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 3l07_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMILIDGKSL SKDLKERLAT QVQEYKHHTA ITPKLVAIIV GNDPASKTYV DATA SEQUENCE ASKEKACAQV GIDSQVITLP EHTTESELLE LIDQLNNDSS VHAILVQLPL DATA SEQUENCE PAHINKNNVI YSIKPEKDVD GFHPTNVGRL QLRDKKCLES CTPKGIMTML DATA SEQUENCE REYGIKTEGA YAVVVGASNV VGKPVSQLLL NAKATVTTCH RFTTDLKSHT DATA SEQUENCE TKADILIVAV GKPNFITADM VKEGAVVIDV GINHVDGKIV GDVDFAAVKD DATA SEQUENCE KVAAITPVPG GVGPMTITEL LYNTFQCAQE LN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.587 177.584 0.004 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.003 19.000 0.004 0.000 0.831 1 M N 1.425 121.022 119.600 -0.006 0.000 2.252 1 M HA 0.359 4.839 4.480 -0.001 0.000 0.348 1 M C -0.966 175.340 176.300 0.010 0.000 1.334 1 M CA 0.551 55.843 55.300 -0.014 0.000 1.071 1 M CB 0.083 32.657 32.600 -0.043 0.000 1.763 1 M HN 0.327 nan 8.290 nan 0.000 0.452 2 I N 5.407 125.986 120.570 0.014 0.000 2.331 2 I HA 0.189 4.359 4.170 -0.001 0.000 0.292 2 I C -0.523 175.600 176.117 0.011 0.000 0.998 2 I CA -0.504 60.823 61.300 0.044 0.000 1.267 2 I CB 1.350 39.402 38.000 0.087 0.000 1.386 2 I HN 0.556 nan 8.210 nan 0.000 0.476 3 L N 8.107 129.358 121.223 0.047 0.000 2.315 3 L HA 0.367 4.707 4.340 -0.001 0.000 0.283 3 L C -0.158 176.669 176.870 -0.072 0.000 1.089 3 L CA 0.269 55.133 54.840 0.039 0.000 0.833 3 L CB 0.079 42.194 42.059 0.094 0.000 1.170 3 L HN 0.412 nan 8.230 nan 0.000 0.442 4 I N 4.977 125.402 120.570 -0.242 0.000 2.311 4 I HA 0.076 4.245 4.170 -0.001 0.000 0.297 4 I C 0.009 175.993 176.117 -0.222 0.000 1.131 4 I CA 0.010 60.944 61.300 -0.610 0.000 1.289 4 I CB -0.022 37.626 38.000 -0.586 0.000 1.446 4 I HN 0.542 nan 8.210 nan 0.000 0.524 5 D N 5.524 125.914 120.400 -0.017 0.000 2.411 5 D HA 0.161 4.800 4.640 -0.001 0.000 0.225 5 D C 1.146 177.508 176.300 0.103 0.000 1.156 5 D CA -0.245 53.803 54.000 0.080 0.000 0.874 5 D CB 1.646 42.528 40.800 0.137 0.000 1.034 5 D HN 0.601 nan 8.370 nan 0.000 0.502 6 G N 3.777 112.606 108.800 0.049 0.000 2.421 6 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 6 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 6 G C 1.431 176.366 174.900 0.058 0.000 1.143 6 G CA 0.389 45.523 45.100 0.056 0.000 0.784 6 G HN 0.446 nan 8.290 nan 0.000 0.541 7 K N 1.128 121.555 120.400 0.046 0.000 2.002 7 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 7 K C 3.017 179.646 176.600 0.048 0.000 1.048 7 K CA 1.750 58.061 56.287 0.040 0.000 0.930 7 K CB -0.314 32.202 32.500 0.027 0.000 0.714 7 K HN 0.454 nan 8.250 nan 0.000 0.438 8 S N 1.556 117.291 115.700 0.059 0.000 2.383 8 S HA -0.125 4.345 4.470 -0.001 0.000 0.227 8 S C 2.062 176.698 174.600 0.060 0.000 1.026 8 S CA 0.810 59.043 58.200 0.056 0.000 0.981 8 S CB -0.427 62.810 63.200 0.061 0.000 0.818 8 S HN 0.175 nan 8.310 nan 0.000 0.472 9 L N 3.056 124.332 121.223 0.088 0.000 2.056 9 L HA -0.030 4.309 4.340 -0.001 0.000 0.207 9 L C 2.619 179.528 176.870 0.064 0.000 1.078 9 L CA 2.132 57.021 54.840 0.083 0.000 0.749 9 L CB -1.199 40.947 42.059 0.145 0.000 0.901 9 L HN 0.560 nan 8.230 nan 0.000 0.433 10 S N -0.915 114.825 115.700 0.066 0.000 2.383 10 S HA -0.295 4.174 4.470 -0.001 0.000 0.229 10 S C 2.124 176.763 174.600 0.064 0.000 1.030 10 S CA 1.472 59.712 58.200 0.068 0.000 1.002 10 S CB -0.711 62.527 63.200 0.062 0.000 0.829 10 S HN 0.575 nan 8.310 nan 0.000 0.467 11 K N 1.315 121.745 120.400 0.050 0.000 2.057 11 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 11 K C 1.999 178.621 176.600 0.037 0.000 1.049 11 K CA 1.844 58.154 56.287 0.038 0.000 0.931 11 K CB -0.435 32.082 32.500 0.029 0.000 0.714 11 K HN 0.381 nan 8.250 nan 0.000 0.440 12 D N 0.661 121.083 120.400 0.037 0.000 2.097 12 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 12 D C 2.018 178.351 176.300 0.056 0.000 0.989 12 D CA 1.175 55.194 54.000 0.032 0.000 0.827 12 D CB -0.086 40.724 40.800 0.018 0.000 0.966 12 D HN 0.246 nan 8.370 nan 0.000 0.456 13 L N -0.133 121.139 121.223 0.082 0.000 2.131 13 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 13 L C 2.526 179.524 176.870 0.213 0.000 1.092 13 L CA 1.084 56.022 54.840 0.163 0.000 0.759 13 L CB -0.266 41.880 42.059 0.145 0.000 0.903 13 L HN 0.007 nan 8.230 nan 0.000 0.435 14 K N -0.044 120.430 120.400 0.122 0.000 2.103 14 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 14 K C 1.975 178.568 176.600 -0.012 0.000 1.052 14 K CA 1.097 57.412 56.287 0.046 0.000 0.945 14 K CB -0.029 32.487 32.500 0.027 0.000 0.722 14 K HN 0.341 nan 8.250 nan 0.000 0.443 15 E N 0.598 120.802 120.200 0.006 0.000 2.077 15 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 15 E C 2.041 178.626 176.600 -0.024 0.000 0.989 15 E CA 1.025 57.416 56.400 -0.014 0.000 0.800 15 E CB 0.022 29.721 29.700 -0.002 0.000 0.746 15 E HN 0.243 nan 8.360 nan 0.000 0.452 16 R N 0.377 120.886 120.500 0.014 0.000 2.066 16 R HA -0.123 4.216 4.340 -0.001 0.000 0.232 16 R C 2.518 178.792 176.300 -0.043 0.000 1.131 16 R CA 0.879 56.994 56.100 0.024 0.000 0.955 16 R CB -0.588 29.768 30.300 0.094 0.000 0.851 16 R HN 0.133 nan 8.270 nan 0.000 0.432 17 L N 1.330 122.492 121.223 -0.101 0.000 2.046 17 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 17 L C 2.377 179.012 176.870 -0.392 0.000 1.077 17 L CA 1.925 56.528 54.840 -0.396 0.000 0.747 17 L CB -0.709 40.924 42.059 -0.711 0.000 0.896 17 L HN 0.163 nan 8.230 nan 0.000 0.432 18 A N -1.674 120.994 122.820 -0.254 0.000 1.940 18 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 18 A C 2.262 179.717 177.584 -0.215 0.000 1.176 18 A CA 2.395 54.299 52.037 -0.222 0.000 0.631 18 A CB -1.200 17.720 19.000 -0.134 0.000 0.814 18 A HN 0.535 nan 8.150 nan 0.000 0.446 19 T N -0.218 114.237 114.554 -0.164 0.000 2.777 19 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 19 T C 2.063 176.665 174.700 -0.164 0.000 1.040 19 T CA 1.635 63.656 62.100 -0.131 0.000 1.141 19 T CB -0.247 68.581 68.868 -0.068 0.000 0.868 19 T HN 0.628 nan 8.240 nan 0.000 0.444 20 Q N 0.270 119.949 119.800 -0.202 0.000 2.096 20 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 20 Q C 2.522 178.300 176.000 -0.370 0.000 0.982 20 Q CA 1.155 56.837 55.803 -0.202 0.000 0.850 20 Q CB -0.356 28.274 28.738 -0.180 0.000 0.901 20 Q HN 0.319 nan 8.270 nan 0.000 0.422 21 V N 0.771 120.297 119.914 -0.646 0.000 2.358 21 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 21 V C 2.291 178.236 176.094 -0.248 0.000 1.047 21 V CA 2.074 64.023 62.300 -0.584 0.000 1.035 21 V CB -0.565 30.919 31.823 -0.566 0.000 0.658 21 V HN 0.428 nan 8.190 nan 0.000 0.452 22 Q N 0.041 119.670 119.800 -0.285 0.000 2.084 22 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 22 Q C 2.194 177.866 176.000 -0.547 0.000 0.978 22 Q CA 2.043 57.611 55.803 -0.392 0.000 0.844 22 Q CB -0.110 28.425 28.738 -0.338 0.000 0.898 22 Q HN 0.721 nan 8.270 nan 0.000 0.426 23 E N -0.523 119.500 120.200 -0.295 0.000 2.077 23 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 23 E C 1.787 178.326 176.600 -0.102 0.000 0.989 23 E CA 1.262 57.543 56.400 -0.199 0.000 0.800 23 E CB -0.245 29.457 29.700 0.003 0.000 0.746 23 E HN 0.422 nan 8.360 nan 0.000 0.452 24 Y N 1.880 122.160 120.300 -0.034 0.000 2.181 24 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 24 Y C 2.300 178.223 175.900 0.038 0.000 1.146 24 Y CA 1.761 59.929 58.100 0.114 0.000 1.164 24 Y CB 0.010 38.656 38.460 0.309 0.000 0.982 24 Y HN -0.175 nan 8.280 nan 0.000 0.515 25 K N -1.000 119.384 120.400 -0.026 0.000 2.097 25 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 25 K C 1.836 178.397 176.600 -0.065 0.000 1.049 25 K CA 1.874 58.112 56.287 -0.082 0.000 0.933 25 K CB -0.413 32.037 32.500 -0.083 0.000 0.717 25 K HN 0.570 nan 8.250 nan 0.000 0.442 26 H N -1.592 117.379 119.070 -0.165 0.000 2.387 26 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 26 H C 1.644 176.855 175.328 -0.195 0.000 1.090 26 H CA 1.636 57.553 56.048 -0.219 0.000 1.332 26 H CB 0.054 29.614 29.762 -0.337 0.000 1.386 26 H HN 0.450 nan 8.280 nan 0.000 0.516 27 H N -1.417 117.665 119.070 0.021 0.000 2.465 27 H HA -0.007 4.548 4.556 -0.001 0.000 0.289 27 H C 2.026 177.273 175.328 -0.136 0.000 1.022 27 H CA 1.375 57.393 56.048 -0.051 0.000 1.340 27 H CB 0.607 30.337 29.762 -0.053 0.000 1.437 27 H HN 0.329 nan 8.280 nan 0.000 0.539 28 T N -3.662 110.805 114.554 -0.146 0.000 3.003 28 T HA 0.457 4.807 4.350 -0.001 0.000 0.261 28 T C 1.399 176.019 174.700 -0.132 0.000 1.003 28 T CA 0.273 62.241 62.100 -0.220 0.000 0.917 28 T CB 0.580 69.122 68.868 -0.542 0.000 1.084 28 T HN 0.353 nan 8.240 nan 0.000 0.522 29 A N 0.853 123.621 122.820 -0.086 0.000 2.945 29 A HA -0.139 4.180 4.320 -0.001 0.000 0.263 29 A C 0.285 177.863 177.584 -0.010 0.000 1.293 29 A CA 1.152 53.172 52.037 -0.028 0.000 0.944 29 A CB -2.673 16.323 19.000 -0.007 0.000 1.093 29 A HN 0.730 nan 8.150 nan 0.000 0.786 30 I N 0.832 121.378 120.570 -0.039 0.000 2.331 30 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 30 I C 0.350 176.550 176.117 0.138 0.000 0.998 30 I CA -0.146 61.193 61.300 0.066 0.000 1.267 30 I CB 1.770 39.824 38.000 0.090 0.000 1.386 30 I HN 0.216 nan 8.210 nan 0.000 0.476 31 T N 7.334 121.981 114.554 0.154 0.000 2.770 31 T HA 0.353 4.702 4.350 -0.001 0.000 0.283 31 T C -2.407 172.421 174.700 0.212 0.000 0.988 31 T CA -1.340 60.850 62.100 0.149 0.000 0.957 31 T CB 1.362 70.284 68.868 0.091 0.000 0.930 31 T HN 0.279 nan 8.240 nan 0.000 0.443 32 P HA 0.193 nan 4.420 nan 0.000 0.266 32 P C -0.583 176.891 177.300 0.290 0.000 1.195 32 P CA -0.295 62.950 63.100 0.240 0.000 0.768 32 P CB 0.533 32.331 31.700 0.164 0.000 0.838 33 K N 2.616 123.277 120.400 0.435 0.000 2.463 33 K HA 0.459 4.778 4.320 -0.001 0.000 0.255 33 K C -1.464 175.187 176.600 0.084 0.000 0.942 33 K CA -0.921 55.448 56.287 0.137 0.000 0.814 33 K CB 0.790 33.278 32.500 -0.020 0.000 1.122 33 K HN 0.264 nan 8.250 nan 0.000 0.425 34 L N 5.299 126.556 121.223 0.057 0.000 2.282 34 L HA 0.417 4.756 4.340 -0.001 0.000 0.288 34 L C -1.376 175.504 176.870 0.016 0.000 1.033 34 L CA -0.363 54.500 54.840 0.038 0.000 0.807 34 L CB 1.612 43.696 42.059 0.040 0.000 1.209 34 L HN 0.372 nan 8.230 nan 0.000 0.423 35 V N 5.475 125.394 119.914 0.007 0.000 2.370 35 V HA 0.760 4.880 4.120 -0.001 0.000 0.283 35 V C 0.315 176.417 176.094 0.013 0.000 1.023 35 V CA -0.351 61.951 62.300 0.004 0.000 0.857 35 V CB 1.018 32.836 31.823 -0.009 0.000 0.985 35 V HN 0.964 nan 8.190 nan 0.000 0.443 36 A N 6.641 129.471 122.820 0.017 0.000 2.288 36 A HA 0.849 5.168 4.320 -0.001 0.000 0.320 36 A C -0.610 176.986 177.584 0.019 0.000 1.217 36 A CA -0.496 51.555 52.037 0.022 0.000 0.840 36 A CB 0.494 19.512 19.000 0.030 0.000 1.179 36 A HN 0.784 nan 8.150 nan 0.000 0.504 37 I N 3.009 123.590 120.570 0.019 0.000 2.336 37 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 37 I C -0.281 175.847 176.117 0.018 0.000 0.991 37 I CA -0.256 61.053 61.300 0.015 0.000 1.227 37 I CB 1.504 39.510 38.000 0.010 0.000 1.366 37 I HN 0.654 nan 8.210 nan 0.000 0.466 38 I N 7.034 127.614 120.570 0.018 0.000 2.436 38 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 38 I C -1.121 175.004 176.117 0.014 0.000 1.010 38 I CA -0.662 60.652 61.300 0.022 0.000 1.098 38 I CB 1.486 39.505 38.000 0.033 0.000 1.266 38 I HN 0.201 nan 8.210 nan 0.000 0.434 39 V N 8.259 128.179 119.914 0.009 0.000 2.350 39 V HA 0.808 4.928 4.120 -0.001 0.000 0.276 39 V C 0.727 176.833 176.094 0.020 0.000 1.028 39 V CA 0.545 62.848 62.300 0.004 0.000 0.860 39 V CB 0.107 31.922 31.823 -0.014 0.000 0.990 39 V HN 1.140 nan 8.190 nan 0.000 0.453 40 G N 5.544 114.362 108.800 0.030 0.000 2.568 40 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.222 40 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.222 40 G C -0.151 174.770 174.900 0.036 0.000 1.321 40 G CA 0.169 45.295 45.100 0.044 0.000 0.893 40 G HN 1.389 nan 8.290 nan 0.000 0.569 41 N N -0.476 118.245 118.700 0.036 0.000 2.387 41 N HA 0.366 5.105 4.740 -0.001 0.000 0.259 41 N C -0.376 175.147 175.510 0.022 0.000 1.369 41 N CA 0.585 53.652 53.050 0.028 0.000 0.867 41 N CB 0.988 39.491 38.487 0.027 0.000 1.341 41 N HN 0.724 nan 8.380 nan 0.000 0.495 42 D N 1.781 122.197 120.400 0.026 0.000 2.520 42 D HA 0.023 4.663 4.640 -0.001 0.000 0.243 42 D C -1.036 175.271 176.300 0.012 0.000 1.160 42 D CA -1.410 52.602 54.000 0.021 0.000 0.877 42 D CB 1.129 41.947 40.800 0.031 0.000 1.150 42 D HN 0.135 nan 8.370 nan 0.000 0.494 43 P HA -0.142 nan 4.420 nan 0.000 0.218 43 P C 0.900 178.171 177.300 -0.048 0.000 1.149 43 P CA 1.114 64.201 63.100 -0.023 0.000 0.817 43 P CB 0.059 31.740 31.700 -0.032 0.000 0.785 44 A N 0.068 122.857 122.820 -0.052 0.000 1.898 44 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 44 A C 2.455 180.019 177.584 -0.034 0.000 1.181 44 A CA 1.924 53.892 52.037 -0.115 0.000 0.620 44 A CB -1.482 17.478 19.000 -0.066 0.000 0.819 44 A HN 0.150 nan 8.150 nan 0.000 0.442 45 S N -0.073 115.689 115.700 0.105 0.000 2.370 45 S HA -0.168 4.301 4.470 -0.001 0.000 0.226 45 S C 1.931 176.605 174.600 0.123 0.000 1.033 45 S CA 1.691 60.002 58.200 0.185 0.000 1.011 45 S CB -0.236 63.032 63.200 0.113 0.000 0.852 45 S HN 0.616 nan 8.310 nan 0.000 0.457 46 K N 0.495 120.924 120.400 0.048 0.000 2.097 46 K HA -0.032 4.287 4.320 -0.001 0.000 0.205 46 K C 2.271 178.878 176.600 0.013 0.000 1.050 46 K CA 1.455 57.760 56.287 0.030 0.000 0.938 46 K CB -0.356 32.150 32.500 0.011 0.000 0.718 46 K HN 0.278 nan 8.250 nan 0.000 0.442 47 T N 0.383 114.909 114.554 -0.046 0.000 2.777 47 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 47 T C 1.516 176.180 174.700 -0.059 0.000 1.040 47 T CA 1.190 63.231 62.100 -0.099 0.000 1.141 47 T CB -0.290 68.459 68.868 -0.199 0.000 0.868 47 T HN 0.149 nan 8.240 nan 0.000 0.444 48 Y N 1.100 121.411 120.300 0.018 0.000 2.145 48 Y HA -0.082 4.467 4.550 -0.001 0.000 0.286 48 Y C 2.595 178.508 175.900 0.023 0.000 1.145 48 Y CA 0.076 58.190 58.100 0.024 0.000 1.148 48 Y CB -1.017 37.459 38.460 0.027 0.000 0.981 48 Y HN 0.001 nan 8.280 nan 0.000 0.507 49 V N -0.437 119.591 119.914 0.190 0.000 2.427 49 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 49 V C 2.466 178.607 176.094 0.078 0.000 1.051 49 V CA 1.590 63.957 62.300 0.113 0.000 1.048 49 V CB -1.317 30.555 31.823 0.083 0.000 0.666 49 V HN 0.445 nan 8.190 nan 0.000 0.456 50 A N -0.429 122.427 122.820 0.060 0.000 1.898 50 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 50 A C 2.477 180.087 177.584 0.043 0.000 1.181 50 A CA 2.117 54.177 52.037 0.038 0.000 0.620 50 A CB -0.628 18.383 19.000 0.018 0.000 0.819 50 A HN 0.508 nan 8.150 nan 0.000 0.442 51 S N -0.087 115.649 115.700 0.060 0.000 2.382 51 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 51 S C 1.881 176.524 174.600 0.071 0.000 1.027 51 S CA 1.661 59.901 58.200 0.067 0.000 0.991 51 S CB -0.208 63.048 63.200 0.094 0.000 0.823 51 S HN 0.655 nan 8.310 nan 0.000 0.469 52 K N 1.087 121.537 120.400 0.083 0.000 2.097 52 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 52 K C 2.105 178.732 176.600 0.044 0.000 1.050 52 K CA 1.048 57.374 56.287 0.065 0.000 0.938 52 K CB -0.088 32.453 32.500 0.068 0.000 0.718 52 K HN 0.419 nan 8.250 nan 0.000 0.442 53 E N 1.071 121.295 120.200 0.040 0.000 2.072 53 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 53 E C 2.018 178.630 176.600 0.020 0.000 0.985 53 E CA 1.003 57.419 56.400 0.027 0.000 0.801 53 E CB 0.044 29.759 29.700 0.024 0.000 0.750 53 E HN 0.209 nan 8.360 nan 0.000 0.452 54 K N 1.030 121.444 120.400 0.023 0.000 2.026 54 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 54 K C 2.170 178.778 176.600 0.013 0.000 1.048 54 K CA 1.286 57.583 56.287 0.016 0.000 0.929 54 K CB -0.129 32.382 32.500 0.018 0.000 0.713 54 K HN 0.077 nan 8.250 nan 0.000 0.439 55 A N 0.980 123.812 122.820 0.021 0.000 1.902 55 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 55 A C 2.461 180.046 177.584 0.001 0.000 1.181 55 A CA 1.647 53.694 52.037 0.017 0.000 0.623 55 A CB -1.054 17.966 19.000 0.033 0.000 0.818 55 A HN 0.590 nan 8.150 nan 0.000 0.443 56 C N -1.007 118.295 119.300 0.004 0.000 2.413 56 C HA -0.033 4.427 4.460 -0.001 0.000 0.276 56 C C 3.325 178.304 174.990 -0.019 0.000 1.236 56 C CA 0.975 59.988 59.018 -0.008 0.000 1.735 56 C CB -1.385 26.358 27.740 0.006 0.000 2.031 56 C HN 0.709 nan 8.230 nan 0.000 0.474 57 A N -0.314 122.500 122.820 -0.009 0.000 1.972 57 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 57 A C 2.054 179.625 177.584 -0.022 0.000 1.169 57 A CA 1.616 53.645 52.037 -0.013 0.000 0.635 57 A CB -0.611 18.386 19.000 -0.005 0.000 0.810 57 A HN 0.778 nan 8.150 nan 0.000 0.446 58 Q N -0.583 119.205 119.800 -0.021 0.000 2.170 58 Q HA -0.092 4.248 4.340 -0.001 0.000 0.203 58 Q C 1.739 177.710 176.000 -0.048 0.000 0.976 58 Q CA 1.776 57.563 55.803 -0.026 0.000 0.858 58 Q CB -0.236 28.493 28.738 -0.016 0.000 0.907 58 Q HN 0.763 nan 8.270 nan 0.000 0.433 59 V N -4.725 115.148 119.914 -0.068 0.000 3.483 59 V HA 0.492 4.611 4.120 -0.001 0.000 0.301 59 V C 0.883 176.899 176.094 -0.130 0.000 1.389 59 V CA 0.404 62.634 62.300 -0.115 0.000 1.101 59 V CB 0.132 31.858 31.823 -0.162 0.000 0.971 59 V HN 0.326 nan 8.190 nan 0.000 0.434 60 G N 1.013 109.761 108.800 -0.086 0.000 2.137 60 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.237 60 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.237 60 G C -0.120 174.744 174.900 -0.059 0.000 1.002 60 G CA 0.369 45.425 45.100 -0.074 0.000 0.702 60 G HN 0.607 nan 8.290 nan 0.000 0.515 61 I N 1.043 121.583 120.570 -0.050 0.000 2.385 61 I HA 0.276 4.445 4.170 -0.001 0.000 0.294 61 I C -0.140 175.983 176.117 0.009 0.000 0.988 61 I CA -0.844 60.448 61.300 -0.014 0.000 1.265 61 I CB 0.943 38.932 38.000 -0.019 0.000 1.388 61 I HN -0.044 nan 8.210 nan 0.000 0.480 62 D N 4.423 124.843 120.400 0.034 0.000 2.345 62 D HA 0.280 4.919 4.640 -0.001 0.000 0.247 62 D C -0.203 176.114 176.300 0.028 0.000 1.108 62 D CA 0.192 54.210 54.000 0.030 0.000 0.894 62 D CB 1.443 42.266 40.800 0.038 0.000 1.203 62 D HN 0.542 nan 8.370 nan 0.000 0.430 63 S N 1.173 116.884 115.700 0.018 0.000 2.570 63 S HA 0.557 5.026 4.470 -0.001 0.000 0.286 63 S C -0.876 173.731 174.600 0.011 0.000 1.099 63 S CA -0.957 57.253 58.200 0.017 0.000 0.913 63 S CB 2.800 66.011 63.200 0.019 0.000 1.085 63 S HN 0.445 nan 8.310 nan 0.000 0.480 64 Q N 1.744 121.549 119.800 0.009 0.000 2.305 64 Q HA 0.581 4.921 4.340 -0.001 0.000 0.271 64 Q C -2.014 173.991 176.000 0.009 0.000 1.046 64 Q CA -0.784 55.022 55.803 0.006 0.000 0.798 64 Q CB 2.181 30.919 28.738 -0.001 0.000 1.286 64 Q HN 0.716 nan 8.270 nan 0.000 0.435 65 V N 5.562 125.482 119.914 0.011 0.000 2.398 65 V HA 0.465 4.584 4.120 -0.001 0.000 0.286 65 V C -0.127 175.974 176.094 0.011 0.000 1.026 65 V CA -0.479 61.830 62.300 0.014 0.000 0.868 65 V CB 1.405 33.240 31.823 0.019 0.000 0.982 65 V HN 0.691 nan 8.190 nan 0.000 0.443 66 I N 3.898 124.474 120.570 0.010 0.000 2.355 66 I HA 0.325 4.495 4.170 -0.001 0.000 0.288 66 I C 0.196 176.318 176.117 0.008 0.000 0.999 66 I CA -0.056 61.248 61.300 0.007 0.000 1.163 66 I CB 1.665 39.666 38.000 0.003 0.000 1.316 66 I HN 0.500 nan 8.210 nan 0.000 0.454 67 T N 7.622 122.182 114.554 0.009 0.000 2.744 67 T HA 0.579 4.929 4.350 -0.001 0.000 0.291 67 T C -0.080 174.623 174.700 0.006 0.000 0.957 67 T CA -0.309 61.798 62.100 0.011 0.000 1.002 67 T CB 0.607 69.484 68.868 0.015 0.000 0.919 67 T HN 0.273 nan 8.240 nan 0.000 0.468 68 L N 5.760 126.983 121.223 0.000 0.000 2.330 68 L HA 0.578 4.917 4.340 -0.001 0.000 0.271 68 L C -2.027 174.836 176.870 -0.011 0.000 1.013 68 L CA -2.696 52.134 54.840 -0.016 0.000 0.816 68 L CB 1.720 43.761 42.059 -0.030 0.000 1.287 68 L HN 0.356 nan 8.230 nan 0.000 0.435 69 P HA 0.038 nan 4.420 nan 0.000 0.274 69 P C 0.089 177.391 177.300 0.003 0.000 1.246 69 P CA -0.271 62.838 63.100 0.015 0.000 0.795 69 P CB 0.998 32.738 31.700 0.067 0.000 1.006 70 E N 0.710 120.977 120.200 0.112 0.000 2.160 70 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 70 E C 1.564 178.292 176.600 0.212 0.000 0.991 70 E CA 1.151 57.638 56.400 0.144 0.000 0.810 70 E CB -0.255 29.536 29.700 0.152 0.000 0.742 70 E HN 0.537 nan 8.360 nan 0.000 0.466 71 H N -1.064 118.058 119.070 0.088 0.000 2.547 71 H HA 0.122 4.677 4.556 -0.001 0.000 0.266 71 H C 0.019 175.403 175.328 0.092 0.000 0.988 71 H CA 0.540 56.605 56.048 0.028 0.000 1.147 71 H CB -0.882 28.852 29.762 -0.046 0.000 1.365 71 H HN -0.143 nan 8.280 nan 0.000 0.589 72 T N 3.265 117.651 114.554 -0.279 0.000 2.867 72 T HA -0.001 4.348 4.350 -0.001 0.000 0.290 72 T C 0.760 175.517 174.700 0.095 0.000 1.025 72 T CA 1.158 63.169 62.100 -0.148 0.000 1.146 72 T CB 0.468 69.271 68.868 -0.108 0.000 1.024 72 T HN 0.643 nan 8.240 nan 0.000 0.519 73 T N 0.575 115.161 114.554 0.054 0.000 2.913 73 T HA 0.280 4.629 4.350 -0.001 0.000 0.287 73 T C 1.274 176.014 174.700 0.067 0.000 1.008 73 T CA -0.937 61.229 62.100 0.110 0.000 1.067 73 T CB 1.219 70.126 68.868 0.065 0.000 0.996 73 T HN 0.679 nan 8.240 nan 0.000 0.513 74 E N 0.931 121.173 120.200 0.071 0.000 2.097 74 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 74 E C 2.134 178.749 176.600 0.024 0.000 1.000 74 E CA 1.824 58.239 56.400 0.026 0.000 0.804 74 E CB -0.278 29.436 29.700 0.024 0.000 0.740 74 E HN 0.853 nan 8.360 nan 0.000 0.454 75 S N 0.326 116.045 115.700 0.030 0.000 2.382 75 S HA -0.180 4.289 4.470 -0.001 0.000 0.228 75 S C 1.758 176.368 174.600 0.017 0.000 1.027 75 S CA 1.240 59.455 58.200 0.024 0.000 0.991 75 S CB -0.306 62.909 63.200 0.024 0.000 0.823 75 S HN 0.318 nan 8.310 nan 0.000 0.469 76 E N 0.848 121.056 120.200 0.013 0.000 2.106 76 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 76 E C 2.018 178.618 176.600 -0.000 0.000 0.984 76 E CA 0.962 57.364 56.400 0.003 0.000 0.806 76 E CB -0.262 29.432 29.700 -0.009 0.000 0.750 76 E HN 0.386 nan 8.360 nan 0.000 0.458 77 L N 0.639 121.862 121.223 0.000 0.000 2.072 77 L HA -0.109 4.231 4.340 -0.001 0.000 0.205 77 L C 1.943 178.817 176.870 0.006 0.000 1.079 77 L CA 1.359 56.198 54.840 -0.002 0.000 0.752 77 L CB -0.266 41.788 42.059 -0.008 0.000 0.906 77 L HN 0.061 nan 8.230 nan 0.000 0.436 78 L N -0.055 121.175 121.223 0.012 0.000 2.131 78 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 78 L C 2.581 179.459 176.870 0.014 0.000 1.092 78 L CA 1.810 56.661 54.840 0.018 0.000 0.759 78 L CB -0.870 41.205 42.059 0.026 0.000 0.903 78 L HN 0.495 nan 8.230 nan 0.000 0.435 79 E N -0.445 119.761 120.200 0.011 0.000 2.051 79 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 79 E C 2.218 178.820 176.600 0.004 0.000 0.991 79 E CA 1.227 57.632 56.400 0.008 0.000 0.799 79 E CB -0.144 29.560 29.700 0.006 0.000 0.748 79 E HN 0.322 nan 8.360 nan 0.000 0.449 80 L N 0.961 122.186 121.223 0.002 0.000 2.083 80 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 80 L C 2.064 178.934 176.870 -0.000 0.000 1.083 80 L CA 1.512 56.351 54.840 -0.001 0.000 0.752 80 L CB -0.290 41.767 42.059 -0.002 0.000 0.899 80 L HN 0.243 nan 8.230 nan 0.000 0.433 81 I N -0.268 120.304 120.570 0.004 0.000 2.252 81 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 81 I C 2.179 178.296 176.117 -0.000 0.000 1.102 81 I CA 1.635 62.938 61.300 0.004 0.000 1.385 81 I CB -0.438 37.570 38.000 0.013 0.000 1.064 81 I HN 0.374 nan 8.210 nan 0.000 0.414 82 D N 0.578 120.979 120.400 0.002 0.000 2.123 82 D HA -0.234 4.406 4.640 -0.001 0.000 0.196 82 D C 2.212 178.508 176.300 -0.006 0.000 0.992 82 D CA 1.539 55.538 54.000 -0.002 0.000 0.833 82 D CB 0.080 40.882 40.800 0.003 0.000 0.954 82 D HN 0.338 nan 8.370 nan 0.000 0.455 83 Q N -0.406 119.391 119.800 -0.005 0.000 2.050 83 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 83 Q C 2.533 178.525 176.000 -0.013 0.000 0.980 83 Q CA 1.116 56.914 55.803 -0.008 0.000 0.840 83 Q CB -0.153 28.581 28.738 -0.007 0.000 0.898 83 Q HN 0.395 nan 8.270 nan 0.000 0.424 84 L N 0.795 122.010 121.223 -0.014 0.000 2.093 84 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 84 L C 1.993 178.849 176.870 -0.023 0.000 1.085 84 L CA 0.551 55.379 54.840 -0.020 0.000 0.755 84 L CB -0.562 41.487 42.059 -0.017 0.000 0.904 84 L HN 0.248 nan 8.230 nan 0.000 0.435 85 N N 0.458 119.147 118.700 -0.019 0.000 2.094 85 N HA -0.196 4.544 4.740 -0.001 0.000 0.191 85 N C 1.356 176.853 175.510 -0.022 0.000 1.023 85 N CA 1.311 54.347 53.050 -0.023 0.000 0.857 85 N CB -0.362 38.110 38.487 -0.025 0.000 1.013 85 N HN 0.392 nan 8.380 nan 0.000 0.426 86 N N 0.663 119.352 118.700 -0.019 0.000 2.280 86 N HA -0.045 4.694 4.740 -0.001 0.000 0.192 86 N C -0.543 174.957 175.510 -0.017 0.000 1.109 86 N CA 0.067 53.108 53.050 -0.016 0.000 0.855 86 N CB 0.320 38.800 38.487 -0.012 0.000 0.974 86 N HN 0.197 nan 8.380 nan 0.000 0.482 87 D N 0.689 121.074 120.400 -0.025 0.000 2.347 87 D HA 0.069 4.708 4.640 -0.001 0.000 0.235 87 D C 1.080 177.352 176.300 -0.047 0.000 1.149 87 D CA -0.205 53.774 54.000 -0.034 0.000 0.850 87 D CB 1.010 41.786 40.800 -0.040 0.000 1.061 87 D HN 0.044 nan 8.370 nan 0.000 0.487 88 S N 1.671 117.351 115.700 -0.034 0.000 2.561 88 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 88 S C 1.653 176.207 174.600 -0.076 0.000 0.977 88 S CA 0.690 58.875 58.200 -0.025 0.000 0.926 88 S CB -0.262 62.945 63.200 0.011 0.000 0.769 88 S HN 0.359 nan 8.310 nan 0.000 0.533 89 S N 0.469 116.103 115.700 -0.110 0.000 2.522 89 S HA 0.160 4.629 4.470 -0.001 0.000 0.227 89 S C 0.439 174.802 174.600 -0.395 0.000 0.986 89 S CA -0.138 57.949 58.200 -0.188 0.000 0.929 89 S CB -0.430 62.711 63.200 -0.098 0.000 0.769 89 S HN 0.312 nan 8.310 nan 0.000 0.529 90 V N 2.488 122.208 119.914 -0.324 0.000 2.347 90 V HA 0.373 4.492 4.120 -0.001 0.000 0.280 90 V C 0.311 176.234 176.094 -0.285 0.000 1.021 90 V CA -0.645 61.483 62.300 -0.287 0.000 0.847 90 V CB 0.785 32.533 31.823 -0.124 0.000 0.990 90 V HN 0.460 nan 8.190 nan 0.000 0.444 91 H N 2.689 121.764 119.070 0.009 0.000 2.553 91 H HA 0.603 5.158 4.556 -0.001 0.000 0.276 91 H C 0.770 176.093 175.328 -0.008 0.000 0.979 91 H CA 0.710 56.760 56.048 0.002 0.000 1.268 91 H CB 0.686 30.455 29.762 0.012 0.000 1.450 91 H HN 0.677 nan 8.280 nan 0.000 0.527 92 A N 1.087 123.957 122.820 0.083 0.000 2.427 92 A HA 0.596 4.916 4.320 -0.001 0.000 0.298 92 A C -1.212 176.386 177.584 0.022 0.000 1.036 92 A CA -0.546 51.521 52.037 0.049 0.000 0.701 92 A CB 1.145 20.181 19.000 0.060 0.000 1.250 92 A HN 0.167 nan 8.150 nan 0.000 0.412 93 I N 3.068 123.647 120.570 0.015 0.000 2.465 93 I HA 0.546 4.715 4.170 -0.001 0.000 0.291 93 I C -0.583 175.547 176.117 0.022 0.000 1.014 93 I CA -0.593 60.715 61.300 0.013 0.000 1.093 93 I CB 1.852 39.857 38.000 0.008 0.000 1.267 93 I HN 0.729 nan 8.210 nan 0.000 0.431 94 L N 6.815 128.053 121.223 0.025 0.000 2.388 94 L HA 0.766 5.106 4.340 -0.001 0.000 0.264 94 L C -1.702 175.188 176.870 0.033 0.000 0.998 94 L CA -0.645 54.215 54.840 0.034 0.000 0.817 94 L CB 2.339 44.418 42.059 0.033 0.000 1.338 94 L HN 0.306 nan 8.230 nan 0.000 0.414 95 V N 3.083 123.021 119.914 0.040 0.000 2.384 95 V HA 0.294 4.413 4.120 -0.001 0.000 0.287 95 V C -0.122 175.989 176.094 0.029 0.000 1.020 95 V CA -0.466 61.852 62.300 0.030 0.000 0.850 95 V CB 1.423 33.262 31.823 0.026 0.000 0.987 95 V HN 0.860 nan 8.190 nan 0.000 0.436 96 Q N 4.334 124.150 119.800 0.025 0.000 2.313 96 Q HA 0.430 4.770 4.340 -0.001 0.000 0.266 96 Q C -1.011 174.997 176.000 0.013 0.000 0.989 96 Q CA 0.470 56.288 55.803 0.025 0.000 0.890 96 Q CB 0.749 29.514 28.738 0.046 0.000 1.200 96 Q HN 0.669 nan 8.270 nan 0.000 0.396 97 L N 5.766 126.986 121.223 -0.005 0.000 2.334 97 L HA 0.659 4.999 4.340 -0.001 0.000 0.270 97 L C -1.857 175.011 176.870 -0.003 0.000 1.018 97 L CA -2.389 52.441 54.840 -0.017 0.000 0.811 97 L CB 1.358 43.392 42.059 -0.041 0.000 1.271 97 L HN 0.701 nan 8.230 nan 0.000 0.443 98 P HA 0.197 nan 4.420 nan 0.000 0.275 98 P C -0.748 176.541 177.300 -0.019 0.000 1.227 98 P CA -0.302 62.787 63.100 -0.018 0.000 0.781 98 P CB 0.923 32.615 31.700 -0.014 0.000 0.906 99 L N 4.240 125.439 121.223 -0.040 0.000 2.464 99 L HA 0.259 4.598 4.340 -0.001 0.000 0.264 99 L C -1.617 175.206 176.870 -0.079 0.000 1.199 99 L CA -1.833 52.970 54.840 -0.062 0.000 0.818 99 L CB -0.561 41.446 42.059 -0.086 0.000 1.102 99 L HN 0.295 nan 8.230 nan 0.000 0.473 100 P HA -0.043 nan 4.420 nan 0.000 0.267 100 P C 0.006 177.210 177.300 -0.160 0.000 1.201 100 P CA 0.023 63.062 63.100 -0.102 0.000 0.775 100 P CB 0.645 32.277 31.700 -0.113 0.000 0.854 101 A N 2.638 125.436 122.820 -0.037 0.000 2.019 101 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 101 A C 1.805 179.383 177.584 -0.010 0.000 1.164 101 A CA 1.564 53.593 52.037 -0.014 0.000 0.644 101 A CB -1.390 17.632 19.000 0.037 0.000 0.805 101 A HN 0.805 nan 8.150 nan 0.000 0.449 102 H N -1.276 117.797 119.070 0.006 0.000 2.546 102 H HA 0.200 4.755 4.556 -0.001 0.000 0.277 102 H C 0.311 175.641 175.328 0.003 0.000 1.004 102 H CA 0.327 56.379 56.048 0.007 0.000 1.231 102 H CB -0.451 29.319 29.762 0.014 0.000 1.382 102 H HN 0.418 nan 8.280 nan 0.000 0.580 103 I N 2.453 122.787 120.570 -0.393 0.000 2.359 103 I HA 0.037 4.207 4.170 -0.001 0.000 0.294 103 I C 0.477 176.525 176.117 -0.116 0.000 0.987 103 I CA -0.679 60.482 61.300 -0.231 0.000 1.225 103 I CB 1.419 39.246 38.000 -0.287 0.000 1.366 103 I HN 0.085 nan 8.210 nan 0.000 0.466 104 N N 6.718 125.381 118.700 -0.061 0.000 2.402 104 N HA 0.003 4.743 4.740 -0.001 0.000 0.252 104 N C 0.930 176.416 175.510 -0.041 0.000 1.118 104 N CA 0.146 53.169 53.050 -0.044 0.000 0.945 104 N CB 0.900 39.371 38.487 -0.027 0.000 1.147 104 N HN 0.657 nan 8.380 nan 0.000 0.495 105 K N 4.270 124.641 120.400 -0.048 0.000 2.074 105 K HA -0.184 4.136 4.320 -0.001 0.000 0.209 105 K C 0.813 177.399 176.600 -0.022 0.000 1.048 105 K CA 1.443 57.706 56.287 -0.040 0.000 0.926 105 K CB 0.131 32.597 32.500 -0.056 0.000 0.713 105 K HN 0.436 nan 8.250 nan 0.000 0.444 106 N N 1.145 119.827 118.700 -0.031 0.000 2.166 106 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 106 N C 1.374 176.886 175.510 0.003 0.000 1.019 106 N CA 1.199 54.234 53.050 -0.025 0.000 0.856 106 N CB -0.523 37.933 38.487 -0.052 0.000 0.993 106 N HN 0.314 nan 8.380 nan 0.000 0.426 107 N N 0.539 119.240 118.700 0.002 0.000 2.188 107 N HA -0.050 4.689 4.740 -0.001 0.000 0.184 107 N C 1.848 177.400 175.510 0.069 0.000 1.018 107 N CA 0.389 53.461 53.050 0.036 0.000 0.858 107 N CB -0.404 38.093 38.487 0.017 0.000 0.989 107 N HN 0.034 nan 8.380 nan 0.000 0.426 108 V N 1.547 121.484 119.914 0.039 0.000 2.270 108 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 108 V C 2.239 178.372 176.094 0.065 0.000 1.043 108 V CA 1.165 63.489 62.300 0.040 0.000 1.014 108 V CB -0.394 31.437 31.823 0.014 0.000 0.645 108 V HN 0.196 nan 8.190 nan 0.000 0.447 109 I N -1.079 119.531 120.570 0.066 0.000 2.163 109 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 109 I C 2.435 178.614 176.117 0.102 0.000 1.085 109 I CA 2.094 63.450 61.300 0.094 0.000 1.347 109 I CB -0.469 37.587 38.000 0.093 0.000 1.044 109 I HN 0.329 nan 8.210 nan 0.000 0.408 110 Y N 1.665 121.908 120.300 -0.096 0.000 2.256 110 Y HA -0.298 4.251 4.550 -0.000 0.000 0.288 110 Y C 2.838 178.777 175.900 0.066 0.000 1.155 110 Y CA 1.563 59.542 58.100 -0.201 0.000 1.203 110 Y CB -0.300 38.051 38.460 -0.181 0.000 0.980 110 Y HN 0.280 nan 8.280 nan 0.000 0.530 111 S N -0.511 115.243 115.700 0.091 0.000 2.481 111 S HA -0.004 4.465 4.470 -0.001 0.000 0.231 111 S C 0.725 175.339 174.600 0.023 0.000 0.996 111 S CA 0.071 58.295 58.200 0.040 0.000 0.942 111 S CB -0.997 62.239 63.200 0.060 0.000 0.768 111 S HN 0.284 nan 8.310 nan 0.000 0.520 112 I N 2.381 122.994 120.570 0.071 0.000 2.588 112 I HA 0.122 4.292 4.170 -0.001 0.000 0.283 112 I C 0.581 176.685 176.117 -0.021 0.000 1.119 112 I CA -0.407 60.919 61.300 0.044 0.000 1.419 112 I CB 0.543 38.589 38.000 0.076 0.000 1.394 112 I HN 0.157 nan 8.210 nan 0.000 0.562 113 K N 8.230 128.585 120.400 -0.076 0.000 2.472 113 K HA 0.029 4.348 4.320 -0.001 0.000 0.280 113 K C -1.761 174.709 176.600 -0.217 0.000 1.028 113 K CA -0.868 55.328 56.287 -0.153 0.000 1.045 113 K CB 0.823 33.265 32.500 -0.096 0.000 0.902 113 K HN 0.238 nan 8.250 nan 0.000 0.478 114 P HA -0.147 nan 4.420 nan 0.000 0.216 114 P C -0.104 177.084 177.300 -0.187 0.000 1.150 114 P CA 1.236 64.097 63.100 -0.400 0.000 0.837 114 P CB 0.240 31.645 31.700 -0.492 0.000 0.786 115 E N -0.708 119.403 120.200 -0.147 0.000 2.478 115 E HA -0.074 4.276 4.350 -0.001 0.000 0.198 115 E C 1.233 177.798 176.600 -0.059 0.000 1.046 115 E CA 0.794 57.139 56.400 -0.091 0.000 0.870 115 E CB -0.427 29.227 29.700 -0.075 0.000 0.818 115 E HN 0.344 nan 8.360 nan 0.000 0.527 116 K N 0.233 120.598 120.400 -0.058 0.000 2.374 116 K HA 0.048 4.368 4.320 -0.001 0.000 0.202 116 K C -0.022 176.566 176.600 -0.020 0.000 1.040 116 K CA 0.031 56.304 56.287 -0.023 0.000 1.085 116 K CB 0.541 33.033 32.500 -0.014 0.000 0.873 116 K HN -0.018 nan 8.250 nan 0.000 0.539 117 D N 1.870 122.248 120.400 -0.038 0.000 2.517 117 D HA -0.008 4.631 4.640 -0.001 0.000 0.220 117 D C 1.194 177.476 176.300 -0.031 0.000 1.158 117 D CA -0.286 53.705 54.000 -0.014 0.000 0.992 117 D CB 0.625 41.431 40.800 0.010 0.000 1.058 117 D HN -0.056 nan 8.370 nan 0.000 0.516 118 V N 0.361 120.263 119.914 -0.020 0.000 2.720 118 V HA -0.111 4.008 4.120 -0.001 0.000 0.256 118 V C 1.382 177.434 176.094 -0.070 0.000 1.082 118 V CA 1.243 63.525 62.300 -0.031 0.000 1.101 118 V CB -0.359 31.464 31.823 -0.001 0.000 0.693 118 V HN 0.254 nan 8.190 nan 0.000 0.479 119 D N 1.179 121.532 120.400 -0.078 0.000 2.317 119 D HA 0.169 4.809 4.640 -0.001 0.000 0.211 119 D C 1.924 177.929 176.300 -0.491 0.000 0.966 119 D CA 1.329 55.224 54.000 -0.175 0.000 0.876 119 D CB -0.002 40.798 40.800 0.000 0.000 0.927 119 D HN 0.715 nan 8.370 nan 0.000 0.519 120 G N 0.144 108.755 108.800 -0.316 0.000 2.160 120 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.251 120 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.251 120 G C 0.524 175.198 174.900 -0.376 0.000 1.008 120 G CA 0.190 45.090 45.100 -0.332 0.000 0.724 120 G HN 0.312 nan 8.290 nan 0.000 0.514 121 F N -0.019 119.966 119.950 0.060 0.000 2.695 121 F HA 0.321 4.847 4.527 -0.001 0.000 0.303 121 F C 1.528 177.381 175.800 0.088 0.000 1.091 121 F CA -0.902 57.131 58.000 0.055 0.000 1.300 121 F CB -0.028 38.987 39.000 0.026 0.000 1.071 121 F HN 0.315 nan 8.300 nan 0.000 0.578 122 H N 3.476 122.629 119.070 0.138 0.000 3.064 122 H HA -0.015 4.540 4.556 -0.001 0.000 0.329 122 H C -1.626 173.777 175.328 0.124 0.000 1.020 122 H CA -0.949 55.170 56.048 0.120 0.000 1.402 122 H CB 1.263 31.048 29.762 0.038 0.000 1.379 122 H HN -0.046 nan 8.280 nan 0.000 0.594 123 P HA -0.153 nan 4.420 nan 0.000 0.217 123 P C 1.433 178.904 177.300 0.286 0.000 1.151 123 P CA 1.810 65.032 63.100 0.204 0.000 0.849 123 P CB 0.133 31.919 31.700 0.142 0.000 0.787 124 T N -0.958 113.891 114.554 0.491 0.000 2.788 124 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 124 T C 1.630 176.391 174.700 0.102 0.000 1.044 124 T CA 1.263 63.487 62.100 0.207 0.000 1.139 124 T CB -0.701 68.195 68.868 0.047 0.000 0.867 124 T HN 0.147 nan 8.240 nan 0.000 0.454 125 N N 0.760 119.526 118.700 0.111 0.000 2.171 125 N HA -0.022 4.717 4.740 -0.001 0.000 0.184 125 N C 2.005 177.541 175.510 0.044 0.000 1.021 125 N CA 0.689 53.761 53.050 0.037 0.000 0.854 125 N CB -0.512 37.976 38.487 0.001 0.000 0.994 125 N HN 0.214 nan 8.380 nan 0.000 0.426 126 V N 0.973 120.939 119.914 0.087 0.000 2.287 126 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 126 V C 2.456 178.586 176.094 0.060 0.000 1.053 126 V CA 2.120 64.467 62.300 0.078 0.000 1.027 126 V CB -1.242 30.648 31.823 0.111 0.000 0.646 126 V HN 0.329 nan 8.190 nan 0.000 0.447 127 G N -0.596 108.245 108.800 0.068 0.000 2.402 127 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 127 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 127 G C 1.750 176.670 174.900 0.034 0.000 1.162 127 G CA 0.565 45.696 45.100 0.052 0.000 0.777 127 G HN 0.407 nan 8.290 nan 0.000 0.539 128 R N -0.423 120.094 120.500 0.028 0.000 2.127 128 R HA 0.046 4.385 4.340 -0.001 0.000 0.238 128 R C 2.520 178.822 176.300 0.004 0.000 1.134 128 R CA 1.002 57.108 56.100 0.009 0.000 0.975 128 R CB -0.408 29.890 30.300 -0.004 0.000 0.865 128 R HN 0.405 nan 8.270 nan 0.000 0.447 129 L N 0.670 121.896 121.223 0.006 0.000 2.027 129 L HA -0.231 4.109 4.340 -0.001 0.000 0.206 129 L C 2.510 179.385 176.870 0.008 0.000 1.074 129 L CA 1.571 56.412 54.840 0.001 0.000 0.745 129 L CB -0.220 41.839 42.059 0.000 0.000 0.898 129 L HN 0.243 nan 8.230 nan 0.000 0.433 130 Q N -0.312 119.498 119.800 0.016 0.000 2.170 130 Q HA -0.191 4.149 4.340 -0.001 0.000 0.203 130 Q C 2.113 178.121 176.000 0.014 0.000 0.976 130 Q CA 1.418 57.231 55.803 0.017 0.000 0.858 130 Q CB -0.022 28.730 28.738 0.023 0.000 0.907 130 Q HN 0.599 nan 8.270 nan 0.000 0.433 131 L N -0.485 120.746 121.223 0.012 0.000 2.554 131 L HA 0.088 4.428 4.340 -0.001 0.000 0.226 131 L C 0.773 177.645 176.870 0.004 0.000 1.137 131 L CA 0.046 54.891 54.840 0.009 0.000 0.863 131 L CB 0.077 42.142 42.059 0.010 0.000 0.985 131 L HN 0.202 nan 8.230 nan 0.000 0.451 132 R N 1.215 121.716 120.500 0.002 0.000 3.333 132 R HA -0.205 4.135 4.340 -0.001 0.000 0.256 132 R C -0.206 176.090 176.300 -0.006 0.000 1.010 132 R CA 0.287 56.386 56.100 -0.003 0.000 0.680 132 R CB -1.510 28.789 30.300 -0.001 0.000 1.102 132 R HN 0.242 nan 8.270 nan 0.000 0.440 133 D N 0.238 120.633 120.400 -0.008 0.000 2.277 133 D HA 0.073 4.713 4.640 -0.001 0.000 0.249 133 D C 0.710 176.998 176.300 -0.020 0.000 1.134 133 D CA -0.128 53.865 54.000 -0.013 0.000 0.863 133 D CB 1.227 42.020 40.800 -0.012 0.000 1.143 133 D HN 0.279 nan 8.370 nan 0.000 0.458 134 K N 2.616 123.002 120.400 -0.023 0.000 2.362 134 K HA -0.064 4.255 4.320 -0.001 0.000 0.200 134 K C 1.379 177.956 176.600 -0.040 0.000 1.046 134 K CA 0.718 56.987 56.287 -0.030 0.000 0.952 134 K CB 0.305 32.788 32.500 -0.029 0.000 0.753 134 K HN 0.338 nan 8.250 nan 0.000 0.466 135 K N 0.031 120.408 120.400 -0.039 0.000 2.365 135 K HA -0.058 4.262 4.320 -0.001 0.000 0.199 135 K C 0.797 177.366 176.600 -0.051 0.000 1.045 135 K CA 0.075 56.333 56.287 -0.048 0.000 0.962 135 K CB -0.216 32.256 32.500 -0.046 0.000 0.759 135 K HN 0.155 nan 8.250 nan 0.000 0.469 136 C N 2.264 121.539 119.300 -0.042 0.000 2.523 136 C HA 0.017 4.476 4.460 -0.001 0.000 0.406 136 C C 0.432 175.391 174.990 -0.052 0.000 1.449 136 C CA -0.508 58.485 59.018 -0.042 0.000 1.588 136 C CB -1.070 26.651 27.740 -0.032 0.000 2.514 136 C HN 0.266 nan 8.230 nan 0.000 0.606 137 L N 7.357 128.544 121.223 -0.060 0.000 2.261 137 L HA 0.325 4.664 4.340 -0.001 0.000 0.289 137 L C 0.525 177.342 176.870 -0.089 0.000 1.059 137 L CA 0.284 55.082 54.840 -0.069 0.000 0.816 137 L CB 0.411 42.426 42.059 -0.074 0.000 1.191 137 L HN 0.703 nan 8.230 nan 0.000 0.431 138 E N 2.019 122.171 120.200 -0.081 0.000 2.338 138 E HA 0.166 4.516 4.350 -0.001 0.000 0.272 138 E C -0.025 176.484 176.600 -0.150 0.000 1.029 138 E CA -0.466 55.876 56.400 -0.096 0.000 0.872 138 E CB 0.887 30.550 29.700 -0.062 0.000 1.015 138 E HN 0.595 nan 8.360 nan 0.000 0.417 139 S N 1.379 116.941 115.700 -0.230 0.000 2.560 139 S HA -0.039 4.431 4.470 -0.001 0.000 0.284 139 S C 1.007 175.505 174.600 -0.171 0.000 1.327 139 S CA -0.842 57.139 58.200 -0.366 0.000 1.055 139 S CB 0.771 63.613 63.200 -0.597 0.000 0.868 139 S HN 0.674 nan 8.310 nan 0.000 0.506 140 C N 2.503 121.719 119.300 -0.141 0.000 2.432 140 C HA -0.080 4.379 4.460 -0.001 0.000 0.277 140 C C 3.005 177.987 174.990 -0.013 0.000 1.249 140 C CA 1.187 60.175 59.018 -0.050 0.000 1.725 140 C CB -1.873 25.853 27.740 -0.023 0.000 2.028 140 C HN 1.029 nan 8.230 nan 0.000 0.477 141 T N 1.644 116.206 114.554 0.014 0.000 2.708 141 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 141 T C -0.326 174.384 174.700 0.017 0.000 1.037 141 T CA 1.875 63.992 62.100 0.028 0.000 1.146 141 T CB -1.406 67.493 68.868 0.052 0.000 0.865 141 T HN 0.407 nan 8.240 nan 0.000 0.435 142 P HA -0.073 nan 4.420 nan 0.000 0.215 142 P C 1.431 178.725 177.300 -0.009 0.000 1.153 142 P CA 1.143 64.249 63.100 0.009 0.000 0.853 142 P CB -0.018 31.691 31.700 0.015 0.000 0.788 143 K N -0.296 120.090 120.400 -0.024 0.000 2.057 143 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 143 K C 2.222 178.800 176.600 -0.037 0.000 1.049 143 K CA 1.762 58.027 56.287 -0.036 0.000 0.931 143 K CB -1.014 31.459 32.500 -0.045 0.000 0.714 143 K HN 0.072 nan 8.250 nan 0.000 0.440 144 G N 1.349 110.134 108.800 -0.025 0.000 2.422 144 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.218 144 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.218 144 G C 1.491 176.384 174.900 -0.012 0.000 1.146 144 G CA 0.892 45.979 45.100 -0.020 0.000 0.769 144 G HN 0.262 nan 8.290 nan 0.000 0.547 145 I N 0.598 121.164 120.570 -0.006 0.000 2.179 145 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 145 I C 2.844 178.958 176.117 -0.005 0.000 1.088 145 I CA 0.908 62.206 61.300 -0.004 0.000 1.357 145 I CB -0.175 37.824 38.000 -0.001 0.000 1.051 145 I HN 0.099 nan 8.210 nan 0.000 0.409 146 M N -0.113 119.481 119.600 -0.010 0.000 2.117 146 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 146 M C 2.444 178.739 176.300 -0.009 0.000 1.065 146 M CA 1.839 57.133 55.300 -0.009 0.000 1.114 146 M CB -1.775 30.816 32.600 -0.015 0.000 1.361 146 M HN 0.210 nan 8.290 nan 0.000 0.408 147 T N 1.125 115.663 114.554 -0.026 0.000 2.720 147 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 147 T C 1.979 176.692 174.700 0.021 0.000 1.037 147 T CA 1.449 63.528 62.100 -0.034 0.000 1.144 147 T CB -0.186 68.629 68.868 -0.088 0.000 0.864 147 T HN 0.337 nan 8.240 nan 0.000 0.444 148 M N 0.417 120.042 119.600 0.041 0.000 2.080 148 M HA -0.073 4.406 4.480 -0.001 0.000 0.260 148 M C 2.253 178.638 176.300 0.142 0.000 1.068 148 M CA 1.715 57.078 55.300 0.105 0.000 1.109 148 M CB -0.663 31.953 32.600 0.027 0.000 1.342 148 M HN 0.206 nan 8.290 nan 0.000 0.405 149 L N -0.856 120.407 121.223 0.066 0.000 2.046 149 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 149 L C 2.698 179.619 176.870 0.085 0.000 1.077 149 L CA 1.281 56.161 54.840 0.066 0.000 0.747 149 L CB -0.657 41.419 42.059 0.027 0.000 0.896 149 L HN 0.316 nan 8.230 nan 0.000 0.432 150 R N 0.083 120.616 120.500 0.055 0.000 2.066 150 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 150 R C 2.199 178.522 176.300 0.038 0.000 1.131 150 R CA 1.230 57.351 56.100 0.035 0.000 0.955 150 R CB 0.031 30.334 30.300 0.005 0.000 0.851 150 R HN 0.263 nan 8.270 nan 0.000 0.432 151 E N -0.408 119.823 120.200 0.050 0.000 2.208 151 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 151 E C 1.174 177.718 176.600 -0.094 0.000 0.988 151 E CA 0.980 57.371 56.400 -0.015 0.000 0.828 151 E CB 0.029 29.722 29.700 -0.011 0.000 0.763 151 E HN 0.482 nan 8.360 nan 0.000 0.478 152 Y N 0.034 120.330 120.300 -0.006 0.000 2.461 152 Y HA 0.185 4.735 4.550 -0.001 0.000 0.277 152 Y C 1.454 177.354 175.900 -0.000 0.000 1.182 152 Y CA 0.496 58.596 58.100 -0.000 0.000 1.276 152 Y CB 0.554 39.015 38.460 0.003 0.000 1.087 152 Y HN 0.101 nan 8.280 nan 0.000 0.519 153 G N 0.746 109.601 108.800 0.091 0.000 2.176 153 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 153 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 153 G C -0.149 174.789 174.900 0.063 0.000 1.024 153 G CA -0.065 45.068 45.100 0.054 0.000 0.755 153 G HN 0.128 nan 8.290 nan 0.000 0.507 154 I N 0.586 121.203 120.570 0.078 0.000 2.396 154 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 154 I C 0.988 177.127 176.117 0.037 0.000 1.056 154 I CA -0.855 60.478 61.300 0.055 0.000 1.365 154 I CB 1.038 39.068 38.000 0.049 0.000 1.407 154 I HN 0.217 nan 8.210 nan 0.000 0.509 155 K N 4.839 125.258 120.400 0.031 0.000 2.412 155 K HA 0.068 4.388 4.320 -0.001 0.000 0.284 155 K C 0.991 177.606 176.600 0.025 0.000 1.046 155 K CA 0.237 56.539 56.287 0.026 0.000 0.999 155 K CB 0.692 33.207 32.500 0.025 0.000 0.941 155 K HN 0.823 nan 8.250 nan 0.000 0.474 156 T N 0.163 114.730 114.554 0.023 0.000 3.018 156 T HA 0.007 4.356 4.350 -0.001 0.000 0.246 156 T C 0.529 175.246 174.700 0.028 0.000 1.026 156 T CA -0.262 61.852 62.100 0.023 0.000 1.081 156 T CB -0.042 68.837 68.868 0.018 0.000 0.970 156 T HN 0.665 nan 8.240 nan 0.000 0.475 157 E N 1.619 121.834 120.200 0.024 0.000 2.493 157 E HA 0.316 4.666 4.350 -0.001 0.000 0.255 157 E C 1.288 177.906 176.600 0.031 0.000 0.999 157 E CA 0.723 57.138 56.400 0.025 0.000 0.934 157 E CB -0.406 29.306 29.700 0.019 0.000 0.940 157 E HN 0.618 nan 8.360 nan 0.000 0.473 158 G N 2.853 111.675 108.800 0.037 0.000 2.189 158 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.267 158 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.267 158 G C 0.366 175.303 174.900 0.062 0.000 0.975 158 G CA 0.292 45.417 45.100 0.043 0.000 0.644 158 G HN 0.864 nan 8.290 nan 0.000 0.537 159 A N -0.496 122.364 122.820 0.066 0.000 2.407 159 A HA 0.540 4.860 4.320 -0.001 0.000 0.248 159 A C -0.026 177.648 177.584 0.150 0.000 1.082 159 A CA -0.074 52.014 52.037 0.085 0.000 0.785 159 A CB 0.370 19.402 19.000 0.053 0.000 1.020 159 A HN 1.255 nan 8.150 nan 0.000 0.489 160 Y N 1.830 122.138 120.300 0.013 0.000 2.425 160 Y HA 0.487 5.036 4.550 -0.001 0.000 0.347 160 Y C 0.214 176.124 175.900 0.017 0.000 0.976 160 Y CA -0.970 57.140 58.100 0.017 0.000 1.190 160 Y CB 0.304 38.776 38.460 0.020 0.000 1.136 160 Y HN 0.781 nan 8.280 nan 0.000 0.517 161 A N 6.172 128.843 122.820 -0.249 0.000 2.304 161 A HA 0.751 5.071 4.320 -0.001 0.000 0.323 161 A C -1.469 175.843 177.584 -0.453 0.000 1.195 161 A CA -0.646 51.219 52.037 -0.287 0.000 0.826 161 A CB 0.769 19.710 19.000 -0.099 0.000 1.184 161 A HN 0.520 nan 8.150 nan 0.000 0.496 162 V N 3.122 122.805 119.914 -0.386 0.000 2.448 162 V HA 0.429 4.548 4.120 -0.001 0.000 0.295 162 V C -0.400 175.614 176.094 -0.134 0.000 1.025 162 V CA -0.533 61.598 62.300 -0.281 0.000 0.859 162 V CB 1.641 33.304 31.823 -0.266 0.000 0.988 162 V HN 0.628 nan 8.190 nan 0.000 0.431 163 V N 5.592 125.453 119.914 -0.088 0.000 2.357 163 V HA 0.387 4.506 4.120 -0.001 0.000 0.284 163 V C -0.161 175.920 176.094 -0.022 0.000 1.018 163 V CA -0.552 61.724 62.300 -0.040 0.000 0.841 163 V CB 1.874 33.685 31.823 -0.020 0.000 0.991 163 V HN 0.628 nan 8.190 nan 0.000 0.437 164 V N 4.359 124.273 119.914 0.001 0.000 2.318 164 V HA 0.877 4.997 4.120 -0.001 0.000 0.271 164 V C 0.600 176.706 176.094 0.020 0.000 1.030 164 V CA 0.220 62.535 62.300 0.024 0.000 0.844 164 V CB 0.580 32.449 31.823 0.077 0.000 1.015 164 V HN 1.227 nan 8.190 nan 0.000 0.460 165 G N 3.962 112.775 108.800 0.022 0.000 3.187 165 G HA2 0.372 4.331 3.960 -0.001 0.000 0.682 165 G HA3 0.372 4.331 3.960 -0.001 0.000 0.682 165 G C -0.336 174.591 174.900 0.046 0.000 1.266 165 G CA -0.282 44.829 45.100 0.018 0.000 0.902 165 G HN 1.351 nan 8.290 nan 0.000 0.589 166 A N 1.679 124.539 122.820 0.066 0.000 2.911 166 A HA 0.740 5.060 4.320 -0.001 0.000 0.304 166 A C 1.135 178.736 177.584 0.029 0.000 1.144 166 A CA 0.840 52.919 52.037 0.069 0.000 0.988 166 A CB -0.398 18.675 19.000 0.122 0.000 1.141 166 A HN 2.296 nan 8.150 nan 0.000 0.552 167 S N -0.281 115.427 115.700 0.014 0.000 2.603 167 S HA 0.149 4.618 4.470 -0.001 0.000 0.268 167 S C 0.779 175.381 174.600 0.003 0.000 1.317 167 S CA -0.417 57.779 58.200 -0.007 0.000 1.012 167 S CB 0.621 63.809 63.200 -0.021 0.000 0.926 167 S HN 0.386 nan 8.310 nan 0.000 0.539 168 N N 0.832 119.519 118.700 -0.021 0.000 2.223 168 N HA -0.103 4.636 4.740 -0.001 0.000 0.185 168 N C 1.826 177.356 175.510 0.033 0.000 1.016 168 N CA 1.486 54.534 53.050 -0.003 0.000 0.863 168 N CB -0.829 37.627 38.487 -0.053 0.000 0.983 168 N HN 0.704 nan 8.380 nan 0.000 0.429 169 V N -2.600 117.287 119.914 -0.046 0.000 2.719 169 V HA 0.037 4.157 4.120 -0.001 0.000 0.252 169 V C 1.763 177.965 176.094 0.180 0.000 1.065 169 V CA 0.966 63.269 62.300 0.005 0.000 1.086 169 V CB -0.167 31.564 31.823 -0.154 0.000 0.700 169 V HN 0.010 nan 8.190 nan 0.000 0.467 170 V N 0.164 120.133 119.914 0.092 0.000 3.279 170 V HA 0.396 4.515 4.120 -0.001 0.000 0.213 170 V C 2.535 178.664 176.094 0.059 0.000 1.335 170 V CA 0.924 63.273 62.300 0.081 0.000 1.317 170 V CB -0.402 31.450 31.823 0.049 0.000 1.209 170 V HN 0.384 nan 8.190 nan 0.000 0.525 171 G N 0.583 109.408 108.800 0.042 0.000 2.421 171 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 171 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 171 G C 1.497 176.421 174.900 0.041 0.000 1.171 171 G CA 1.126 46.247 45.100 0.035 0.000 0.775 171 G HN 0.454 nan 8.290 nan 0.000 0.543 172 K N 0.555 120.983 120.400 0.048 0.000 2.025 172 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 172 K C -0.092 176.538 176.600 0.050 0.000 1.049 172 K CA 1.316 57.632 56.287 0.048 0.000 0.933 172 K CB -0.609 31.920 32.500 0.048 0.000 0.714 172 K HN 0.277 nan 8.250 nan 0.000 0.438 173 P HA -0.129 nan 4.420 nan 0.000 0.217 173 P C 1.692 179.013 177.300 0.034 0.000 1.150 173 P CA 0.955 64.088 63.100 0.055 0.000 0.832 173 P CB 0.001 31.746 31.700 0.076 0.000 0.787 174 V N 0.140 120.074 119.914 0.034 0.000 2.427 174 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 174 V C 2.391 178.493 176.094 0.014 0.000 1.051 174 V CA 2.287 64.599 62.300 0.020 0.000 1.048 174 V CB -1.148 30.686 31.823 0.017 0.000 0.666 174 V HN 0.095 nan 8.190 nan 0.000 0.456 175 S N -0.568 115.143 115.700 0.018 0.000 2.368 175 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 175 S C 1.885 176.496 174.600 0.019 0.000 1.030 175 S CA 1.293 59.502 58.200 0.015 0.000 0.999 175 S CB -0.280 62.933 63.200 0.021 0.000 0.844 175 S HN 0.597 nan 8.310 nan 0.000 0.459 176 Q N 0.944 120.757 119.800 0.022 0.000 2.119 176 Q HA 0.094 4.434 4.340 -0.001 0.000 0.201 176 Q C 2.266 178.274 176.000 0.015 0.000 0.972 176 Q CA 0.867 56.682 55.803 0.021 0.000 0.847 176 Q CB -0.634 28.118 28.738 0.023 0.000 0.903 176 Q HN 0.499 nan 8.270 nan 0.000 0.433 177 L N 0.073 121.302 121.223 0.011 0.000 2.046 177 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 177 L C 2.401 179.275 176.870 0.006 0.000 1.077 177 L CA 0.853 55.696 54.840 0.005 0.000 0.747 177 L CB -0.485 41.574 42.059 -0.000 0.000 0.896 177 L HN 0.180 nan 8.230 nan 0.000 0.432 178 L N -0.875 120.352 121.223 0.008 0.000 2.046 178 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 178 L C 2.526 179.406 176.870 0.016 0.000 1.077 178 L CA 0.737 55.582 54.840 0.009 0.000 0.747 178 L CB -0.408 41.653 42.059 0.004 0.000 0.896 178 L HN 0.242 nan 8.230 nan 0.000 0.432 179 L N 0.150 121.385 121.223 0.019 0.000 2.046 179 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 179 L C 2.206 179.087 176.870 0.019 0.000 1.077 179 L CA 1.776 56.630 54.840 0.024 0.000 0.747 179 L CB -0.765 41.309 42.059 0.026 0.000 0.896 179 L HN 0.243 nan 8.230 nan 0.000 0.432 180 N N 0.164 118.873 118.700 0.014 0.000 2.289 180 N HA -0.079 4.661 4.740 -0.001 0.000 0.184 180 N C 1.544 177.060 175.510 0.010 0.000 1.016 180 N CA 1.272 54.328 53.050 0.010 0.000 0.872 180 N CB -0.356 38.134 38.487 0.006 0.000 0.973 180 N HN 0.513 nan 8.380 nan 0.000 0.433 181 A N 0.357 123.184 122.820 0.010 0.000 2.278 181 A HA 0.116 4.436 4.320 -0.001 0.000 0.212 181 A C 0.577 178.171 177.584 0.016 0.000 1.213 181 A CA 0.133 52.176 52.037 0.011 0.000 0.840 181 A CB -0.216 18.789 19.000 0.009 0.000 0.866 181 A HN 0.282 nan 8.150 nan 0.000 0.489 182 K N -2.803 117.609 120.400 0.020 0.000 3.467 182 K HA -0.158 4.162 4.320 -0.001 0.000 0.309 182 K C 0.304 176.925 176.600 0.034 0.000 1.350 182 K CA 0.393 56.695 56.287 0.024 0.000 0.934 182 K CB -2.488 30.024 32.500 0.020 0.000 1.312 182 K HN 0.747 nan 8.250 nan 0.000 0.461 183 A N 1.096 123.938 122.820 0.037 0.000 2.371 183 A HA 0.417 4.737 4.320 -0.001 0.000 0.257 183 A C 0.451 178.079 177.584 0.074 0.000 1.089 183 A CA 0.116 52.186 52.037 0.055 0.000 0.794 183 A CB 0.449 19.473 19.000 0.040 0.000 1.029 183 A HN 0.148 nan 8.150 nan 0.000 0.488 184 T N 1.760 116.387 114.554 0.121 0.000 2.814 184 T HA 0.447 4.796 4.350 -0.001 0.000 0.297 184 T C -0.192 174.639 174.700 0.218 0.000 0.956 184 T CA 0.043 62.245 62.100 0.170 0.000 1.123 184 T CB 0.234 69.222 68.868 0.200 0.000 0.902 184 T HN 0.431 nan 8.240 nan 0.000 0.528 185 V N 3.961 123.967 119.914 0.153 0.000 2.540 185 V HA 0.473 4.592 4.120 -0.001 0.000 0.302 185 V C 0.220 176.376 176.094 0.102 0.000 1.035 185 V CA -0.864 61.487 62.300 0.085 0.000 0.873 185 V CB 2.202 34.047 31.823 0.037 0.000 0.992 185 V HN 0.898 nan 8.190 nan 0.000 0.428 186 T N 2.842 117.424 114.554 0.046 0.000 2.797 186 T HA 0.488 4.837 4.350 -0.001 0.000 0.279 186 T C -0.083 174.586 174.700 -0.051 0.000 0.991 186 T CA -0.327 61.783 62.100 0.016 0.000 0.979 186 T CB 1.379 70.266 68.868 0.031 0.000 0.943 186 T HN 0.692 nan 8.240 nan 0.000 0.444 187 T N 2.915 117.447 114.554 -0.036 0.000 2.772 187 T HA 0.462 4.812 4.350 -0.001 0.000 0.288 187 T C -0.085 174.576 174.700 -0.066 0.000 0.994 187 T CA -0.494 61.596 62.100 -0.016 0.000 0.951 187 T CB 0.113 69.009 68.868 0.046 0.000 0.933 187 T HN 0.672 nan 8.240 nan 0.000 0.447 188 C N 3.402 122.636 119.300 -0.109 0.000 2.401 188 C HA 0.957 5.416 4.460 -0.001 0.000 0.356 188 C C 0.182 175.095 174.990 -0.129 0.000 1.192 188 C CA -0.613 58.253 59.018 -0.254 0.000 2.028 188 C CB 0.550 28.183 27.740 -0.177 0.000 2.344 188 C HN 1.194 nan 8.230 nan 0.000 0.525 189 H N -1.456 117.621 119.070 0.012 0.000 3.001 189 H HA 0.430 4.985 4.556 -0.001 0.000 0.266 189 H C 0.590 175.877 175.328 -0.067 0.000 1.532 189 H CA -0.891 55.148 56.048 -0.015 0.000 1.187 189 H CB 0.124 29.908 29.762 0.036 0.000 1.881 189 H HN 0.447 nan 8.280 nan 0.000 0.643 190 R N -0.052 120.461 120.500 0.022 0.000 2.285 190 R HA 0.034 4.374 4.340 -0.001 0.000 0.213 190 R C -0.152 175.946 176.300 -0.336 0.000 1.068 190 R CA 1.641 57.577 56.100 -0.273 0.000 1.004 190 R CB -0.367 29.628 30.300 -0.508 0.000 0.873 190 R HN 0.342 nan 8.270 nan 0.000 0.467 191 F N 1.194 121.344 119.950 0.332 0.000 2.727 191 F HA 0.249 4.776 4.527 0.001 0.000 0.302 191 F C 0.467 176.341 175.800 0.123 0.000 1.097 191 F CA -0.218 57.918 58.000 0.227 0.000 1.330 191 F CB 0.316 39.464 39.000 0.245 0.000 1.084 191 F HN -0.204 nan 8.300 nan 0.000 0.578 192 T N 1.582 116.186 114.554 0.082 0.000 2.888 192 T HA 0.226 4.576 4.350 -0.001 0.000 0.301 192 T C 0.657 175.402 174.700 0.074 0.000 1.001 192 T CA -0.051 62.030 62.100 -0.031 0.000 1.147 192 T CB 0.513 69.273 68.868 -0.179 0.000 0.931 192 T HN 0.204 nan 8.240 nan 0.000 0.541 193 T N 0.564 115.181 114.554 0.105 0.000 2.907 193 T HA 0.340 4.689 4.350 -0.001 0.000 0.284 193 T C -0.224 174.536 174.700 0.099 0.000 1.004 193 T CA -1.018 61.139 62.100 0.096 0.000 1.063 193 T CB 0.698 69.618 68.868 0.088 0.000 0.992 193 T HN 0.592 nan 8.240 nan 0.000 0.483 194 D N 0.568 121.005 120.400 0.061 0.000 2.735 194 D HA -0.139 4.500 4.640 -0.001 0.000 0.235 194 D C 0.833 177.165 176.300 0.053 0.000 1.175 194 D CA 0.322 54.338 54.000 0.026 0.000 0.683 194 D CB -0.821 39.967 40.800 -0.020 0.000 1.008 194 D HN 0.563 nan 8.370 nan 0.000 0.416 195 L N 1.133 122.415 121.223 0.098 0.000 2.013 195 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 195 L C 2.359 179.290 176.870 0.101 0.000 1.073 195 L CA 2.515 57.444 54.840 0.149 0.000 0.753 195 L CB -0.373 41.758 42.059 0.120 0.000 0.890 195 L HN 0.260 nan 8.230 nan 0.000 0.432 196 K N -0.686 119.727 120.400 0.023 0.000 2.152 196 K HA -0.192 4.128 4.320 -0.001 0.000 0.206 196 K C 2.089 178.671 176.600 -0.030 0.000 1.048 196 K CA 1.537 57.817 56.287 -0.012 0.000 0.933 196 K CB -0.232 32.246 32.500 -0.036 0.000 0.721 196 K HN 0.666 nan 8.250 nan 0.000 0.447 197 S N -0.297 115.347 115.700 -0.094 0.000 2.442 197 S HA -0.149 4.320 4.470 -0.001 0.000 0.236 197 S C 1.619 176.096 174.600 -0.205 0.000 1.007 197 S CA 0.751 58.844 58.200 -0.177 0.000 0.965 197 S CB -0.454 62.585 63.200 -0.269 0.000 0.773 197 S HN 0.418 nan 8.310 nan 0.000 0.504 198 H N 1.822 120.922 119.070 0.050 0.000 2.337 198 H HA 0.070 4.625 4.556 -0.001 0.000 0.311 198 H C 2.909 178.272 175.328 0.058 0.000 1.054 198 H CA 1.907 58.008 56.048 0.089 0.000 1.385 198 H CB -1.103 28.698 29.762 0.065 0.000 1.437 198 H HN 0.682 nan 8.280 nan 0.000 0.553 199 T N 0.116 114.756 114.554 0.143 0.000 2.788 199 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 199 T C 2.118 176.835 174.700 0.028 0.000 1.044 199 T CA 2.081 64.213 62.100 0.053 0.000 1.139 199 T CB -1.017 67.868 68.868 0.028 0.000 0.867 199 T HN 0.449 nan 8.240 nan 0.000 0.454 200 T N -0.259 114.311 114.554 0.027 0.000 3.025 200 T HA 0.046 4.395 4.350 -0.001 0.000 0.270 200 T C 1.636 176.363 174.700 0.046 0.000 1.126 200 T CA 0.515 62.625 62.100 0.016 0.000 1.105 200 T CB -0.296 68.570 68.868 -0.002 0.000 0.884 200 T HN 0.294 nan 8.240 nan 0.000 0.522 201 K N 1.178 121.639 120.400 0.103 0.000 2.374 201 K HA 0.461 4.780 4.320 -0.001 0.000 0.196 201 K C 0.874 177.605 176.600 0.217 0.000 1.023 201 K CA 0.124 56.517 56.287 0.177 0.000 1.103 201 K CB 0.204 32.864 32.500 0.266 0.000 0.848 201 K HN 0.513 nan 8.250 nan 0.000 0.528 202 A N 2.080 124.937 122.820 0.061 0.000 2.409 202 A HA 0.087 4.407 4.320 -0.001 0.000 0.267 202 A C 0.600 178.175 177.584 -0.014 0.000 1.127 202 A CA -0.246 51.736 52.037 -0.093 0.000 0.795 202 A CB 0.290 19.182 19.000 -0.179 0.000 1.061 202 A HN 0.073 nan 8.150 nan 0.000 0.502 203 D N 1.487 121.894 120.400 0.012 0.000 2.183 203 D HA 0.002 4.642 4.640 -0.001 0.000 0.203 203 D C 0.235 176.522 176.300 -0.021 0.000 0.969 203 D CA 1.534 55.544 54.000 0.015 0.000 0.842 203 D CB 0.165 40.992 40.800 0.045 0.000 0.957 203 D HN 0.575 nan 8.370 nan 0.000 0.484 204 I N 1.193 121.728 120.570 -0.058 0.000 2.447 204 I HA 0.206 4.376 4.170 -0.001 0.000 0.287 204 I C -1.127 174.936 176.117 -0.091 0.000 1.023 204 I CA -0.853 60.412 61.300 -0.059 0.000 1.083 204 I CB 2.606 40.579 38.000 -0.045 0.000 1.245 204 I HN -0.224 nan 8.210 nan 0.000 0.434 205 L N 8.281 129.465 121.223 -0.065 0.000 2.319 205 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 205 L C -0.915 175.933 176.870 -0.037 0.000 1.005 205 L CA -0.306 54.497 54.840 -0.061 0.000 0.828 205 L CB 1.044 43.076 42.059 -0.045 0.000 1.227 205 L HN 0.315 nan 8.230 nan 0.000 0.415 206 I N 6.380 126.930 120.570 -0.034 0.000 2.354 206 I HA 0.419 4.588 4.170 -0.001 0.000 0.292 206 I C -0.406 175.713 176.117 0.004 0.000 0.989 206 I CA -0.639 60.653 61.300 -0.014 0.000 1.188 206 I CB 1.615 39.605 38.000 -0.015 0.000 1.342 206 I HN 0.208 nan 8.210 nan 0.000 0.457 207 V N 5.430 125.355 119.914 0.019 0.000 2.409 207 V HA 0.737 4.856 4.120 -0.001 0.000 0.291 207 V C 0.326 176.440 176.094 0.033 0.000 1.020 207 V CA -0.553 61.772 62.300 0.042 0.000 0.848 207 V CB 1.508 33.373 31.823 0.070 0.000 0.990 207 V HN 0.879 nan 8.190 nan 0.000 0.430 208 A N 4.013 126.846 122.820 0.022 0.000 3.409 208 A HA 0.602 4.921 4.320 -0.001 0.000 0.282 208 A C 0.223 177.794 177.584 -0.023 0.000 1.064 208 A CA 0.216 52.256 52.037 0.005 0.000 0.889 208 A CB 0.969 19.975 19.000 0.009 0.000 1.251 208 A HN 1.250 nan 8.150 nan 0.000 0.538 209 V N -2.468 117.418 119.914 -0.047 0.000 3.612 209 V HA 0.539 4.658 4.120 -0.001 0.000 0.268 209 V C 1.172 177.191 176.094 -0.125 0.000 1.365 209 V CA 0.565 62.787 62.300 -0.130 0.000 1.044 209 V CB -0.360 31.296 31.823 -0.279 0.000 0.820 209 V HN 1.972 nan 8.190 nan 0.000 0.444 210 G N 1.214 109.975 108.800 -0.065 0.000 2.295 210 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.287 210 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.287 210 G C -0.125 174.741 174.900 -0.058 0.000 1.055 210 G CA 0.748 45.822 45.100 -0.044 0.000 0.922 210 G HN 0.698 nan 8.290 nan 0.000 0.503 211 K N 0.857 121.224 120.400 -0.055 0.000 2.613 211 K HA 0.403 4.722 4.320 -0.001 0.000 0.248 211 K C -2.543 174.099 176.600 0.070 0.000 0.959 211 K CA -2.038 54.230 56.287 -0.031 0.000 0.855 211 K CB 2.979 35.382 32.500 -0.162 0.000 1.143 211 K HN 0.039 nan 8.250 nan 0.000 0.437 212 P HA -0.026 nan 4.420 nan 0.000 0.268 212 P C -0.579 176.782 177.300 0.102 0.000 1.204 212 P CA 0.129 63.268 63.100 0.066 0.000 0.768 212 P CB 0.449 32.174 31.700 0.041 0.000 0.842 213 N N 0.416 119.174 118.700 0.097 0.000 2.714 213 N HA -0.242 4.498 4.740 -0.001 0.000 0.250 213 N C 0.433 176.006 175.510 0.106 0.000 1.117 213 N CA 0.523 53.626 53.050 0.087 0.000 0.719 213 N CB -1.989 36.532 38.487 0.057 0.000 1.081 213 N HN 0.451 nan 8.380 nan 0.000 0.557 214 F N 0.898 120.851 119.950 0.005 0.000 2.134 214 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 214 F C 1.038 176.838 175.800 -0.000 0.000 1.097 214 F CA 0.991 58.991 58.000 0.000 0.000 1.264 214 F CB 0.243 39.241 39.000 -0.004 0.000 1.001 214 F HN 0.038 nan 8.300 nan 0.000 0.479 215 I N 2.701 123.214 120.570 -0.094 0.000 2.312 215 I HA 0.124 4.294 4.170 -0.001 0.000 0.291 215 I C 0.398 176.442 176.117 -0.122 0.000 1.031 215 I CA -0.037 61.161 61.300 -0.170 0.000 1.293 215 I CB 0.078 38.063 38.000 -0.024 0.000 1.403 215 I HN 0.086 nan 8.210 nan 0.000 0.484 216 T N 2.313 116.767 114.554 -0.167 0.000 2.912 216 T HA 0.533 4.883 4.350 -0.001 0.000 0.280 216 T C 1.335 175.981 174.700 -0.091 0.000 0.989 216 T CA -0.340 61.694 62.100 -0.110 0.000 0.995 216 T CB 1.900 70.697 68.868 -0.119 0.000 1.077 216 T HN 0.539 nan 8.240 nan 0.000 0.531 217 A N 1.269 124.046 122.820 -0.072 0.000 1.948 217 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 217 A C 1.960 179.507 177.584 -0.062 0.000 1.177 217 A CA 1.934 53.932 52.037 -0.066 0.000 0.636 217 A CB -1.077 17.889 19.000 -0.058 0.000 0.815 217 A HN 0.984 nan 8.150 nan 0.000 0.449 218 D N -0.895 119.466 120.400 -0.065 0.000 2.371 218 D HA -0.075 4.565 4.640 -0.001 0.000 0.221 218 D C 1.456 177.719 176.300 -0.062 0.000 0.986 218 D CA 0.777 54.742 54.000 -0.058 0.000 0.899 218 D CB -0.352 40.413 40.800 -0.057 0.000 0.902 218 D HN 0.546 nan 8.370 nan 0.000 0.530 219 M N 0.174 119.729 119.600 -0.076 0.000 2.382 219 M HA 0.147 4.626 4.480 -0.001 0.000 0.247 219 M C -0.123 176.147 176.300 -0.050 0.000 1.104 219 M CA 0.042 55.298 55.300 -0.074 0.000 1.030 219 M CB 1.453 33.980 32.600 -0.122 0.000 1.424 219 M HN -0.217 nan 8.290 nan 0.000 0.486 220 V N 0.686 120.571 119.914 -0.048 0.000 2.628 220 V HA 0.308 4.428 4.120 -0.001 0.000 0.306 220 V C -0.102 175.973 176.094 -0.031 0.000 1.045 220 V CA -1.189 61.088 62.300 -0.039 0.000 0.905 220 V CB 2.126 33.919 31.823 -0.050 0.000 0.997 220 V HN 0.102 nan 8.190 nan 0.000 0.436 221 K N 2.351 122.739 120.400 -0.020 0.000 2.237 221 K HA 0.184 4.503 4.320 -0.001 0.000 0.270 221 K C 0.305 176.893 176.600 -0.020 0.000 1.015 221 K CA -0.421 55.859 56.287 -0.012 0.000 0.949 221 K CB 0.686 33.189 32.500 0.006 0.000 0.976 221 K HN 0.753 nan 8.250 nan 0.000 0.472 222 E N 1.971 122.160 120.200 -0.018 0.000 2.465 222 E HA -0.045 4.304 4.350 -0.001 0.000 0.260 222 E C 0.364 176.954 176.600 -0.016 0.000 0.980 222 E CA 1.428 57.815 56.400 -0.021 0.000 0.927 222 E CB 0.388 30.078 29.700 -0.017 0.000 0.934 222 E HN 0.876 nan 8.360 nan 0.000 0.459 223 G N 2.894 111.681 108.800 -0.022 0.000 2.148 223 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.254 223 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.254 223 G C 0.405 175.295 174.900 -0.015 0.000 0.981 223 G CA 0.368 45.458 45.100 -0.016 0.000 0.670 223 G HN 0.834 nan 8.290 nan 0.000 0.528 224 A N -0.603 122.203 122.820 -0.023 0.000 2.425 224 A HA 0.641 4.960 4.320 -0.001 0.000 0.242 224 A C 0.588 178.153 177.584 -0.031 0.000 1.077 224 A CA 0.411 52.434 52.037 -0.024 0.000 0.781 224 A CB 0.927 19.909 19.000 -0.030 0.000 1.020 224 A HN 1.151 nan 8.150 nan 0.000 0.494 225 V N 2.909 122.806 119.914 -0.029 0.000 2.383 225 V HA 0.363 4.483 4.120 -0.001 0.000 0.275 225 V C -0.224 175.846 176.094 -0.040 0.000 1.036 225 V CA -0.270 62.008 62.300 -0.035 0.000 0.889 225 V CB 1.122 32.929 31.823 -0.027 0.000 0.985 225 V HN 0.587 nan 8.190 nan 0.000 0.459 226 V N 6.452 126.340 119.914 -0.043 0.000 2.448 226 V HA 0.509 4.629 4.120 -0.001 0.000 0.295 226 V C -0.349 175.731 176.094 -0.022 0.000 1.025 226 V CA -0.539 61.742 62.300 -0.031 0.000 0.859 226 V CB 1.875 33.680 31.823 -0.029 0.000 0.988 226 V HN 0.582 nan 8.190 nan 0.000 0.431 227 I N 3.782 124.343 120.570 -0.016 0.000 2.355 227 I HA 0.424 4.594 4.170 -0.001 0.000 0.288 227 I C -0.450 175.672 176.117 0.009 0.000 0.999 227 I CA -0.387 60.907 61.300 -0.011 0.000 1.163 227 I CB 1.601 39.590 38.000 -0.018 0.000 1.316 227 I HN 0.569 nan 8.210 nan 0.000 0.454 228 D N 6.309 126.721 120.400 0.020 0.000 2.427 228 D HA 0.284 4.923 4.640 -0.001 0.000 0.226 228 D C 0.568 176.881 176.300 0.021 0.000 1.076 228 D CA -0.328 53.691 54.000 0.033 0.000 0.849 228 D CB 1.784 42.618 40.800 0.056 0.000 1.052 228 D HN 0.249 nan 8.370 nan 0.000 0.515 229 V N 2.667 122.594 119.914 0.021 0.000 3.608 229 V HA 0.245 4.364 4.120 -0.001 0.000 0.269 229 V C 1.569 177.672 176.094 0.015 0.000 1.245 229 V CA 0.160 62.471 62.300 0.017 0.000 1.138 229 V CB -0.208 31.626 31.823 0.018 0.000 0.841 229 V HN 0.612 nan 8.190 nan 0.000 0.451 230 G N 1.124 109.934 108.800 0.016 0.000 2.305 230 G HA2 0.391 4.350 3.960 -0.001 0.000 0.243 230 G HA3 0.391 4.350 3.960 -0.001 0.000 0.243 230 G C -0.320 174.576 174.900 -0.007 0.000 1.288 230 G CA 0.011 45.117 45.100 0.009 0.000 0.901 230 G HN 0.411 nan 8.290 nan 0.000 0.516 231 I N 2.903 123.466 120.570 -0.010 0.000 2.623 231 I HA 0.166 4.335 4.170 -0.001 0.000 0.275 231 I C -0.690 175.382 176.117 -0.075 0.000 1.108 231 I CA -0.766 60.502 61.300 -0.053 0.000 1.120 231 I CB 0.903 38.897 38.000 -0.009 0.000 1.249 231 I HN 0.320 nan 8.210 nan 0.000 0.500 232 N N 4.165 122.803 118.700 -0.104 0.000 2.425 232 N HA 0.322 5.061 4.740 -0.001 0.000 0.268 232 N C -0.622 174.797 175.510 -0.151 0.000 0.991 232 N CA -0.628 52.387 53.050 -0.058 0.000 0.931 232 N CB 1.265 39.744 38.487 -0.014 0.000 1.130 232 N HN 0.440 nan 8.380 nan 0.000 0.493 233 H N 0.286 119.363 119.070 0.012 0.000 2.782 233 H HA 0.365 4.920 4.556 -0.001 0.000 0.285 233 H C 0.119 175.451 175.328 0.006 0.000 1.093 233 H CA -0.418 55.634 56.048 0.008 0.000 1.410 233 H CB 0.482 30.248 29.762 0.007 0.000 1.439 233 H HN 0.259 nan 8.280 nan 0.000 0.469 234 V N -0.288 119.666 119.914 0.067 0.000 2.969 234 V HA 0.293 4.413 4.120 -0.001 0.000 0.304 234 V C -0.353 175.760 176.094 0.032 0.000 1.192 234 V CA -1.231 61.097 62.300 0.047 0.000 0.962 234 V CB 2.391 34.231 31.823 0.029 0.000 1.045 234 V HN 0.789 nan 8.190 nan 0.000 0.428 235 D N 2.611 123.028 120.400 0.029 0.000 2.737 235 D HA -0.175 4.465 4.640 -0.001 0.000 0.233 235 D C 1.317 177.629 176.300 0.021 0.000 1.155 235 D CA 2.273 56.286 54.000 0.021 0.000 0.667 235 D CB -1.200 39.608 40.800 0.015 0.000 1.060 235 D HN 2.236 nan 8.370 nan 0.000 0.427 236 G N -0.664 108.155 108.800 0.032 0.000 2.179 236 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.257 236 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.257 236 G C 0.299 175.217 174.900 0.030 0.000 1.010 236 G CA 1.177 46.298 45.100 0.034 0.000 0.736 236 G HN 0.605 nan 8.290 nan 0.000 0.513 237 K N -0.922 119.492 120.400 0.022 0.000 2.509 237 K HA 0.753 5.072 4.320 -0.001 0.000 0.266 237 K C -0.374 176.191 176.600 -0.057 0.000 0.987 237 K CA -1.042 55.238 56.287 -0.012 0.000 0.868 237 K CB 1.244 33.733 32.500 -0.018 0.000 1.421 237 K HN -0.003 nan 8.250 nan 0.000 0.444 238 I N 3.250 123.757 120.570 -0.105 0.000 2.339 238 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 238 I C -0.761 175.276 176.117 -0.133 0.000 0.994 238 I CA -0.873 60.306 61.300 -0.201 0.000 1.191 238 I CB 1.284 39.153 38.000 -0.219 0.000 1.343 238 I HN 0.244 nan 8.210 nan 0.000 0.458 239 V N 4.747 124.592 119.914 -0.116 0.000 2.823 239 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 239 V C 0.679 176.745 176.094 -0.046 0.000 1.072 239 V CA -0.679 61.582 62.300 -0.065 0.000 0.937 239 V CB 2.080 33.885 31.823 -0.029 0.000 1.013 239 V HN 0.884 nan 8.190 nan 0.000 0.430 240 G N 0.680 109.468 108.800 -0.021 0.000 2.621 240 G HA2 0.273 4.232 3.960 -0.001 0.000 0.271 240 G HA3 0.273 4.232 3.960 -0.001 0.000 0.271 240 G C 0.209 175.132 174.900 0.038 0.000 1.236 240 G CA -0.210 44.894 45.100 0.006 0.000 0.958 240 G HN 0.724 nan 8.290 nan 0.000 0.512 241 D N -1.266 119.167 120.400 0.055 0.000 2.347 241 D HA 0.016 4.655 4.640 -0.001 0.000 0.215 241 D C 0.922 177.298 176.300 0.127 0.000 0.976 241 D CA 0.476 54.534 54.000 0.098 0.000 0.884 241 D CB 0.352 41.207 40.800 0.091 0.000 0.915 241 D HN 0.016 nan 8.370 nan 0.000 0.526 242 V N 1.158 121.132 119.914 0.099 0.000 2.547 242 V HA 0.110 4.229 4.120 -0.001 0.000 0.299 242 V C 0.040 176.193 176.094 0.100 0.000 1.040 242 V CA -1.015 61.340 62.300 0.091 0.000 0.913 242 V CB 2.176 34.052 31.823 0.088 0.000 0.992 242 V HN -0.143 nan 8.190 nan 0.000 0.449 243 D N 2.806 123.245 120.400 0.066 0.000 2.470 243 D HA 0.056 4.695 4.640 -0.001 0.000 0.226 243 D C 0.775 177.137 176.300 0.103 0.000 1.196 243 D CA -0.125 53.919 54.000 0.072 0.000 0.979 243 D CB 0.147 40.962 40.800 0.024 0.000 1.059 243 D HN 0.468 nan 8.370 nan 0.000 0.515 244 F N 3.486 123.428 119.950 -0.014 0.000 2.095 244 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 244 F C 2.057 177.847 175.800 -0.017 0.000 1.104 244 F CA 1.821 59.811 58.000 -0.017 0.000 1.232 244 F CB 0.136 39.127 39.000 -0.016 0.000 0.987 244 F HN 0.396 nan 8.300 nan 0.000 0.475 245 A N 0.265 123.244 122.820 0.265 0.000 1.940 245 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 245 A C 2.309 179.890 177.584 -0.006 0.000 1.176 245 A CA 1.745 53.863 52.037 0.136 0.000 0.631 245 A CB -1.476 17.604 19.000 0.134 0.000 0.814 245 A HN 0.531 nan 8.150 nan 0.000 0.446 246 A N -0.455 122.360 122.820 -0.009 0.000 1.970 246 A HA 0.138 4.458 4.320 -0.001 0.000 0.216 246 A C 2.131 179.667 177.584 -0.080 0.000 1.170 246 A CA 1.752 53.767 52.037 -0.038 0.000 0.645 246 A CB -0.684 18.301 19.000 -0.025 0.000 0.816 246 A HN 1.171 nan 8.150 nan 0.000 0.447 247 V N -1.562 118.279 119.914 -0.122 0.000 3.565 247 V HA 0.028 4.147 4.120 -0.001 0.000 0.260 247 V C 1.900 177.861 176.094 -0.222 0.000 1.231 247 V CA 1.215 63.426 62.300 -0.147 0.000 1.100 247 V CB -0.531 31.217 31.823 -0.125 0.000 0.807 247 V HN 0.647 nan 8.190 nan 0.000 0.454 248 K N 2.628 122.816 120.400 -0.353 0.000 2.147 248 K HA -0.211 4.108 4.320 -0.001 0.000 0.205 248 K C 1.533 177.987 176.600 -0.243 0.000 1.049 248 K CA 2.055 58.069 56.287 -0.456 0.000 0.936 248 K CB -0.697 31.353 32.500 -0.751 0.000 0.722 248 K HN 0.605 nan 8.250 nan 0.000 0.446 249 D N 1.827 122.128 120.400 -0.164 0.000 2.349 249 D HA -0.133 4.507 4.640 -0.001 0.000 0.224 249 D C 1.284 177.534 176.300 -0.083 0.000 1.029 249 D CA 0.642 54.581 54.000 -0.103 0.000 0.879 249 D CB 0.213 40.970 40.800 -0.071 0.000 0.906 249 D HN 0.679 nan 8.370 nan 0.000 0.528 250 K N 0.165 120.508 120.400 -0.094 0.000 2.412 250 K HA 0.130 4.449 4.320 -0.001 0.000 0.202 250 K C 0.599 177.158 176.600 -0.068 0.000 1.102 250 K CA -0.221 56.023 56.287 -0.070 0.000 1.027 250 K CB 0.546 33.008 32.500 -0.062 0.000 0.931 250 K HN 0.054 nan 8.250 nan 0.000 0.557 251 V N -1.452 118.408 119.914 -0.090 0.000 2.863 251 V HA 0.598 4.718 4.120 -0.001 0.000 0.307 251 V C 1.289 177.346 176.094 -0.061 0.000 1.061 251 V CA -0.098 62.155 62.300 -0.078 0.000 1.024 251 V CB 1.382 33.145 31.823 -0.100 0.000 1.049 251 V HN 0.133 nan 8.190 nan 0.000 0.471 252 A N 2.489 125.283 122.820 -0.042 0.000 1.970 252 A HA 0.716 5.035 4.320 -0.001 0.000 0.216 252 A C 1.220 178.787 177.584 -0.028 0.000 1.170 252 A CA 1.096 53.117 52.037 -0.026 0.000 0.645 252 A CB -0.382 18.611 19.000 -0.011 0.000 0.816 252 A HN 2.160 nan 8.150 nan 0.000 0.447 253 A N -1.448 121.345 122.820 -0.045 0.000 2.605 253 A HA 0.687 5.007 4.320 -0.001 0.000 0.294 253 A C -1.094 176.447 177.584 -0.072 0.000 1.062 253 A CA -0.151 51.851 52.037 -0.058 0.000 0.682 253 A CB 0.764 19.727 19.000 -0.062 0.000 1.278 253 A HN 0.879 nan 8.150 nan 0.000 0.410 254 I N 0.730 121.261 120.570 -0.066 0.000 2.842 254 I HA 0.587 4.757 4.170 -0.001 0.000 0.297 254 I C -0.278 175.855 176.117 0.027 0.000 1.380 254 I CA -0.273 61.013 61.300 -0.023 0.000 1.018 254 I CB 2.485 40.459 38.000 -0.043 0.000 1.311 254 I HN 0.920 nan 8.210 nan 0.000 0.439 255 T N 4.421 118.994 114.554 0.032 0.000 2.817 255 T HA 0.572 4.921 4.350 -0.001 0.000 0.293 255 T C -2.534 172.235 174.700 0.115 0.000 0.964 255 T CA -1.374 60.742 62.100 0.027 0.000 1.085 255 T CB 0.939 69.801 68.868 -0.010 0.000 0.921 255 T HN 0.375 nan 8.240 nan 0.000 0.502 256 P HA 0.468 nan 4.420 nan 0.000 0.278 256 P C -1.061 176.161 177.300 -0.131 0.000 1.258 256 P CA -0.690 62.318 63.100 -0.154 0.000 0.811 256 P CB 1.101 32.645 31.700 -0.260 0.000 1.063 257 V N 2.513 122.310 119.914 -0.195 0.000 2.531 257 V HA 0.337 4.456 4.120 -0.001 0.000 0.301 257 V C -1.765 174.231 176.094 -0.164 0.000 1.034 257 V CA -1.542 60.681 62.300 -0.130 0.000 0.865 257 V CB 1.321 33.097 31.823 -0.078 0.000 0.995 257 V HN 0.640 nan 8.190 nan 0.000 0.424 258 P HA 0.437 nan 4.420 nan 0.000 0.286 258 P C 0.716 177.968 177.300 -0.080 0.000 1.293 258 P CA 0.551 63.600 63.100 -0.085 0.000 0.770 258 P CB 0.725 32.386 31.700 -0.065 0.000 1.206 259 G N -2.499 106.275 108.800 -0.043 0.000 2.141 259 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.231 259 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.231 259 G C 0.528 175.416 174.900 -0.019 0.000 0.984 259 G CA 0.314 45.398 45.100 -0.028 0.000 0.660 259 G HN 0.896 nan 8.290 nan 0.000 0.525 260 G N -0.627 108.161 108.800 -0.021 0.000 2.727 260 G HA2 0.427 4.387 3.960 -0.001 0.000 0.212 260 G HA3 0.427 4.387 3.960 -0.001 0.000 0.212 260 G C 1.384 176.283 174.900 -0.003 0.000 2.076 260 G CA 0.917 46.007 45.100 -0.016 0.000 0.744 260 G HN 0.700 nan 8.290 nan 0.000 0.775 261 V N 2.040 121.953 119.914 -0.002 0.000 2.515 261 V HA -0.013 4.106 4.120 -0.001 0.000 0.250 261 V C 3.124 179.231 176.094 0.021 0.000 1.058 261 V CA 2.055 64.360 62.300 0.008 0.000 1.064 261 V CB -0.983 30.845 31.823 0.009 0.000 0.675 261 V HN 0.563 nan 8.190 nan 0.000 0.461 262 G N 1.130 109.943 108.800 0.022 0.000 2.529 262 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 262 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 262 G C -0.151 174.779 174.900 0.051 0.000 1.177 262 G CA 1.333 46.458 45.100 0.041 0.000 0.773 262 G HN 0.538 nan 8.290 nan 0.000 0.573 263 P HA 0.017 nan 4.420 nan 0.000 0.223 263 P C 2.012 179.345 177.300 0.054 0.000 1.151 263 P CA 0.742 63.873 63.100 0.052 0.000 0.787 263 P CB 0.033 31.760 31.700 0.044 0.000 0.788 264 M N -1.584 118.043 119.600 0.045 0.000 2.394 264 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 264 M C 1.653 177.978 176.300 0.042 0.000 1.073 264 M CA 1.425 56.749 55.300 0.040 0.000 1.111 264 M CB -1.795 30.820 32.600 0.025 0.000 1.401 264 M HN -0.043 nan 8.290 nan 0.000 0.448 265 T N 1.448 116.027 114.554 0.043 0.000 2.643 265 T HA -0.066 4.283 4.350 -0.001 0.000 0.264 265 T C 1.978 176.707 174.700 0.048 0.000 1.045 265 T CA 1.265 63.388 62.100 0.038 0.000 1.155 265 T CB -0.169 68.719 68.868 0.034 0.000 0.863 265 T HN 0.301 nan 8.240 nan 0.000 0.420 266 I N 1.087 121.693 120.570 0.060 0.000 2.315 266 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 266 I C 2.668 178.835 176.117 0.084 0.000 1.117 266 I CA 1.026 62.367 61.300 0.068 0.000 1.404 266 I CB -0.618 37.428 38.000 0.077 0.000 1.071 266 I HN 0.279 nan 8.210 nan 0.000 0.419 267 T N 0.285 114.896 114.554 0.096 0.000 2.699 267 T HA -0.191 4.159 4.350 -0.001 0.000 0.268 267 T C 1.773 176.606 174.700 0.221 0.000 1.036 267 T CA 1.322 63.511 62.100 0.148 0.000 1.147 267 T CB -0.171 68.775 68.868 0.130 0.000 0.862 267 T HN 0.312 nan 8.240 nan 0.000 0.446 268 E N 0.656 120.936 120.200 0.135 0.000 2.216 268 E HA 0.034 4.384 4.350 -0.001 0.000 0.192 268 E C 2.191 178.872 176.600 0.134 0.000 0.988 268 E CA 0.263 56.741 56.400 0.130 0.000 0.834 268 E CB -0.455 29.264 29.700 0.032 0.000 0.772 268 E HN 0.341 nan 8.360 nan 0.000 0.479 269 L N 0.963 122.239 121.223 0.089 0.000 2.043 269 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 269 L C 2.123 179.041 176.870 0.080 0.000 1.075 269 L CA 1.562 56.441 54.840 0.066 0.000 0.752 269 L CB -0.477 41.611 42.059 0.048 0.000 0.891 269 L HN 0.062 nan 8.230 nan 0.000 0.432 270 L N -2.285 118.993 121.223 0.091 0.000 2.056 270 L HA -0.208 4.131 4.340 -0.001 0.000 0.207 270 L C 2.476 179.360 176.870 0.022 0.000 1.078 270 L CA 1.200 56.059 54.840 0.031 0.000 0.749 270 L CB -0.865 41.181 42.059 -0.022 0.000 0.901 270 L HN 0.221 nan 8.230 nan 0.000 0.433 271 Y N 0.673 121.001 120.300 0.047 0.000 2.165 271 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 271 Y C 2.604 178.549 175.900 0.076 0.000 1.155 271 Y CA 1.581 59.732 58.100 0.085 0.000 1.164 271 Y CB -0.436 38.057 38.460 0.055 0.000 0.978 271 Y HN 0.238 nan 8.280 nan 0.000 0.513 272 N N -0.902 117.900 118.700 0.171 0.000 2.120 272 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 272 N C 1.799 177.337 175.510 0.045 0.000 1.024 272 N CA 1.867 54.961 53.050 0.072 0.000 0.852 272 N CB -0.749 37.757 38.487 0.031 0.000 1.003 272 N HN 0.263 nan 8.380 nan 0.000 0.424 273 T N 0.468 115.060 114.554 0.063 0.000 2.746 273 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 273 T C 1.596 176.343 174.700 0.078 0.000 1.039 273 T CA 0.778 62.917 62.100 0.064 0.000 1.142 273 T CB -0.422 68.485 68.868 0.065 0.000 0.866 273 T HN 0.206 nan 8.240 nan 0.000 0.444 274 F N 1.863 121.747 119.950 -0.111 0.000 2.186 274 F HA -0.034 4.493 4.527 -0.001 0.000 0.299 274 F C 2.530 178.208 175.800 -0.203 0.000 1.090 274 F CA 1.136 59.025 58.000 -0.186 0.000 1.307 274 F CB -0.593 38.265 39.000 -0.237 0.000 1.019 274 F HN 0.122 nan 8.300 nan 0.000 0.489 275 Q N -0.475 119.209 119.800 -0.193 0.000 2.096 275 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 275 Q C 2.370 178.225 176.000 -0.242 0.000 0.982 275 Q CA 2.332 57.970 55.803 -0.275 0.000 0.850 275 Q CB -0.491 28.175 28.738 -0.121 0.000 0.901 275 Q HN 0.523 nan 8.270 nan 0.000 0.422 276 C N 0.028 119.245 119.300 -0.137 0.000 2.446 276 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 276 C C 2.845 177.752 174.990 -0.139 0.000 1.275 276 C CA 0.739 59.705 59.018 -0.088 0.000 1.727 276 C CB -1.285 26.457 27.740 0.004 0.000 2.010 276 C HN 0.704 nan 8.230 nan 0.000 0.486 277 A N -0.100 122.576 122.820 -0.239 0.000 1.933 277 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 277 A C 2.080 179.438 177.584 -0.377 0.000 1.175 277 A CA 1.599 53.349 52.037 -0.478 0.000 0.628 277 A CB -0.523 18.197 19.000 -0.466 0.000 0.814 277 A HN 0.769 nan 8.150 nan 0.000 0.444 278 Q N -1.302 118.193 119.800 -0.507 0.000 2.137 278 Q HA -0.093 4.247 4.340 -0.001 0.000 0.198 278 Q C 2.120 177.989 176.000 -0.219 0.000 0.960 278 Q CA 1.021 56.526 55.803 -0.497 0.000 0.847 278 Q CB -0.070 28.178 28.738 -0.817 0.000 0.915 278 Q HN 0.701 nan 8.270 nan 0.000 0.448 279 E N 1.059 121.138 120.200 -0.203 0.000 2.107 279 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 279 E C 1.818 178.378 176.600 -0.066 0.000 0.982 279 E CA 0.569 56.898 56.400 -0.117 0.000 0.809 279 E CB 0.076 29.711 29.700 -0.110 0.000 0.756 279 E HN 0.257 nan 8.360 nan 0.000 0.459 280 L N 1.176 122.364 121.223 -0.058 0.000 2.349 280 L HA -0.111 4.228 4.340 -0.001 0.000 0.220 280 L C 1.021 177.899 176.870 0.013 0.000 1.130 280 L CA 0.899 55.737 54.840 -0.003 0.000 0.791 280 L CB -0.090 42.002 42.059 0.056 0.000 0.918 280 L HN 0.032 nan 8.230 nan 0.000 0.444 281 N N 0.000 118.704 118.700 0.007 0.000 1.763 281 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 281 N CA 0.000 53.073 53.050 0.038 0.000 0.885 281 N CB 0.000 38.534 38.487 0.078 0.000 1.341 281 N HN 0.000 nan 8.380 nan 0.000 0.667