REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PAAAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YAAGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSAV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXDPI HYDKITEEIN KAVDEAVAAI EKSETFDPMK DATA SEQUENCE VPDHSDKFER HIXXXXXKGE LDMRNIQVRG LKQMKRVGDA NVKSEDGVVK DATA SEQUENCE AHLLVGVHDD VVSMEYDLAY KLGDLHPNTH VISDIQDFVV ELSLEVSEEG DATA SEQUENCE NMTLTSFEVR QFANVVNHIG GLSILDPIFA VLSDVLTAIF QDTVRAEMTK DATA SEQUENCE VLAPAFKKEL ERNNQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.566 176.600 -0.057 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 2 I N 3.056 123.590 120.570 -0.060 0.000 2.382 2 I HA 0.249 4.415 4.170 -0.007 0.000 0.286 2 I C 0.231 176.317 176.117 -0.052 0.000 1.002 2 I CA -1.006 60.253 61.300 -0.067 0.000 1.135 2 I CB 1.988 39.937 38.000 -0.085 0.000 1.288 2 I HN 0.699 nan 8.210 nan 0.000 0.448 3 E N 6.054 126.226 120.200 -0.047 0.000 2.868 3 E HA -0.128 4.218 4.350 -0.007 0.000 0.246 3 E C 0.003 176.583 176.600 -0.034 0.000 0.962 3 E CA 0.654 57.033 56.400 -0.036 0.000 0.955 3 E CB 0.583 30.263 29.700 -0.032 0.000 0.903 3 E HN 0.542 nan 8.360 nan 0.000 0.524 4 E N 0.988 121.173 120.200 -0.026 0.000 2.373 4 E HA 0.199 4.545 4.350 -0.007 0.000 0.263 4 E C 0.714 177.305 176.600 -0.015 0.000 1.073 4 E CA 0.380 56.768 56.400 -0.020 0.000 0.894 4 E CB 0.570 30.261 29.700 -0.016 0.000 1.008 4 E HN 0.649 nan 8.360 nan 0.000 0.420 5 G N 1.440 110.235 108.800 -0.008 0.000 2.179 5 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.257 5 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.257 5 G C -0.088 174.811 174.900 -0.003 0.000 1.010 5 G CA 0.753 45.852 45.100 -0.002 0.000 0.736 5 G HN 0.741 nan 8.290 nan 0.000 0.513 6 K N -0.500 119.894 120.400 -0.010 0.000 2.525 6 K HA 0.844 5.160 4.320 -0.007 0.000 0.254 6 K C -0.797 175.778 176.600 -0.042 0.000 0.934 6 K CA -0.493 55.783 56.287 -0.019 0.000 0.802 6 K CB 1.486 33.971 32.500 -0.025 0.000 1.295 6 K HN 0.710 nan 8.250 nan 0.000 0.433 7 L N 2.347 123.532 121.223 -0.063 0.000 2.298 7 L HA 0.586 4.922 4.340 -0.007 0.000 0.284 7 L C -0.773 176.020 176.870 -0.128 0.000 1.013 7 L CA -1.433 53.332 54.840 -0.126 0.000 0.824 7 L CB 1.875 43.794 42.059 -0.233 0.000 1.221 7 L HN 0.489 nan 8.230 nan 0.000 0.418 8 V N 5.262 125.107 119.914 -0.115 0.000 2.357 8 V HA 0.464 4.580 4.120 -0.007 0.000 0.284 8 V C 0.171 176.211 176.094 -0.091 0.000 1.018 8 V CA -0.326 61.923 62.300 -0.085 0.000 0.841 8 V CB 1.816 33.586 31.823 -0.088 0.000 0.991 8 V HN 0.514 nan 8.190 nan 0.000 0.437 9 I N 3.492 124.067 120.570 0.008 0.000 2.525 9 I HA 0.488 4.654 4.170 -0.007 0.000 0.301 9 I C -0.940 175.382 176.117 0.342 0.000 0.992 9 I CA -0.490 60.884 61.300 0.123 0.000 1.162 9 I CB 2.024 40.117 38.000 0.155 0.000 1.332 9 I HN 0.478 nan 8.210 nan 0.000 0.458 10 W N 6.448 127.822 121.300 0.124 0.000 2.532 10 W HA 0.698 5.354 4.660 -0.007 0.000 0.321 10 W C -0.500 176.142 176.519 0.206 0.000 1.037 10 W CA -0.924 56.483 57.345 0.104 0.000 1.220 10 W CB 1.368 30.862 29.460 0.057 0.000 1.361 10 W HN 0.201 nan 8.180 nan 0.000 0.468 11 I N 3.068 123.827 120.570 0.317 0.000 2.913 11 I HA 0.322 4.488 4.170 -0.007 0.000 0.302 11 I C -0.395 175.834 176.117 0.186 0.000 1.246 11 I CA -0.880 60.576 61.300 0.260 0.000 1.010 11 I CB 1.931 39.977 38.000 0.076 0.000 1.259 11 I HN 0.254 nan 8.210 nan 0.000 0.434 12 N N 2.823 121.622 118.700 0.164 0.000 2.453 12 N HA 0.217 4.953 4.740 -0.007 0.000 0.253 12 N C 0.983 176.504 175.510 0.019 0.000 1.252 12 N CA 1.014 54.111 53.050 0.077 0.000 0.917 12 N CB 1.494 39.942 38.487 -0.065 0.000 1.117 12 N HN 0.725 nan 8.380 nan 0.000 0.442 13 G N 0.573 109.346 108.800 -0.045 0.000 2.625 13 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.214 13 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.214 13 G C 0.576 175.444 174.900 -0.053 0.000 1.132 13 G CA 0.864 45.899 45.100 -0.110 0.000 0.782 13 G HN 0.825 nan 8.290 nan 0.000 0.538 14 D N -0.699 119.591 120.400 -0.183 0.000 2.360 14 D HA 0.088 4.724 4.640 -0.007 0.000 0.210 14 D C 0.928 177.124 176.300 -0.172 0.000 1.047 14 D CA 0.119 53.977 54.000 -0.238 0.000 0.854 14 D CB 0.272 40.752 40.800 -0.534 0.000 0.936 14 D HN -0.030 nan 8.370 nan 0.000 0.514 15 K N 0.316 120.635 120.400 -0.135 0.000 2.132 15 K HA 0.535 4.851 4.320 -0.007 0.000 0.241 15 K C 0.882 177.419 176.600 -0.105 0.000 1.000 15 K CA -0.712 55.521 56.287 -0.090 0.000 0.911 15 K CB 0.761 33.204 32.500 -0.095 0.000 1.093 15 K HN 0.033 nan 8.250 nan 0.000 0.460 16 G N 1.899 110.636 108.800 -0.104 0.000 3.102 16 G HA2 0.067 4.023 3.960 -0.007 0.000 0.264 16 G HA3 0.067 4.023 3.960 -0.007 0.000 0.264 16 G C 0.809 175.616 174.900 -0.155 0.000 0.788 16 G CA -0.111 44.883 45.100 -0.176 0.000 2.029 16 G HN 0.594 nan 8.290 nan 0.000 0.608 17 Y N -0.225 120.047 120.300 -0.047 0.000 2.242 17 Y HA -0.101 4.445 4.550 -0.006 0.000 0.291 17 Y C 2.099 178.009 175.900 0.017 0.000 1.137 17 Y CA 0.901 58.989 58.100 -0.020 0.000 1.181 17 Y CB -0.483 38.004 38.460 0.044 0.000 0.989 17 Y HN 0.275 nan 8.280 nan 0.000 0.527 18 N N 0.904 119.559 118.700 -0.076 0.000 2.309 18 N HA -0.084 4.652 4.740 -0.007 0.000 0.182 18 N C 2.020 177.546 175.510 0.026 0.000 1.018 18 N CA 1.270 54.352 53.050 0.053 0.000 0.876 18 N CB -0.529 37.929 38.487 -0.048 0.000 0.972 18 N HN 0.653 nan 8.380 nan 0.000 0.434 19 G N 1.106 109.888 108.800 -0.031 0.000 2.394 19 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.215 19 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.215 19 G C 1.490 176.412 174.900 0.037 0.000 1.165 19 G CA 0.103 45.203 45.100 -0.000 0.000 0.784 19 G HN 0.224 nan 8.290 nan 0.000 0.535 20 L N 1.350 122.593 121.223 0.033 0.000 2.362 20 L HA 0.281 4.616 4.340 -0.007 0.000 0.219 20 L C 2.797 179.749 176.870 0.137 0.000 1.134 20 L CA 1.501 56.380 54.840 0.065 0.000 0.807 20 L CB -0.387 41.657 42.059 -0.024 0.000 0.927 20 L HN 0.215 nan 8.230 nan 0.000 0.447 21 A N -0.786 122.108 122.820 0.122 0.000 1.897 21 A HA -0.137 4.179 4.320 -0.007 0.000 0.215 21 A C 2.119 179.782 177.584 0.131 0.000 1.181 21 A CA 1.325 53.439 52.037 0.129 0.000 0.620 21 A CB -0.416 18.664 19.000 0.133 0.000 0.821 21 A HN 0.559 nan 8.150 nan 0.000 0.443 22 E N -0.535 119.734 120.200 0.114 0.000 2.077 22 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 22 E C 1.697 178.388 176.600 0.152 0.000 0.989 22 E CA 1.290 57.757 56.400 0.111 0.000 0.800 22 E CB -0.318 29.431 29.700 0.081 0.000 0.746 22 E HN 0.353 nan 8.360 nan 0.000 0.452 23 V N 0.692 120.710 119.914 0.173 0.000 3.444 23 V HA -0.007 4.108 4.120 -0.007 0.000 0.271 23 V C 1.559 177.899 176.094 0.410 0.000 1.188 23 V CA 1.494 63.937 62.300 0.238 0.000 1.168 23 V CB -0.142 31.775 31.823 0.156 0.000 0.810 23 V HN 0.348 nan 8.190 nan 0.000 0.500 24 G N -0.796 108.202 108.800 0.330 0.000 2.510 24 G HA2 -0.034 3.921 3.960 -0.007 0.000 0.212 24 G HA3 -0.034 3.921 3.960 -0.007 0.000 0.212 24 G C 1.492 176.533 174.900 0.236 0.000 1.151 24 G CA -0.027 45.248 45.100 0.290 0.000 0.817 24 G HN 0.388 nan 8.290 nan 0.000 0.534 25 K N 0.798 121.311 120.400 0.188 0.000 2.211 25 K HA 0.020 4.336 4.320 -0.007 0.000 0.203 25 K C 2.188 178.898 176.600 0.182 0.000 1.050 25 K CA 0.838 57.214 56.287 0.148 0.000 0.945 25 K CB -0.007 32.561 32.500 0.113 0.000 0.732 25 K HN 0.271 nan 8.250 nan 0.000 0.451 26 K N 0.849 121.401 120.400 0.254 0.000 2.002 26 K HA -0.111 4.205 4.320 -0.007 0.000 0.209 26 K C 1.897 178.731 176.600 0.391 0.000 1.048 26 K CA 1.087 57.562 56.287 0.313 0.000 0.930 26 K CB -0.577 32.146 32.500 0.373 0.000 0.714 26 K HN -0.021 nan 8.250 nan 0.000 0.438 27 F N 1.886 121.950 119.950 0.191 0.000 2.161 27 F HA -0.127 4.395 4.527 -0.007 0.000 0.300 27 F C 2.153 177.915 175.800 -0.063 0.000 1.089 27 F CA 1.967 59.868 58.000 -0.165 0.000 1.282 27 F CB -0.247 38.652 39.000 -0.168 0.000 1.010 27 F HN 0.331 nan 8.300 nan 0.000 0.485 28 E N 0.377 120.631 120.200 0.091 0.000 2.015 28 E HA -0.272 4.073 4.350 -0.007 0.000 0.191 28 E C 1.999 178.586 176.600 -0.022 0.000 0.991 28 E CA 1.057 57.457 56.400 0.001 0.000 0.802 28 E CB -0.355 29.376 29.700 0.052 0.000 0.759 28 E HN 0.291 nan 8.360 nan 0.000 0.447 29 K N -0.073 120.351 120.400 0.041 0.000 2.664 29 K HA -0.119 4.197 4.320 -0.007 0.000 0.193 29 K C -0.085 176.536 176.600 0.035 0.000 1.028 29 K CA 1.022 57.333 56.287 0.040 0.000 1.005 29 K CB 0.193 32.733 32.500 0.067 0.000 0.815 29 K HN 0.128 nan 8.250 nan 0.000 0.496 30 D N -1.583 118.817 120.400 -0.001 0.000 2.516 30 D HA 0.059 4.695 4.640 -0.007 0.000 0.241 30 D C 0.035 176.248 176.300 -0.145 0.000 1.246 30 D CA 0.210 54.212 54.000 0.002 0.000 0.808 30 D CB 1.425 42.339 40.800 0.190 0.000 1.147 30 D HN 0.042 nan 8.370 nan 0.000 0.527 31 T N -1.555 112.842 114.554 -0.260 0.000 3.252 31 T HA 0.273 4.618 4.350 -0.007 0.000 0.295 31 T C 1.394 175.970 174.700 -0.206 0.000 0.897 31 T CA 0.296 62.193 62.100 -0.339 0.000 0.905 31 T CB 1.722 70.122 68.868 -0.780 0.000 1.202 31 T HN 0.126 nan 8.240 nan 0.000 0.592 32 G N 2.282 111.002 108.800 -0.135 0.000 2.270 32 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.268 32 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.268 32 G C 0.162 175.023 174.900 -0.065 0.000 0.982 32 G CA 0.108 45.164 45.100 -0.074 0.000 0.628 32 G HN 0.520 nan 8.290 nan 0.000 0.544 33 I N 2.122 122.630 120.570 -0.103 0.000 2.363 33 I HA 0.464 4.630 4.170 -0.007 0.000 0.292 33 I C 1.125 177.252 176.117 0.017 0.000 1.075 33 I CA -0.031 61.245 61.300 -0.039 0.000 1.333 33 I CB -0.086 37.904 38.000 -0.017 0.000 1.415 33 I HN 0.417 nan 8.210 nan 0.000 0.502 34 K N 6.266 126.675 120.400 0.014 0.000 2.298 34 K HA 0.519 4.835 4.320 -0.007 0.000 0.280 34 K C -0.452 176.154 176.600 0.011 0.000 1.032 34 K CA -0.364 55.936 56.287 0.022 0.000 0.958 34 K CB 0.639 33.145 32.500 0.012 0.000 0.978 34 K HN 0.441 nan 8.250 nan 0.000 0.472 35 V N 1.966 121.880 119.914 0.000 0.000 2.581 35 V HA 0.622 4.738 4.120 -0.007 0.000 0.303 35 V C 0.116 176.184 176.094 -0.043 0.000 1.041 35 V CA -0.699 61.553 62.300 -0.080 0.000 0.907 35 V CB 2.199 33.892 31.823 -0.217 0.000 0.994 35 V HN 0.930 nan 8.190 nan 0.000 0.442 36 T N 3.247 117.771 114.554 -0.050 0.000 2.841 36 T HA 0.537 4.883 4.350 -0.007 0.000 0.285 36 T C -0.618 174.092 174.700 0.017 0.000 0.991 36 T CA -0.351 61.746 62.100 -0.004 0.000 0.966 36 T CB 1.580 70.450 68.868 0.003 0.000 0.962 36 T HN 0.356 nan 8.240 nan 0.000 0.438 37 V N 4.269 124.211 119.914 0.046 0.000 2.398 37 V HA 0.490 4.606 4.120 -0.007 0.000 0.286 37 V C 0.007 176.130 176.094 0.050 0.000 1.026 37 V CA -0.701 61.647 62.300 0.081 0.000 0.868 37 V CB 1.368 33.256 31.823 0.108 0.000 0.982 37 V HN 0.850 nan 8.190 nan 0.000 0.443 38 E N 2.924 123.167 120.200 0.072 0.000 2.336 38 E HA 0.610 4.955 4.350 -0.007 0.000 0.267 38 E C -1.338 175.147 176.600 -0.191 0.000 0.906 38 E CA -0.891 55.432 56.400 -0.128 0.000 0.781 38 E CB 2.247 31.931 29.700 -0.026 0.000 1.261 38 E HN 0.982 nan 8.360 nan 0.000 0.436 39 H N -1.295 117.580 119.070 -0.326 0.000 2.448 39 H HA 0.408 4.960 4.556 -0.006 0.000 0.237 39 H C -2.863 172.252 175.328 -0.354 0.000 1.391 39 H CA -2.473 53.370 56.048 -0.341 0.000 1.477 39 H CB -0.242 29.245 29.762 -0.458 0.000 1.520 39 H HN 0.131 nan 8.280 nan 0.000 0.502 40 P HA 0.062 nan 4.420 nan 0.000 0.272 40 P C -0.025 177.113 177.300 -0.270 0.000 1.223 40 P CA -0.196 62.623 63.100 -0.469 0.000 0.784 40 P CB 0.923 32.098 31.700 -0.875 0.000 0.923 41 D N 1.779 122.062 120.400 -0.195 0.000 2.341 41 D HA 0.039 4.675 4.640 -0.007 0.000 0.245 41 D C 0.440 176.661 176.300 -0.131 0.000 1.106 41 D CA -0.058 53.874 54.000 -0.113 0.000 0.905 41 D CB 0.420 41.175 40.800 -0.076 0.000 1.202 41 D HN 0.358 nan 8.370 nan 0.000 0.426 42 K N 0.576 120.927 120.400 -0.082 0.000 3.012 42 K HA -0.227 4.089 4.320 -0.007 0.000 0.259 42 K C 1.309 177.804 176.600 -0.174 0.000 0.989 42 K CA 0.019 56.247 56.287 -0.098 0.000 0.728 42 K CB -1.325 31.137 32.500 -0.063 0.000 1.260 42 K HN 0.364 nan 8.250 nan 0.000 0.480 43 L N -0.430 120.663 121.223 -0.217 0.000 2.353 43 L HA -0.128 4.208 4.340 -0.007 0.000 0.220 43 L C 2.126 178.855 176.870 -0.234 0.000 1.133 43 L CA 1.930 56.611 54.840 -0.265 0.000 0.798 43 L CB -0.435 41.448 42.059 -0.293 0.000 0.922 43 L HN 0.251 nan 8.230 nan 0.000 0.445 44 E N -0.212 119.682 120.200 -0.510 0.000 2.427 44 E HA -0.155 4.191 4.350 -0.007 0.000 0.196 44 E C 1.197 177.663 176.600 -0.223 0.000 1.028 44 E CA 0.862 56.859 56.400 -0.671 0.000 0.864 44 E CB -0.199 28.586 29.700 -1.525 0.000 0.813 44 E HN 0.703 nan 8.360 nan 0.000 0.514 45 E N 1.126 121.239 120.200 -0.144 0.000 2.244 45 E HA 0.094 4.440 4.350 -0.007 0.000 0.196 45 E C 1.824 178.434 176.600 0.017 0.000 0.939 45 E CA 0.234 56.615 56.400 -0.032 0.000 0.884 45 E CB 0.138 29.827 29.700 -0.019 0.000 0.850 45 E HN 0.273 nan 8.360 nan 0.000 0.481 46 K N 0.534 120.938 120.400 0.006 0.000 2.057 46 K HA -0.097 4.219 4.320 -0.007 0.000 0.206 46 K C 2.048 178.744 176.600 0.159 0.000 1.050 46 K CA 0.995 57.321 56.287 0.066 0.000 0.935 46 K CB -0.244 32.259 32.500 0.005 0.000 0.715 46 K HN -0.007 nan 8.250 nan 0.000 0.439 47 F N 3.586 123.568 119.950 0.053 0.000 2.046 47 F HA -0.126 4.397 4.527 -0.007 0.000 0.297 47 F C -1.180 174.484 175.800 -0.225 0.000 1.123 47 F CA 0.875 58.829 58.000 -0.076 0.000 1.199 47 F CB -1.036 37.772 39.000 -0.320 0.000 0.972 47 F HN -0.033 nan 8.300 nan 0.000 0.474 48 P HA -0.127 nan 4.420 nan 0.000 0.250 48 P C 0.020 177.221 177.300 -0.166 0.000 1.239 48 P CA 1.358 64.238 63.100 -0.367 0.000 0.756 48 P CB -0.025 31.677 31.700 0.002 0.000 1.013 49 Q N -1.099 118.585 119.800 -0.193 0.000 2.361 49 Q HA 0.008 4.344 4.340 -0.007 0.000 0.182 49 Q C 2.194 178.093 176.000 -0.168 0.000 0.650 49 Q CA 0.377 56.100 55.803 -0.133 0.000 0.842 49 Q CB -0.383 28.323 28.738 -0.053 0.000 1.211 49 Q HN 0.043 nan 8.270 nan 0.000 0.502 50 V N 0.023 119.869 119.914 -0.113 0.000 2.370 50 V HA -0.226 3.890 4.120 -0.007 0.000 0.252 50 V C 2.085 178.067 176.094 -0.187 0.000 1.068 50 V CA 2.206 64.453 62.300 -0.089 0.000 1.061 50 V CB -1.313 30.531 31.823 0.035 0.000 0.656 50 V HN 0.353 nan 8.190 nan 0.000 0.455 51 A N 0.621 123.238 122.820 -0.338 0.000 1.929 51 A HA 0.276 4.592 4.320 -0.007 0.000 0.216 51 A C 2.474 179.862 177.584 -0.326 0.000 1.176 51 A CA 1.699 53.485 52.037 -0.419 0.000 0.628 51 A CB -1.032 17.464 19.000 -0.839 0.000 0.816 51 A HN 1.086 nan 8.150 nan 0.000 0.444 52 A N -0.050 122.582 122.820 -0.314 0.000 2.194 52 A HA -0.063 4.253 4.320 -0.007 0.000 0.220 52 A C 1.745 179.236 177.584 -0.155 0.000 1.162 52 A CA 1.990 53.898 52.037 -0.214 0.000 0.674 52 A CB -1.003 17.890 19.000 -0.179 0.000 0.789 52 A HN 0.875 nan 8.150 nan 0.000 0.470 53 T N -5.003 109.462 114.554 -0.149 0.000 3.355 53 T HA 0.471 4.817 4.350 -0.007 0.000 0.276 53 T C 0.910 175.547 174.700 -0.105 0.000 1.003 53 T CA 0.630 62.663 62.100 -0.111 0.000 0.943 53 T CB -0.200 68.611 68.868 -0.096 0.000 1.158 53 T HN 1.639 nan 8.240 nan 0.000 0.513 54 G N 0.991 109.720 108.800 -0.118 0.000 2.283 54 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.280 54 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.280 54 G C -0.209 174.625 174.900 -0.110 0.000 1.029 54 G CA 0.510 45.548 45.100 -0.105 0.000 0.840 54 G HN 0.779 nan 8.290 nan 0.000 0.505 55 D N -1.889 118.430 120.400 -0.136 0.000 2.758 55 D HA 0.736 5.372 4.640 -0.007 0.000 0.262 55 D C 0.950 177.132 176.300 -0.196 0.000 1.113 55 D CA 1.295 55.214 54.000 -0.135 0.000 1.114 55 D CB 0.996 41.736 40.800 -0.100 0.000 1.363 55 D HN 1.361 nan 8.370 nan 0.000 0.617 56 G N -0.397 108.270 108.800 -0.222 0.000 2.587 56 G HA2 -0.049 3.907 3.960 -0.007 0.000 0.212 56 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.212 56 G C -2.567 172.004 174.900 -0.547 0.000 1.327 56 G CA -0.317 44.518 45.100 -0.441 0.000 0.898 56 G HN 0.558 nan 8.290 nan 0.000 0.551 57 P HA 0.412 nan 4.420 nan 0.000 0.301 57 P C -0.196 176.903 177.300 -0.335 0.000 1.309 57 P CA -0.145 62.555 63.100 -0.667 0.000 0.782 57 P CB 1.266 32.310 31.700 -1.093 0.000 1.282 58 D N -0.722 119.540 120.400 -0.231 0.000 2.259 58 D HA 0.141 4.777 4.640 -0.007 0.000 0.216 58 D C 0.623 176.862 176.300 -0.101 0.000 0.961 58 D CA 1.120 55.040 54.000 -0.133 0.000 0.878 58 D CB 0.443 41.179 40.800 -0.107 0.000 1.009 58 D HN 0.292 nan 8.370 nan 0.000 0.490 59 I N 1.494 122.013 120.570 -0.085 0.000 2.433 59 I HA 0.358 4.524 4.170 -0.007 0.000 0.292 59 I C -0.556 175.567 176.117 0.010 0.000 1.001 59 I CA -0.780 60.508 61.300 -0.021 0.000 1.119 59 I CB 3.054 41.124 38.000 0.117 0.000 1.289 59 I HN -0.145 nan 8.210 nan 0.000 0.438 60 I N 5.724 126.243 120.570 -0.086 0.000 2.418 60 I HA 0.447 4.613 4.170 -0.007 0.000 0.287 60 I C -1.423 174.786 176.117 0.154 0.000 1.008 60 I CA -0.435 60.845 61.300 -0.034 0.000 1.104 60 I CB 1.103 38.727 38.000 -0.626 0.000 1.264 60 I HN 0.338 nan 8.210 nan 0.000 0.438 61 F N 8.176 128.290 119.950 0.274 0.000 2.408 61 F HA 0.564 5.087 4.527 -0.007 0.000 0.344 61 F C -0.249 175.855 175.800 0.508 0.000 1.112 61 F CA 0.070 58.275 58.000 0.343 0.000 1.096 61 F CB 1.173 40.308 39.000 0.226 0.000 1.129 61 F HN 0.477 nan 8.300 nan 0.000 0.486 62 W N 1.609 123.148 121.300 0.398 0.000 3.002 62 W HA 0.512 5.168 4.660 -0.006 0.000 0.346 62 W C -1.426 175.236 176.519 0.237 0.000 1.158 62 W CA -1.267 56.275 57.345 0.328 0.000 1.150 62 W CB 0.999 30.696 29.460 0.395 0.000 1.446 62 W HN 0.677 nan 8.180 nan 0.000 0.564 63 A N 2.310 125.022 122.820 -0.180 0.000 2.492 63 A HA 0.066 4.382 4.320 -0.007 0.000 0.236 63 A C 1.351 179.100 177.584 0.275 0.000 1.078 63 A CA 1.088 53.123 52.037 -0.005 0.000 0.773 63 A CB -0.131 18.767 19.000 -0.170 0.000 1.023 63 A HN 0.813 nan 8.150 nan 0.000 0.504 64 H N 1.077 120.142 119.070 -0.009 0.000 2.491 64 H HA -0.132 4.420 4.556 -0.007 0.000 0.290 64 H C 1.086 176.500 175.328 0.144 0.000 1.050 64 H CA 1.433 57.459 56.048 -0.037 0.000 1.309 64 H CB -0.515 29.197 29.762 -0.082 0.000 1.392 64 H HN 0.809 nan 8.280 nan 0.000 0.554 65 D N 1.374 121.457 120.400 -0.529 0.000 2.221 65 D HA -0.215 4.421 4.640 -0.007 0.000 0.204 65 D C 1.994 178.229 176.300 -0.108 0.000 0.982 65 D CA 0.737 54.502 54.000 -0.390 0.000 0.857 65 D CB -0.491 40.165 40.800 -0.240 0.000 0.934 65 D HN 0.398 nan 8.370 nan 0.000 0.475 66 R N -1.442 119.085 120.500 0.045 0.000 2.362 66 R HA 0.156 4.492 4.340 -0.007 0.000 0.227 66 R C 0.936 176.808 176.300 -0.713 0.000 0.905 66 R CA -0.258 55.687 56.100 -0.257 0.000 1.067 66 R CB 0.002 30.160 30.300 -0.238 0.000 1.078 66 R HN 0.005 nan 8.270 nan 0.000 0.516 67 F N -1.276 118.423 119.950 -0.419 0.000 2.569 67 F HA 0.251 4.774 4.527 -0.007 0.000 0.295 67 F C 2.210 177.852 175.800 -0.264 0.000 1.115 67 F CA 0.757 58.585 58.000 -0.287 0.000 1.450 67 F CB -0.095 38.903 39.000 -0.002 0.000 1.107 67 F HN 0.096 nan 8.300 nan 0.000 0.563 68 G N -0.168 108.507 108.800 -0.209 0.000 2.422 68 G HA2 -0.137 3.819 3.960 -0.007 0.000 0.218 68 G HA3 -0.137 3.819 3.960 -0.007 0.000 0.218 68 G C 2.016 176.567 174.900 -0.582 0.000 1.140 68 G CA 0.884 45.660 45.100 -0.541 0.000 0.775 68 G HN 0.477 nan 8.290 nan 0.000 0.545 69 G N 0.085 108.646 108.800 -0.398 0.000 2.404 69 G HA2 -0.112 3.843 3.960 -0.007 0.000 0.214 69 G HA3 -0.112 3.843 3.960 -0.007 0.000 0.214 69 G C 1.580 176.454 174.900 -0.043 0.000 1.189 69 G CA 0.831 45.787 45.100 -0.241 0.000 0.789 69 G HN 0.335 nan 8.290 nan 0.000 0.533 70 Y N 1.654 121.919 120.300 -0.058 0.000 2.193 70 Y HA -0.079 4.467 4.550 -0.007 0.000 0.285 70 Y C 3.095 179.024 175.900 0.048 0.000 1.166 70 Y CA 0.190 58.297 58.100 0.011 0.000 1.181 70 Y CB -1.206 37.294 38.460 0.067 0.000 0.976 70 Y HN 0.275 nan 8.280 nan 0.000 0.520 71 A N -0.146 122.802 122.820 0.213 0.000 1.858 71 A HA -0.277 4.039 4.320 -0.007 0.000 0.216 71 A C 2.290 180.023 177.584 0.249 0.000 1.190 71 A CA 1.806 53.992 52.037 0.250 0.000 0.617 71 A CB -0.957 18.255 19.000 0.354 0.000 0.827 71 A HN 0.496 nan 8.150 nan 0.000 0.443 72 Q N -0.212 119.749 119.800 0.268 0.000 2.181 72 Q HA -0.130 4.206 4.340 -0.007 0.000 0.205 72 Q C 1.787 177.868 176.000 0.136 0.000 0.980 72 Q CA 1.629 57.586 55.803 0.256 0.000 0.862 72 Q CB -0.129 28.760 28.738 0.251 0.000 0.905 72 Q HN 0.588 nan 8.270 nan 0.000 0.429 73 S N -0.830 114.936 115.700 0.110 0.000 2.607 73 S HA 0.076 4.542 4.470 -0.007 0.000 0.224 73 S C 1.028 175.654 174.600 0.043 0.000 0.969 73 S CA 0.607 58.847 58.200 0.066 0.000 0.927 73 S CB 0.138 63.373 63.200 0.058 0.000 0.772 73 S HN 0.716 nan 8.310 nan 0.000 0.533 74 G N 1.254 110.099 108.800 0.074 0.000 2.179 74 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.257 74 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.257 74 G C 0.549 175.465 174.900 0.027 0.000 1.010 74 G CA 0.511 45.643 45.100 0.053 0.000 0.736 74 G HN 0.530 nan 8.290 nan 0.000 0.513 75 L N -1.143 120.101 121.223 0.035 0.000 2.341 75 L HA 0.344 4.680 4.340 -0.007 0.000 0.214 75 L C 1.455 178.391 176.870 0.110 0.000 1.115 75 L CA 0.393 55.222 54.840 -0.019 0.000 0.820 75 L CB -0.023 41.930 42.059 -0.177 0.000 0.944 75 L HN 0.216 nan 8.230 nan 0.000 0.452 76 L N 0.513 121.830 121.223 0.157 0.000 2.295 76 L HA 0.522 4.858 4.340 -0.007 0.000 0.285 76 L C 0.191 177.122 176.870 0.101 0.000 1.035 76 L CA -0.537 54.399 54.840 0.161 0.000 0.806 76 L CB 1.554 43.744 42.059 0.219 0.000 1.214 76 L HN -0.075 nan 8.230 nan 0.000 0.426 77 A N 3.055 125.913 122.820 0.063 0.000 2.309 77 A HA 0.225 4.541 4.320 -0.007 0.000 0.290 77 A C 0.155 177.752 177.584 0.021 0.000 1.206 77 A CA -0.430 51.627 52.037 0.032 0.000 0.850 77 A CB 0.275 19.280 19.000 0.009 0.000 1.118 77 A HN 0.795 nan 8.150 nan 0.000 0.523 78 E N 2.664 122.882 120.200 0.031 0.000 2.608 78 E HA 0.098 4.444 4.350 -0.007 0.000 0.259 78 E C -0.150 176.443 176.600 -0.011 0.000 0.951 78 E CA 0.110 56.525 56.400 0.026 0.000 0.945 78 E CB 0.190 29.909 29.700 0.030 0.000 0.916 78 E HN 0.610 nan 8.360 nan 0.000 0.477 79 I N 1.535 122.086 120.570 -0.032 0.000 2.488 79 I HA 0.414 4.580 4.170 -0.007 0.000 0.299 79 I C -0.177 175.945 176.117 0.009 0.000 0.984 79 I CA -0.693 60.563 61.300 -0.073 0.000 1.250 79 I CB 1.893 39.736 38.000 -0.262 0.000 1.389 79 I HN 0.435 nan 8.210 nan 0.000 0.488 80 T N 2.102 116.678 114.554 0.037 0.000 3.305 80 T HA 0.479 4.825 4.350 -0.007 0.000 0.348 80 T C -2.155 172.568 174.700 0.038 0.000 1.394 80 T CA -1.029 61.087 62.100 0.026 0.000 1.549 80 T CB 0.137 69.012 68.868 0.011 0.000 0.962 80 T HN 0.654 nan 8.240 nan 0.000 0.609 81 P HA 0.580 nan 4.420 nan 0.000 0.282 81 P C 0.019 177.311 177.300 -0.014 0.000 1.249 81 P CA -0.457 62.644 63.100 0.002 0.000 0.806 81 P CB 1.012 32.743 31.700 0.052 0.000 0.984 82 A N 2.213 125.041 122.820 0.012 0.000 2.531 82 A HA 0.331 4.647 4.320 -0.007 0.000 0.236 82 A C 1.709 179.314 177.584 0.035 0.000 1.062 82 A CA 0.332 52.386 52.037 0.030 0.000 0.760 82 A CB -0.326 18.705 19.000 0.052 0.000 0.995 82 A HN 0.662 nan 8.150 nan 0.000 0.501 83 A N 2.588 125.401 122.820 -0.012 0.000 1.997 83 A HA 0.011 4.327 4.320 -0.007 0.000 0.221 83 A C 2.345 179.924 177.584 -0.009 0.000 1.172 83 A CA 2.552 54.564 52.037 -0.042 0.000 0.645 83 A CB -0.947 18.031 19.000 -0.037 0.000 0.813 83 A HN 1.816 nan 8.150 nan 0.000 0.454 84 A N -1.778 121.059 122.820 0.030 0.000 2.019 84 A HA -0.012 4.304 4.320 -0.007 0.000 0.219 84 A C 1.985 179.608 177.584 0.063 0.000 1.164 84 A CA 1.547 53.607 52.037 0.038 0.000 0.644 84 A CB -0.571 18.458 19.000 0.048 0.000 0.805 84 A HN 0.679 nan 8.150 nan 0.000 0.449 85 F N 0.362 120.294 119.950 -0.031 0.000 2.187 85 F HA -0.060 4.463 4.527 -0.007 0.000 0.295 85 F C 2.453 178.293 175.800 0.067 0.000 1.091 85 F CA 1.670 59.671 58.000 0.002 0.000 1.308 85 F CB -0.268 38.724 39.000 -0.012 0.000 1.030 85 F HN 0.262 nan 8.300 nan 0.000 0.487 86 Q N -0.067 119.770 119.800 0.063 0.000 2.234 86 Q HA -0.212 4.124 4.340 -0.007 0.000 0.206 86 Q C 1.391 177.436 176.000 0.074 0.000 0.980 86 Q CA 1.564 57.293 55.803 -0.123 0.000 0.869 86 Q CB -0.293 28.127 28.738 -0.530 0.000 0.912 86 Q HN 0.468 nan 8.270 nan 0.000 0.436 87 D N 0.469 120.857 120.400 -0.020 0.000 2.317 87 D HA -0.064 4.572 4.640 -0.007 0.000 0.211 87 D C 1.218 177.462 176.300 -0.094 0.000 0.966 87 D CA 0.765 54.748 54.000 -0.028 0.000 0.876 87 D CB 0.092 40.871 40.800 -0.036 0.000 0.927 87 D HN 0.222 nan 8.370 nan 0.000 0.519 88 K N -0.187 120.108 120.400 -0.175 0.000 2.439 88 K HA -0.003 4.313 4.320 -0.007 0.000 0.197 88 K C 0.130 176.527 176.600 -0.340 0.000 1.041 88 K CA 0.317 56.431 56.287 -0.288 0.000 0.970 88 K CB 0.426 32.659 32.500 -0.445 0.000 0.773 88 K HN 0.002 nan 8.250 nan 0.000 0.479 89 L N -0.128 120.958 121.223 -0.229 0.000 2.341 89 L HA 0.283 4.619 4.340 -0.007 0.000 0.267 89 L C -0.437 176.273 176.870 -0.268 0.000 1.009 89 L CA -0.947 53.688 54.840 -0.340 0.000 0.819 89 L CB 0.647 42.430 42.059 -0.459 0.000 1.323 89 L HN -0.085 nan 8.230 nan 0.000 0.425 90 Y N 2.441 122.609 120.300 -0.220 0.000 2.712 90 Y HA 0.010 4.556 4.550 -0.007 0.000 0.333 90 Y C -1.295 174.513 175.900 -0.153 0.000 1.225 90 Y CA -0.916 57.082 58.100 -0.170 0.000 1.499 90 Y CB -0.179 38.123 38.460 -0.263 0.000 1.288 90 Y HN 0.549 nan 8.280 nan 0.000 0.575 91 P HA -0.286 nan 4.420 nan 0.000 0.216 91 P C 1.545 178.980 177.300 0.224 0.000 1.157 91 P CA 2.044 65.310 63.100 0.276 0.000 0.880 91 P CB -0.165 31.687 31.700 0.253 0.000 0.791 92 F N 0.099 120.150 119.950 0.169 0.000 2.202 92 F HA -0.167 4.356 4.527 -0.007 0.000 0.301 92 F C 1.859 177.687 175.800 0.047 0.000 1.082 92 F CA 1.770 59.831 58.000 0.101 0.000 1.313 92 F CB -2.398 36.633 39.000 0.052 0.000 1.024 92 F HN -0.078 nan 8.300 nan 0.000 0.495 93 T N -3.751 110.234 114.554 -0.948 0.000 3.007 93 T HA -0.189 4.157 4.350 -0.007 0.000 0.270 93 T C 1.420 175.847 174.700 -0.455 0.000 1.107 93 T CA 1.176 62.804 62.100 -0.786 0.000 1.118 93 T CB -1.081 67.237 68.868 -0.918 0.000 0.889 93 T HN 0.618 nan 8.240 nan 0.000 0.506 94 W N 1.368 122.599 121.300 -0.114 0.000 2.704 94 W HA 0.250 4.906 4.660 -0.006 0.000 0.266 94 W C 2.057 178.600 176.519 0.039 0.000 1.266 94 W CA -0.229 57.112 57.345 -0.007 0.000 1.377 94 W CB 0.276 29.749 29.460 0.021 0.000 1.082 94 W HN 0.175 nan 8.180 nan 0.000 0.608 95 D N 0.461 121.016 120.400 0.258 0.000 2.144 95 D HA -0.150 4.486 4.640 -0.007 0.000 0.200 95 D C 2.215 178.632 176.300 0.194 0.000 0.978 95 D CA 1.613 55.750 54.000 0.227 0.000 0.833 95 D CB -0.537 40.399 40.800 0.226 0.000 0.961 95 D HN 0.129 nan 8.370 nan 0.000 0.470 96 A N 1.108 123.993 122.820 0.109 0.000 1.948 96 A HA -0.152 4.164 4.320 -0.007 0.000 0.220 96 A C 1.978 179.671 177.584 0.181 0.000 1.177 96 A CA 1.521 53.584 52.037 0.044 0.000 0.636 96 A CB -0.527 18.268 19.000 -0.341 0.000 0.815 96 A HN 0.234 nan 8.150 nan 0.000 0.449 97 V N -2.436 117.562 119.914 0.140 0.000 3.021 97 V HA 0.503 4.619 4.120 -0.007 0.000 0.385 97 V C 0.161 176.401 176.094 0.243 0.000 1.303 97 V CA -0.284 62.120 62.300 0.174 0.000 1.471 97 V CB -1.007 30.886 31.823 0.116 0.000 1.419 97 V HN 0.404 nan 8.190 nan 0.000 0.551 98 R N 1.307 121.962 120.500 0.259 0.000 2.358 98 R HA 0.492 4.828 4.340 -0.007 0.000 0.309 98 R C -1.897 174.595 176.300 0.321 0.000 1.026 98 R CA -0.684 55.571 56.100 0.259 0.000 0.909 98 R CB 1.260 31.695 30.300 0.226 0.000 1.153 98 R HN 0.529 nan 8.270 nan 0.000 0.515 99 Y N 4.967 125.350 120.300 0.138 0.000 2.338 99 Y HA 0.292 4.838 4.550 -0.007 0.000 0.333 99 Y C -0.630 175.328 175.900 0.097 0.000 0.968 99 Y CA -1.305 56.868 58.100 0.121 0.000 1.123 99 Y CB 1.249 39.782 38.460 0.122 0.000 1.165 99 Y HN 0.772 nan 8.280 nan 0.000 0.452 100 N N 4.026 122.553 118.700 -0.288 0.000 2.738 100 N HA -0.178 4.558 4.740 -0.007 0.000 0.249 100 N C 0.768 176.231 175.510 -0.079 0.000 1.047 100 N CA 1.332 54.221 53.050 -0.269 0.000 0.707 100 N CB -1.193 37.052 38.487 -0.404 0.000 0.937 100 N HN 1.333 nan 8.380 nan 0.000 0.545 101 G N -0.455 108.343 108.800 -0.003 0.000 2.321 101 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.287 101 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.287 101 G C -0.136 174.786 174.900 0.036 0.000 1.018 101 G CA 1.223 46.339 45.100 0.027 0.000 0.855 101 G HN 0.621 nan 8.290 nan 0.000 0.507 102 K N -0.627 119.812 120.400 0.066 0.000 2.513 102 K HA 0.492 4.808 4.320 -0.007 0.000 0.251 102 K C 0.113 176.791 176.600 0.130 0.000 0.939 102 K CA -1.014 55.319 56.287 0.077 0.000 0.793 102 K CB 1.949 34.487 32.500 0.063 0.000 1.241 102 K HN 0.092 nan 8.250 nan 0.000 0.431 103 L N 4.897 126.191 121.223 0.119 0.000 2.369 103 L HA 0.116 4.452 4.340 -0.007 0.000 0.279 103 L C 1.103 178.061 176.870 0.146 0.000 1.108 103 L CA -0.191 54.752 54.840 0.172 0.000 0.852 103 L CB -0.008 42.155 42.059 0.173 0.000 1.169 103 L HN 0.709 nan 8.230 nan 0.000 0.452 104 I N 0.490 121.169 120.570 0.182 0.000 3.783 104 I HA 0.499 4.665 4.170 -0.007 0.000 0.310 104 I C 0.655 176.856 176.117 0.139 0.000 1.274 104 I CA 0.168 61.575 61.300 0.178 0.000 1.294 104 I CB 0.130 38.292 38.000 0.270 0.000 1.051 104 I HN 0.451 nan 8.210 nan 0.000 0.435 105 A N -0.595 122.275 122.820 0.083 0.000 2.608 105 A HA 0.610 4.926 4.320 -0.007 0.000 0.292 105 A C -1.707 175.882 177.584 0.008 0.000 1.066 105 A CA -0.536 51.475 52.037 -0.043 0.000 0.676 105 A CB 0.222 19.169 19.000 -0.088 0.000 1.277 105 A HN 0.167 nan 8.150 nan 0.000 0.413 106 Y N 2.073 122.371 120.300 -0.004 0.000 2.404 106 Y HA 0.329 4.875 4.550 -0.007 0.000 0.344 106 Y C -1.762 174.006 175.900 -0.221 0.000 0.995 106 Y CA -1.999 56.086 58.100 -0.025 0.000 1.201 106 Y CB 0.982 39.465 38.460 0.037 0.000 1.151 106 Y HN 0.441 nan 8.280 nan 0.000 0.517 107 P HA -0.018 nan 4.420 nan 0.000 0.271 107 P C -0.047 177.122 177.300 -0.219 0.000 1.216 107 P CA 0.260 63.171 63.100 -0.315 0.000 0.776 107 P CB 1.644 33.015 31.700 -0.547 0.000 0.881 108 I N 1.228 121.727 120.570 -0.120 0.000 3.393 108 I HA 0.342 4.507 4.170 -0.007 0.000 0.250 108 I C 1.092 177.202 176.117 -0.013 0.000 1.122 108 I CA 0.263 61.552 61.300 -0.018 0.000 1.484 108 I CB -1.108 36.962 38.000 0.116 0.000 1.468 108 I HN 0.358 nan 8.210 nan 0.000 0.461 109 A N 0.525 123.348 122.820 0.005 0.000 2.594 109 A HA 0.646 4.962 4.320 -0.007 0.000 0.295 109 A C -1.196 176.418 177.584 0.050 0.000 1.071 109 A CA -0.380 51.680 52.037 0.039 0.000 0.685 109 A CB 1.483 20.530 19.000 0.078 0.000 1.285 109 A HN -0.130 nan 8.150 nan 0.000 0.405 110 V N 1.995 121.961 119.914 0.087 0.000 2.461 110 V HA 0.334 4.450 4.120 -0.007 0.000 0.275 110 V C -0.010 176.158 176.094 0.124 0.000 1.047 110 V CA -0.016 62.358 62.300 0.123 0.000 0.955 110 V CB 0.881 32.817 31.823 0.189 0.000 0.988 110 V HN 0.862 nan 8.190 nan 0.000 0.471 111 E N 3.525 123.819 120.200 0.157 0.000 2.183 111 E HA 0.803 5.149 4.350 -0.007 0.000 0.271 111 E C -0.529 176.204 176.600 0.222 0.000 0.919 111 E CA -0.659 55.865 56.400 0.206 0.000 0.781 111 E CB 2.294 32.203 29.700 0.349 0.000 1.140 111 E HN 0.783 nan 8.360 nan 0.000 0.402 112 A N 3.160 126.065 122.820 0.141 0.000 2.520 112 A HA 0.500 4.816 4.320 -0.007 0.000 0.298 112 A C -1.010 176.580 177.584 0.010 0.000 1.051 112 A CA -0.733 51.369 52.037 0.109 0.000 0.690 112 A CB 0.894 19.943 19.000 0.080 0.000 1.281 112 A HN 0.562 nan 8.150 nan 0.000 0.402 113 L N 1.590 122.787 121.223 -0.043 0.000 2.417 113 L HA 0.521 4.857 4.340 -0.007 0.000 0.268 113 L C 0.568 177.406 176.870 -0.053 0.000 1.158 113 L CA 0.006 54.780 54.840 -0.110 0.000 0.819 113 L CB 1.384 43.318 42.059 -0.208 0.000 1.112 113 L HN 0.769 nan 8.230 nan 0.000 0.458 114 S N 1.566 117.247 115.700 -0.032 0.000 2.740 114 S HA 0.609 5.075 4.470 -0.007 0.000 0.300 114 S C -1.176 173.407 174.600 -0.029 0.000 1.147 114 S CA -0.623 57.577 58.200 0.001 0.000 0.871 114 S CB 1.993 65.240 63.200 0.077 0.000 1.173 114 S HN 0.365 nan 8.310 nan 0.000 0.510 115 L N 2.066 123.270 121.223 -0.031 0.000 2.264 115 L HA 0.615 4.951 4.340 -0.007 0.000 0.289 115 L C -1.394 175.497 176.870 0.035 0.000 1.044 115 L CA -0.051 54.752 54.840 -0.063 0.000 0.807 115 L CB 0.031 42.021 42.059 -0.116 0.000 1.192 115 L HN 0.543 nan 8.230 nan 0.000 0.425 116 I N 6.793 127.343 120.570 -0.032 0.000 2.362 116 I HA 0.338 4.504 4.170 -0.007 0.000 0.289 116 I C -0.976 175.179 176.117 0.064 0.000 0.994 116 I CA -0.786 60.511 61.300 -0.004 0.000 1.158 116 I CB 0.963 38.831 38.000 -0.220 0.000 1.315 116 I HN 0.632 nan 8.210 nan 0.000 0.451 117 Y N 4.361 124.767 120.300 0.176 0.000 2.570 117 Y HA 0.518 5.062 4.550 -0.010 0.000 0.345 117 Y C -0.480 175.676 175.900 0.427 0.000 1.014 117 Y CA -1.771 56.520 58.100 0.317 0.000 1.063 117 Y CB 0.755 39.281 38.460 0.110 0.000 1.272 117 Y HN 0.424 nan 8.280 nan 0.000 0.477 118 N N 2.659 121.538 118.700 0.298 0.000 2.482 118 N HA 0.113 4.849 4.740 -0.007 0.000 0.242 118 N C 0.228 175.741 175.510 0.004 0.000 1.100 118 N CA 0.009 53.049 53.050 -0.018 0.000 0.946 118 N CB 0.624 39.029 38.487 -0.137 0.000 1.227 118 N HN 0.869 nan 8.380 nan 0.000 0.508 119 K N 1.444 121.751 120.400 -0.155 0.000 2.173 119 K HA -0.171 4.145 4.320 -0.007 0.000 0.207 119 K C 0.501 177.113 176.600 0.020 0.000 1.046 119 K CA 1.428 57.691 56.287 -0.040 0.000 0.929 119 K CB 0.262 32.679 32.500 -0.138 0.000 0.720 119 K HN 0.533 nan 8.250 nan 0.000 0.453 120 D N 0.517 120.904 120.400 -0.022 0.000 2.183 120 D HA -0.074 4.562 4.640 -0.007 0.000 0.203 120 D C 1.771 178.073 176.300 0.004 0.000 0.969 120 D CA 0.960 54.950 54.000 -0.015 0.000 0.842 120 D CB 0.121 40.898 40.800 -0.039 0.000 0.957 120 D HN 0.216 nan 8.370 nan 0.000 0.484 121 L N -0.457 120.775 121.223 0.015 0.000 2.477 121 L HA 0.144 4.480 4.340 -0.007 0.000 0.220 121 L C 0.147 177.054 176.870 0.063 0.000 1.106 121 L CA 0.089 54.946 54.840 0.028 0.000 0.851 121 L CB 0.643 42.714 42.059 0.020 0.000 0.994 121 L HN -0.084 nan 8.230 nan 0.000 0.462 122 L N -0.499 120.791 121.223 0.111 0.000 2.617 122 L HA 0.351 4.687 4.340 -0.007 0.000 0.259 122 L C -2.202 174.785 176.870 0.195 0.000 0.995 122 L CA -1.135 53.787 54.840 0.137 0.000 0.899 122 L CB 1.577 43.739 42.059 0.172 0.000 1.181 122 L HN -0.268 nan 8.230 nan 0.000 0.437 123 P HA -0.004 nan 4.420 nan 0.000 0.214 123 P C -0.476 176.872 177.300 0.079 0.000 1.162 123 P CA 1.164 64.328 63.100 0.106 0.000 0.879 123 P CB 0.270 31.995 31.700 0.041 0.000 0.786 124 N N 0.381 119.068 118.700 -0.021 0.000 2.511 124 N HA 0.223 4.959 4.740 -0.007 0.000 0.249 124 N C -2.489 172.894 175.510 -0.212 0.000 0.971 124 N CA -1.468 51.511 53.050 -0.118 0.000 0.938 124 N CB 0.539 38.977 38.487 -0.081 0.000 1.131 124 N HN 0.178 nan 8.380 nan 0.000 0.505 125 P HA 0.197 nan 4.420 nan 0.000 0.271 125 P C -2.523 174.595 177.300 -0.304 0.000 1.218 125 P CA -0.888 61.922 63.100 -0.484 0.000 0.780 125 P CB 0.092 31.200 31.700 -0.987 0.000 0.901 126 P HA 0.054 nan 4.420 nan 0.000 0.265 126 P C 0.386 177.563 177.300 -0.204 0.000 1.193 126 P CA 0.077 63.066 63.100 -0.185 0.000 0.765 126 P CB 0.875 32.473 31.700 -0.170 0.000 0.823 127 K N 0.534 120.844 120.400 -0.151 0.000 2.356 127 K HA 0.085 4.401 4.320 -0.007 0.000 0.195 127 K C 1.133 177.666 176.600 -0.111 0.000 1.037 127 K CA 0.775 56.982 56.287 -0.133 0.000 1.014 127 K CB 0.064 32.505 32.500 -0.098 0.000 0.815 127 K HN 0.649 nan 8.250 nan 0.000 0.507 128 T N -4.002 110.496 114.554 -0.094 0.000 2.916 128 T HA 0.304 4.650 4.350 -0.007 0.000 0.292 128 T C 0.396 175.084 174.700 -0.019 0.000 1.055 128 T CA -0.880 61.204 62.100 -0.027 0.000 1.009 128 T CB 1.167 70.040 68.868 0.008 0.000 1.118 128 T HN 0.111 nan 8.240 nan 0.000 0.497 129 W N 0.664 121.947 121.300 -0.028 0.000 2.418 129 W HA 0.130 4.788 4.660 -0.004 0.000 0.292 129 W C 2.165 178.757 176.519 0.122 0.000 1.213 129 W CA 0.752 58.103 57.345 0.010 0.000 1.283 129 W CB -0.206 29.145 29.460 -0.182 0.000 1.119 129 W HN 0.823 nan 8.180 nan 0.000 0.542 130 E N 0.295 120.636 120.200 0.236 0.000 2.273 130 E HA -0.239 4.107 4.350 -0.007 0.000 0.198 130 E C 1.629 178.374 176.600 0.242 0.000 1.002 130 E CA 1.726 58.289 56.400 0.271 0.000 0.828 130 E CB -0.380 29.388 29.700 0.113 0.000 0.747 130 E HN 0.545 nan 8.360 nan 0.000 0.491 131 E N -0.030 120.255 120.200 0.142 0.000 2.472 131 E HA 0.016 4.361 4.350 -0.007 0.000 0.196 131 E C 1.457 178.078 176.600 0.034 0.000 1.033 131 E CA -0.023 56.417 56.400 0.066 0.000 0.886 131 E CB 0.089 29.796 29.700 0.012 0.000 0.944 131 E HN 0.143 nan 8.360 nan 0.000 0.492 132 I N 1.858 122.471 120.570 0.071 0.000 2.208 132 I HA -0.149 4.017 4.170 -0.007 0.000 0.245 132 I C -0.467 175.570 176.117 -0.134 0.000 1.097 132 I CA 1.186 62.483 61.300 -0.005 0.000 1.363 132 I CB -2.030 36.016 38.000 0.077 0.000 1.051 132 I HN 0.098 nan 8.210 nan 0.000 0.413 133 P HA -0.104 nan 4.420 nan 0.000 0.215 133 P C 1.728 178.860 177.300 -0.280 0.000 1.157 133 P CA 1.919 64.677 63.100 -0.570 0.000 0.868 133 P CB 0.028 31.575 31.700 -0.254 0.000 0.788 134 A N -0.833 121.939 122.820 -0.080 0.000 1.930 134 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 134 A C 2.103 179.677 177.584 -0.016 0.000 1.175 134 A CA 1.208 53.237 52.037 -0.013 0.000 0.627 134 A CB -1.620 17.386 19.000 0.011 0.000 0.815 134 A HN 0.142 nan 8.150 nan 0.000 0.443 135 L N 0.380 121.581 121.223 -0.036 0.000 2.083 135 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 135 L C 1.865 178.731 176.870 -0.008 0.000 1.083 135 L CA 2.722 57.549 54.840 -0.022 0.000 0.752 135 L CB -0.693 41.347 42.059 -0.032 0.000 0.899 135 L HN 0.478 nan 8.230 nan 0.000 0.433 136 D N -0.725 119.656 120.400 -0.031 0.000 2.117 136 D HA -0.218 4.418 4.640 -0.007 0.000 0.197 136 D C 2.133 178.483 176.300 0.084 0.000 0.987 136 D CA 1.421 55.442 54.000 0.035 0.000 0.829 136 D CB 0.042 40.877 40.800 0.058 0.000 0.961 136 D HN 0.308 nan 8.370 nan 0.000 0.460 137 K N 0.022 120.476 120.400 0.090 0.000 2.063 137 K HA -0.192 4.124 4.320 -0.007 0.000 0.208 137 K C 2.166 178.798 176.600 0.054 0.000 1.048 137 K CA 1.236 57.578 56.287 0.092 0.000 0.928 137 K CB -0.126 32.428 32.500 0.089 0.000 0.713 137 K HN 0.290 nan 8.250 nan 0.000 0.442 138 E N 0.902 121.125 120.200 0.038 0.000 2.051 138 E HA -0.178 4.168 4.350 -0.007 0.000 0.192 138 E C 1.972 178.588 176.600 0.027 0.000 0.991 138 E CA 0.939 57.355 56.400 0.026 0.000 0.799 138 E CB 0.064 29.774 29.700 0.017 0.000 0.748 138 E HN 0.209 nan 8.360 nan 0.000 0.449 139 L N 0.216 121.459 121.223 0.032 0.000 2.109 139 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 139 L C 2.496 179.387 176.870 0.036 0.000 1.086 139 L CA 0.721 55.581 54.840 0.033 0.000 0.760 139 L CB -0.148 41.935 42.059 0.040 0.000 0.910 139 L HN -0.002 nan 8.230 nan 0.000 0.437 140 K N 0.522 120.949 120.400 0.045 0.000 2.103 140 K HA -0.145 4.171 4.320 -0.007 0.000 0.207 140 K C 2.060 178.677 176.600 0.029 0.000 1.048 140 K CA 1.392 57.704 56.287 0.041 0.000 0.930 140 K CB -0.449 32.082 32.500 0.051 0.000 0.716 140 K HN 0.274 nan 8.250 nan 0.000 0.444 141 A N 0.570 123.406 122.820 0.027 0.000 2.076 141 A HA -0.177 4.139 4.320 -0.007 0.000 0.220 141 A C 1.340 178.933 177.584 0.016 0.000 1.160 141 A CA 1.610 53.658 52.037 0.020 0.000 0.653 141 A CB -0.264 18.747 19.000 0.019 0.000 0.801 141 A HN 0.292 nan 8.150 nan 0.000 0.455 142 K N -1.331 119.078 120.400 0.017 0.000 2.397 142 K HA 0.322 4.637 4.320 -0.007 0.000 0.202 142 K C 0.790 177.397 176.600 0.012 0.000 1.022 142 K CA 0.345 56.639 56.287 0.012 0.000 1.141 142 K CB 0.153 32.660 32.500 0.011 0.000 0.857 142 K HN 0.550 nan 8.250 nan 0.000 0.514 143 G N 2.107 110.916 108.800 0.015 0.000 2.176 143 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.252 143 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.252 143 G C -0.199 174.711 174.900 0.016 0.000 1.024 143 G CA 0.340 45.448 45.100 0.013 0.000 0.755 143 G HN 0.105 nan 8.290 nan 0.000 0.507 144 K N -0.315 120.099 120.400 0.023 0.000 2.346 144 K HA 0.840 5.156 4.320 -0.007 0.000 0.238 144 K C 0.204 176.830 176.600 0.044 0.000 1.039 144 K CA -0.074 56.230 56.287 0.029 0.000 0.861 144 K CB 1.807 34.323 32.500 0.026 0.000 1.278 144 K HN 0.684 nan 8.250 nan 0.000 0.460 145 S N -1.533 114.200 115.700 0.056 0.000 2.568 145 S HA 0.650 5.116 4.470 -0.007 0.000 0.293 145 S C 0.593 175.244 174.600 0.084 0.000 1.089 145 S CA -0.275 57.969 58.200 0.074 0.000 0.945 145 S CB 1.918 65.164 63.200 0.077 0.000 1.077 145 S HN 0.557 nan 8.310 nan 0.000 0.485 146 A N 1.331 124.202 122.820 0.084 0.000 1.832 146 A HA 0.407 4.723 4.320 -0.007 0.000 0.214 146 A C 0.605 178.245 177.584 0.094 0.000 1.204 146 A CA 1.080 53.160 52.037 0.071 0.000 0.606 146 A CB -0.731 18.288 19.000 0.032 0.000 0.849 146 A HN 1.030 nan 8.150 nan 0.000 0.445 147 L N -1.368 119.921 121.223 0.109 0.000 2.401 147 L HA 0.765 5.101 4.340 -0.007 0.000 0.266 147 L C -1.041 175.946 176.870 0.194 0.000 0.991 147 L CA -0.242 54.684 54.840 0.143 0.000 0.818 147 L CB 1.857 43.990 42.059 0.123 0.000 1.321 147 L HN 0.416 nan 8.230 nan 0.000 0.413 148 M N 5.764 125.494 119.600 0.218 0.000 2.255 148 M HA 0.508 4.984 4.480 -0.007 0.000 0.275 148 M C -1.710 174.731 176.300 0.234 0.000 1.050 148 M CA -0.332 55.072 55.300 0.174 0.000 0.978 148 M CB 1.971 34.629 32.600 0.097 0.000 1.761 148 M HN 0.592 nan 8.290 nan 0.000 0.479 149 F N 0.464 120.391 119.950 -0.037 0.000 2.686 149 F HA 0.599 5.121 4.527 -0.008 0.000 0.311 149 F C -0.700 174.990 175.800 -0.183 0.000 1.128 149 F CA -1.376 56.563 58.000 -0.102 0.000 0.946 149 F CB 0.752 39.770 39.000 0.030 0.000 1.336 149 F HN 0.460 nan 8.300 nan 0.000 0.457 150 N N 1.673 120.134 118.700 -0.399 0.000 2.414 150 N HA 0.087 4.823 4.740 -0.007 0.000 0.268 150 N C 0.041 175.280 175.510 -0.451 0.000 1.286 150 N CA 0.225 52.947 53.050 -0.546 0.000 0.896 150 N CB 0.371 38.310 38.487 -0.913 0.000 1.093 150 N HN 0.813 nan 8.380 nan 0.000 0.480 151 L N 2.346 123.344 121.223 -0.375 0.000 2.667 151 L HA 0.135 4.471 4.340 -0.007 0.000 0.232 151 L C 1.292 178.100 176.870 -0.103 0.000 1.138 151 L CA 0.023 54.699 54.840 -0.273 0.000 0.921 151 L CB 0.121 41.989 42.059 -0.320 0.000 1.180 151 L HN 0.460 nan 8.230 nan 0.000 0.487 152 Q N -0.277 119.476 119.800 -0.078 0.000 2.402 152 Q HA 0.166 4.502 4.340 -0.007 0.000 0.206 152 Q C 0.147 176.170 176.000 0.039 0.000 0.919 152 Q CA 0.556 56.346 55.803 -0.022 0.000 0.923 152 Q CB 0.750 29.474 28.738 -0.024 0.000 1.048 152 Q HN 0.270 nan 8.270 nan 0.000 0.515 153 E N 1.672 121.941 120.200 0.114 0.000 2.165 153 E HA 0.171 4.517 4.350 -0.007 0.000 0.266 153 E C -1.801 175.004 176.600 0.342 0.000 0.889 153 E CA -2.041 54.490 56.400 0.217 0.000 0.756 153 E CB 1.948 31.852 29.700 0.342 0.000 1.131 153 E HN -0.094 nan 8.360 nan 0.000 0.411 154 P HA -0.214 nan 4.420 nan 0.000 0.220 154 P C 1.306 178.919 177.300 0.521 0.000 1.144 154 P CA 0.969 64.294 63.100 0.374 0.000 0.800 154 P CB 0.179 32.103 31.700 0.373 0.000 0.772 155 Y N 0.515 120.913 120.300 0.163 0.000 2.193 155 Y HA -0.216 4.330 4.550 -0.007 0.000 0.285 155 Y C 1.985 178.033 175.900 0.247 0.000 1.166 155 Y CA 1.655 59.810 58.100 0.092 0.000 1.181 155 Y CB -1.045 37.297 38.460 -0.196 0.000 0.976 155 Y HN -0.209 nan 8.280 nan 0.000 0.520 156 F N -0.841 119.316 119.950 0.345 0.000 2.293 156 F HA -0.067 4.455 4.527 -0.008 0.000 0.297 156 F C 2.512 178.517 175.800 0.342 0.000 1.089 156 F CA 1.553 59.744 58.000 0.319 0.000 1.377 156 F CB -0.972 38.355 39.000 0.544 0.000 1.051 156 F HN 0.057 nan 8.300 nan 0.000 0.511 157 T N -3.355 111.553 114.554 0.591 0.000 3.065 157 T HA -0.139 4.207 4.350 -0.007 0.000 0.252 157 T C 1.832 176.692 174.700 0.266 0.000 1.099 157 T CA -0.013 62.339 62.100 0.419 0.000 1.063 157 T CB -0.684 68.400 68.868 0.360 0.000 0.948 157 T HN 0.515 nan 8.240 nan 0.000 0.506 158 W N 2.807 124.229 121.300 0.203 0.000 2.363 158 W HA -0.036 4.620 4.660 -0.007 0.000 0.296 158 W C -1.778 174.764 176.519 0.038 0.000 1.212 158 W CA 0.653 58.104 57.345 0.176 0.000 1.260 158 W CB -0.994 28.704 29.460 0.398 0.000 1.131 158 W HN 0.285 nan 8.180 nan 0.000 0.530 159 P HA -0.239 nan 4.420 nan 0.000 0.216 159 P C 1.807 178.951 177.300 -0.260 0.000 1.153 159 P CA 1.767 64.788 63.100 -0.131 0.000 0.858 159 P CB -0.432 31.261 31.700 -0.011 0.000 0.789 160 L N -0.995 120.053 121.223 -0.292 0.000 2.109 160 L HA -0.058 4.278 4.340 -0.007 0.000 0.207 160 L C 2.116 178.667 176.870 -0.532 0.000 1.086 160 L CA 1.639 56.157 54.840 -0.537 0.000 0.760 160 L CB -1.080 40.481 42.059 -0.830 0.000 0.910 160 L HN -0.117 nan 8.230 nan 0.000 0.437 161 I N -0.432 119.828 120.570 -0.516 0.000 2.315 161 I HA -0.221 3.944 4.170 -0.007 0.000 0.248 161 I C 2.442 178.141 176.117 -0.697 0.000 1.117 161 I CA 1.081 62.052 61.300 -0.549 0.000 1.404 161 I CB -0.577 37.119 38.000 -0.507 0.000 1.071 161 I HN 0.334 nan 8.210 nan 0.000 0.419 162 A N 0.654 122.882 122.820 -0.986 0.000 2.016 162 A HA 0.072 4.388 4.320 -0.007 0.000 0.217 162 A C 2.558 179.929 177.584 -0.355 0.000 1.162 162 A CA 1.100 52.673 52.037 -0.774 0.000 0.662 162 A CB -0.573 17.873 19.000 -0.922 0.000 0.812 162 A HN 0.366 nan 8.150 nan 0.000 0.450 163 A N 0.290 122.938 122.820 -0.286 0.000 1.900 163 A HA -0.319 3.997 4.320 -0.007 0.000 0.225 163 A C 1.531 179.083 177.584 -0.054 0.000 1.414 163 A CA 2.500 54.474 52.037 -0.105 0.000 0.702 163 A CB -0.683 18.313 19.000 -0.007 0.000 0.845 163 A HN 0.500 nan 8.150 nan 0.000 0.478 164 D N -3.211 117.176 120.400 -0.023 0.000 2.892 164 D HA 0.440 5.076 4.640 -0.007 0.000 0.291 164 D C 0.530 176.802 176.300 -0.047 0.000 1.341 164 D CA 1.035 55.005 54.000 -0.050 0.000 0.844 164 D CB -0.015 40.720 40.800 -0.108 0.000 1.093 164 D HN 0.532 nan 8.370 nan 0.000 0.480 165 G N -0.922 107.847 108.800 -0.052 0.000 4.172 165 G HA2 -0.009 3.947 3.960 -0.007 0.000 0.204 165 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.204 165 G C 0.853 175.745 174.900 -0.013 0.000 1.256 165 G CA -0.165 44.928 45.100 -0.013 0.000 0.886 165 G HN 0.508 nan 8.290 nan 0.000 0.344 166 G N 0.503 109.213 108.800 -0.151 0.000 2.568 166 G HA2 0.559 4.515 3.960 -0.007 0.000 0.231 166 G HA3 0.559 4.515 3.960 -0.007 0.000 0.231 166 G C -0.215 174.670 174.900 -0.027 0.000 1.261 166 G CA 1.317 46.281 45.100 -0.227 0.000 0.855 166 G HN 1.890 nan 8.290 nan 0.000 0.576 167 Y N -2.642 117.773 120.300 0.192 0.000 2.638 167 Y HA 0.624 5.170 4.550 -0.007 0.000 0.334 167 Y C 0.417 176.437 175.900 0.201 0.000 1.182 167 Y CA -0.764 57.513 58.100 0.294 0.000 1.102 167 Y CB 0.267 38.791 38.460 0.106 0.000 1.343 167 Y HN 0.803 nan 8.280 nan 0.000 0.463 168 A N 1.674 124.545 122.820 0.085 0.000 1.858 168 A HA 0.415 4.730 4.320 -0.007 0.000 0.215 168 A C -0.350 176.898 177.584 -0.560 0.000 1.320 168 A CA 1.245 52.806 52.037 -0.794 0.000 0.601 168 A CB -0.420 17.553 19.000 -1.712 0.000 0.976 168 A HN 0.559 nan 8.150 nan 0.000 0.470 169 F N -0.805 119.204 119.950 0.098 0.000 2.507 169 F HA 0.561 5.084 4.527 -0.006 0.000 0.325 169 F C 0.023 175.975 175.800 0.252 0.000 1.116 169 F CA -1.455 56.659 58.000 0.190 0.000 0.930 169 F CB 1.488 40.508 39.000 0.033 0.000 1.146 169 F HN 0.041 nan 8.300 nan 0.000 0.447 170 K N 2.037 122.655 120.400 0.364 0.000 2.451 170 K HA 0.050 4.366 4.320 -0.007 0.000 0.280 170 K C -1.579 175.205 176.600 0.307 0.000 1.020 170 K CA 0.236 56.585 56.287 0.103 0.000 1.008 170 K CB -0.015 32.516 32.500 0.052 0.000 0.917 170 K HN 0.555 nan 8.250 nan 0.000 0.478 171 Y N 2.758 123.094 120.300 0.060 0.000 2.331 171 Y HA 0.577 5.123 4.550 -0.007 0.000 0.338 171 Y C -1.049 174.796 175.900 -0.091 0.000 0.976 171 Y CA -0.832 57.237 58.100 -0.053 0.000 1.137 171 Y CB 1.257 39.659 38.460 -0.097 0.000 1.172 171 Y HN 0.620 nan 8.280 nan 0.000 0.478 172 A N 4.731 127.231 122.820 -0.533 0.000 2.442 172 A HA 0.694 5.010 4.320 -0.007 0.000 0.284 172 A C -0.198 177.081 177.584 -0.508 0.000 1.058 172 A CA -0.399 51.380 52.037 -0.431 0.000 0.738 172 A CB 0.158 19.045 19.000 -0.188 0.000 1.242 172 A HN 2.007 nan 8.150 nan 0.000 0.421 173 A N 1.797 124.320 122.820 -0.495 0.000 2.237 173 A HA 0.347 4.663 4.320 -0.007 0.000 0.281 173 A C 1.802 179.144 177.584 -0.403 0.000 1.414 173 A CA 1.257 53.087 52.037 -0.346 0.000 0.733 173 A CB -1.599 17.283 19.000 -0.196 0.000 1.168 173 A HN 3.050 nan 8.150 nan 0.000 0.347 174 G N 0.149 108.639 108.800 -0.517 0.000 2.450 174 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.302 174 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.302 174 G C 0.065 174.852 174.900 -0.188 0.000 0.957 174 G CA 1.796 46.763 45.100 -0.222 0.000 1.005 174 G HN 1.991 nan 8.290 nan 0.000 0.514 175 K N -0.740 119.384 120.400 -0.461 0.000 2.550 175 K HA 0.498 4.814 4.320 -0.007 0.000 0.252 175 K C -1.235 175.273 176.600 -0.154 0.000 0.943 175 K CA -0.998 55.181 56.287 -0.180 0.000 0.806 175 K CB 1.175 33.605 32.500 -0.118 0.000 1.289 175 K HN -0.014 nan 8.250 nan 0.000 0.435 176 Y N 1.670 122.089 120.300 0.198 0.000 2.320 176 Y HA 0.163 4.708 4.550 -0.007 0.000 0.334 176 Y C 0.261 176.207 175.900 0.076 0.000 1.055 176 Y CA -0.470 57.754 58.100 0.206 0.000 1.143 176 Y CB 1.276 39.847 38.460 0.186 0.000 1.193 176 Y HN 0.494 nan 8.280 nan 0.000 0.477 177 D N 5.184 125.742 120.400 0.263 0.000 2.500 177 D HA 0.072 4.708 4.640 -0.007 0.000 0.219 177 D C 1.186 177.576 176.300 0.150 0.000 1.137 177 D CA -0.110 53.984 54.000 0.157 0.000 0.946 177 D CB 0.270 41.156 40.800 0.144 0.000 1.022 177 D HN 0.738 nan 8.370 nan 0.000 0.518 178 I N 0.065 120.618 120.570 -0.028 0.000 2.800 178 I HA -0.175 3.991 4.170 -0.007 0.000 0.266 178 I C 1.251 177.396 176.117 0.046 0.000 1.249 178 I CA 0.670 61.822 61.300 -0.246 0.000 1.458 178 I CB -0.080 37.690 38.000 -0.384 0.000 1.093 178 I HN -0.055 nan 8.210 nan 0.000 0.466 179 K N 0.623 121.088 120.400 0.108 0.000 2.323 179 K HA 0.089 4.405 4.320 -0.007 0.000 0.197 179 K C 0.327 177.044 176.600 0.195 0.000 1.043 179 K CA 0.387 56.755 56.287 0.136 0.000 0.997 179 K CB -0.161 32.395 32.500 0.093 0.000 0.807 179 K HN 0.323 nan 8.250 nan 0.000 0.497 180 D N 1.879 122.427 120.400 0.247 0.000 2.500 180 D HA 0.121 4.757 4.640 -0.007 0.000 0.219 180 D C -0.806 175.756 176.300 0.437 0.000 1.137 180 D CA -0.196 53.980 54.000 0.293 0.000 0.946 180 D CB 0.341 41.295 40.800 0.256 0.000 1.022 180 D HN -0.292 nan 8.370 nan 0.000 0.518 181 V N 1.705 121.826 119.914 0.346 0.000 2.713 181 V HA 0.707 4.823 4.120 -0.007 0.000 0.307 181 V C 1.252 177.336 176.094 -0.016 0.000 1.052 181 V CA -0.739 61.716 62.300 0.259 0.000 0.967 181 V CB 2.017 33.953 31.823 0.188 0.000 1.019 181 V HN 0.581 nan 8.190 nan 0.000 0.459 182 G N 0.753 109.256 108.800 -0.495 0.000 4.716 182 G HA2 0.350 4.306 3.960 -0.007 0.000 0.282 182 G HA3 0.350 4.306 3.960 -0.007 0.000 0.282 182 G C 0.344 174.942 174.900 -0.503 0.000 1.173 182 G CA 0.453 44.874 45.100 -1.132 0.000 0.913 182 G HN 0.802 nan 8.290 nan 0.000 0.566 183 V N -2.067 117.760 119.914 -0.145 0.000 3.647 183 V HA 0.214 4.330 4.120 -0.007 0.000 0.279 183 V C 0.938 177.029 176.094 -0.005 0.000 1.314 183 V CA 0.949 63.274 62.300 0.041 0.000 1.125 183 V CB 0.331 32.246 31.823 0.152 0.000 0.907 183 V HN 0.336 nan 8.190 nan 0.000 0.434 184 D N 0.503 120.871 120.400 -0.054 0.000 2.527 184 D HA 0.048 4.683 4.640 -0.007 0.000 0.224 184 D C 0.363 176.636 176.300 -0.044 0.000 1.217 184 D CA -0.097 53.884 54.000 -0.032 0.000 0.819 184 D CB -0.325 40.469 40.800 -0.010 0.000 1.061 184 D HN 0.626 nan 8.370 nan 0.000 0.515 185 N N 0.752 119.403 118.700 -0.081 0.000 2.294 185 N HA 0.237 4.973 4.740 -0.007 0.000 0.248 185 N C 1.491 176.977 175.510 -0.039 0.000 1.300 185 N CA 0.249 53.263 53.050 -0.060 0.000 0.925 185 N CB 0.349 38.786 38.487 -0.083 0.000 1.188 185 N HN -0.087 nan 8.380 nan 0.000 0.512 186 A N -0.457 122.350 122.820 -0.021 0.000 1.917 186 A HA -0.093 4.223 4.320 -0.007 0.000 0.219 186 A C 2.074 179.648 177.584 -0.016 0.000 1.182 186 A CA 2.187 54.216 52.037 -0.013 0.000 0.633 186 A CB -1.816 17.178 19.000 -0.009 0.000 0.819 186 A HN 0.818 nan 8.150 nan 0.000 0.448 187 G N -0.731 108.052 108.800 -0.027 0.000 2.453 187 G HA2 0.009 3.965 3.960 -0.007 0.000 0.215 187 G HA3 0.009 3.965 3.960 -0.007 0.000 0.215 187 G C 1.825 176.699 174.900 -0.044 0.000 1.201 187 G CA 1.617 46.699 45.100 -0.030 0.000 0.784 187 G HN 0.888 nan 8.290 nan 0.000 0.545 188 A N 0.659 123.423 122.820 -0.094 0.000 1.917 188 A HA -0.112 4.204 4.320 -0.007 0.000 0.219 188 A C 2.233 179.776 177.584 -0.067 0.000 1.182 188 A CA 2.360 54.324 52.037 -0.121 0.000 0.633 188 A CB -0.479 18.458 19.000 -0.104 0.000 0.819 188 A HN 0.426 nan 8.150 nan 0.000 0.448 189 K N -0.542 119.838 120.400 -0.033 0.000 2.057 189 K HA -0.064 4.252 4.320 -0.007 0.000 0.207 189 K C 2.134 178.744 176.600 0.017 0.000 1.049 189 K CA 1.236 57.517 56.287 -0.010 0.000 0.931 189 K CB -0.319 32.179 32.500 -0.003 0.000 0.714 189 K HN 0.392 nan 8.250 nan 0.000 0.440 190 A N 0.419 123.273 122.820 0.056 0.000 1.930 190 A HA -0.032 4.284 4.320 -0.007 0.000 0.217 190 A C 2.294 179.972 177.584 0.158 0.000 1.175 190 A CA 1.739 53.873 52.037 0.162 0.000 0.627 190 A CB -1.062 18.054 19.000 0.195 0.000 0.815 190 A HN 0.530 nan 8.150 nan 0.000 0.443 191 G N -0.137 108.669 108.800 0.011 0.000 2.433 191 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.216 191 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.216 191 G C 1.477 176.196 174.900 -0.302 0.000 1.186 191 G CA 1.207 46.101 45.100 -0.344 0.000 0.779 191 G HN 0.441 nan 8.290 nan 0.000 0.543 192 L N 0.967 122.100 121.223 -0.151 0.000 2.056 192 L HA 0.035 4.371 4.340 -0.007 0.000 0.207 192 L C 2.942 179.775 176.870 -0.062 0.000 1.078 192 L CA 2.411 57.193 54.840 -0.097 0.000 0.749 192 L CB -1.038 40.992 42.059 -0.049 0.000 0.901 192 L HN 0.196 nan 8.230 nan 0.000 0.433 193 T N -0.534 114.008 114.554 -0.020 0.000 2.699 193 T HA -0.254 4.092 4.350 -0.007 0.000 0.268 193 T C 1.658 176.371 174.700 0.022 0.000 1.036 193 T CA 1.938 64.047 62.100 0.014 0.000 1.147 193 T CB -0.558 68.344 68.868 0.058 0.000 0.862 193 T HN 0.358 nan 8.240 nan 0.000 0.446 194 F N 1.302 121.169 119.950 -0.138 0.000 2.134 194 F HA -0.011 4.511 4.527 -0.008 0.000 0.299 194 F C 1.958 177.674 175.800 -0.140 0.000 1.097 194 F CA 0.659 58.566 58.000 -0.156 0.000 1.264 194 F CB -0.502 38.249 39.000 -0.415 0.000 1.001 194 F HN 0.041 nan 8.300 nan 0.000 0.479 195 L N -0.279 120.854 121.223 -0.151 0.000 2.017 195 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 195 L C 2.268 179.067 176.870 -0.118 0.000 1.073 195 L CA 1.662 56.425 54.840 -0.128 0.000 0.745 195 L CB -0.918 41.098 42.059 -0.070 0.000 0.894 195 L HN 0.030 nan 8.230 nan 0.000 0.432 196 V N 0.022 119.878 119.914 -0.096 0.000 2.287 196 V HA -0.342 3.774 4.120 -0.007 0.000 0.248 196 V C 2.274 178.312 176.094 -0.093 0.000 1.053 196 V CA 2.148 64.401 62.300 -0.077 0.000 1.027 196 V CB -0.922 30.868 31.823 -0.055 0.000 0.646 196 V HN 0.494 nan 8.190 nan 0.000 0.447 197 D N -0.115 120.211 120.400 -0.123 0.000 2.182 197 D HA -0.140 4.495 4.640 -0.007 0.000 0.201 197 D C 2.151 178.380 176.300 -0.118 0.000 0.986 197 D CA 1.156 55.083 54.000 -0.121 0.000 0.847 197 D CB -0.126 40.594 40.800 -0.133 0.000 0.942 197 D HN 0.371 nan 8.370 nan 0.000 0.467 198 L N 0.544 121.667 121.223 -0.166 0.000 1.994 198 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 198 L C 2.632 179.497 176.870 -0.007 0.000 1.071 198 L CA 0.844 55.669 54.840 -0.025 0.000 0.745 198 L CB -0.373 41.667 42.059 -0.031 0.000 0.892 198 L HN 0.008 nan 8.230 nan 0.000 0.431 199 I N -0.244 120.300 120.570 -0.043 0.000 2.127 199 I HA -0.352 3.814 4.170 -0.007 0.000 0.241 199 I C 2.637 178.708 176.117 -0.077 0.000 1.075 199 I CA 1.523 62.791 61.300 -0.054 0.000 1.334 199 I CB -0.451 37.513 38.000 -0.061 0.000 1.040 199 I HN 0.251 nan 8.210 nan 0.000 0.405 200 K N 0.839 121.192 120.400 -0.078 0.000 2.015 200 K HA -0.198 4.118 4.320 -0.007 0.000 0.216 200 K C 1.436 177.966 176.600 -0.116 0.000 1.052 200 K CA 1.794 58.033 56.287 -0.081 0.000 0.937 200 K CB -0.303 32.157 32.500 -0.067 0.000 0.719 200 K HN 0.310 nan 8.250 nan 0.000 0.446 201 N N 1.297 119.902 118.700 -0.158 0.000 2.551 201 N HA -0.037 4.699 4.740 -0.007 0.000 0.199 201 N C -0.514 174.709 175.510 -0.477 0.000 1.277 201 N CA 0.544 53.420 53.050 -0.289 0.000 0.870 201 N CB 0.272 38.588 38.487 -0.284 0.000 1.028 201 N HN 0.151 nan 8.380 nan 0.000 0.452 202 K N -0.696 119.537 120.400 -0.278 0.000 3.160 202 K HA -0.193 4.123 4.320 -0.007 0.000 0.280 202 K C 0.205 176.687 176.600 -0.197 0.000 1.154 202 K CA 0.532 56.694 56.287 -0.207 0.000 0.822 202 K CB -1.311 31.089 32.500 -0.165 0.000 1.239 202 K HN 0.419 nan 8.250 nan 0.000 0.489 203 H N -0.989 118.071 119.070 -0.017 0.000 2.525 203 H HA 0.229 4.780 4.556 -0.007 0.000 0.275 203 H C 0.863 176.200 175.328 0.015 0.000 0.984 203 H CA 0.879 56.929 56.048 0.003 0.000 1.264 203 H CB 0.307 30.070 29.762 0.002 0.000 1.432 203 H HN 0.261 nan 8.280 nan 0.000 0.549 204 M N -0.326 119.326 119.600 0.086 0.000 2.683 204 M HA 0.233 4.709 4.480 -0.007 0.000 0.274 204 M C -0.723 175.564 176.300 -0.023 0.000 1.272 204 M CA -0.749 54.572 55.300 0.035 0.000 0.833 204 M CB 3.083 35.703 32.600 0.034 0.000 1.708 204 M HN -0.116 nan 8.290 nan 0.000 0.463 205 N N 0.048 118.718 118.700 -0.050 0.000 2.284 205 N HA 0.521 5.257 4.740 -0.007 0.000 0.300 205 N C -0.126 175.330 175.510 -0.089 0.000 1.047 205 N CA 0.032 53.046 53.050 -0.060 0.000 0.821 205 N CB 2.262 40.720 38.487 -0.048 0.000 1.337 205 N HN 0.801 nan 8.380 nan 0.000 0.482 206 A N 2.436 125.208 122.820 -0.079 0.000 2.067 206 A HA -0.076 4.240 4.320 -0.007 0.000 0.219 206 A C 1.046 178.579 177.584 -0.085 0.000 1.158 206 A CA 1.140 53.124 52.037 -0.088 0.000 0.661 206 A CB -0.039 18.920 19.000 -0.068 0.000 0.801 206 A HN 0.732 nan 8.150 nan 0.000 0.452 207 D N -0.030 120.328 120.400 -0.069 0.000 2.349 207 D HA 0.011 4.647 4.640 -0.007 0.000 0.224 207 D C -0.006 176.253 176.300 -0.068 0.000 1.029 207 D CA 0.474 54.439 54.000 -0.058 0.000 0.879 207 D CB -0.198 40.579 40.800 -0.039 0.000 0.906 207 D HN 0.216 nan 8.370 nan 0.000 0.528 208 T N 2.604 117.100 114.554 -0.097 0.000 2.784 208 T HA 0.121 4.467 4.350 -0.007 0.000 0.291 208 T C 0.254 174.872 174.700 -0.135 0.000 0.942 208 T CA -0.156 61.875 62.100 -0.114 0.000 1.161 208 T CB 0.685 69.462 68.868 -0.152 0.000 0.885 208 T HN 0.216 nan 8.240 nan 0.000 0.534 209 D N 1.516 121.861 120.400 -0.091 0.000 2.616 209 D HA 0.175 4.811 4.640 -0.007 0.000 0.260 209 D C 1.084 177.342 176.300 -0.070 0.000 1.158 209 D CA -1.000 52.956 54.000 -0.072 0.000 1.085 209 D CB 0.159 40.953 40.800 -0.010 0.000 1.222 209 D HN 0.309 nan 8.370 nan 0.000 0.626 210 Y N 0.298 120.517 120.300 -0.135 0.000 2.114 210 Y HA -0.247 4.299 4.550 -0.006 0.000 0.282 210 Y C 2.517 178.402 175.900 -0.024 0.000 1.165 210 Y CA 3.146 61.182 58.100 -0.107 0.000 1.148 210 Y CB -0.417 38.015 38.460 -0.047 0.000 0.972 210 Y HN 0.455 nan 8.280 nan 0.000 0.504 211 S N -0.423 115.406 115.700 0.214 0.000 2.387 211 S HA -0.167 4.298 4.470 -0.007 0.000 0.226 211 S C 2.031 176.656 174.600 0.041 0.000 1.026 211 S CA 1.373 59.665 58.200 0.152 0.000 0.972 211 S CB -1.031 62.255 63.200 0.144 0.000 0.814 211 S HN 0.525 nan 8.310 nan 0.000 0.477 212 I N 2.332 122.909 120.570 0.012 0.000 2.226 212 I HA -0.156 4.010 4.170 -0.007 0.000 0.245 212 I C 3.076 179.182 176.117 -0.018 0.000 1.100 212 I CA 1.277 62.574 61.300 -0.004 0.000 1.374 212 I CB -0.640 37.348 38.000 -0.019 0.000 1.057 212 I HN 0.449 nan 8.210 nan 0.000 0.413 213 A N 0.260 123.042 122.820 -0.063 0.000 1.897 213 A HA -0.234 4.082 4.320 -0.007 0.000 0.215 213 A C 2.319 179.882 177.584 -0.034 0.000 1.181 213 A CA 1.663 53.664 52.037 -0.059 0.000 0.620 213 A CB -0.592 18.334 19.000 -0.124 0.000 0.821 213 A HN 0.493 nan 8.150 nan 0.000 0.443 214 E N 0.053 120.189 120.200 -0.108 0.000 2.110 214 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 214 E C 2.044 178.678 176.600 0.057 0.000 0.988 214 E CA 1.121 57.491 56.400 -0.050 0.000 0.804 214 E CB -0.248 29.404 29.700 -0.080 0.000 0.745 214 E HN 0.521 nan 8.360 nan 0.000 0.458 215 A N 1.176 124.022 122.820 0.044 0.000 1.873 215 A HA 0.004 4.320 4.320 -0.007 0.000 0.215 215 A C 2.415 180.029 177.584 0.050 0.000 1.186 215 A CA 1.548 53.614 52.037 0.048 0.000 0.616 215 A CB -0.748 18.274 19.000 0.037 0.000 0.823 215 A HN 0.409 nan 8.150 nan 0.000 0.442 216 A N -1.685 121.171 122.820 0.059 0.000 2.019 216 A HA -0.013 4.302 4.320 -0.007 0.000 0.219 216 A C 1.974 179.618 177.584 0.101 0.000 1.164 216 A CA 1.608 53.684 52.037 0.065 0.000 0.644 216 A CB -0.566 18.474 19.000 0.067 0.000 0.805 216 A HN 0.623 nan 8.150 nan 0.000 0.449 217 F N 0.822 120.760 119.950 -0.020 0.000 2.220 217 F HA 0.034 4.559 4.527 -0.003 0.000 0.290 217 F C 1.590 177.370 175.800 -0.033 0.000 1.080 217 F CA 1.327 59.315 58.000 -0.021 0.000 1.318 217 F CB -0.128 38.856 39.000 -0.027 0.000 1.063 217 F HN 0.176 nan 8.300 nan 0.000 0.498 218 N N 0.541 119.267 118.700 0.043 0.000 2.520 218 N HA -0.094 4.642 4.740 -0.007 0.000 0.185 218 N C 0.973 176.424 175.510 -0.099 0.000 1.068 218 N CA 0.921 53.939 53.050 -0.054 0.000 0.911 218 N CB -0.252 38.250 38.487 0.025 0.000 0.961 218 N HN 0.375 nan 8.380 nan 0.000 0.446 219 K N -0.949 119.399 120.400 -0.087 0.000 2.374 219 K HA 0.223 4.539 4.320 -0.007 0.000 0.202 219 K C 0.491 177.029 176.600 -0.102 0.000 1.040 219 K CA 0.136 56.379 56.287 -0.073 0.000 1.085 219 K CB 0.780 33.262 32.500 -0.030 0.000 0.873 219 K HN 0.081 nan 8.250 nan 0.000 0.539 220 G N 2.343 111.035 108.800 -0.181 0.000 2.176 220 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.252 220 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.252 220 G C 0.357 175.202 174.900 -0.092 0.000 1.024 220 G CA 0.485 45.476 45.100 -0.182 0.000 0.755 220 G HN 0.470 nan 8.290 nan 0.000 0.507 221 E N -1.058 119.111 120.200 -0.052 0.000 2.400 221 E HA 0.128 4.474 4.350 -0.007 0.000 0.195 221 E C 0.991 177.609 176.600 0.029 0.000 1.012 221 E CA 0.911 57.309 56.400 -0.004 0.000 0.875 221 E CB 0.562 30.268 29.700 0.010 0.000 0.859 221 E HN 0.342 nan 8.360 nan 0.000 0.498 222 T N -1.044 113.544 114.554 0.057 0.000 2.916 222 T HA 0.452 4.798 4.350 -0.007 0.000 0.298 222 T C 0.446 175.265 174.700 0.199 0.000 1.031 222 T CA -0.150 62.031 62.100 0.136 0.000 0.993 222 T CB 1.645 70.627 68.868 0.190 0.000 1.045 222 T HN -0.007 nan 8.240 nan 0.000 0.454 223 A N 4.920 127.847 122.820 0.179 0.000 1.972 223 A HA 0.263 4.579 4.320 -0.007 0.000 0.219 223 A C 0.881 178.723 177.584 0.430 0.000 1.169 223 A CA 1.161 53.329 52.037 0.219 0.000 0.635 223 A CB -0.359 18.726 19.000 0.142 0.000 0.810 223 A HN 0.778 nan 8.150 nan 0.000 0.446 224 M N -3.031 116.790 119.600 0.367 0.000 2.618 224 M HA 0.529 5.005 4.480 -0.007 0.000 0.281 224 M C -0.661 175.609 176.300 -0.049 0.000 1.267 224 M CA -0.335 55.091 55.300 0.211 0.000 0.845 224 M CB 2.447 35.086 32.600 0.065 0.000 1.732 224 M HN 0.016 nan 8.290 nan 0.000 0.461 225 T N 0.677 115.010 114.554 -0.369 0.000 2.853 225 T HA 0.718 5.064 4.350 -0.007 0.000 0.311 225 T C -2.064 172.494 174.700 -0.237 0.000 1.307 225 T CA -0.582 61.332 62.100 -0.310 0.000 1.019 225 T CB 1.398 69.924 68.868 -0.570 0.000 1.264 225 T HN 0.588 nan 8.240 nan 0.000 0.497 226 I N 4.138 124.664 120.570 -0.073 0.000 2.362 226 I HA 0.546 4.712 4.170 -0.007 0.000 0.289 226 I C 0.004 176.232 176.117 0.184 0.000 0.994 226 I CA -0.724 60.554 61.300 -0.037 0.000 1.158 226 I CB 1.443 39.331 38.000 -0.185 0.000 1.315 226 I HN 0.516 nan 8.210 nan 0.000 0.451 227 N N 3.068 121.806 118.700 0.065 0.000 3.179 227 N HA 0.488 5.224 4.740 -0.007 0.000 0.250 227 N C -0.837 174.514 175.510 -0.266 0.000 1.507 227 N CA -0.347 52.752 53.050 0.082 0.000 0.883 227 N CB 2.397 40.899 38.487 0.025 0.000 1.435 227 N HN 0.632 nan 8.380 nan 0.000 0.532 228 G N 0.132 108.424 108.800 -0.846 0.000 2.557 228 G HA2 0.451 4.407 3.960 -0.007 0.000 0.302 228 G HA3 0.451 4.407 3.960 -0.007 0.000 0.302 228 G C -1.868 172.009 174.900 -1.704 0.000 1.311 228 G CA -0.998 43.171 45.100 -1.552 0.000 1.030 228 G HN 0.328 nan 8.290 nan 0.000 0.509 229 P HA -0.128 nan 4.420 nan 0.000 0.216 229 P C 1.471 177.897 177.300 -1.457 0.000 1.153 229 P CA 1.874 63.752 63.100 -2.036 0.000 0.858 229 P CB -0.053 30.952 31.700 -1.159 0.000 0.789 230 W N 0.164 121.147 121.300 -0.528 0.000 2.341 230 W HA -0.078 4.579 4.660 -0.005 0.000 0.283 230 W C 1.894 178.310 176.519 -0.172 0.000 1.215 230 W CA 1.072 58.252 57.345 -0.275 0.000 1.211 230 W CB -2.003 27.360 29.460 -0.160 0.000 1.131 230 W HN -0.128 nan 8.180 nan 0.000 0.552 231 A N 0.150 122.686 122.820 -0.474 0.000 2.119 231 A HA -0.006 4.310 4.320 -0.007 0.000 0.216 231 A C 1.572 179.180 177.584 0.039 0.000 1.152 231 A CA 0.960 52.952 52.037 -0.076 0.000 0.708 231 A CB -1.226 17.712 19.000 -0.104 0.000 0.805 231 A HN 0.438 nan 8.150 nan 0.000 0.460 232 W N 0.842 122.093 121.300 -0.081 0.000 2.392 232 W HA -0.078 4.579 4.660 -0.004 0.000 0.279 232 W C 2.324 178.822 176.519 -0.034 0.000 1.225 232 W CA 0.574 57.876 57.345 -0.071 0.000 1.233 232 W CB -1.625 27.868 29.460 0.055 0.000 1.122 232 W HN 0.327 nan 8.180 nan 0.000 0.561 233 S N 1.089 116.914 115.700 0.207 0.000 2.351 233 S HA -0.221 4.245 4.470 -0.007 0.000 0.220 233 S C 1.690 176.345 174.600 0.091 0.000 1.035 233 S CA 1.801 60.084 58.200 0.139 0.000 1.031 233 S CB -0.652 62.604 63.200 0.094 0.000 0.928 233 S HN 0.277 nan 8.310 nan 0.000 0.433 234 N N 1.605 120.352 118.700 0.078 0.000 2.166 234 N HA -0.013 4.723 4.740 -0.007 0.000 0.186 234 N C 1.691 177.211 175.510 0.018 0.000 1.019 234 N CA 0.971 54.054 53.050 0.056 0.000 0.856 234 N CB -0.539 37.996 38.487 0.079 0.000 0.993 234 N HN 0.427 nan 8.380 nan 0.000 0.426 235 I N 1.124 121.677 120.570 -0.029 0.000 2.286 235 I HA -0.225 3.941 4.170 -0.007 0.000 0.248 235 I C 1.543 177.581 176.117 -0.133 0.000 1.115 235 I CA 1.061 62.256 61.300 -0.175 0.000 1.392 235 I CB -0.248 37.434 38.000 -0.531 0.000 1.065 235 I HN -0.038 nan 8.210 nan 0.000 0.418 236 D N 0.845 121.238 120.400 -0.011 0.000 2.077 236 D HA -0.155 4.481 4.640 -0.007 0.000 0.196 236 D C 2.325 178.661 176.300 0.060 0.000 0.986 236 D CA 2.279 56.340 54.000 0.102 0.000 0.829 236 D CB -0.546 40.340 40.800 0.144 0.000 0.983 236 D HN 0.355 nan 8.370 nan 0.000 0.453 237 T N -0.967 113.614 114.554 0.045 0.000 2.977 237 T HA -0.125 4.221 4.350 -0.007 0.000 0.271 237 T C 1.834 176.545 174.700 0.018 0.000 1.105 237 T CA 1.431 63.551 62.100 0.033 0.000 1.116 237 T CB -0.375 68.513 68.868 0.033 0.000 0.878 237 T HN 0.097 nan 8.240 nan 0.000 0.509 238 S N 1.133 116.836 115.700 0.005 0.000 2.562 238 S HA 0.503 4.969 4.470 -0.007 0.000 0.221 238 S C 1.278 175.868 174.600 -0.017 0.000 0.975 238 S CA 0.219 58.411 58.200 -0.013 0.000 0.918 238 S CB -0.756 62.423 63.200 -0.035 0.000 0.772 238 S HN 1.502 nan 8.310 nan 0.000 0.531 239 A N -0.152 122.669 122.820 0.003 0.000 2.303 239 A HA -0.018 4.298 4.320 -0.007 0.000 0.286 239 A C -0.077 177.500 177.584 -0.012 0.000 1.429 239 A CA 0.556 52.597 52.037 0.007 0.000 0.738 239 A CB -2.242 16.758 19.000 -0.001 0.000 1.149 239 A HN 0.937 nan 8.150 nan 0.000 0.364 240 V N 1.841 121.759 119.914 0.007 0.000 2.525 240 V HA 0.347 4.463 4.120 -0.007 0.000 0.299 240 V C 0.330 176.476 176.094 0.087 0.000 1.034 240 V CA -0.341 61.942 62.300 -0.028 0.000 0.863 240 V CB 1.901 33.635 31.823 -0.149 0.000 0.999 240 V HN 0.791 nan 8.190 nan 0.000 0.423 241 N N 5.045 123.748 118.700 0.004 0.000 2.434 241 N HA 0.144 4.880 4.740 -0.007 0.000 0.273 241 N C -0.685 174.792 175.510 -0.055 0.000 1.210 241 N CA -0.037 52.994 53.050 -0.032 0.000 0.992 241 N CB -0.127 38.313 38.487 -0.078 0.000 1.355 241 N HN 0.619 nan 8.380 nan 0.000 0.495 242 Y N 0.542 120.720 120.300 -0.202 0.000 2.602 242 Y HA 0.897 5.442 4.550 -0.009 0.000 0.330 242 Y C 0.379 176.046 175.900 -0.388 0.000 1.114 242 Y CA -1.843 56.103 58.100 -0.257 0.000 1.182 242 Y CB 0.739 39.177 38.460 -0.037 0.000 1.305 242 Y HN 0.227 nan 8.280 nan 0.000 0.502 243 G N 0.248 108.680 108.800 -0.613 0.000 2.638 243 G HA2 0.554 4.510 3.960 -0.007 0.000 0.302 243 G HA3 0.554 4.510 3.960 -0.007 0.000 0.302 243 G C -2.166 172.621 174.900 -0.188 0.000 1.365 243 G CA -1.015 43.726 45.100 -0.598 0.000 0.987 243 G HN 0.660 nan 8.290 nan 0.000 0.495 244 V N 1.258 121.084 119.914 -0.147 0.000 2.370 244 V HA 0.751 4.867 4.120 -0.007 0.000 0.283 244 V C 0.465 176.577 176.094 0.031 0.000 1.023 244 V CA -0.312 61.965 62.300 -0.039 0.000 0.857 244 V CB 0.941 32.636 31.823 -0.214 0.000 0.985 244 V HN 0.918 nan 8.190 nan 0.000 0.443 245 T N 3.096 117.699 114.554 0.083 0.000 2.654 245 T HA 0.556 4.901 4.350 -0.007 0.000 0.289 245 T C -0.713 173.978 174.700 -0.015 0.000 1.062 245 T CA -0.395 61.722 62.100 0.028 0.000 1.041 245 T CB 1.848 70.725 68.868 0.014 0.000 1.417 245 T HN 0.316 nan 8.240 nan 0.000 0.510 246 V N 3.263 123.150 119.914 -0.045 0.000 2.585 246 V HA 0.250 4.365 4.120 -0.007 0.000 0.296 246 V C 0.879 176.922 176.094 -0.085 0.000 1.035 246 V CA -0.252 62.016 62.300 -0.054 0.000 1.084 246 V CB -0.242 31.547 31.823 -0.057 0.000 0.953 246 V HN 0.652 nan 8.190 nan 0.000 0.483 247 L N 6.401 127.581 121.223 -0.072 0.000 2.492 247 L HA 0.150 4.486 4.340 -0.007 0.000 0.280 247 L C -1.867 174.925 176.870 -0.129 0.000 1.240 247 L CA -1.064 53.712 54.840 -0.107 0.000 0.831 247 L CB -0.005 42.034 42.059 -0.034 0.000 1.100 247 L HN 0.466 nan 8.230 nan 0.000 0.505 248 P HA 0.075 nan 4.420 nan 0.000 0.273 248 P C -0.693 176.623 177.300 0.028 0.000 1.250 248 P CA -0.363 62.579 63.100 -0.263 0.000 0.793 248 P CB 0.488 31.759 31.700 -0.715 0.000 1.011 249 T N -2.032 112.573 114.554 0.086 0.000 2.944 249 T HA 0.661 5.007 4.350 -0.007 0.000 0.284 249 T C -1.044 173.853 174.700 0.328 0.000 1.010 249 T CA -0.500 61.699 62.100 0.164 0.000 1.025 249 T CB 0.534 69.429 68.868 0.044 0.000 1.079 249 T HN 0.193 nan 8.240 nan 0.000 0.516 250 F N 1.292 121.258 119.950 0.026 0.000 2.547 250 F HA 0.514 5.036 4.527 -0.007 0.000 0.316 250 F C 0.373 176.084 175.800 -0.148 0.000 1.121 250 F CA -1.497 56.431 58.000 -0.120 0.000 0.911 250 F CB 1.538 40.359 39.000 -0.299 0.000 1.179 250 F HN 0.896 nan 8.300 nan 0.000 0.443 251 K N 4.461 124.362 120.400 -0.832 0.000 3.078 251 K HA -0.217 4.099 4.320 -0.007 0.000 0.261 251 K C 0.965 177.361 176.600 -0.340 0.000 0.947 251 K CA 0.954 56.829 56.287 -0.687 0.000 0.702 251 K CB -1.620 30.310 32.500 -0.950 0.000 1.318 251 K HN 1.396 nan 8.250 nan 0.000 0.473 252 G N -1.010 107.665 108.800 -0.209 0.000 2.234 252 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.260 252 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.260 252 G C -0.048 174.799 174.900 -0.089 0.000 0.987 252 G CA 0.554 45.580 45.100 -0.124 0.000 0.625 252 G HN 0.307 nan 8.290 nan 0.000 0.532 253 Q N 0.982 120.727 119.800 -0.093 0.000 2.226 253 Q HA 0.529 4.865 4.340 -0.007 0.000 0.256 253 Q C -2.405 173.594 176.000 -0.001 0.000 0.962 253 Q CA -2.013 53.760 55.803 -0.050 0.000 0.887 253 Q CB 2.155 30.855 28.738 -0.062 0.000 1.282 253 Q HN 0.357 nan 8.270 nan 0.000 0.449 254 P HA 0.121 nan 4.420 nan 0.000 0.278 254 P C -0.553 176.764 177.300 0.028 0.000 1.238 254 P CA -0.284 62.828 63.100 0.019 0.000 0.794 254 P CB 0.837 32.534 31.700 -0.004 0.000 0.955 255 S N 2.035 117.777 115.700 0.070 0.000 2.549 255 S HA 0.041 4.507 4.470 -0.007 0.000 0.286 255 S C 0.397 174.988 174.600 -0.014 0.000 1.314 255 S CA 0.065 58.296 58.200 0.051 0.000 1.062 255 S CB -0.276 63.012 63.200 0.147 0.000 0.865 255 S HN 0.293 nan 8.310 nan 0.000 0.498 256 K N 3.950 124.302 120.400 -0.080 0.000 2.499 256 K HA 0.278 4.594 4.320 -0.007 0.000 0.215 256 K C -2.544 174.015 176.600 -0.068 0.000 1.041 256 K CA -1.691 54.548 56.287 -0.079 0.000 1.031 256 K CB 0.990 33.422 32.500 -0.114 0.000 1.479 256 K HN 0.407 nan 8.250 nan 0.000 0.518 257 P HA 0.056 nan 4.420 nan 0.000 0.274 257 P C -0.647 176.804 177.300 0.251 0.000 1.237 257 P CA -0.373 62.789 63.100 0.105 0.000 0.793 257 P CB 0.628 32.335 31.700 0.012 0.000 0.977 258 F N 1.007 121.170 119.950 0.356 0.000 2.420 258 F HA 0.142 4.665 4.527 -0.007 0.000 0.352 258 F C 0.427 176.417 175.800 0.316 0.000 1.108 258 F CA -0.565 57.652 58.000 0.362 0.000 1.162 258 F CB 0.563 39.827 39.000 0.441 0.000 1.118 258 F HN -0.033 nan 8.300 nan 0.000 0.510 259 V N 4.358 124.590 119.914 0.529 0.000 2.498 259 V HA 0.616 4.731 4.120 -0.007 0.000 0.279 259 V C 0.554 176.892 176.094 0.405 0.000 1.048 259 V CA -0.554 61.971 62.300 0.376 0.000 0.967 259 V CB 0.981 32.946 31.823 0.237 0.000 0.988 259 V HN 0.860 nan 8.190 nan 0.000 0.473 260 G N 2.773 111.788 108.800 0.358 0.000 2.453 260 G HA2 0.601 4.557 3.960 -0.007 0.000 0.323 260 G HA3 0.601 4.557 3.960 -0.007 0.000 0.323 260 G C -1.169 173.843 174.900 0.186 0.000 1.198 260 G CA -0.528 44.773 45.100 0.336 0.000 0.959 260 G HN 0.548 nan 8.290 nan 0.000 0.482 261 V N 2.717 122.717 119.914 0.143 0.000 2.266 261 V HA 0.175 4.290 4.120 -0.007 0.000 0.271 261 V C 0.157 176.235 176.094 -0.027 0.000 1.032 261 V CA -0.731 61.546 62.300 -0.039 0.000 0.806 261 V CB 0.851 32.507 31.823 -0.278 0.000 1.052 261 V HN 0.695 nan 8.190 nan 0.000 0.449 262 L N 5.281 126.495 121.223 -0.016 0.000 2.737 262 L HA 0.095 4.430 4.340 -0.007 0.000 0.275 262 L C 0.486 177.316 176.870 -0.066 0.000 1.179 262 L CA 1.344 56.172 54.840 -0.021 0.000 0.970 262 L CB -0.016 42.066 42.059 0.039 0.000 1.268 262 L HN 0.689 nan 8.230 nan 0.000 0.485 263 S N 3.432 119.018 115.700 -0.190 0.000 2.648 263 S HA 0.898 5.364 4.470 -0.007 0.000 0.305 263 S C -0.504 173.824 174.600 -0.453 0.000 1.094 263 S CA -0.317 57.638 58.200 -0.408 0.000 0.983 263 S CB 1.858 64.575 63.200 -0.804 0.000 1.101 263 S HN 0.886 nan 8.310 nan 0.000 0.514 264 A N 1.222 123.750 122.820 -0.487 0.000 2.310 264 A HA 0.744 5.059 4.320 -0.007 0.000 0.304 264 A C 0.201 177.665 177.584 -0.200 0.000 1.231 264 A CA -0.604 51.044 52.037 -0.649 0.000 0.799 264 A CB 0.320 18.741 19.000 -0.966 0.000 1.162 264 A HN 0.876 nan 8.150 nan 0.000 0.486 265 G N 0.990 109.860 108.800 0.118 0.000 2.437 265 G HA2 0.585 4.541 3.960 -0.007 0.000 0.319 265 G HA3 0.585 4.541 3.960 -0.007 0.000 0.319 265 G C -0.530 174.355 174.900 -0.025 0.000 1.158 265 G CA -0.621 44.593 45.100 0.190 0.000 0.899 265 G HN 0.668 nan 8.290 nan 0.000 0.502 266 I N 1.585 122.139 120.570 -0.028 0.000 2.339 266 I HA 0.118 4.284 4.170 -0.007 0.000 0.290 266 I C -0.018 176.104 176.117 0.008 0.000 0.994 266 I CA -0.903 60.374 61.300 -0.037 0.000 1.191 266 I CB 1.551 39.517 38.000 -0.058 0.000 1.343 266 I HN 0.366 nan 8.210 nan 0.000 0.458 267 N N 4.777 123.482 118.700 0.008 0.000 2.411 267 N HA -0.007 4.729 4.740 -0.007 0.000 0.261 267 N C 0.840 176.361 175.510 0.018 0.000 1.248 267 N CA 0.403 53.488 53.050 0.058 0.000 0.885 267 N CB 1.477 39.971 38.487 0.011 0.000 1.062 267 N HN 0.799 nan 8.380 nan 0.000 0.471 268 A N 4.440 127.275 122.820 0.025 0.000 1.908 268 A HA -0.092 4.224 4.320 -0.007 0.000 0.218 268 A C 1.583 179.153 177.584 -0.022 0.000 1.181 268 A CA 1.814 53.853 52.037 0.002 0.000 0.627 268 A CB -0.622 18.379 19.000 0.002 0.000 0.818 268 A HN 0.755 nan 8.150 nan 0.000 0.445 269 A N -0.390 122.403 122.820 -0.044 0.000 2.503 269 A HA 0.461 4.777 4.320 -0.007 0.000 0.263 269 A C 0.817 178.368 177.584 -0.055 0.000 1.360 269 A CA 0.532 52.536 52.037 -0.054 0.000 0.969 269 A CB -0.712 18.242 19.000 -0.076 0.000 1.000 269 A HN 0.345 nan 8.150 nan 0.000 0.530 270 S N 0.914 116.588 115.700 -0.044 0.000 2.480 270 S HA 0.504 4.970 4.470 -0.007 0.000 0.286 270 S C -1.879 172.701 174.600 -0.033 0.000 1.180 270 S CA -1.405 56.767 58.200 -0.047 0.000 1.075 270 S CB 1.114 64.286 63.200 -0.048 0.000 0.996 270 S HN 0.311 nan 8.310 nan 0.000 0.487 271 P HA 0.232 nan 4.420 nan 0.000 0.256 271 P C -0.521 176.772 177.300 -0.012 0.000 1.384 271 P CA 0.003 63.091 63.100 -0.021 0.000 0.879 271 P CB -0.083 31.602 31.700 -0.024 0.000 1.403 272 N N 0.158 118.851 118.700 -0.013 0.000 2.377 272 N HA 0.108 4.844 4.740 -0.007 0.000 0.259 272 N C 0.990 176.507 175.510 0.012 0.000 1.332 272 N CA -0.286 52.766 53.050 0.003 0.000 0.877 272 N CB 0.655 39.137 38.487 -0.008 0.000 1.299 272 N HN 0.129 nan 8.380 nan 0.000 0.501 273 K N 1.222 121.627 120.400 0.009 0.000 1.977 273 K HA -0.115 4.201 4.320 -0.007 0.000 0.218 273 K C 1.278 177.902 176.600 0.040 0.000 1.051 273 K CA 1.152 57.447 56.287 0.014 0.000 0.953 273 K CB 0.113 32.617 32.500 0.007 0.000 0.727 273 K HN 0.086 nan 8.250 nan 0.000 0.445 274 E N 0.832 121.060 120.200 0.046 0.000 2.267 274 E HA -0.177 4.169 4.350 -0.007 0.000 0.197 274 E C 1.984 178.646 176.600 0.104 0.000 0.998 274 E CA 0.720 57.160 56.400 0.067 0.000 0.830 274 E CB -0.100 29.632 29.700 0.054 0.000 0.751 274 E HN 0.155 nan 8.360 nan 0.000 0.491 275 L N 0.312 121.597 121.223 0.103 0.000 2.131 275 L HA 0.015 4.351 4.340 -0.007 0.000 0.206 275 L C 2.105 179.080 176.870 0.175 0.000 1.087 275 L CA 1.654 56.595 54.840 0.169 0.000 0.767 275 L CB -0.447 41.688 42.059 0.127 0.000 0.917 275 L HN -0.007 nan 8.230 nan 0.000 0.441 276 A N -0.621 122.245 122.820 0.075 0.000 1.898 276 A HA -0.143 4.173 4.320 -0.007 0.000 0.214 276 A C 2.240 179.898 177.584 0.122 0.000 1.183 276 A CA 1.408 53.463 52.037 0.029 0.000 0.622 276 A CB -0.391 18.617 19.000 0.013 0.000 0.824 276 A HN 0.425 nan 8.150 nan 0.000 0.444 277 K N -0.230 120.254 120.400 0.140 0.000 2.059 277 K HA -0.245 4.071 4.320 -0.007 0.000 0.212 277 K C 2.035 178.732 176.600 0.161 0.000 1.050 277 K CA 1.764 58.175 56.287 0.206 0.000 0.927 277 K CB -0.231 32.365 32.500 0.161 0.000 0.714 277 K HN 0.662 nan 8.250 nan 0.000 0.447 278 E N 0.091 120.395 120.200 0.174 0.000 2.160 278 E HA -0.217 4.129 4.350 -0.007 0.000 0.195 278 E C 1.784 178.537 176.600 0.254 0.000 0.991 278 E CA 0.898 57.441 56.400 0.237 0.000 0.810 278 E CB -0.056 29.860 29.700 0.360 0.000 0.742 278 E HN 0.276 nan 8.360 nan 0.000 0.466 279 F N 0.759 120.604 119.950 -0.175 0.000 2.128 279 F HA -0.054 4.469 4.527 -0.007 0.000 0.295 279 F C 1.717 177.473 175.800 -0.073 0.000 1.100 279 F CA 1.144 58.842 58.000 -0.504 0.000 1.260 279 F CB -0.086 38.324 39.000 -0.983 0.000 1.009 279 F HN -0.054 nan 8.300 nan 0.000 0.476 280 L N -0.152 121.069 121.223 -0.004 0.000 2.610 280 L HA -0.017 4.319 4.340 -0.007 0.000 0.232 280 L C 1.504 178.291 176.870 -0.138 0.000 1.149 280 L CA 0.766 55.596 54.840 -0.017 0.000 0.872 280 L CB -0.463 41.794 42.059 0.331 0.000 0.992 280 L HN 0.305 nan 8.230 nan 0.000 0.447 281 E N -0.588 119.524 120.200 -0.147 0.000 2.367 281 E HA 0.044 4.390 4.350 -0.007 0.000 0.204 281 E C 0.893 177.514 176.600 0.034 0.000 0.840 281 E CA 0.192 56.449 56.400 -0.238 0.000 1.051 281 E CB 0.394 29.738 29.700 -0.594 0.000 1.051 281 E HN 0.512 nan 8.360 nan 0.000 0.509 282 N N -0.898 117.867 118.700 0.108 0.000 2.184 282 N HA 0.101 4.837 4.740 -0.007 0.000 0.206 282 N C 0.281 175.807 175.510 0.026 0.000 1.151 282 N CA 0.182 53.309 53.050 0.129 0.000 0.878 282 N CB 0.621 39.238 38.487 0.217 0.000 1.014 282 N HN 0.020 nan 8.380 nan 0.000 0.512 283 Y N -0.755 119.489 120.300 -0.093 0.000 2.652 283 Y HA 0.271 4.816 4.550 -0.007 0.000 0.274 283 Y C 1.419 177.139 175.900 -0.299 0.000 1.148 283 Y CA -0.295 57.718 58.100 -0.145 0.000 1.219 283 Y CB 0.086 38.495 38.460 -0.085 0.000 1.337 283 Y HN -0.058 nan 8.280 nan 0.000 0.490 284 L N -0.022 121.017 121.223 -0.307 0.000 2.187 284 L HA 0.212 4.548 4.340 -0.007 0.000 0.197 284 L C 0.931 177.725 176.870 -0.127 0.000 1.090 284 L CA 1.523 56.191 54.840 -0.286 0.000 0.781 284 L CB -0.630 41.207 42.059 -0.370 0.000 0.956 284 L HN 0.055 nan 8.230 nan 0.000 0.463 285 L N 1.747 122.933 121.223 -0.062 0.000 3.168 285 L HA 0.080 4.415 4.340 -0.007 0.000 0.253 285 L C -0.110 176.738 176.870 -0.037 0.000 1.384 285 L CA 0.087 54.919 54.840 -0.013 0.000 1.131 285 L CB -1.876 40.253 42.059 0.116 0.000 1.552 285 L HN 0.479 nan 8.230 nan 0.000 0.431 286 T N -6.732 107.766 114.554 -0.094 0.000 2.916 286 T HA 0.267 4.613 4.350 -0.007 0.000 0.292 286 T C 0.727 175.306 174.700 -0.201 0.000 1.055 286 T CA -0.926 61.106 62.100 -0.113 0.000 1.009 286 T CB 2.176 70.978 68.868 -0.110 0.000 1.118 286 T HN -0.016 nan 8.240 nan 0.000 0.497 287 D N 1.006 121.292 120.400 -0.190 0.000 2.123 287 D HA -0.117 4.519 4.640 -0.007 0.000 0.196 287 D C 1.674 177.706 176.300 -0.447 0.000 0.992 287 D CA 1.623 55.424 54.000 -0.331 0.000 0.833 287 D CB 0.014 40.771 40.800 -0.071 0.000 0.954 287 D HN 0.766 nan 8.370 nan 0.000 0.455 288 E N 0.421 120.481 120.200 -0.233 0.000 2.204 288 E HA -0.018 4.328 4.350 -0.007 0.000 0.194 288 E C 2.161 178.654 176.600 -0.179 0.000 0.989 288 E CA 0.995 57.291 56.400 -0.173 0.000 0.824 288 E CB -0.641 28.998 29.700 -0.101 0.000 0.756 288 E HN 0.308 nan 8.360 nan 0.000 0.477 289 G N 0.970 109.656 108.800 -0.191 0.000 2.404 289 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.214 289 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.214 289 G C 1.535 176.329 174.900 -0.176 0.000 1.189 289 G CA 0.433 45.445 45.100 -0.147 0.000 0.789 289 G HN 0.150 nan 8.290 nan 0.000 0.533 290 L N 0.225 121.274 121.223 -0.291 0.000 2.083 290 L HA -0.048 4.288 4.340 -0.007 0.000 0.209 290 L C 2.747 179.463 176.870 -0.256 0.000 1.083 290 L CA 1.424 56.099 54.840 -0.274 0.000 0.752 290 L CB -0.376 41.475 42.059 -0.346 0.000 0.899 290 L HN 0.350 nan 8.230 nan 0.000 0.433 291 E N 0.447 120.367 120.200 -0.467 0.000 2.077 291 E HA -0.243 4.103 4.350 -0.007 0.000 0.193 291 E C 2.233 178.827 176.600 -0.011 0.000 0.989 291 E CA 1.141 57.474 56.400 -0.113 0.000 0.800 291 E CB 0.042 29.693 29.700 -0.081 0.000 0.746 291 E HN 0.457 nan 8.360 nan 0.000 0.452 292 A N 0.488 123.278 122.820 -0.050 0.000 1.865 292 A HA -0.178 4.138 4.320 -0.007 0.000 0.217 292 A C 2.406 179.995 177.584 0.008 0.000 1.191 292 A CA 1.767 53.800 52.037 -0.005 0.000 0.623 292 A CB -0.813 18.186 19.000 -0.002 0.000 0.826 292 A HN 0.226 nan 8.150 nan 0.000 0.444 293 V N 0.522 120.434 119.914 -0.004 0.000 2.270 293 V HA -0.233 3.883 4.120 -0.007 0.000 0.245 293 V C 2.396 178.504 176.094 0.024 0.000 1.043 293 V CA 2.275 64.575 62.300 -0.000 0.000 1.014 293 V CB -1.142 30.674 31.823 -0.012 0.000 0.645 293 V HN 0.741 nan 8.190 nan 0.000 0.447 294 N N 0.080 118.818 118.700 0.063 0.000 2.258 294 N HA -0.211 4.525 4.740 -0.007 0.000 0.187 294 N C 1.741 177.314 175.510 0.106 0.000 1.012 294 N CA 1.442 54.559 53.050 0.113 0.000 0.870 294 N CB -0.172 38.448 38.487 0.221 0.000 0.977 294 N HN 0.428 nan 8.380 nan 0.000 0.434 295 K N -0.403 120.050 120.400 0.088 0.000 2.057 295 K HA -0.126 4.190 4.320 -0.007 0.000 0.206 295 K C 1.377 178.008 176.600 0.052 0.000 1.050 295 K CA 1.374 57.709 56.287 0.079 0.000 0.935 295 K CB -0.142 32.397 32.500 0.064 0.000 0.715 295 K HN 0.236 nan 8.250 nan 0.000 0.439 296 D N 0.346 120.758 120.400 0.020 0.000 2.097 296 D HA -0.058 4.578 4.640 -0.007 0.000 0.197 296 D C -0.245 176.045 176.300 -0.016 0.000 0.984 296 D CA 1.335 55.322 54.000 -0.021 0.000 0.826 296 D CB 0.401 41.158 40.800 -0.072 0.000 0.973 296 D HN -0.096 nan 8.370 nan 0.000 0.460 297 K N -0.557 119.845 120.400 0.004 0.000 2.616 297 K HA 0.276 4.592 4.320 -0.007 0.000 0.255 297 K C -2.758 173.869 176.600 0.044 0.000 0.995 297 K CA -1.712 54.592 56.287 0.028 0.000 0.860 297 K CB 2.712 35.217 32.500 0.009 0.000 1.264 297 K HN -0.162 nan 8.250 nan 0.000 0.451 298 P HA -0.107 nan 4.420 nan 0.000 0.259 298 P C 0.165 177.452 177.300 -0.022 0.000 1.155 298 P CA 0.537 63.639 63.100 0.005 0.000 0.759 298 P CB 0.498 32.140 31.700 -0.096 0.000 0.753 299 L N 2.304 123.552 121.223 0.042 0.000 2.375 299 L HA 0.152 4.487 4.340 -0.007 0.000 0.215 299 L C 1.665 178.561 176.870 0.043 0.000 1.108 299 L CA 1.166 56.046 54.840 0.066 0.000 0.830 299 L CB -0.666 41.453 42.059 0.100 0.000 0.959 299 L HN 0.751 nan 8.230 nan 0.000 0.457 300 G N -0.047 108.754 108.800 0.002 0.000 2.846 300 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.225 300 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.225 300 G C -0.293 174.654 174.900 0.077 0.000 1.285 300 G CA -0.230 44.872 45.100 0.003 0.000 1.055 300 G HN 0.334 nan 8.290 nan 0.000 0.579 301 A N 0.981 123.852 122.820 0.086 0.000 2.736 301 A HA 0.747 5.063 4.320 -0.007 0.000 0.335 301 A C 0.782 178.434 177.584 0.113 0.000 1.446 301 A CA 0.561 52.655 52.037 0.095 0.000 1.028 301 A CB -0.212 18.842 19.000 0.089 0.000 1.154 301 A HN 2.272 nan 8.150 nan 0.000 0.507 302 V N 0.365 120.354 119.914 0.125 0.000 2.814 302 V HA 0.277 4.393 4.120 -0.007 0.000 0.307 302 V C 1.263 177.432 176.094 0.124 0.000 1.089 302 V CA 0.617 62.993 62.300 0.127 0.000 1.212 302 V CB 0.070 32.015 31.823 0.203 0.000 0.912 302 V HN 1.046 nan 8.190 nan 0.000 0.497 303 A N 4.008 126.837 122.820 0.015 0.000 2.119 303 A HA 0.152 4.467 4.320 -0.007 0.000 0.217 303 A C 1.159 178.666 177.584 -0.129 0.000 1.153 303 A CA 0.578 52.575 52.037 -0.065 0.000 0.692 303 A CB -0.434 18.377 19.000 -0.316 0.000 0.799 303 A HN 1.089 nan 8.150 nan 0.000 0.458 304 L N 1.005 122.173 121.223 -0.093 0.000 2.407 304 L HA 0.163 4.499 4.340 -0.007 0.000 0.282 304 L C 1.081 177.885 176.870 -0.111 0.000 1.110 304 L CA 0.146 54.897 54.840 -0.149 0.000 0.863 304 L CB 0.067 42.083 42.059 -0.071 0.000 1.207 304 L HN 0.281 nan 8.230 nan 0.000 0.454 305 K N 1.728 121.924 120.400 -0.340 0.000 2.032 305 K HA -0.262 4.053 4.320 -0.007 0.000 0.218 305 K C 2.034 178.600 176.600 -0.056 0.000 1.054 305 K CA 2.137 58.229 56.287 -0.326 0.000 0.941 305 K CB -0.398 31.829 32.500 -0.456 0.000 0.720 305 K HN 0.906 nan 8.250 nan 0.000 0.449 306 S N 0.583 116.251 115.700 -0.053 0.000 2.368 306 S HA -0.274 4.192 4.470 -0.007 0.000 0.226 306 S C 2.123 176.786 174.600 0.106 0.000 1.044 306 S CA 1.586 59.798 58.200 0.020 0.000 1.062 306 S CB -0.792 62.413 63.200 0.008 0.000 0.931 306 S HN 0.372 nan 8.310 nan 0.000 0.440 307 Y N 2.349 122.636 120.300 -0.021 0.000 2.286 307 Y HA 0.118 4.664 4.550 -0.007 0.000 0.293 307 Y C 2.736 178.660 175.900 0.041 0.000 1.124 307 Y CA 1.241 59.345 58.100 0.007 0.000 1.178 307 Y CB -0.492 37.967 38.460 -0.001 0.000 1.010 307 Y HN 0.274 nan 8.280 nan 0.000 0.536 308 E N 1.101 121.352 120.200 0.085 0.000 2.058 308 E HA -0.302 4.044 4.350 -0.007 0.000 0.194 308 E C 1.961 178.576 176.600 0.024 0.000 0.997 308 E CA 1.771 58.215 56.400 0.072 0.000 0.801 308 E CB -0.288 29.578 29.700 0.276 0.000 0.746 308 E HN 0.706 nan 8.360 nan 0.000 0.450 309 E N 0.090 120.326 120.200 0.060 0.000 2.265 309 E HA -0.189 4.157 4.350 -0.007 0.000 0.196 309 E C 1.886 178.474 176.600 -0.019 0.000 0.996 309 E CA 1.014 57.439 56.400 0.041 0.000 0.832 309 E CB -0.004 29.729 29.700 0.055 0.000 0.756 309 E HN 0.324 nan 8.360 nan 0.000 0.491 310 E N -0.280 119.873 120.200 -0.079 0.000 2.318 310 E HA -0.041 4.305 4.350 -0.007 0.000 0.193 310 E C 1.661 178.156 176.600 -0.175 0.000 0.998 310 E CA 0.198 56.530 56.400 -0.115 0.000 0.859 310 E CB 0.271 29.905 29.700 -0.111 0.000 0.812 310 E HN 0.314 nan 8.360 nan 0.000 0.492 311 L N -0.245 120.832 121.223 -0.242 0.000 2.590 311 L HA 0.301 4.637 4.340 -0.007 0.000 0.227 311 L C 2.269 179.089 176.870 -0.084 0.000 1.099 311 L CA 0.318 55.042 54.840 -0.193 0.000 0.872 311 L CB 0.120 42.013 42.059 -0.276 0.000 1.088 311 L HN 0.072 nan 8.230 nan 0.000 0.479 312 A N 1.361 124.146 122.820 -0.059 0.000 2.084 312 A HA -0.272 4.044 4.320 -0.007 0.000 0.221 312 A C 2.612 180.179 177.584 -0.027 0.000 1.161 312 A CA 2.267 54.289 52.037 -0.025 0.000 0.653 312 A CB -0.526 18.468 19.000 -0.009 0.000 0.802 312 A HN 0.399 nan 8.150 nan 0.000 0.457 313 K N 0.019 120.397 120.400 -0.037 0.000 2.097 313 K HA -0.096 4.220 4.320 -0.007 0.000 0.205 313 K C 0.889 177.462 176.600 -0.046 0.000 1.050 313 K CA 1.043 57.307 56.287 -0.038 0.000 0.938 313 K CB -0.815 31.662 32.500 -0.038 0.000 0.718 313 K HN 0.550 nan 8.250 nan 0.000 0.442 314 D N 0.539 120.911 120.400 -0.047 0.000 2.581 314 D HA -0.010 4.626 4.640 -0.007 0.000 0.238 314 D C -1.744 174.507 176.300 -0.082 0.000 1.145 314 D CA -1.567 52.395 54.000 -0.063 0.000 0.866 314 D CB 1.355 42.136 40.800 -0.031 0.000 1.151 314 D HN 0.072 nan 8.370 nan 0.000 0.500 315 P HA -0.087 nan 4.420 nan 0.000 0.218 315 P C 1.151 178.354 177.300 -0.162 0.000 1.149 315 P CA 1.090 64.113 63.100 -0.129 0.000 0.817 315 P CB 0.259 31.869 31.700 -0.151 0.000 0.785 316 R N -0.652 119.681 120.500 -0.278 0.000 2.092 316 R HA -0.001 4.335 4.340 -0.007 0.000 0.231 316 R C 2.258 178.505 176.300 -0.089 0.000 1.119 316 R CA 1.135 56.968 56.100 -0.446 0.000 0.970 316 R CB -0.869 28.733 30.300 -1.164 0.000 0.864 316 R HN 0.249 nan 8.270 nan 0.000 0.440 317 I N 0.720 121.315 120.570 0.042 0.000 2.439 317 I HA -0.167 3.999 4.170 -0.007 0.000 0.251 317 I C 2.519 178.687 176.117 0.085 0.000 1.139 317 I CA 0.857 62.269 61.300 0.185 0.000 1.438 317 I CB -0.364 37.718 38.000 0.135 0.000 1.085 317 I HN 0.178 nan 8.210 nan 0.000 0.427 318 A N 0.950 123.780 122.820 0.017 0.000 1.930 318 A HA -0.092 4.224 4.320 -0.007 0.000 0.217 318 A C 2.558 180.144 177.584 0.004 0.000 1.175 318 A CA 1.674 53.709 52.037 -0.003 0.000 0.627 318 A CB -0.626 18.356 19.000 -0.029 0.000 0.815 318 A HN 0.405 nan 8.150 nan 0.000 0.443 319 A N -0.933 121.890 122.820 0.004 0.000 1.930 319 A HA -0.052 4.264 4.320 -0.007 0.000 0.217 319 A C 2.272 179.885 177.584 0.048 0.000 1.175 319 A CA 2.167 54.211 52.037 0.013 0.000 0.627 319 A CB -1.232 17.770 19.000 0.002 0.000 0.815 319 A HN 0.414 nan 8.150 nan 0.000 0.443 320 T N 0.205 114.822 114.554 0.105 0.000 2.720 320 T HA -0.160 4.186 4.350 -0.007 0.000 0.268 320 T C 1.924 176.657 174.700 0.056 0.000 1.037 320 T CA 1.691 63.859 62.100 0.114 0.000 1.144 320 T CB -0.253 68.722 68.868 0.179 0.000 0.864 320 T HN 0.291 nan 8.240 nan 0.000 0.444 321 M N 0.876 120.499 119.600 0.037 0.000 2.200 321 M HA 0.042 4.518 4.480 -0.007 0.000 0.265 321 M C 2.291 178.582 176.300 -0.015 0.000 1.066 321 M CA 1.132 56.432 55.300 -0.000 0.000 1.127 321 M CB -0.984 31.606 32.600 -0.016 0.000 1.379 321 M HN 0.362 nan 8.290 nan 0.000 0.420 322 E N 0.436 120.630 120.200 -0.009 0.000 2.051 322 E HA -0.191 4.155 4.350 -0.007 0.000 0.192 322 E C 1.753 178.345 176.600 -0.014 0.000 0.991 322 E CA 0.981 57.371 56.400 -0.018 0.000 0.799 322 E CB 0.157 29.846 29.700 -0.018 0.000 0.748 322 E HN 0.455 nan 8.360 nan 0.000 0.449 323 N N 0.406 119.105 118.700 -0.002 0.000 2.142 323 N HA -0.137 4.599 4.740 -0.007 0.000 0.186 323 N C 1.768 177.283 175.510 0.007 0.000 1.023 323 N CA 1.145 54.195 53.050 0.001 0.000 0.852 323 N CB -0.321 38.170 38.487 0.006 0.000 0.998 323 N HN 0.171 nan 8.380 nan 0.000 0.424 324 A N 1.873 124.700 122.820 0.011 0.000 1.917 324 A HA -0.250 4.066 4.320 -0.007 0.000 0.219 324 A C 2.168 179.745 177.584 -0.012 0.000 1.182 324 A CA 1.974 54.020 52.037 0.014 0.000 0.633 324 A CB -0.672 18.331 19.000 0.004 0.000 0.819 324 A HN 0.621 nan 8.150 nan 0.000 0.448 325 Q N -1.572 118.207 119.800 -0.035 0.000 2.245 325 Q HA -0.005 4.331 4.340 -0.007 0.000 0.201 325 Q C 1.577 177.561 176.000 -0.027 0.000 0.955 325 Q CA 0.895 56.669 55.803 -0.049 0.000 0.870 325 Q CB -0.175 28.525 28.738 -0.063 0.000 0.945 325 Q HN 0.317 nan 8.270 nan 0.000 0.461 326 K N 1.066 121.455 120.400 -0.018 0.000 2.209 326 K HA 0.009 4.324 4.320 -0.007 0.000 0.204 326 K C 1.104 177.698 176.600 -0.009 0.000 1.048 326 K CA 1.167 57.445 56.287 -0.015 0.000 0.940 326 K CB -0.203 32.290 32.500 -0.012 0.000 0.729 326 K HN 0.385 nan 8.250 nan 0.000 0.451 327 G N 0.734 109.537 108.800 0.006 0.000 2.990 327 G HA2 0.414 4.370 3.960 -0.007 0.000 0.208 327 G HA3 0.414 4.370 3.960 -0.007 0.000 0.208 327 G C -1.009 173.919 174.900 0.047 0.000 1.334 327 G CA -0.492 44.621 45.100 0.021 0.000 1.024 327 G HN 0.158 nan 8.290 nan 0.000 0.574 328 E N -1.438 118.824 120.200 0.104 0.000 2.393 328 E HA 0.547 4.893 4.350 -0.007 0.000 0.273 328 E C -1.059 175.727 176.600 0.309 0.000 0.918 328 E CA -0.927 55.565 56.400 0.154 0.000 0.773 328 E CB 2.124 31.908 29.700 0.139 0.000 1.275 328 E HN 0.334 nan 8.360 nan 0.000 0.451 329 I N 2.054 122.775 120.570 0.252 0.000 2.529 329 I HA 0.088 4.254 4.170 -0.007 0.000 0.284 329 I C 0.658 177.001 176.117 0.377 0.000 1.082 329 I CA -0.327 61.157 61.300 0.307 0.000 1.406 329 I CB 0.468 38.576 38.000 0.181 0.000 1.405 329 I HN 0.423 nan 8.210 nan 0.000 0.548 330 M N 7.147 126.940 119.600 0.320 0.000 2.249 330 M HA 0.185 4.661 4.480 -0.007 0.000 0.340 330 M C -2.226 174.006 176.300 -0.112 0.000 1.166 330 M CA -1.240 53.937 55.300 -0.205 0.000 1.115 330 M CB -0.271 32.030 32.600 -0.498 0.000 1.606 330 M HN 0.210 nan 8.290 nan 0.000 0.448 331 P HA 0.044 nan 4.420 nan 0.000 0.272 331 P C -0.248 176.886 177.300 -0.276 0.000 1.230 331 P CA -0.129 62.805 63.100 -0.277 0.000 0.788 331 P CB 0.438 31.659 31.700 -0.799 0.000 0.949 332 N N 1.805 120.432 118.700 -0.122 0.000 2.205 332 N HA 0.022 4.758 4.740 -0.007 0.000 0.201 332 N C 0.603 175.985 175.510 -0.214 0.000 1.128 332 N CA -0.063 52.886 53.050 -0.167 0.000 0.867 332 N CB -0.570 37.919 38.487 0.004 0.000 0.996 332 N HN 0.409 nan 8.380 nan 0.000 0.503 333 I N -1.491 118.970 120.570 -0.182 0.000 3.094 333 I HA 0.093 4.259 4.170 -0.007 0.000 0.291 333 I C -1.497 174.475 176.117 -0.242 0.000 1.250 333 I CA -1.096 60.077 61.300 -0.212 0.000 1.401 333 I CB 0.114 38.045 38.000 -0.115 0.000 1.343 333 I HN -0.289 nan 8.210 nan 0.000 0.599 334 P HA -0.198 nan 4.420 nan 0.000 0.215 334 P C 1.272 178.515 177.300 -0.095 0.000 1.153 334 P CA 1.289 64.288 63.100 -0.168 0.000 0.853 334 P CB -0.001 31.635 31.700 -0.107 0.000 0.788 335 Q N -1.442 118.292 119.800 -0.111 0.000 2.576 335 Q HA -0.091 4.245 4.340 -0.007 0.000 0.218 335 Q C 1.623 177.683 176.000 0.100 0.000 0.983 335 Q CA 1.012 56.770 55.803 -0.074 0.000 0.920 335 Q CB -0.811 27.724 28.738 -0.337 0.000 0.973 335 Q HN 0.115 nan 8.270 nan 0.000 0.528 336 M N -1.244 118.388 119.600 0.054 0.000 2.236 336 M HA -0.067 4.408 4.480 -0.007 0.000 0.266 336 M C 2.051 178.470 176.300 0.199 0.000 1.070 336 M CA 1.507 56.864 55.300 0.096 0.000 1.137 336 M CB -1.095 31.482 32.600 -0.038 0.000 1.378 336 M HN 0.379 nan 8.290 nan 0.000 0.426 337 S N 0.638 116.448 115.700 0.183 0.000 2.399 337 S HA -0.066 4.399 4.470 -0.007 0.000 0.231 337 S C 2.086 176.874 174.600 0.315 0.000 1.022 337 S CA 1.216 59.569 58.200 0.254 0.000 0.983 337 S CB -0.591 62.706 63.200 0.162 0.000 0.803 337 S HN 0.401 nan 8.310 nan 0.000 0.480 338 A N 1.510 124.519 122.820 0.315 0.000 1.873 338 A HA 0.108 4.424 4.320 -0.007 0.000 0.215 338 A C 1.943 179.664 177.584 0.228 0.000 1.186 338 A CA 1.351 53.591 52.037 0.339 0.000 0.616 338 A CB -1.186 18.007 19.000 0.322 0.000 0.823 338 A HN 0.599 nan 8.150 nan 0.000 0.442 339 F N -0.558 119.437 119.950 0.076 0.000 2.043 339 F HA -0.244 4.279 4.527 -0.007 0.000 0.297 339 F C 2.109 177.819 175.800 -0.150 0.000 1.121 339 F CA 1.906 59.809 58.000 -0.163 0.000 1.199 339 F CB -0.827 37.870 39.000 -0.506 0.000 0.968 339 F HN 0.409 nan 8.300 nan 0.000 0.478 340 W N -1.299 119.846 121.300 -0.259 0.000 2.342 340 W HA -0.268 4.388 4.660 -0.007 0.000 0.297 340 W C 2.486 178.837 176.519 -0.280 0.000 1.213 340 W CA 1.143 58.285 57.345 -0.339 0.000 1.251 340 W CB -0.746 28.689 29.460 -0.041 0.000 1.136 340 W HN 0.235 nan 8.180 nan 0.000 0.526 341 Y N 0.855 121.099 120.300 -0.094 0.000 2.163 341 Y HA -0.182 4.364 4.550 -0.007 0.000 0.288 341 Y C 2.339 178.084 175.900 -0.259 0.000 1.136 341 Y CA 2.036 59.954 58.100 -0.304 0.000 1.147 341 Y CB -0.991 36.946 38.460 -0.871 0.000 0.987 341 Y HN -0.103 nan 8.280 nan 0.000 0.509 342 A N -0.257 122.450 122.820 -0.188 0.000 1.849 342 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 342 A C 2.286 179.722 177.584 -0.246 0.000 1.202 342 A CA 2.688 54.618 52.037 -0.179 0.000 0.629 342 A CB -1.470 17.493 19.000 -0.063 0.000 0.834 342 A HN 0.322 nan 8.150 nan 0.000 0.447 343 V N 0.049 119.774 119.914 -0.316 0.000 2.594 343 V HA -0.230 3.886 4.120 -0.007 0.000 0.253 343 V C 2.585 178.608 176.094 -0.119 0.000 1.069 343 V CA 2.170 64.332 62.300 -0.230 0.000 1.082 343 V CB -0.969 30.607 31.823 -0.413 0.000 0.680 343 V HN 0.628 nan 8.190 nan 0.000 0.469 344 R N 0.763 121.166 120.500 -0.162 0.000 2.066 344 R HA -0.171 4.165 4.340 -0.007 0.000 0.232 344 R C 2.546 178.739 176.300 -0.179 0.000 1.131 344 R CA 2.099 58.124 56.100 -0.125 0.000 0.955 344 R CB -0.427 29.773 30.300 -0.166 0.000 0.851 344 R HN 0.692 nan 8.270 nan 0.000 0.432 345 T N -2.138 112.230 114.554 -0.310 0.000 2.904 345 T HA 0.086 4.432 4.350 -0.007 0.000 0.267 345 T C 1.968 176.585 174.700 -0.140 0.000 1.059 345 T CA 0.795 62.744 62.100 -0.252 0.000 1.137 345 T CB -0.166 68.498 68.868 -0.340 0.000 0.879 345 T HN 0.286 nan 8.240 nan 0.000 0.467 346 A N 1.254 124.001 122.820 -0.122 0.000 1.902 346 A HA 0.066 4.382 4.320 -0.007 0.000 0.217 346 A C 2.609 180.169 177.584 -0.041 0.000 1.181 346 A CA 1.718 53.716 52.037 -0.066 0.000 0.623 346 A CB -1.099 17.872 19.000 -0.048 0.000 0.818 346 A HN 0.420 nan 8.150 nan 0.000 0.443 347 V N -0.009 119.891 119.914 -0.024 0.000 2.307 347 V HA -0.223 3.893 4.120 -0.007 0.000 0.245 347 V C 2.407 178.486 176.094 -0.025 0.000 1.045 347 V CA 1.855 64.155 62.300 -0.001 0.000 1.024 347 V CB -0.634 31.220 31.823 0.051 0.000 0.651 347 V HN 0.559 nan 8.190 nan 0.000 0.449 348 I N 0.603 121.150 120.570 -0.040 0.000 2.286 348 I HA -0.230 3.936 4.170 -0.007 0.000 0.248 348 I C 2.277 178.362 176.117 -0.052 0.000 1.115 348 I CA 1.375 62.645 61.300 -0.050 0.000 1.392 348 I CB -0.325 37.640 38.000 -0.059 0.000 1.065 348 I HN 0.390 nan 8.210 nan 0.000 0.418 349 N N 0.664 119.330 118.700 -0.056 0.000 2.354 349 N HA -0.016 4.720 4.740 -0.007 0.000 0.179 349 N C 1.802 177.282 175.510 -0.050 0.000 1.021 349 N CA 1.228 54.245 53.050 -0.054 0.000 0.887 349 N CB -0.066 38.386 38.487 -0.058 0.000 0.974 349 N HN 0.305 nan 8.380 nan 0.000 0.437 350 A N 0.894 123.687 122.820 -0.045 0.000 1.897 350 A HA 0.148 4.464 4.320 -0.007 0.000 0.215 350 A C 2.322 179.879 177.584 -0.044 0.000 1.181 350 A CA 1.531 53.544 52.037 -0.041 0.000 0.620 350 A CB -0.616 18.364 19.000 -0.034 0.000 0.821 350 A HN 0.261 nan 8.150 nan 0.000 0.443 351 A N 0.384 123.176 122.820 -0.046 0.000 1.898 351 A HA -0.086 4.230 4.320 -0.007 0.000 0.216 351 A C 2.500 180.053 177.584 -0.052 0.000 1.181 351 A CA 2.307 54.313 52.037 -0.052 0.000 0.620 351 A CB -0.872 18.093 19.000 -0.058 0.000 0.819 351 A HN 0.975 nan 8.150 nan 0.000 0.442 352 S N -2.183 113.487 115.700 -0.050 0.000 2.436 352 S HA 0.323 4.789 4.470 -0.007 0.000 0.228 352 S C 1.607 176.179 174.600 -0.046 0.000 1.014 352 S CA 1.348 59.519 58.200 -0.047 0.000 0.950 352 S CB -0.200 62.972 63.200 -0.046 0.000 0.784 352 S HN 1.929 nan 8.310 nan 0.000 0.504 353 G N 1.773 110.544 108.800 -0.048 0.000 2.213 353 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.236 353 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.236 353 G C 0.870 175.739 174.900 -0.053 0.000 0.991 353 G CA 0.374 45.446 45.100 -0.047 0.000 0.629 353 G HN 0.568 nan 8.290 nan 0.000 0.517 354 R N 0.545 121.012 120.500 -0.056 0.000 2.211 354 R HA 0.002 4.337 4.340 -0.007 0.000 0.240 354 R C 0.705 176.962 176.300 -0.072 0.000 1.144 354 R CA 1.857 57.917 56.100 -0.066 0.000 0.992 354 R CB -0.067 30.195 30.300 -0.063 0.000 0.869 354 R HN 0.547 nan 8.270 nan 0.000 0.462 355 Q N -0.529 119.234 119.800 -0.063 0.000 2.391 355 Q HA 0.145 4.481 4.340 -0.007 0.000 0.279 355 Q C -1.035 174.935 176.000 -0.050 0.000 1.028 355 Q CA -0.523 55.243 55.803 -0.062 0.000 0.836 355 Q CB 2.360 31.060 28.738 -0.063 0.000 1.414 355 Q HN 0.216 nan 8.270 nan 0.000 0.397 356 T N -2.444 112.082 114.554 -0.046 0.000 2.766 356 T HA 0.223 4.568 4.350 -0.007 0.000 0.295 356 T C 1.276 175.957 174.700 -0.031 0.000 1.024 356 T CA -0.570 61.508 62.100 -0.036 0.000 1.018 356 T CB 0.588 69.436 68.868 -0.032 0.000 1.002 356 T HN 0.304 nan 8.240 nan 0.000 0.532 357 V N 1.689 121.588 119.914 -0.025 0.000 2.237 357 V HA -0.142 3.974 4.120 -0.007 0.000 0.245 357 V C 2.509 178.593 176.094 -0.017 0.000 1.046 357 V CA 2.389 64.676 62.300 -0.020 0.000 1.007 357 V CB -1.131 30.683 31.823 -0.015 0.000 0.638 357 V HN 0.939 nan 8.190 nan 0.000 0.445 358 D N 0.753 121.145 120.400 -0.014 0.000 2.133 358 D HA -0.176 4.460 4.640 -0.007 0.000 0.195 358 D C 2.109 178.401 176.300 -0.014 0.000 0.997 358 D CA 1.635 55.628 54.000 -0.011 0.000 0.840 358 D CB -0.372 40.422 40.800 -0.009 0.000 0.947 358 D HN 0.469 nan 8.370 nan 0.000 0.452 359 A N 0.868 123.675 122.820 -0.021 0.000 1.855 359 A HA 0.041 4.356 4.320 -0.007 0.000 0.215 359 A C 2.296 179.865 177.584 -0.025 0.000 1.191 359 A CA 1.983 54.004 52.037 -0.026 0.000 0.613 359 A CB -1.054 17.923 19.000 -0.039 0.000 0.829 359 A HN 0.240 nan 8.150 nan 0.000 0.442 360 A N -0.291 122.512 122.820 -0.029 0.000 1.902 360 A HA -0.046 4.270 4.320 -0.007 0.000 0.217 360 A C 2.113 179.686 177.584 -0.017 0.000 1.181 360 A CA 1.543 53.563 52.037 -0.029 0.000 0.623 360 A CB -0.630 18.350 19.000 -0.034 0.000 0.818 360 A HN 0.471 nan 8.150 nan 0.000 0.443 361 L N -1.009 120.207 121.223 -0.011 0.000 2.376 361 L HA -0.090 4.245 4.340 -0.007 0.000 0.219 361 L C 2.937 179.810 176.870 0.005 0.000 1.133 361 L CA 0.598 55.437 54.840 -0.002 0.000 0.816 361 L CB -0.521 41.538 42.059 -0.002 0.000 0.933 361 L HN 0.466 nan 8.230 nan 0.000 0.449 362 A N 0.473 123.295 122.820 0.004 0.000 1.855 362 A HA -0.106 4.210 4.320 -0.007 0.000 0.215 362 A C 2.580 180.179 177.584 0.025 0.000 1.191 362 A CA 1.546 53.591 52.037 0.013 0.000 0.613 362 A CB -0.640 18.364 19.000 0.007 0.000 0.829 362 A HN 0.342 nan 8.150 nan 0.000 0.442 363 A N -0.066 122.767 122.820 0.022 0.000 1.902 363 A HA 0.131 4.447 4.320 -0.007 0.000 0.217 363 A C 2.512 180.125 177.584 0.048 0.000 1.181 363 A CA 2.240 54.302 52.037 0.042 0.000 0.623 363 A CB -1.091 17.932 19.000 0.038 0.000 0.818 363 A HN 1.098 nan 8.150 nan 0.000 0.443 364 A N -0.813 122.021 122.820 0.023 0.000 1.908 364 A HA -0.245 4.071 4.320 -0.007 0.000 0.218 364 A C 2.156 179.765 177.584 0.043 0.000 1.181 364 A CA 2.268 54.312 52.037 0.012 0.000 0.627 364 A CB -0.583 18.408 19.000 -0.016 0.000 0.818 364 A HN 0.570 nan 8.150 nan 0.000 0.445 365 Q N -0.339 119.488 119.800 0.045 0.000 2.096 365 Q HA -0.133 4.203 4.340 -0.007 0.000 0.204 365 Q C 1.969 178.023 176.000 0.090 0.000 0.982 365 Q CA 2.693 58.533 55.803 0.062 0.000 0.850 365 Q CB -0.836 27.928 28.738 0.043 0.000 0.901 365 Q HN 0.579 nan 8.270 nan 0.000 0.422 366 T N 0.524 115.128 114.554 0.084 0.000 2.770 366 T HA -0.037 4.309 4.350 -0.007 0.000 0.263 366 T C 1.425 176.197 174.700 0.120 0.000 1.039 366 T CA 1.168 63.326 62.100 0.097 0.000 1.142 366 T CB -0.313 68.606 68.868 0.084 0.000 0.868 366 T HN 0.346 nan 8.240 nan 0.000 0.435 367 N N 1.873 120.647 118.700 0.123 0.000 2.104 367 N HA -0.006 4.730 4.740 -0.007 0.000 0.190 367 N C 2.006 177.628 175.510 0.186 0.000 1.024 367 N CA 1.311 54.456 53.050 0.158 0.000 0.853 367 N CB -0.621 37.960 38.487 0.157 0.000 1.008 367 N HN 0.415 nan 8.380 nan 0.000 0.424 368 A N 0.313 123.237 122.820 0.173 0.000 1.972 368 A HA 0.105 4.421 4.320 -0.007 0.000 0.219 368 A C 1.792 179.571 177.584 0.326 0.000 1.169 368 A CA 1.625 53.807 52.037 0.242 0.000 0.635 368 A CB -0.576 18.554 19.000 0.216 0.000 0.810 368 A HN 0.299 nan 8.150 nan 0.000 0.446 369 A N -1.175 121.801 122.820 0.260 0.000 2.532 369 A HA 0.684 5.000 4.320 -0.007 0.000 0.273 369 A C 0.809 178.484 177.584 0.151 0.000 1.342 369 A CA 0.537 52.711 52.037 0.228 0.000 0.929 369 A CB -0.924 18.200 19.000 0.206 0.000 1.051 369 A HN 0.841 nan 8.150 nan 0.000 0.521 1019 P HA 0.426 nan 4.420 nan 0.000 0.281 1019 P C -0.440 176.707 177.300 -0.255 0.000 1.274 1019 P CA -0.337 62.731 63.100 -0.054 0.000 0.794 1019 P CB 0.584 32.268 31.700 -0.026 0.000 1.201 1020 I N -3.179 117.087 120.570 -0.505 0.000 2.526 1020 I HA 0.090 4.256 4.170 -0.007 0.000 0.305 1020 I C -1.464 174.257 176.117 -0.659 0.000 1.951 1020 I CA -0.359 60.640 61.300 -0.502 0.000 0.938 1020 I CB 0.652 38.340 38.000 -0.520 0.000 1.543 1020 I HN 0.295 nan 8.210 nan 0.000 0.609 1021 H N 7.157 126.006 119.070 -0.368 0.000 3.629 1021 H HA 0.211 4.763 4.556 -0.007 0.000 0.245 1021 H C 0.091 175.279 175.328 -0.233 0.000 1.599 1021 H CA 0.522 56.432 56.048 -0.230 0.000 1.557 1021 H CB -0.523 29.158 29.762 -0.135 0.000 1.823 1021 H HN 0.424 nan 8.280 nan 0.000 0.614 1022 Y N 0.422 120.641 120.300 -0.134 0.000 2.181 1022 Y HA -0.321 4.225 4.550 -0.007 0.000 0.284 1022 Y C 2.290 178.136 175.900 -0.090 0.000 1.179 1022 Y CA 1.849 59.804 58.100 -0.242 0.000 1.179 1022 Y CB -0.148 38.003 38.460 -0.514 0.000 0.973 1022 Y HN 0.505 nan 8.280 nan 0.000 0.519 1023 D N -0.362 120.113 120.400 0.126 0.000 2.219 1023 D HA -0.113 4.523 4.640 -0.007 0.000 0.205 1023 D C 2.220 178.557 176.300 0.061 0.000 0.970 1023 D CA 1.802 55.859 54.000 0.094 0.000 0.851 1023 D CB 0.051 40.895 40.800 0.073 0.000 0.943 1023 D HN 0.318 nan 8.370 nan 0.000 0.488 1024 K N 0.286 120.719 120.400 0.054 0.000 2.067 1024 K HA 0.103 4.419 4.320 -0.007 0.000 0.203 1024 K C 2.219 178.822 176.600 0.005 0.000 1.048 1024 K CA 1.026 57.325 56.287 0.020 0.000 0.954 1024 K CB -0.987 31.514 32.500 0.002 0.000 0.737 1024 K HN 0.223 nan 8.250 nan 0.000 0.444 1025 I N 1.237 121.804 120.570 -0.005 0.000 2.133 1025 I HA -0.236 3.930 4.170 -0.007 0.000 0.238 1025 I C 2.691 178.819 176.117 0.019 0.000 1.074 1025 I CA 1.797 63.089 61.300 -0.013 0.000 1.342 1025 I CB -0.529 37.441 38.000 -0.050 0.000 1.053 1025 I HN 0.309 nan 8.210 nan 0.000 0.404 1026 T N 0.725 115.308 114.554 0.047 0.000 2.685 1026 T HA -0.294 4.052 4.350 -0.007 0.000 0.268 1026 T C 2.127 176.865 174.700 0.063 0.000 1.034 1026 T CA 2.251 64.400 62.100 0.081 0.000 1.149 1026 T CB -0.615 68.334 68.868 0.134 0.000 0.860 1026 T HN 0.638 nan 8.240 nan 0.000 0.449 1027 E N 1.427 121.657 120.200 0.050 0.000 2.106 1027 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 1027 E C 1.862 178.480 176.600 0.030 0.000 0.984 1027 E CA 1.403 57.827 56.400 0.039 0.000 0.806 1027 E CB -0.697 29.020 29.700 0.030 0.000 0.750 1027 E HN 0.767 nan 8.360 nan 0.000 0.458 1028 E N -0.088 120.125 120.200 0.021 0.000 2.017 1028 E HA -0.098 4.248 4.350 -0.007 0.000 0.193 1028 E C 2.312 178.927 176.600 0.025 0.000 0.997 1028 E CA 1.285 57.694 56.400 0.015 0.000 0.804 1028 E CB -0.280 29.421 29.700 0.002 0.000 0.757 1028 E HN 0.589 nan 8.360 nan 0.000 0.448 1029 I N 1.730 122.318 120.570 0.029 0.000 2.163 1029 I HA -0.295 3.871 4.170 -0.007 0.000 0.243 1029 I C 2.110 178.257 176.117 0.050 0.000 1.085 1029 I CA 0.821 62.144 61.300 0.038 0.000 1.347 1029 I CB -0.475 37.548 38.000 0.038 0.000 1.044 1029 I HN 0.114 nan 8.210 nan 0.000 0.408 1030 N N 1.100 119.831 118.700 0.052 0.000 2.094 1030 N HA -0.243 4.493 4.740 -0.007 0.000 0.191 1030 N C 1.797 177.339 175.510 0.054 0.000 1.023 1030 N CA 1.403 54.487 53.050 0.056 0.000 0.857 1030 N CB -0.361 38.158 38.487 0.054 0.000 1.013 1030 N HN 0.409 nan 8.380 nan 0.000 0.426 1031 K N 0.891 121.317 120.400 0.044 0.000 2.002 1031 K HA -0.058 4.258 4.320 -0.007 0.000 0.209 1031 K C 2.047 178.674 176.600 0.044 0.000 1.048 1031 K CA 1.358 57.668 56.287 0.039 0.000 0.930 1031 K CB -0.138 32.378 32.500 0.027 0.000 0.714 1031 K HN 0.085 nan 8.250 nan 0.000 0.438 1032 A N 0.780 123.627 122.820 0.044 0.000 1.873 1032 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 1032 A C 2.272 179.900 177.584 0.072 0.000 1.193 1032 A CA 2.005 54.072 52.037 0.049 0.000 0.629 1032 A CB -0.897 18.131 19.000 0.045 0.000 0.826 1032 A HN 0.208 nan 8.150 nan 0.000 0.447 1033 V N 0.693 120.661 119.914 0.090 0.000 2.392 1033 V HA -0.264 3.852 4.120 -0.007 0.000 0.249 1033 V C 2.153 178.329 176.094 0.137 0.000 1.059 1033 V CA 2.258 64.638 62.300 0.134 0.000 1.051 1033 V CB -0.832 31.069 31.823 0.129 0.000 0.658 1033 V HN 0.523 nan 8.190 nan 0.000 0.455 1034 D N 0.060 120.519 120.400 0.097 0.000 2.097 1034 D HA -0.159 4.477 4.640 -0.007 0.000 0.195 1034 D C 2.180 178.522 176.300 0.070 0.000 0.989 1034 D CA 1.385 55.436 54.000 0.086 0.000 0.827 1034 D CB -0.148 40.690 40.800 0.063 0.000 0.966 1034 D HN 0.581 nan 8.370 nan 0.000 0.456 1035 E N 0.675 120.907 120.200 0.055 0.000 2.268 1035 E HA -0.071 4.274 4.350 -0.007 0.000 0.195 1035 E C 1.955 178.571 176.600 0.027 0.000 0.995 1035 E CA 0.638 57.060 56.400 0.036 0.000 0.836 1035 E CB 0.040 29.757 29.700 0.028 0.000 0.763 1035 E HN 0.170 nan 8.360 nan 0.000 0.491 1036 A N 0.852 123.699 122.820 0.046 0.000 2.016 1036 A HA -0.053 4.263 4.320 -0.007 0.000 0.217 1036 A C 2.402 179.949 177.584 -0.062 0.000 1.162 1036 A CA 0.599 52.644 52.037 0.013 0.000 0.662 1036 A CB -0.185 18.870 19.000 0.092 0.000 0.812 1036 A HN 0.083 nan 8.150 nan 0.000 0.450 1037 V N -0.173 119.757 119.914 0.026 0.000 2.255 1037 V HA -0.172 3.943 4.120 -0.007 0.000 0.243 1037 V C 3.048 179.140 176.094 -0.004 0.000 1.038 1037 V CA 1.786 64.100 62.300 0.024 0.000 1.008 1037 V CB -1.239 30.668 31.823 0.141 0.000 0.645 1037 V HN 0.552 nan 8.190 nan 0.000 0.449 1038 A N -0.020 122.813 122.820 0.020 0.000 1.978 1038 A HA -0.158 4.158 4.320 -0.007 0.000 0.220 1038 A C 2.355 179.937 177.584 -0.004 0.000 1.170 1038 A CA 2.222 54.268 52.037 0.015 0.000 0.636 1038 A CB -0.687 18.325 19.000 0.020 0.000 0.810 1038 A HN 0.588 nan 8.150 nan 0.000 0.448 1039 A N -0.006 122.801 122.820 -0.022 0.000 1.873 1039 A HA -0.015 4.301 4.320 -0.007 0.000 0.215 1039 A C 2.059 179.618 177.584 -0.041 0.000 1.186 1039 A CA 1.423 53.441 52.037 -0.031 0.000 0.616 1039 A CB -0.534 18.443 19.000 -0.038 0.000 0.823 1039 A HN 0.483 nan 8.150 nan 0.000 0.442 1040 I N -0.384 120.135 120.570 -0.085 0.000 2.493 1040 I HA -0.158 4.008 4.170 -0.007 0.000 0.254 1040 I C 2.498 178.637 176.117 0.037 0.000 1.160 1040 I CA 1.292 62.559 61.300 -0.055 0.000 1.445 1040 I CB -0.200 37.641 38.000 -0.267 0.000 1.086 1040 I HN 0.422 nan 8.210 nan 0.000 0.433 1041 E N 2.155 122.364 120.200 0.015 0.000 2.112 1041 E HA -0.191 4.155 4.350 -0.007 0.000 0.190 1041 E C 2.363 178.976 176.600 0.021 0.000 0.979 1041 E CA 1.604 58.029 56.400 0.041 0.000 0.814 1041 E CB 0.125 29.849 29.700 0.039 0.000 0.762 1041 E HN 0.397 nan 8.360 nan 0.000 0.460 1042 K N 0.797 121.199 120.400 0.005 0.000 2.074 1042 K HA -0.088 4.227 4.320 -0.007 0.000 0.209 1042 K C 1.588 178.179 176.600 -0.016 0.000 1.048 1042 K CA 1.778 58.062 56.287 -0.005 0.000 0.926 1042 K CB -1.405 31.089 32.500 -0.010 0.000 0.713 1042 K HN 0.391 nan 8.250 nan 0.000 0.444 1043 S N 0.784 116.469 115.700 -0.026 0.000 2.439 1043 S HA 0.503 4.969 4.470 -0.007 0.000 0.282 1043 S C 0.741 175.299 174.600 -0.069 0.000 1.170 1043 S CA 0.286 58.451 58.200 -0.059 0.000 1.054 1043 S CB 0.227 63.374 63.200 -0.090 0.000 0.956 1043 S HN 0.776 nan 8.310 nan 0.000 0.490 1044 E N 1.780 121.941 120.200 -0.065 0.000 2.352 1044 E HA 0.191 4.537 4.350 -0.007 0.000 0.197 1044 E C 1.396 177.929 176.600 -0.111 0.000 1.224 1044 E CA 0.577 56.944 56.400 -0.056 0.000 1.118 1044 E CB -1.452 28.226 29.700 -0.036 0.000 1.198 1044 E HN 0.873 nan 8.360 nan 0.000 0.454 1045 T N -3.076 111.337 114.554 -0.234 0.000 3.014 1045 T HA 0.061 4.407 4.350 -0.007 0.000 0.263 1045 T C 1.089 175.507 174.700 -0.470 0.000 1.078 1045 T CA 0.492 62.342 62.100 -0.416 0.000 1.135 1045 T CB -0.288 68.178 68.868 -0.669 0.000 0.895 1045 T HN 0.351 nan 8.240 nan 0.000 0.480 1046 F N 1.515 121.464 119.950 -0.001 0.000 2.647 1046 F HA 0.520 5.043 4.527 -0.007 0.000 0.300 1046 F C 0.010 175.809 175.800 -0.001 0.000 1.106 1046 F CA -1.603 56.402 58.000 0.010 0.000 1.313 1046 F CB 0.212 39.227 39.000 0.025 0.000 1.007 1046 F HN 0.161 nan 8.300 nan 0.000 0.536 1047 D N 0.933 121.393 120.400 0.100 0.000 2.333 1047 D HA 0.183 4.819 4.640 -0.007 0.000 0.225 1047 D C -2.643 173.670 176.300 0.023 0.000 1.345 1047 D CA -1.191 52.844 54.000 0.058 0.000 0.971 1047 D CB 1.676 42.508 40.800 0.053 0.000 1.451 1047 D HN -0.184 nan 8.370 nan 0.000 0.561 1048 P HA 0.235 nan 4.420 nan 0.000 0.273 1048 P C -0.713 176.619 177.300 0.054 0.000 1.250 1048 P CA -0.648 62.473 63.100 0.034 0.000 0.793 1048 P CB 0.890 32.609 31.700 0.033 0.000 1.011 1049 M N 0.044 119.687 119.600 0.073 0.000 2.142 1049 M HA 0.418 4.894 4.480 -0.007 0.000 0.299 1049 M C -0.124 176.233 176.300 0.095 0.000 0.960 1049 M CA -0.581 54.786 55.300 0.113 0.000 0.920 1049 M CB 1.308 34.009 32.600 0.168 0.000 1.541 1049 M HN 0.372 nan 8.290 nan 0.000 0.429 1050 K N 3.164 123.616 120.400 0.086 0.000 2.382 1050 K HA 0.566 4.882 4.320 -0.007 0.000 0.275 1050 K C -1.117 175.538 176.600 0.092 0.000 1.009 1050 K CA -0.258 56.078 56.287 0.082 0.000 0.970 1050 K CB 0.502 33.041 32.500 0.065 0.000 0.934 1050 K HN 0.594 nan 8.250 nan 0.000 0.479 1051 V N 4.381 124.349 119.914 0.089 0.000 2.709 1051 V HA 0.395 4.511 4.120 -0.007 0.000 0.308 1051 V C -2.421 173.722 176.094 0.081 0.000 1.062 1051 V CA -1.958 60.395 62.300 0.087 0.000 0.901 1051 V CB 1.854 33.729 31.823 0.086 0.000 1.003 1051 V HN 0.859 nan 8.190 nan 0.000 0.425 1052 P HA 0.085 nan 4.420 nan 0.000 0.266 1052 P C -0.686 176.668 177.300 0.089 0.000 1.193 1052 P CA -0.054 63.093 63.100 0.079 0.000 0.770 1052 P CB 0.318 32.064 31.700 0.078 0.000 0.836 1053 D N 0.846 121.298 120.400 0.086 0.000 2.423 1053 D HA 0.100 4.736 4.640 -0.007 0.000 0.238 1053 D C -0.015 176.360 176.300 0.125 0.000 1.142 1053 D CA 0.895 54.952 54.000 0.094 0.000 0.884 1053 D CB 0.045 40.889 40.800 0.074 0.000 1.199 1053 D HN 0.402 nan 8.370 nan 0.000 0.438 1054 H N -0.667 118.401 119.070 -0.004 0.000 2.679 1054 H HA 0.543 5.095 4.556 -0.007 0.000 0.360 1054 H C -1.079 174.240 175.328 -0.015 0.000 1.105 1054 H CA -0.673 55.361 56.048 -0.023 0.000 1.196 1054 H CB 1.071 30.794 29.762 -0.066 0.000 1.636 1054 H HN 0.242 nan 8.280 nan 0.000 0.531 1055 S N 3.371 118.747 115.700 -0.540 0.000 2.536 1055 S HA 0.713 5.179 4.470 -0.007 0.000 0.298 1055 S C -1.008 173.299 174.600 -0.488 0.000 1.083 1055 S CA -0.755 57.238 58.200 -0.346 0.000 0.995 1055 S CB 2.661 65.743 63.200 -0.197 0.000 1.058 1055 S HN 0.736 nan 8.310 nan 0.000 0.488 1056 D N -0.666 119.585 120.400 -0.249 0.000 2.738 1056 D HA 0.634 5.270 4.640 -0.007 0.000 0.308 1056 D C -1.512 174.669 176.300 -0.198 0.000 1.311 1056 D CA -0.204 53.684 54.000 -0.188 0.000 0.799 1056 D CB 1.285 42.041 40.800 -0.073 0.000 1.332 1056 D HN 0.909 nan 8.370 nan 0.000 0.441 1057 K N 0.547 120.820 120.400 -0.212 0.000 2.535 1057 K HA 0.618 4.934 4.320 -0.007 0.000 0.250 1057 K C -0.975 175.441 176.600 -0.306 0.000 0.948 1057 K CA -0.730 55.311 56.287 -0.410 0.000 0.796 1057 K CB 0.357 32.668 32.500 -0.314 0.000 1.216 1057 K HN 0.407 nan 8.250 nan 0.000 0.432 1058 F N 0.306 120.240 119.950 -0.026 0.000 2.420 1058 F HA 0.621 5.144 4.527 -0.007 0.000 0.352 1058 F C 1.223 177.009 175.800 -0.023 0.000 1.108 1058 F CA -0.511 57.470 58.000 -0.032 0.000 1.162 1058 F CB 1.122 40.094 39.000 -0.046 0.000 1.118 1058 F HN 0.693 nan 8.300 nan 0.000 0.510 1059 E N 1.335 121.614 120.200 0.132 0.000 2.452 1059 E HA 0.217 4.563 4.350 -0.007 0.000 0.197 1059 E C 1.350 178.006 176.600 0.092 0.000 1.022 1059 E CA 0.351 56.799 56.400 0.080 0.000 0.890 1059 E CB -0.437 29.281 29.700 0.030 0.000 0.918 1059 E HN 0.881 nan 8.360 nan 0.000 0.496 1060 R N 0.454 121.016 120.500 0.105 0.000 2.485 1060 R HA 0.437 4.773 4.340 -0.007 0.000 0.304 1060 R C 0.344 176.678 176.300 0.057 0.000 0.934 1060 R CA 0.937 57.071 56.100 0.056 0.000 1.102 1060 R CB -2.026 28.287 30.300 0.022 0.000 0.906 1060 R HN 1.170 nan 8.270 nan 0.000 0.407 1061 H N -0.694 118.399 119.070 0.037 0.000 2.572 1061 H HA 0.861 5.413 4.556 -0.007 0.000 0.359 1061 H C 0.221 175.561 175.328 0.019 0.000 1.134 1061 H CA -0.211 55.858 56.048 0.034 0.000 1.187 1061 H CB 1.421 31.204 29.762 0.035 0.000 1.597 1061 H HN 1.458 nan 8.280 nan 0.000 0.524 1069 G N -1.420 107.318 108.800 -0.103 0.000 2.325 1069 G HA2 0.809 4.765 3.960 -0.007 0.000 0.295 1069 G HA3 0.809 4.765 3.960 -0.007 0.000 0.295 1069 G C -1.008 173.275 174.900 -1.028 0.000 1.274 1069 G CA 1.212 46.117 45.100 -0.326 0.000 0.857 1069 G HN 1.769 nan 8.290 nan 0.000 0.499 1070 E N -1.196 118.590 120.200 -0.689 0.000 2.343 1070 E HA 0.884 5.229 4.350 -0.007 0.000 0.270 1070 E C -0.832 175.629 176.600 -0.233 0.000 0.895 1070 E CA -0.240 55.828 56.400 -0.553 0.000 0.767 1070 E CB 2.023 31.558 29.700 -0.275 0.000 1.248 1070 E HN 2.019 nan 8.360 nan 0.000 0.440 1071 L N -2.020 119.146 121.223 -0.095 0.000 2.376 1071 L HA 0.923 5.259 4.340 -0.007 0.000 0.258 1071 L C -1.042 175.873 176.870 0.075 0.000 1.013 1071 L CA -1.059 53.866 54.840 0.142 0.000 0.822 1071 L CB 2.497 44.770 42.059 0.357 0.000 1.388 1071 L HN 0.446 nan 8.230 nan 0.000 0.413 1072 D N 2.196 122.676 120.400 0.134 0.000 2.896 1072 D HA 0.570 5.206 4.640 -0.007 0.000 0.241 1072 D C -1.150 175.251 176.300 0.168 0.000 1.188 1072 D CA -0.062 54.003 54.000 0.108 0.000 0.879 1072 D CB 2.471 43.331 40.800 0.100 0.000 1.553 1072 D HN 0.633 nan 8.370 nan 0.000 0.515 1073 M N 2.218 121.904 119.600 0.144 0.000 2.072 1073 M HA 0.402 4.878 4.480 -0.007 0.000 0.331 1073 M C -0.041 176.350 176.300 0.152 0.000 1.004 1073 M CA -0.330 55.072 55.300 0.171 0.000 0.952 1073 M CB 1.956 34.551 32.600 -0.008 0.000 1.511 1073 M HN -0.024 nan 8.290 nan 0.000 0.422 1074 R N 1.705 122.325 120.500 0.200 0.000 2.854 1074 R HA 0.505 4.841 4.340 -0.007 0.000 0.271 1074 R C -0.209 176.207 176.300 0.192 0.000 0.996 1074 R CA -1.008 55.189 56.100 0.162 0.000 0.961 1074 R CB 1.440 31.821 30.300 0.136 0.000 1.182 1074 R HN 0.719 nan 8.270 nan 0.000 0.479 1075 N N 0.912 119.705 118.700 0.154 0.000 2.740 1075 N HA -0.187 4.549 4.740 -0.007 0.000 0.248 1075 N C -0.719 174.911 175.510 0.201 0.000 1.062 1075 N CA 0.828 53.974 53.050 0.161 0.000 0.704 1075 N CB -1.204 37.384 38.487 0.169 0.000 0.968 1075 N HN 0.511 nan 8.380 nan 0.000 0.547 1076 I N 0.995 121.674 120.570 0.180 0.000 2.452 1076 I HA 0.017 4.183 4.170 -0.007 0.000 0.287 1076 I C 0.750 176.957 176.117 0.150 0.000 1.079 1076 I CA 0.420 61.834 61.300 0.191 0.000 1.387 1076 I CB 0.549 38.600 38.000 0.084 0.000 1.404 1076 I HN -0.056 nan 8.210 nan 0.000 0.522 1077 Q N 5.588 125.486 119.800 0.163 0.000 2.309 1077 Q HA 0.418 4.754 4.340 -0.007 0.000 0.270 1077 Q C -1.180 174.863 176.000 0.073 0.000 1.023 1077 Q CA -0.734 55.135 55.803 0.110 0.000 0.758 1077 Q CB 3.050 31.853 28.738 0.109 0.000 1.247 1077 Q HN 0.444 nan 8.270 nan 0.000 0.455 1078 V N 2.482 122.419 119.914 0.039 0.000 2.389 1078 V HA 0.593 4.709 4.120 -0.007 0.000 0.264 1078 V C 0.421 176.498 176.094 -0.029 0.000 1.049 1078 V CA -0.158 62.127 62.300 -0.025 0.000 0.932 1078 V CB 0.513 32.315 31.823 -0.035 0.000 1.011 1078 V HN 0.769 nan 8.190 nan 0.000 0.475 1079 R N 2.484 122.952 120.500 -0.053 0.000 2.740 1079 R HA 0.776 5.112 4.340 -0.007 0.000 0.282 1079 R C 0.995 177.245 176.300 -0.084 0.000 0.969 1079 R CA -0.039 56.036 56.100 -0.042 0.000 0.918 1079 R CB 1.489 31.783 30.300 -0.010 0.000 1.175 1079 R HN 1.673 nan 8.270 nan 0.000 0.464 1080 G N -0.364 108.396 108.800 -0.066 0.000 2.255 1080 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.196 1080 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.196 1080 G C 1.190 176.038 174.900 -0.088 0.000 0.998 1080 G CA 0.368 45.422 45.100 -0.077 0.000 0.656 1080 G HN 0.617 nan 8.290 nan 0.000 0.490 1081 L N 0.775 121.933 121.223 -0.109 0.000 2.079 1081 L HA -0.030 4.306 4.340 -0.007 0.000 0.210 1081 L C 3.374 180.258 176.870 0.024 0.000 1.081 1081 L CA 2.612 57.400 54.840 -0.086 0.000 0.752 1081 L CB -0.747 41.279 42.059 -0.056 0.000 0.896 1081 L HN 0.480 nan 8.230 nan 0.000 0.433 1082 K N 0.187 120.608 120.400 0.036 0.000 2.160 1082 K HA -0.224 4.092 4.320 -0.007 0.000 0.206 1082 K C 1.998 178.630 176.600 0.053 0.000 1.047 1082 K CA 1.980 58.300 56.287 0.055 0.000 0.930 1082 K CB -1.629 30.894 32.500 0.038 0.000 0.720 1082 K HN 0.568 nan 8.250 nan 0.000 0.450 1083 Q N 0.478 120.301 119.800 0.037 0.000 2.329 1083 Q HA 0.470 4.806 4.340 -0.007 0.000 0.208 1083 Q C 0.950 176.990 176.000 0.066 0.000 0.934 1083 Q CA 0.568 56.397 55.803 0.042 0.000 0.951 1083 Q CB -1.030 27.723 28.738 0.025 0.000 1.017 1083 Q HN 0.927 nan 8.270 nan 0.000 0.490 1084 M N -2.104 117.554 119.600 0.097 0.000 2.247 1084 M HA 0.773 5.249 4.480 -0.007 0.000 0.326 1084 M C -0.116 176.267 176.300 0.138 0.000 1.134 1084 M CA -0.025 55.360 55.300 0.141 0.000 1.136 1084 M CB 1.299 34.031 32.600 0.219 0.000 1.454 1084 M HN 0.096 nan 8.290 nan 0.000 0.467 1085 K N 1.279 121.759 120.400 0.132 0.000 2.575 1085 K HA 0.533 4.849 4.320 -0.007 0.000 0.279 1085 K C -1.039 175.621 176.600 0.100 0.000 0.969 1085 K CA -0.724 55.633 56.287 0.115 0.000 0.868 1085 K CB 1.048 33.598 32.500 0.083 0.000 1.457 1085 K HN 1.024 nan 8.250 nan 0.000 0.426 1086 R N 0.029 120.585 120.500 0.093 0.000 2.734 1086 R HA 0.461 4.797 4.340 -0.007 0.000 0.266 1086 R C -0.652 175.674 176.300 0.043 0.000 1.044 1086 R CA -0.275 55.864 56.100 0.064 0.000 1.128 1086 R CB 0.351 30.691 30.300 0.068 0.000 1.010 1086 R HN 0.215 nan 8.270 nan 0.000 0.461 1087 V N 2.614 122.542 119.914 0.023 0.000 2.325 1087 V HA 0.523 4.639 4.120 -0.007 0.000 0.280 1087 V C 0.505 176.605 176.094 0.009 0.000 1.016 1087 V CA 0.242 62.550 62.300 0.013 0.000 0.818 1087 V CB 0.439 32.262 31.823 -0.001 0.000 1.019 1087 V HN 1.188 nan 8.190 nan 0.000 0.434 1088 G N 4.132 112.941 108.800 0.016 0.000 2.758 1088 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.686 1088 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.686 1088 G C -0.813 174.106 174.900 0.031 0.000 1.389 1088 G CA -0.737 44.373 45.100 0.016 0.000 0.845 1088 G HN 0.603 nan 8.290 nan 0.000 0.572 1089 D N 0.574 120.997 120.400 0.039 0.000 2.341 1089 D HA 0.510 5.146 4.640 -0.007 0.000 0.245 1089 D C 1.094 177.440 176.300 0.076 0.000 1.106 1089 D CA 0.819 54.857 54.000 0.063 0.000 0.905 1089 D CB 1.363 42.211 40.800 0.081 0.000 1.202 1089 D HN 1.015 nan 8.370 nan 0.000 0.426 1090 A N 2.351 125.224 122.820 0.089 0.000 2.540 1090 A HA -0.020 4.296 4.320 -0.007 0.000 0.239 1090 A C 0.414 178.087 177.584 0.148 0.000 1.061 1090 A CA 0.005 52.100 52.037 0.097 0.000 0.758 1090 A CB -0.259 18.789 19.000 0.080 0.000 0.991 1090 A HN 0.553 nan 8.150 nan 0.000 0.502 1091 N N 1.821 120.610 118.700 0.149 0.000 2.968 1091 N HA 0.294 5.030 4.740 -0.007 0.000 0.271 1091 N C 0.429 176.061 175.510 0.203 0.000 1.174 1091 N CA -0.539 52.632 53.050 0.203 0.000 1.096 1091 N CB 0.378 38.974 38.487 0.182 0.000 1.403 1091 N HN 0.631 nan 8.380 nan 0.000 0.522 1092 V N -0.105 119.956 119.914 0.246 0.000 3.843 1092 V HA 0.241 4.357 4.120 -0.007 0.000 0.289 1092 V C 0.456 176.665 176.094 0.192 0.000 1.065 1092 V CA -0.188 62.202 62.300 0.150 0.000 1.079 1092 V CB 0.531 32.425 31.823 0.119 0.000 1.192 1092 V HN 0.618 nan 8.190 nan 0.000 0.464 1093 K N 0.334 120.804 120.400 0.117 0.000 2.244 1093 K HA 0.196 4.512 4.320 -0.007 0.000 0.376 1093 K C -1.119 175.510 176.600 0.050 0.000 1.563 1093 K CA 0.086 56.455 56.287 0.136 0.000 1.147 1093 K CB 0.805 33.376 32.500 0.119 0.000 1.404 1093 K HN 1.015 nan 8.250 nan 0.000 0.479 1094 S N 3.749 119.456 115.700 0.013 0.000 2.411 1094 S HA 0.247 4.713 4.470 -0.007 0.000 0.294 1094 S C -0.843 173.755 174.600 -0.003 0.000 1.115 1094 S CA -0.352 57.830 58.200 -0.030 0.000 1.071 1094 S CB 0.374 63.512 63.200 -0.102 0.000 0.967 1094 S HN 0.539 nan 8.310 nan 0.000 0.488 1095 E N 2.095 122.299 120.200 0.007 0.000 2.263 1095 E HA 0.533 4.879 4.350 -0.007 0.000 0.268 1095 E C -0.156 176.450 176.600 0.010 0.000 0.884 1095 E CA -0.389 56.022 56.400 0.018 0.000 0.766 1095 E CB 0.842 30.564 29.700 0.036 0.000 1.196 1095 E HN 0.475 nan 8.360 nan 0.000 0.416 1096 D N 1.744 122.149 120.400 0.008 0.000 2.772 1096 D HA -0.172 4.464 4.640 -0.007 0.000 0.233 1096 D C 1.118 177.418 176.300 -0.002 0.000 1.143 1096 D CA 1.623 55.626 54.000 0.006 0.000 0.700 1096 D CB -2.138 38.668 40.800 0.011 0.000 1.076 1096 D HN 1.704 nan 8.370 nan 0.000 0.430 1097 G N -2.566 106.228 108.800 -0.009 0.000 2.347 1097 G HA2 0.024 3.980 3.960 -0.007 0.000 0.247 1097 G HA3 0.024 3.980 3.960 -0.007 0.000 0.247 1097 G C 1.145 176.035 174.900 -0.016 0.000 1.037 1097 G CA 1.193 46.284 45.100 -0.015 0.000 0.622 1097 G HN 2.184 nan 8.290 nan 0.000 0.521 1098 V N 2.658 122.567 119.914 -0.009 0.000 2.353 1098 V HA 0.624 4.740 4.120 -0.007 0.000 0.264 1098 V C 0.555 176.642 176.094 -0.012 0.000 1.049 1098 V CA -0.534 61.761 62.300 -0.009 0.000 0.896 1098 V CB 1.190 33.012 31.823 -0.002 0.000 1.025 1098 V HN 0.515 nan 8.190 nan 0.000 0.475 1099 V N 8.289 128.191 119.914 -0.020 0.000 2.488 1099 V HA 0.378 4.494 4.120 -0.007 0.000 0.277 1099 V C 0.454 176.530 176.094 -0.030 0.000 1.046 1099 V CA -0.381 61.904 62.300 -0.025 0.000 0.986 1099 V CB 1.080 32.883 31.823 -0.033 0.000 0.989 1099 V HN 0.843 nan 8.190 nan 0.000 0.475 1100 K N 3.203 123.576 120.400 -0.044 0.000 2.156 1100 K HA 0.879 5.194 4.320 -0.007 0.000 0.250 1100 K C -0.532 175.975 176.600 -0.155 0.000 0.955 1100 K CA -0.563 55.665 56.287 -0.097 0.000 0.855 1100 K CB 2.241 34.675 32.500 -0.110 0.000 1.101 1100 K HN 0.785 nan 8.250 nan 0.000 0.434 1101 A N 2.118 124.803 122.820 -0.224 0.000 2.520 1101 A HA 0.494 4.809 4.320 -0.007 0.000 0.298 1101 A C -1.556 175.859 177.584 -0.281 0.000 1.051 1101 A CA -0.844 51.068 52.037 -0.209 0.000 0.690 1101 A CB 0.984 19.953 19.000 -0.051 0.000 1.281 1101 A HN 0.689 nan 8.150 nan 0.000 0.402 1102 H N 1.235 120.326 119.070 0.036 0.000 2.495 1102 H HA 0.772 5.324 4.556 -0.007 0.000 0.348 1102 H C -1.096 174.229 175.328 -0.005 0.000 1.113 1102 H CA -0.333 55.717 56.048 0.002 0.000 1.195 1102 H CB 1.586 31.346 29.762 -0.004 0.000 1.521 1102 H HN 0.512 nan 8.280 nan 0.000 0.509 1103 L N 1.854 123.126 121.223 0.082 0.000 2.397 1103 L HA 0.496 4.832 4.340 -0.007 0.000 0.251 1103 L C -0.779 176.062 176.870 -0.048 0.000 1.064 1103 L CA -0.564 54.289 54.840 0.021 0.000 0.859 1103 L CB 2.066 44.135 42.059 0.018 0.000 1.468 1103 L HN 0.359 nan 8.230 nan 0.000 0.411 1104 L N 0.937 122.128 121.223 -0.054 0.000 2.408 1104 L HA 0.814 5.150 4.340 -0.007 0.000 0.268 1104 L C -1.356 175.468 176.870 -0.076 0.000 0.986 1104 L CA -0.798 53.981 54.840 -0.100 0.000 0.820 1104 L CB 2.240 44.251 42.059 -0.080 0.000 1.303 1104 L HN 0.202 nan 8.230 nan 0.000 0.411 1105 V N 1.416 121.259 119.914 -0.119 0.000 2.709 1105 V HA 0.983 5.098 4.120 -0.007 0.000 0.308 1105 V C 0.152 176.239 176.094 -0.013 0.000 1.062 1105 V CA -0.270 62.011 62.300 -0.033 0.000 0.901 1105 V CB 1.744 33.553 31.823 -0.023 0.000 1.003 1105 V HN 0.997 nan 8.190 nan 0.000 0.425 1106 G N 2.489 111.340 108.800 0.084 0.000 2.341 1106 G HA2 0.550 4.506 3.960 -0.007 0.000 0.299 1106 G HA3 0.550 4.506 3.960 -0.007 0.000 0.299 1106 G C -1.947 173.060 174.900 0.178 0.000 1.274 1106 G CA -0.372 44.827 45.100 0.165 0.000 0.853 1106 G HN 0.610 nan 8.290 nan 0.000 0.493 1107 V N -0.169 119.866 119.914 0.202 0.000 2.628 1107 V HA 0.778 4.894 4.120 -0.007 0.000 0.306 1107 V C 1.009 177.156 176.094 0.088 0.000 1.045 1107 V CA 0.612 62.990 62.300 0.130 0.000 0.905 1107 V CB 0.457 32.350 31.823 0.115 0.000 0.997 1107 V HN 1.436 nan 8.190 nan 0.000 0.436 1108 H N 1.230 120.335 119.070 0.058 0.000 2.772 1108 H HA 0.120 4.672 4.556 -0.007 0.000 0.222 1108 H C 1.334 176.680 175.328 0.029 0.000 1.135 1108 H CA 0.941 57.013 56.048 0.039 0.000 1.513 1108 H CB -0.710 29.071 29.762 0.031 0.000 1.377 1108 H HN 0.640 nan 8.280 nan 0.000 0.524 1109 D N 1.108 121.523 120.400 0.025 0.000 2.178 1109 D HA -0.070 4.566 4.640 -0.007 0.000 0.201 1109 D C -0.160 176.150 176.300 0.017 0.000 0.980 1109 D CA 1.094 55.105 54.000 0.019 0.000 0.842 1109 D CB -0.154 40.656 40.800 0.017 0.000 0.948 1109 D HN 0.657 nan 8.370 nan 0.000 0.472 1110 D N 0.306 120.718 120.400 0.020 0.000 2.478 1110 D HA 0.347 4.983 4.640 -0.007 0.000 0.269 1110 D C 0.249 176.554 176.300 0.008 0.000 1.232 1110 D CA -0.396 53.611 54.000 0.012 0.000 1.059 1110 D CB 1.841 42.649 40.800 0.013 0.000 1.104 1110 D HN -0.212 nan 8.370 nan 0.000 0.566 1111 V N 0.138 120.047 119.914 -0.009 0.000 2.971 1111 V HA 0.217 4.333 4.120 -0.007 0.000 0.309 1111 V C -0.338 175.714 176.094 -0.070 0.000 1.130 1111 V CA -0.938 61.345 62.300 -0.027 0.000 0.964 1111 V CB 2.375 34.184 31.823 -0.023 0.000 1.029 1111 V HN 0.253 nan 8.190 nan 0.000 0.427 1112 V N 2.721 122.563 119.914 -0.121 0.000 2.318 1112 V HA 0.441 4.557 4.120 -0.007 0.000 0.271 1112 V C 0.273 176.233 176.094 -0.223 0.000 1.030 1112 V CA 0.004 62.172 62.300 -0.220 0.000 0.844 1112 V CB 1.255 32.835 31.823 -0.405 0.000 1.015 1112 V HN 0.939 nan 8.190 nan 0.000 0.460 1113 S N 6.075 121.677 115.700 -0.164 0.000 2.608 1113 S HA 0.709 5.175 4.470 -0.007 0.000 0.291 1113 S C -0.281 174.235 174.600 -0.140 0.000 1.146 1113 S CA -0.675 57.443 58.200 -0.138 0.000 1.043 1113 S CB 1.498 64.664 63.200 -0.056 0.000 1.037 1113 S HN 0.651 nan 8.310 nan 0.000 0.520 1114 M N 2.511 122.033 119.600 -0.131 0.000 2.022 1114 M HA 0.323 4.799 4.480 -0.007 0.000 0.298 1114 M C -0.922 175.464 176.300 0.143 0.000 0.909 1114 M CA -0.173 55.101 55.300 -0.044 0.000 0.914 1114 M CB 1.398 33.850 32.600 -0.245 0.000 1.486 1114 M HN 0.566 nan 8.290 nan 0.000 0.415 1115 E N 3.395 123.681 120.200 0.143 0.000 2.216 1115 E HA 0.626 4.972 4.350 -0.007 0.000 0.279 1115 E C -1.440 175.250 176.600 0.150 0.000 0.997 1115 E CA -0.506 55.937 56.400 0.073 0.000 0.817 1115 E CB 1.417 31.241 29.700 0.206 0.000 1.096 1115 E HN 0.558 nan 8.360 nan 0.000 0.393 1116 Y N -1.388 118.745 120.300 -0.279 0.000 2.741 1116 Y HA 0.323 4.869 4.550 -0.007 0.000 0.339 1116 Y C -1.497 174.244 175.900 -0.265 0.000 1.226 1116 Y CA -1.523 56.495 58.100 -0.136 0.000 1.072 1116 Y CB 0.881 39.354 38.460 0.023 0.000 1.331 1116 Y HN 0.185 nan 8.280 nan 0.000 0.453 1117 D N 2.167 122.651 120.400 0.141 0.000 2.249 1117 D HA 0.372 5.008 4.640 -0.007 0.000 0.246 1117 D C -1.284 175.157 176.300 0.235 0.000 1.114 1117 D CA -0.101 53.980 54.000 0.136 0.000 0.854 1117 D CB 2.519 43.441 40.800 0.204 0.000 1.132 1117 D HN 0.548 nan 8.370 nan 0.000 0.461 1118 L N 1.852 123.179 121.223 0.173 0.000 2.313 1118 L HA 0.584 4.920 4.340 -0.007 0.000 0.283 1118 L C -1.055 175.978 176.870 0.272 0.000 1.013 1118 L CA -0.664 54.341 54.840 0.276 0.000 0.816 1118 L CB 1.565 43.785 42.059 0.267 0.000 1.236 1118 L HN 0.393 nan 8.230 nan 0.000 0.419 1119 A N 5.405 128.389 122.820 0.274 0.000 2.409 1119 A HA 0.601 4.917 4.320 -0.007 0.000 0.300 1119 A C -1.463 176.236 177.584 0.192 0.000 1.273 1119 A CA -0.450 51.724 52.037 0.229 0.000 0.774 1119 A CB 0.098 19.252 19.000 0.256 0.000 1.144 1119 A HN 0.722 nan 8.150 nan 0.000 0.472 1120 Y N -0.773 119.556 120.300 0.049 0.000 2.487 1120 Y HA 0.860 5.406 4.550 -0.007 0.000 0.337 1120 Y C -0.072 175.737 175.900 -0.152 0.000 1.076 1120 Y CA -0.874 57.245 58.100 0.032 0.000 1.115 1120 Y CB 1.197 39.781 38.460 0.207 0.000 1.235 1120 Y HN 0.582 nan 8.280 nan 0.000 0.468 1121 K N 2.188 122.534 120.400 -0.090 0.000 2.307 1121 K HA 0.872 5.188 4.320 -0.007 0.000 0.263 1121 K C -1.536 175.124 176.600 0.101 0.000 0.973 1121 K CA -0.144 56.017 56.287 -0.210 0.000 0.846 1121 K CB 0.763 33.081 32.500 -0.303 0.000 1.100 1121 K HN 1.670 nan 8.250 nan 0.000 0.438 1122 L N 1.413 122.690 121.223 0.090 0.000 2.427 1122 L HA 0.845 5.181 4.340 -0.007 0.000 0.264 1122 L C 1.146 178.071 176.870 0.091 0.000 0.989 1122 L CA 0.289 55.230 54.840 0.170 0.000 0.865 1122 L CB 0.158 42.371 42.059 0.256 0.000 1.209 1122 L HN 2.177 nan 8.230 nan 0.000 0.430 1123 G N 1.291 110.136 108.800 0.076 0.000 2.595 1123 G HA2 -0.064 3.892 3.960 -0.007 0.000 0.297 1123 G HA3 -0.064 3.892 3.960 -0.007 0.000 0.297 1123 G C 0.597 175.523 174.900 0.043 0.000 1.181 1123 G CA 1.341 46.473 45.100 0.054 0.000 0.963 1123 G HN 2.191 nan 8.290 nan 0.000 0.541 1124 D N -0.375 120.050 120.400 0.041 0.000 2.440 1124 D HA 0.752 5.388 4.640 -0.007 0.000 0.216 1124 D C 1.016 177.340 176.300 0.041 0.000 1.150 1124 D CA 1.268 55.292 54.000 0.039 0.000 0.832 1124 D CB -0.025 40.794 40.800 0.031 0.000 0.992 1124 D HN 1.885 nan 8.370 nan 0.000 0.502 1125 L N 0.620 121.864 121.223 0.035 0.000 2.296 1125 L HA 0.770 5.105 4.340 -0.007 0.000 0.286 1125 L C -0.031 176.833 176.870 -0.010 0.000 1.023 1125 L CA -0.945 53.905 54.840 0.017 0.000 0.812 1125 L CB 1.103 43.167 42.059 0.008 0.000 1.223 1125 L HN 0.459 nan 8.230 nan 0.000 0.421 1126 H N 4.898 123.904 119.070 -0.107 0.000 2.336 1126 H HA 0.445 4.997 4.556 -0.007 0.000 0.230 1126 H C -2.560 172.652 175.328 -0.193 0.000 1.426 1126 H CA -2.098 53.863 56.048 -0.144 0.000 1.359 1126 H CB 0.969 30.689 29.762 -0.071 0.000 1.555 1126 H HN 0.681 nan 8.280 nan 0.000 0.512 1127 P HA 0.142 nan 4.420 nan 0.000 0.275 1127 P C -0.333 176.918 177.300 -0.083 0.000 1.227 1127 P CA -0.265 62.733 63.100 -0.171 0.000 0.781 1127 P CB 1.513 33.037 31.700 -0.294 0.000 0.906 1128 N N 0.667 119.384 118.700 0.029 0.000 2.354 1128 N HA 0.423 5.159 4.740 -0.007 0.000 0.287 1128 N C -0.637 174.934 175.510 0.102 0.000 1.016 1128 N CA -0.099 53.004 53.050 0.089 0.000 0.871 1128 N CB 2.335 40.871 38.487 0.082 0.000 1.299 1128 N HN 0.451 nan 8.380 nan 0.000 0.482 1129 T N -0.011 114.626 114.554 0.139 0.000 2.853 1129 T HA 0.206 4.552 4.350 -0.007 0.000 0.311 1129 T C -1.649 173.129 174.700 0.131 0.000 1.307 1129 T CA -0.537 61.645 62.100 0.137 0.000 1.019 1129 T CB 1.048 70.006 68.868 0.150 0.000 1.264 1129 T HN 0.549 nan 8.240 nan 0.000 0.497 1130 H N 1.402 120.486 119.070 0.022 0.000 2.562 1130 H HA 0.710 5.262 4.556 -0.007 0.000 0.314 1130 H C -0.519 174.754 175.328 -0.091 0.000 1.079 1130 H CA -0.034 55.994 56.048 -0.033 0.000 1.349 1130 H CB 0.716 30.466 29.762 -0.020 0.000 1.432 1130 H HN 0.437 nan 8.280 nan 0.000 0.479 1131 V N 6.348 125.878 119.914 -0.639 0.000 2.994 1131 V HA 0.406 4.522 4.120 -0.007 0.000 0.318 1131 V C -0.069 175.651 176.094 -0.622 0.000 1.085 1131 V CA -0.865 61.112 62.300 -0.538 0.000 0.998 1131 V CB 1.982 33.446 31.823 -0.599 0.000 1.063 1131 V HN 0.717 nan 8.190 nan 0.000 0.447 1132 I N 1.363 121.792 120.570 -0.234 0.000 2.548 1132 I HA 0.405 4.571 4.170 -0.007 0.000 0.287 1132 I C -0.704 175.421 176.117 0.013 0.000 1.103 1132 I CA -0.123 61.130 61.300 -0.080 0.000 1.049 1132 I CB 2.253 40.285 38.000 0.053 0.000 1.232 1132 I HN 0.507 nan 8.210 nan 0.000 0.429 1133 S N 4.363 120.069 115.700 0.010 0.000 2.498 1133 S HA 0.390 4.856 4.470 -0.007 0.000 0.317 1133 S C -0.945 173.559 174.600 -0.160 0.000 1.090 1133 S CA -0.789 57.382 58.200 -0.050 0.000 1.089 1133 S CB 1.370 64.556 63.200 -0.023 0.000 0.997 1133 S HN 0.414 nan 8.310 nan 0.000 0.470 1134 D N 2.675 122.990 120.400 -0.141 0.000 2.274 1134 D HA 0.302 4.938 4.640 -0.007 0.000 0.239 1134 D C -0.098 176.091 176.300 -0.185 0.000 1.104 1134 D CA -0.181 53.738 54.000 -0.136 0.000 0.840 1134 D CB 1.163 41.932 40.800 -0.052 0.000 1.100 1134 D HN 0.413 nan 8.370 nan 0.000 0.477 1135 I N 2.093 122.507 120.570 -0.260 0.000 2.396 1135 I HA 0.076 4.242 4.170 -0.007 0.000 0.289 1135 I C 1.175 177.219 176.117 -0.122 0.000 1.056 1135 I CA -0.251 60.865 61.300 -0.307 0.000 1.365 1135 I CB 0.643 38.309 38.000 -0.557 0.000 1.407 1135 I HN 0.295 nan 8.210 nan 0.000 0.509 1136 Q N 5.686 125.456 119.800 -0.050 0.000 2.323 1136 Q HA 0.177 4.513 4.340 -0.007 0.000 0.257 1136 Q C -0.001 176.031 176.000 0.053 0.000 1.022 1136 Q CA -0.547 55.262 55.803 0.009 0.000 0.919 1136 Q CB -0.000 28.749 28.738 0.019 0.000 1.220 1136 Q HN 0.735 nan 8.270 nan 0.000 0.427 1137 D N 1.045 121.481 120.400 0.061 0.000 3.437 1137 D HA -0.157 4.479 4.640 -0.007 0.000 0.243 1137 D C -0.868 175.513 176.300 0.135 0.000 1.104 1137 D CA 0.560 54.609 54.000 0.081 0.000 1.009 1137 D CB -1.244 39.584 40.800 0.046 0.000 0.937 1137 D HN 0.734 nan 8.370 nan 0.000 0.417 1138 F N 1.495 121.455 119.950 0.016 0.000 2.472 1138 F HA 0.384 4.907 4.527 -0.007 0.000 0.364 1138 F C -0.122 175.707 175.800 0.048 0.000 1.090 1138 F CA -0.049 57.988 58.000 0.060 0.000 1.188 1138 F CB 0.735 39.738 39.000 0.005 0.000 1.105 1138 F HN -0.012 nan 8.300 nan 0.000 0.536 1139 V N 6.838 126.440 119.914 -0.521 0.000 2.808 1139 V HA 0.486 4.602 4.120 -0.007 0.000 0.308 1139 V C -0.834 174.906 176.094 -0.590 0.000 1.099 1139 V CA -0.870 61.177 62.300 -0.421 0.000 0.920 1139 V CB 1.855 33.552 31.823 -0.210 0.000 1.014 1139 V HN 0.726 nan 8.190 nan 0.000 0.425 1140 V N 0.982 120.584 119.914 -0.520 0.000 2.715 1140 V HA 0.771 4.887 4.120 -0.007 0.000 0.310 1140 V C -0.592 175.183 176.094 -0.531 0.000 1.054 1140 V CA -0.615 61.316 62.300 -0.615 0.000 0.928 1140 V CB 2.033 33.380 31.823 -0.794 0.000 1.007 1140 V HN 0.923 nan 8.190 nan 0.000 0.437 1141 E N 3.974 123.849 120.200 -0.542 0.000 2.145 1141 E HA 0.610 4.956 4.350 -0.007 0.000 0.262 1141 E C -1.183 175.174 176.600 -0.406 0.000 0.883 1141 E CA -0.647 55.525 56.400 -0.380 0.000 0.748 1141 E CB 1.847 31.387 29.700 -0.267 0.000 1.140 1141 E HN 0.753 nan 8.360 nan 0.000 0.417 1142 L N -0.526 120.511 121.223 -0.309 0.000 2.319 1142 L HA 0.762 5.098 4.340 -0.007 0.000 0.267 1142 L C -0.314 176.556 176.870 -0.001 0.000 1.011 1142 L CA -0.752 53.986 54.840 -0.170 0.000 0.818 1142 L CB 1.896 43.854 42.059 -0.168 0.000 1.316 1142 L HN 0.112 nan 8.230 nan 0.000 0.432 1143 S N 1.615 117.351 115.700 0.061 0.000 2.561 1143 S HA 0.788 5.254 4.470 -0.007 0.000 0.303 1143 S C -0.278 174.353 174.600 0.051 0.000 1.110 1143 S CA -0.577 57.676 58.200 0.089 0.000 1.034 1143 S CB 1.139 64.422 63.200 0.138 0.000 1.010 1143 S HN 0.601 nan 8.310 nan 0.000 0.482 1144 L N 1.931 123.161 121.223 0.011 0.000 2.578 1144 L HA 0.719 5.055 4.340 -0.007 0.000 0.259 1144 L C 0.003 176.868 176.870 -0.008 0.000 1.082 1144 L CA -0.641 54.209 54.840 0.017 0.000 0.843 1144 L CB 0.813 42.883 42.059 0.019 0.000 1.535 1144 L HN 0.643 nan 8.230 nan 0.000 0.510 1145 E N -0.219 119.981 120.200 0.000 0.000 3.397 1145 E HA 0.203 4.549 4.350 -0.007 0.000 0.380 1145 E C -1.997 174.604 176.600 0.002 0.000 0.989 1145 E CA -0.251 56.145 56.400 -0.006 0.000 0.783 1145 E CB 1.414 31.115 29.700 0.002 0.000 1.334 1145 E HN 0.192 nan 8.360 nan 0.000 0.457 1146 V N 2.802 122.713 119.914 -0.005 0.000 2.407 1146 V HA 0.635 4.751 4.120 -0.007 0.000 0.278 1146 V C 1.041 177.132 176.094 -0.006 0.000 1.037 1146 V CA 0.297 62.595 62.300 -0.003 0.000 0.900 1146 V CB 0.918 32.736 31.823 -0.008 0.000 0.983 1146 V HN 0.831 nan 8.190 nan 0.000 0.459 1147 S N 3.324 119.022 115.700 -0.002 0.000 2.617 1147 S HA 0.510 4.976 4.470 -0.007 0.000 0.259 1147 S C 1.471 176.066 174.600 -0.009 0.000 1.301 1147 S CA 0.284 58.482 58.200 -0.003 0.000 0.984 1147 S CB 0.212 63.412 63.200 -0.000 0.000 0.954 1147 S HN 1.033 nan 8.310 nan 0.000 0.572 1148 E N -0.385 119.810 120.200 -0.009 0.000 2.204 1148 E HA 0.065 4.411 4.350 -0.007 0.000 0.195 1148 E C 1.830 178.421 176.600 -0.014 0.000 0.990 1148 E CA 1.970 58.362 56.400 -0.013 0.000 0.821 1148 E CB -1.516 28.177 29.700 -0.011 0.000 0.750 1148 E HN 0.979 nan 8.360 nan 0.000 0.477 1149 E N -0.879 119.315 120.200 -0.010 0.000 2.371 1149 E HA 0.368 4.714 4.350 -0.007 0.000 0.194 1149 E C 1.834 178.428 176.600 -0.011 0.000 1.012 1149 E CA 1.099 57.493 56.400 -0.010 0.000 0.860 1149 E CB -0.378 29.318 29.700 -0.007 0.000 0.811 1149 E HN 1.568 nan 8.360 nan 0.000 0.502 1150 G N 0.669 109.463 108.800 -0.010 0.000 2.131 1150 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.201 1150 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.201 1150 G C -0.055 174.844 174.900 -0.002 0.000 1.000 1150 G CA -0.033 45.062 45.100 -0.009 0.000 0.680 1150 G HN 0.340 nan 8.290 nan 0.000 0.514 1151 N N 0.954 119.654 118.700 0.001 0.000 2.555 1151 N HA 0.251 4.987 4.740 -0.007 0.000 0.244 1151 N C 0.568 176.085 175.510 0.011 0.000 1.114 1151 N CA -0.056 52.998 53.050 0.007 0.000 0.963 1151 N CB 0.835 39.325 38.487 0.006 0.000 1.276 1151 N HN 0.576 nan 8.380 nan 0.000 0.510 1152 M N 2.329 121.938 119.600 0.016 0.000 2.268 1152 M HA 0.030 4.506 4.480 -0.007 0.000 0.349 1152 M C -0.039 176.281 176.300 0.033 0.000 1.485 1152 M CA 0.293 55.608 55.300 0.024 0.000 1.094 1152 M CB 0.173 32.791 32.600 0.030 0.000 1.843 1152 M HN 0.436 nan 8.290 nan 0.000 0.460 1153 T N 3.154 117.729 114.554 0.034 0.000 2.906 1153 T HA 0.501 4.847 4.350 -0.007 0.000 0.295 1153 T C -0.935 173.797 174.700 0.054 0.000 1.061 1153 T CA -1.103 61.022 62.100 0.042 0.000 1.000 1153 T CB 1.564 70.452 68.868 0.032 0.000 1.103 1153 T HN 0.624 nan 8.240 nan 0.000 0.486 1154 L N 2.808 124.071 121.223 0.068 0.000 2.313 1154 L HA 0.490 4.826 4.340 -0.007 0.000 0.282 1154 L C 1.031 177.945 176.870 0.073 0.000 1.092 1154 L CA 0.686 55.579 54.840 0.088 0.000 0.831 1154 L CB 0.789 42.914 42.059 0.110 0.000 1.159 1154 L HN 1.027 nan 8.230 nan 0.000 0.442 1155 T N 1.176 115.774 114.554 0.073 0.000 3.000 1155 T HA 0.185 4.531 4.350 -0.007 0.000 0.248 1155 T C 0.318 175.063 174.700 0.075 0.000 1.034 1155 T CA 0.469 62.607 62.100 0.064 0.000 1.060 1155 T CB 0.132 69.031 68.868 0.052 0.000 0.983 1155 T HN 0.537 nan 8.240 nan 0.000 0.482 1156 S N 0.137 115.894 115.700 0.095 0.000 2.541 1156 S HA 0.732 5.198 4.470 -0.007 0.000 0.271 1156 S C -2.286 172.401 174.600 0.146 0.000 1.133 1156 S CA -0.730 57.527 58.200 0.094 0.000 0.876 1156 S CB 1.554 64.791 63.200 0.062 0.000 1.105 1156 S HN 0.253 nan 8.310 nan 0.000 0.470 1157 F N 2.560 122.478 119.950 -0.053 0.000 2.767 1157 F HA 0.485 5.009 4.527 -0.007 0.000 0.341 1157 F C -1.549 174.194 175.800 -0.096 0.000 1.192 1157 F CA -0.209 57.732 58.000 -0.099 0.000 1.127 1157 F CB 1.114 40.057 39.000 -0.096 0.000 1.388 1157 F HN 0.574 nan 8.300 nan 0.000 0.574 1158 E N 4.938 124.939 120.200 -0.333 0.000 2.321 1158 E HA 0.312 4.658 4.350 -0.007 0.000 0.281 1158 E C -1.359 175.022 176.600 -0.365 0.000 0.910 1158 E CA -0.768 55.517 56.400 -0.191 0.000 0.770 1158 E CB 2.838 32.455 29.700 -0.138 0.000 1.225 1158 E HN 0.323 nan 8.360 nan 0.000 0.417 1159 V N 2.923 122.693 119.914 -0.240 0.000 2.415 1159 V HA 0.146 4.262 4.120 -0.007 0.000 0.267 1159 V C 1.006 176.889 176.094 -0.352 0.000 1.042 1159 V CA -0.138 61.966 62.300 -0.326 0.000 1.000 1159 V CB 0.242 31.983 31.823 -0.137 0.000 1.015 1159 V HN 0.452 nan 8.190 nan 0.000 0.478 1160 R N 3.941 124.210 120.500 -0.385 0.000 2.623 1160 R HA 0.072 4.408 4.340 -0.007 0.000 0.271 1160 R C 0.487 176.568 176.300 -0.364 0.000 1.043 1160 R CA -0.195 55.717 56.100 -0.313 0.000 1.083 1160 R CB 0.374 30.519 30.300 -0.259 0.000 0.974 1160 R HN 0.811 nan 8.270 nan 0.000 0.436 1161 Q N 3.015 122.618 119.800 -0.327 0.000 2.304 1161 Q HA -0.077 4.259 4.340 -0.007 0.000 0.315 1161 Q C -0.882 174.963 176.000 -0.259 0.000 1.075 1161 Q CA 0.100 55.669 55.803 -0.390 0.000 0.988 1161 Q CB 0.376 28.980 28.738 -0.224 0.000 1.146 1161 Q HN 0.347 nan 8.270 nan 0.000 0.383 1162 F N 2.347 122.282 119.950 -0.026 0.000 2.572 1162 F HA 0.035 4.557 4.527 -0.007 0.000 0.370 1162 F C 1.265 177.059 175.800 -0.010 0.000 1.103 1162 F CA 0.163 58.159 58.000 -0.007 0.000 1.286 1162 F CB -0.114 38.911 39.000 0.041 0.000 1.105 1162 F HN 0.744 nan 8.300 nan 0.000 0.583 1163 A N 2.467 125.398 122.820 0.184 0.000 1.851 1163 A HA -0.129 4.187 4.320 -0.007 0.000 0.216 1163 A C 1.047 178.688 177.584 0.094 0.000 1.195 1163 A CA 1.797 53.889 52.037 0.090 0.000 0.622 1163 A CB -0.341 18.695 19.000 0.060 0.000 0.831 1163 A HN 0.724 nan 8.150 nan 0.000 0.444 1164 N N -2.689 116.073 118.700 0.105 0.000 2.591 1164 N HA 0.469 5.205 4.740 -0.007 0.000 0.263 1164 N C -2.208 173.340 175.510 0.064 0.000 1.308 1164 N CA -0.250 52.846 53.050 0.078 0.000 0.837 1164 N CB 2.187 40.699 38.487 0.041 0.000 1.548 1164 N HN -0.011 nan 8.380 nan 0.000 0.493 1165 V N 1.828 121.775 119.914 0.056 0.000 2.462 1165 V HA 0.310 4.426 4.120 -0.007 0.000 0.288 1165 V C -0.258 175.834 176.094 -0.004 0.000 1.020 1165 V CA -0.802 61.509 62.300 0.018 0.000 0.857 1165 V CB 1.504 33.401 31.823 0.122 0.000 1.013 1165 V HN 0.400 nan 8.190 nan 0.000 0.431 1166 V N 5.078 124.951 119.914 -0.067 0.000 2.408 1166 V HA 0.311 4.427 4.120 -0.007 0.000 0.267 1166 V C 0.256 176.219 176.094 -0.219 0.000 1.047 1166 V CA -0.397 61.821 62.300 -0.136 0.000 0.937 1166 V CB 0.754 32.465 31.823 -0.187 0.000 0.999 1166 V HN 0.810 nan 8.190 nan 0.000 0.472 1167 N N 4.198 122.831 118.700 -0.112 0.000 2.457 1167 N HA 0.298 5.034 4.740 -0.007 0.000 0.250 1167 N C -0.574 174.969 175.510 0.054 0.000 0.982 1167 N CA -0.467 52.575 53.050 -0.015 0.000 0.941 1167 N CB 0.950 39.474 38.487 0.061 0.000 1.120 1167 N HN 0.593 nan 8.380 nan 0.000 0.505 1168 H N 2.649 121.816 119.070 0.162 0.000 2.690 1168 H HA 0.333 4.884 4.556 -0.007 0.000 0.289 1168 H C 0.204 175.592 175.328 0.101 0.000 1.089 1168 H CA -0.217 55.900 56.048 0.115 0.000 1.299 1168 H CB 0.939 30.724 29.762 0.039 0.000 1.405 1168 H HN 0.414 nan 8.280 nan 0.000 0.463 1169 I N 2.915 123.646 120.570 0.269 0.000 2.442 1169 I HA 0.169 4.335 4.170 -0.007 0.000 0.279 1169 I C 1.184 177.367 176.117 0.111 0.000 1.081 1169 I CA -0.690 60.723 61.300 0.188 0.000 1.197 1169 I CB 0.877 39.039 38.000 0.270 0.000 1.394 1169 I HN 0.531 nan 8.210 nan 0.000 0.488 1170 G N 2.886 111.735 108.800 0.082 0.000 2.368 1170 G HA2 0.288 4.244 3.960 -0.007 0.000 0.233 1170 G HA3 0.288 4.244 3.960 -0.007 0.000 0.233 1170 G C 1.057 175.994 174.900 0.062 0.000 1.267 1170 G CA 0.687 45.816 45.100 0.048 0.000 0.873 1170 G HN 1.012 nan 8.290 nan 0.000 0.539 1171 G N 0.438 109.259 108.800 0.035 0.000 2.234 1171 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.235 1171 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.235 1171 G C 0.285 175.214 174.900 0.047 0.000 0.997 1171 G CA 0.394 45.525 45.100 0.051 0.000 0.623 1171 G HN 0.839 nan 8.290 nan 0.000 0.514 1172 L N 1.261 122.500 121.223 0.027 0.000 2.346 1172 L HA 0.716 5.052 4.340 -0.007 0.000 0.274 1172 L C 0.547 177.330 176.870 -0.145 0.000 1.007 1172 L CA -0.686 54.155 54.840 0.001 0.000 0.818 1172 L CB 2.053 44.168 42.059 0.093 0.000 1.284 1172 L HN 0.201 nan 8.230 nan 0.000 0.424 1173 S N 1.780 117.398 115.700 -0.137 0.000 2.610 1173 S HA 0.272 4.738 4.470 -0.007 0.000 0.273 1173 S C 0.958 175.334 174.600 -0.373 0.000 1.274 1173 S CA -0.504 57.569 58.200 -0.211 0.000 1.023 1173 S CB 0.906 64.046 63.200 -0.100 0.000 0.962 1173 S HN 0.634 nan 8.310 nan 0.000 0.523 1174 I N 3.784 124.081 120.570 -0.454 0.000 3.083 1174 I HA -0.010 4.156 4.170 -0.007 0.000 0.273 1174 I C 0.926 177.017 176.117 -0.042 0.000 1.297 1174 I CA 0.978 61.997 61.300 -0.468 0.000 1.452 1174 I CB 0.003 37.841 38.000 -0.269 0.000 1.078 1174 I HN 0.675 nan 8.210 nan 0.000 0.484 1175 L N -0.527 120.671 121.223 -0.042 0.000 2.585 1175 L HA 0.146 4.482 4.340 -0.007 0.000 0.226 1175 L C 0.358 177.255 176.870 0.045 0.000 1.113 1175 L CA -0.080 54.772 54.840 0.019 0.000 0.876 1175 L CB -0.239 41.818 42.059 -0.003 0.000 1.072 1175 L HN 0.064 nan 8.230 nan 0.000 0.468 1176 D N 1.038 121.472 120.400 0.057 0.000 2.390 1176 D HA 0.071 4.707 4.640 -0.007 0.000 0.249 1176 D C -1.527 174.830 176.300 0.094 0.000 1.144 1176 D CA -1.210 52.834 54.000 0.072 0.000 0.880 1176 D CB 2.007 42.853 40.800 0.076 0.000 1.182 1176 D HN -0.093 nan 8.370 nan 0.000 0.451 1177 P HA -0.087 nan 4.420 nan 0.000 0.216 1177 P C 1.622 178.905 177.300 -0.029 0.000 1.150 1177 P CA 0.757 63.864 63.100 0.013 0.000 0.837 1177 P CB 0.379 32.082 31.700 0.005 0.000 0.786 1178 I N -1.862 118.693 120.570 -0.024 0.000 2.163 1178 I HA -0.278 3.888 4.170 -0.007 0.000 0.243 1178 I C 2.238 178.258 176.117 -0.161 0.000 1.085 1178 I CA 1.521 62.756 61.300 -0.109 0.000 1.347 1178 I CB -0.669 37.303 38.000 -0.047 0.000 1.044 1178 I HN -0.094 nan 8.210 nan 0.000 0.408 1179 F N 1.936 121.785 119.950 -0.169 0.000 2.126 1179 F HA -0.236 4.287 4.527 -0.007 0.000 0.299 1179 F C 2.468 178.178 175.800 -0.150 0.000 1.096 1179 F CA 1.421 59.324 58.000 -0.161 0.000 1.255 1179 F CB -0.447 38.501 39.000 -0.087 0.000 0.997 1179 F HN 0.005 nan 8.300 nan 0.000 0.479 1180 A N -0.166 122.559 122.820 -0.158 0.000 1.940 1180 A HA -0.140 4.176 4.320 -0.007 0.000 0.219 1180 A C 2.276 179.683 177.584 -0.296 0.000 1.176 1180 A CA 2.062 53.961 52.037 -0.230 0.000 0.631 1180 A CB -1.371 17.598 19.000 -0.052 0.000 0.814 1180 A HN 0.303 nan 8.150 nan 0.000 0.446 1181 V N -0.169 119.573 119.914 -0.287 0.000 2.591 1181 V HA -0.157 3.959 4.120 -0.007 0.000 0.249 1181 V C 2.454 178.285 176.094 -0.439 0.000 1.053 1181 V CA 1.568 63.677 62.300 -0.319 0.000 1.068 1181 V CB -0.575 31.045 31.823 -0.339 0.000 0.689 1181 V HN 0.542 nan 8.190 nan 0.000 0.462 1182 L N -0.539 120.358 121.223 -0.544 0.000 2.068 1182 L HA -0.069 4.267 4.340 -0.007 0.000 0.204 1182 L C 2.688 179.321 176.870 -0.396 0.000 1.076 1182 L CA 1.528 56.055 54.840 -0.521 0.000 0.753 1182 L CB -0.742 40.980 42.059 -0.563 0.000 0.910 1182 L HN 0.339 nan 8.230 nan 0.000 0.439 1183 S N 0.011 115.371 115.700 -0.567 0.000 2.374 1183 S HA -0.226 4.240 4.470 -0.007 0.000 0.227 1183 S C 1.571 176.006 174.600 -0.276 0.000 1.037 1183 S CA 1.873 59.768 58.200 -0.508 0.000 1.024 1183 S CB -0.203 62.453 63.200 -0.907 0.000 0.861 1183 S HN 0.378 nan 8.310 nan 0.000 0.456 1184 D N 0.448 120.694 120.400 -0.258 0.000 2.097 1184 D HA -0.043 4.593 4.640 -0.007 0.000 0.197 1184 D C 2.084 178.317 176.300 -0.112 0.000 0.984 1184 D CA 1.156 55.068 54.000 -0.148 0.000 0.826 1184 D CB -0.600 40.125 40.800 -0.125 0.000 0.973 1184 D HN 0.290 nan 8.370 nan 0.000 0.460 1185 V N 0.971 120.814 119.914 -0.118 0.000 2.343 1185 V HA -0.213 3.903 4.120 -0.007 0.000 0.247 1185 V C 2.580 178.596 176.094 -0.130 0.000 1.051 1185 V CA 1.134 63.395 62.300 -0.065 0.000 1.036 1185 V CB -0.477 31.366 31.823 0.032 0.000 0.654 1185 V HN 0.218 nan 8.190 nan 0.000 0.451 1186 L N -0.327 120.791 121.223 -0.175 0.000 2.017 1186 L HA -0.180 4.156 4.340 -0.007 0.000 0.208 1186 L C 2.645 179.238 176.870 -0.461 0.000 1.073 1186 L CA 2.083 56.721 54.840 -0.336 0.000 0.745 1186 L CB -1.132 40.852 42.059 -0.125 0.000 0.894 1186 L HN 0.333 nan 8.230 nan 0.000 0.432 1187 T N -0.058 114.436 114.554 -0.099 0.000 2.788 1187 T HA -0.147 4.198 4.350 -0.007 0.000 0.268 1187 T C 1.942 176.661 174.700 0.031 0.000 1.044 1187 T CA 1.251 63.415 62.100 0.108 0.000 1.139 1187 T CB -0.210 68.720 68.868 0.104 0.000 0.867 1187 T HN 0.446 nan 8.240 nan 0.000 0.454 1188 A N 0.767 123.550 122.820 -0.062 0.000 2.015 1188 A HA 0.093 4.409 4.320 -0.007 0.000 0.219 1188 A C 2.221 179.742 177.584 -0.105 0.000 1.163 1188 A CA 0.815 52.820 52.037 -0.053 0.000 0.646 1188 A CB -0.614 18.357 19.000 -0.048 0.000 0.806 1188 A HN 0.528 nan 8.150 nan 0.000 0.448 1189 I N -1.663 118.757 120.570 -0.250 0.000 2.286 1189 I HA -0.170 3.996 4.170 -0.007 0.000 0.245 1189 I C 2.021 177.968 176.117 -0.284 0.000 1.104 1189 I CA 1.001 62.074 61.300 -0.378 0.000 1.397 1189 I CB -0.292 37.340 38.000 -0.614 0.000 1.072 1189 I HN 0.282 nan 8.210 nan 0.000 0.417 1190 F N 0.813 120.761 119.950 -0.002 0.000 2.128 1190 F HA -0.145 4.378 4.527 -0.007 0.000 0.295 1190 F C 2.678 178.582 175.800 0.174 0.000 1.100 1190 F CA 0.898 58.982 58.000 0.140 0.000 1.260 1190 F CB -1.043 38.099 39.000 0.236 0.000 1.009 1190 F HN 0.039 nan 8.300 nan 0.000 0.476 1191 Q N 0.294 120.250 119.800 0.261 0.000 2.226 1191 Q HA -0.098 4.238 4.340 -0.007 0.000 0.204 1191 Q C 1.788 177.744 176.000 -0.074 0.000 0.975 1191 Q CA 1.726 57.530 55.803 0.001 0.000 0.866 1191 Q CB -0.916 27.830 28.738 0.013 0.000 0.915 1191 Q HN 0.687 nan 8.270 nan 0.000 0.440 1192 D N -0.543 119.837 120.400 -0.034 0.000 3.032 1192 D HA 0.011 4.647 4.640 -0.007 0.000 0.280 1192 D C 1.909 178.183 176.300 -0.043 0.000 1.381 1192 D CA 0.860 54.829 54.000 -0.051 0.000 1.068 1192 D CB -0.730 40.040 40.800 -0.049 0.000 1.148 1192 D HN 0.127 nan 8.370 nan 0.000 0.401 1193 T N 0.335 114.842 114.554 -0.079 0.000 2.614 1193 T HA -0.093 4.253 4.350 -0.007 0.000 0.263 1193 T C 2.425 177.110 174.700 -0.026 0.000 1.055 1193 T CA 1.976 64.020 62.100 -0.093 0.000 1.162 1193 T CB -0.368 68.327 68.868 -0.288 0.000 0.863 1193 T HN 0.220 nan 8.240 nan 0.000 0.414 1194 V N 1.495 121.418 119.914 0.015 0.000 2.220 1194 V HA -0.213 3.902 4.120 -0.007 0.000 0.246 1194 V C 2.618 178.822 176.094 0.183 0.000 1.049 1194 V CA 2.118 64.504 62.300 0.145 0.000 1.003 1194 V CB -0.696 31.329 31.823 0.336 0.000 0.634 1194 V HN 0.355 nan 8.190 nan 0.000 0.444 1195 R N 0.273 120.904 120.500 0.218 0.000 2.134 1195 R HA -0.285 4.051 4.340 -0.007 0.000 0.248 1195 R C 2.184 178.525 176.300 0.069 0.000 1.143 1195 R CA 2.218 58.393 56.100 0.125 0.000 0.957 1195 R CB -0.612 29.549 30.300 -0.232 0.000 0.867 1195 R HN 0.526 nan 8.270 nan 0.000 0.441 1196 A N -0.011 122.826 122.820 0.027 0.000 2.019 1196 A HA -0.185 4.131 4.320 -0.007 0.000 0.219 1196 A C 1.921 179.541 177.584 0.060 0.000 1.164 1196 A CA 1.696 53.748 52.037 0.026 0.000 0.644 1196 A CB -0.408 18.595 19.000 0.005 0.000 0.805 1196 A HN 0.556 nan 8.150 nan 0.000 0.449 1197 E N 0.110 120.358 120.200 0.079 0.000 2.051 1197 E HA -0.104 4.242 4.350 -0.007 0.000 0.189 1197 E C 1.937 178.604 176.600 0.112 0.000 0.979 1197 E CA 1.538 57.991 56.400 0.088 0.000 0.803 1197 E CB -0.449 29.304 29.700 0.088 0.000 0.761 1197 E HN 0.595 nan 8.360 nan 0.000 0.451 1198 M N 0.043 119.734 119.600 0.151 0.000 2.106 1198 M HA -0.179 4.297 4.480 -0.007 0.000 0.259 1198 M C 2.217 178.620 176.300 0.172 0.000 1.068 1198 M CA 2.091 57.501 55.300 0.183 0.000 1.100 1198 M CB -0.661 32.108 32.600 0.283 0.000 1.351 1198 M HN 0.115 nan 8.290 nan 0.000 0.404 1199 T N 0.796 115.456 114.554 0.177 0.000 2.720 1199 T HA -0.162 4.184 4.350 -0.007 0.000 0.268 1199 T C 2.299 177.055 174.700 0.093 0.000 1.037 1199 T CA 2.271 64.494 62.100 0.204 0.000 1.144 1199 T CB -0.430 68.533 68.868 0.159 0.000 0.864 1199 T HN 0.596 nan 8.240 nan 0.000 0.444 1200 K N 0.835 121.277 120.400 0.070 0.000 2.211 1200 K HA 0.044 4.360 4.320 -0.007 0.000 0.203 1200 K C 2.359 178.974 176.600 0.025 0.000 1.050 1200 K CA 1.273 57.584 56.287 0.039 0.000 0.945 1200 K CB -1.074 31.456 32.500 0.050 0.000 0.732 1200 K HN 0.375 nan 8.250 nan 0.000 0.451 1201 V N 0.400 120.339 119.914 0.040 0.000 2.500 1201 V HA 0.009 4.124 4.120 -0.007 0.000 0.243 1201 V C 2.416 178.445 176.094 -0.108 0.000 1.039 1201 V CA 0.980 63.314 62.300 0.057 0.000 1.053 1201 V CB -0.116 31.793 31.823 0.144 0.000 0.695 1201 V HN 0.455 nan 8.190 nan 0.000 0.463 1202 L N 0.086 121.180 121.223 -0.216 0.000 2.131 1202 L HA 0.013 4.349 4.340 -0.007 0.000 0.206 1202 L C 2.769 179.308 176.870 -0.553 0.000 1.087 1202 L CA 1.139 55.738 54.840 -0.402 0.000 0.767 1202 L CB -0.774 41.258 42.059 -0.045 0.000 0.917 1202 L HN 0.334 nan 8.230 nan 0.000 0.441 1203 A N 1.213 123.554 122.820 -0.799 0.000 1.859 1203 A HA -0.207 4.109 4.320 -0.007 0.000 0.218 1203 A C -0.018 177.305 177.584 -0.434 0.000 1.209 1203 A CA 2.258 53.671 52.037 -1.040 0.000 0.639 1203 A CB -2.054 16.666 19.000 -0.467 0.000 0.835 1203 A HN 0.257 nan 8.150 nan 0.000 0.450 1204 P HA -0.151 nan 4.420 nan 0.000 0.216 1204 P C 1.704 178.981 177.300 -0.038 0.000 1.150 1204 P CA 1.960 65.015 63.100 -0.074 0.000 0.843 1204 P CB -0.149 31.540 31.700 -0.018 0.000 0.787 1205 A N -1.197 121.594 122.820 -0.049 0.000 1.851 1205 A HA -0.210 4.106 4.320 -0.007 0.000 0.216 1205 A C 2.024 179.562 177.584 -0.076 0.000 1.195 1205 A CA 1.630 53.662 52.037 -0.007 0.000 0.622 1205 A CB -1.831 17.140 19.000 -0.047 0.000 0.831 1205 A HN 0.090 nan 8.150 nan 0.000 0.444 1206 F N -0.005 119.845 119.950 -0.166 0.000 2.171 1206 F HA -0.132 4.391 4.527 -0.007 0.000 0.300 1206 F C 2.335 178.111 175.800 -0.040 0.000 1.090 1206 F CA 1.955 59.911 58.000 -0.074 0.000 1.293 1206 F CB -0.079 38.883 39.000 -0.064 0.000 1.013 1206 F HN 0.187 nan 8.300 nan 0.000 0.486 1207 K N 0.933 121.389 120.400 0.095 0.000 2.057 1207 K HA -0.214 4.102 4.320 -0.007 0.000 0.207 1207 K C 2.507 179.135 176.600 0.046 0.000 1.049 1207 K CA 1.749 58.075 56.287 0.065 0.000 0.931 1207 K CB -0.176 32.337 32.500 0.021 0.000 0.714 1207 K HN 0.199 nan 8.250 nan 0.000 0.440 1208 K N 1.280 121.695 120.400 0.026 0.000 2.026 1208 K HA -0.138 4.178 4.320 -0.007 0.000 0.208 1208 K C 1.877 178.486 176.600 0.015 0.000 1.048 1208 K CA 1.700 57.997 56.287 0.017 0.000 0.929 1208 K CB -0.615 31.892 32.500 0.012 0.000 0.713 1208 K HN 0.217 nan 8.250 nan 0.000 0.439 1209 E N 0.699 120.901 120.200 0.003 0.000 2.047 1209 E HA -0.032 4.314 4.350 -0.007 0.000 0.191 1209 E C 2.150 178.768 176.600 0.030 0.000 0.987 1209 E CA 1.089 57.487 56.400 -0.003 0.000 0.799 1209 E CB -0.317 29.349 29.700 -0.056 0.000 0.752 1209 E HN 0.561 nan 8.360 nan 0.000 0.449 1210 L N 0.640 121.903 121.223 0.068 0.000 2.353 1210 L HA -0.127 4.209 4.340 -0.007 0.000 0.220 1210 L C 1.476 178.379 176.870 0.056 0.000 1.133 1210 L CA 1.030 55.921 54.840 0.085 0.000 0.798 1210 L CB -0.180 41.959 42.059 0.133 0.000 0.922 1210 L HN 0.055 nan 8.230 nan 0.000 0.445 1211 E N -1.154 119.072 120.200 0.044 0.000 2.603 1211 E HA 0.085 4.431 4.350 -0.007 0.000 0.211 1211 E C 1.956 178.568 176.600 0.021 0.000 0.995 1211 E CA -0.002 56.417 56.400 0.032 0.000 0.990 1211 E CB 0.433 30.152 29.700 0.032 0.000 1.036 1211 E HN 0.396 nan 8.360 nan 0.000 0.475 1212 R N 0.913 121.424 120.500 0.018 0.000 2.054 1212 R HA -0.036 4.300 4.340 -0.007 0.000 0.223 1212 R C 1.883 178.189 176.300 0.009 0.000 1.176 1212 R CA 1.581 57.688 56.100 0.011 0.000 0.934 1212 R CB -2.126 28.178 30.300 0.006 0.000 0.828 1212 R HN 0.267 nan 8.270 nan 0.000 0.441 1213 N N 1.790 120.495 118.700 0.009 0.000 2.535 1213 N HA -0.049 4.687 4.740 -0.007 0.000 0.203 1213 N C 0.926 176.441 175.510 0.008 0.000 1.301 1213 N CA 0.641 53.695 53.050 0.007 0.000 0.859 1213 N CB -0.753 37.739 38.487 0.007 0.000 1.055 1213 N HN 0.645 nan 8.380 nan 0.000 0.457 1214 N N 0.843 119.550 118.700 0.011 0.000 2.878 1214 N HA 0.073 4.809 4.740 -0.007 0.000 0.282 1214 N C 0.036 175.551 175.510 0.007 0.000 1.284 1214 N CA -0.023 53.034 53.050 0.011 0.000 1.053 1214 N CB -0.749 37.748 38.487 0.016 0.000 1.382 1214 N HN 0.655 nan 8.380 nan 0.000 0.529 1215 Q N 0.000 119.803 119.800 0.004 0.000 2.315 1215 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 1215 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1215 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 1215 Q HN 0.000 nan 8.270 nan 0.000 0.481