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 1iok_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKEVKFNSD ARDRMLKGVN ILADAVKVTL GPKGRNVVID KSFGAPRITK DATA SEQUENCE DGVSVAKEIE LSDKFENMGA QMVREVASRT NDEAGDGTTT ATVLAQAIVR DATA SEQUENCE EGLKAVAAGM NPMDLKRGID VATAKVVEAI KSAARPVNDS SEVAQVGTIS DATA SEQUENCE ANGESFIGQQ IAEAMQRVGN EGVITVEENK GMETEVEVVE GMQFDRGYLS DATA SEQUENCE PYFVTNADKM IAELEDAYIL LHEKKLSSLQ PXXXXXXXXX XXQKPLLIVA DATA SEQUENCE EDVEXXXXXX XXXXXXXXXX XIAAVKAPGF GDRRKAMLQD IAILTGGXXX DATA SEQUENCE XXXXXXXXXX XXIDMLGRAK KVSINKDNTT IVDGAGEKAE IEARVSQIRQ DATA SEQUENCE QIEETTSDYD REKLQERVAK LAGGVAVIRV GGMTEIEVKE RKDRVDDALN DATA SEQUENCE ATRAAVQEGI VVGGGVALVQ GAKVLEGLSG ANSDQDAGIA IIRRALEAPM DATA SEQUENCE RQIAENAGVD GAVVAGKVRE SSDKAFGFNA QTEEYGDMFK FGVIDPAKVV DATA SEQUENCE RTALEDAASV AGLLITTEAM IAEKP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 0.210 123.035 122.820 0.008 0.000 2.632 3 A HA 0.414 4.734 4.320 0.000 0.000 0.231 3 A C 0.173 177.765 177.584 0.013 0.000 1.027 3 A CA 1.075 53.121 52.037 0.014 0.000 0.759 3 A CB -0.431 18.579 19.000 0.017 0.000 0.939 3 A HN 0.640 nan 8.150 nan 0.000 0.505 4 K N 1.740 122.153 120.400 0.021 0.000 2.426 4 K HA 0.435 4.755 4.320 0.000 0.000 0.251 4 K C -0.964 175.665 176.600 0.048 0.000 0.941 4 K CA -0.701 55.599 56.287 0.022 0.000 0.808 4 K CB 2.364 34.871 32.500 0.012 0.000 1.265 4 K HN 0.771 nan 8.250 nan 0.000 0.432 5 E N 2.097 122.346 120.200 0.083 0.000 2.113 5 E HA 0.250 4.600 4.350 0.000 0.000 0.273 5 E C -1.131 175.575 176.600 0.177 0.000 0.924 5 E CA -0.632 55.854 56.400 0.144 0.000 0.764 5 E CB 1.934 31.782 29.700 0.246 0.000 1.104 5 E HN 0.201 nan 8.360 nan 0.000 0.406 6 V N 4.711 124.649 119.914 0.041 0.000 2.347 6 V HA 0.250 4.370 4.120 0.000 0.000 0.280 6 V C 0.012 175.924 176.094 -0.303 0.000 1.021 6 V CA -0.582 61.639 62.300 -0.133 0.000 0.847 6 V CB 1.337 33.020 31.823 -0.233 0.000 0.990 6 V HN 0.479 nan 8.190 nan 0.000 0.444 7 K N 3.846 124.051 120.400 -0.326 0.000 2.159 7 K HA 0.692 5.012 4.320 0.000 0.000 0.266 7 K C -1.065 175.253 176.600 -0.471 0.000 0.975 7 K CA -0.166 55.883 56.287 -0.398 0.000 0.865 7 K CB 1.271 33.417 32.500 -0.590 0.000 1.087 7 K HN 0.428 nan 8.250 nan 0.000 0.446 8 F N 1.417 121.338 119.950 -0.048 0.000 2.613 8 F HA 0.343 4.870 4.527 0.000 0.000 0.342 8 F C 1.214 176.998 175.800 -0.026 0.000 1.066 8 F CA -0.725 57.264 58.000 -0.019 0.000 1.002 8 F CB 0.767 39.759 39.000 -0.013 0.000 1.319 8 F HN 0.662 nan 8.300 nan 0.000 0.495 9 N N 0.374 119.211 118.700 0.228 0.000 1.117 9 N HA -0.378 4.362 4.740 0.000 0.000 0.114 9 N C 1.731 177.275 175.510 0.056 0.000 0.673 9 N CA 1.918 55.035 53.050 0.111 0.000 0.828 9 N CB -1.102 37.437 38.487 0.087 0.000 1.151 9 N HN 0.728 nan 8.380 nan 0.000 0.657 10 S N -0.620 115.101 115.700 0.035 0.000 2.374 10 S HA -0.220 4.250 4.470 0.000 0.000 0.227 10 S C 1.635 176.232 174.600 -0.005 0.000 1.037 10 S CA 2.318 60.527 58.200 0.014 0.000 1.024 10 S CB -0.690 62.515 63.200 0.009 0.000 0.861 10 S HN 0.628 nan 8.310 nan 0.000 0.456 11 D N 1.714 122.106 120.400 -0.014 0.000 2.190 11 D HA -0.051 4.589 4.640 0.000 0.000 0.200 11 D C 1.889 178.127 176.300 -0.104 0.000 0.992 11 D CA 1.503 55.468 54.000 -0.059 0.000 0.854 11 D CB -0.560 40.200 40.800 -0.066 0.000 0.936 11 D HN 0.597 nan 8.370 nan 0.000 0.462 12 A N -0.540 122.235 122.820 -0.074 0.000 2.030 12 A HA 0.070 4.390 4.320 0.000 0.000 0.215 12 A C 2.230 179.814 177.584 -0.000 0.000 1.164 12 A CA 0.394 52.390 52.037 -0.068 0.000 0.697 12 A CB -0.062 18.916 19.000 -0.036 0.000 0.827 12 A HN 0.094 nan 8.150 nan 0.000 0.457 13 R N -0.096 120.407 120.500 0.004 0.000 2.062 13 R HA -0.059 4.281 4.340 0.000 0.000 0.226 13 R C 1.275 177.582 176.300 0.012 0.000 1.125 13 R CA 1.281 57.391 56.100 0.016 0.000 0.966 13 R CB -0.291 30.019 30.300 0.017 0.000 0.861 13 R HN 0.365 nan 8.270 nan 0.000 0.433 14 D N 0.369 120.769 120.400 -0.001 0.000 2.190 14 D HA -0.161 4.479 4.640 0.000 0.000 0.200 14 D C 1.869 178.171 176.300 0.005 0.000 0.992 14 D CA 1.212 55.211 54.000 -0.002 0.000 0.854 14 D CB -0.066 40.727 40.800 -0.011 0.000 0.936 14 D HN 0.196 nan 8.370 nan 0.000 0.462 15 R N -0.494 120.009 120.500 0.005 0.000 2.093 15 R HA 0.101 4.441 4.340 0.000 0.000 0.224 15 R C 2.374 178.709 176.300 0.060 0.000 1.101 15 R CA 0.530 56.650 56.100 0.033 0.000 0.979 15 R CB -0.184 30.139 30.300 0.037 0.000 0.877 15 R HN 0.204 nan 8.270 nan 0.000 0.441 16 M N 0.369 120.004 119.600 0.060 0.000 2.099 16 M HA -0.155 4.325 4.480 0.000 0.000 0.262 16 M C 2.100 178.420 176.300 0.034 0.000 1.067 16 M CA 1.266 56.599 55.300 0.054 0.000 1.124 16 M CB -0.172 32.458 32.600 0.049 0.000 1.353 16 M HN 0.077 nan 8.290 nan 0.000 0.410 17 L N 0.390 121.628 121.223 0.025 0.000 2.127 17 L HA -0.216 4.124 4.340 0.000 0.000 0.211 17 L C 2.028 178.907 176.870 0.016 0.000 1.089 17 L CA 1.931 56.782 54.840 0.017 0.000 0.757 17 L CB -0.556 41.511 42.059 0.012 0.000 0.899 17 L HN 0.161 nan 8.230 nan 0.000 0.434 18 K N -1.124 119.288 120.400 0.020 0.000 2.025 18 K HA -0.051 4.269 4.320 0.000 0.000 0.207 18 K C 1.951 178.563 176.600 0.019 0.000 1.049 18 K CA 1.202 57.500 56.287 0.018 0.000 0.933 18 K CB -0.627 31.887 32.500 0.022 0.000 0.714 18 K HN 0.492 nan 8.250 nan 0.000 0.438 19 G N -0.119 108.697 108.800 0.026 0.000 2.443 19 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 19 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 19 G C 1.418 176.326 174.900 0.014 0.000 1.131 19 G CA 0.450 45.563 45.100 0.022 0.000 0.775 19 G HN 0.109 nan 8.290 nan 0.000 0.547 20 V N 1.158 121.080 119.914 0.014 0.000 2.346 20 V HA -0.111 4.009 4.120 0.000 0.000 0.244 20 V C 2.578 178.675 176.094 0.006 0.000 1.037 20 V CA 1.473 63.779 62.300 0.009 0.000 1.029 20 V CB -0.342 31.487 31.823 0.010 0.000 0.663 20 V HN 0.278 nan 8.190 nan 0.000 0.454 21 N N 0.197 118.901 118.700 0.007 0.000 2.205 21 N HA -0.106 4.634 4.740 0.000 0.000 0.186 21 N C 1.742 177.253 175.510 0.002 0.000 1.015 21 N CA 1.496 54.548 53.050 0.004 0.000 0.862 21 N CB -0.238 38.251 38.487 0.004 0.000 0.986 21 N HN 0.430 nan 8.380 nan 0.000 0.429 22 I N 0.356 120.928 120.570 0.004 0.000 2.163 22 I HA -0.241 3.929 4.170 0.000 0.000 0.240 22 I C 2.220 178.338 176.117 0.000 0.000 1.081 22 I CA 0.602 61.904 61.300 0.002 0.000 1.353 22 I CB -0.140 37.863 38.000 0.005 0.000 1.054 22 I HN 0.067 nan 8.210 nan 0.000 0.407 23 L N 1.125 122.349 121.223 0.001 0.000 2.046 23 L HA -0.155 4.185 4.340 0.000 0.000 0.208 23 L C 2.408 179.276 176.870 -0.002 0.000 1.077 23 L CA 2.264 57.103 54.840 -0.000 0.000 0.747 23 L CB -0.749 41.311 42.059 0.001 0.000 0.896 23 L HN 0.176 nan 8.230 nan 0.000 0.432 24 A N -1.202 121.617 122.820 -0.002 0.000 1.970 24 A HA -0.117 4.203 4.320 0.000 0.000 0.216 24 A C 1.915 179.496 177.584 -0.005 0.000 1.170 24 A CA 1.423 53.458 52.037 -0.003 0.000 0.645 24 A CB -0.623 18.375 19.000 -0.003 0.000 0.816 24 A HN 0.519 nan 8.150 nan 0.000 0.447 25 D N -0.022 120.375 120.400 -0.004 0.000 2.224 25 D HA 0.078 4.718 4.640 0.000 0.000 0.205 25 D C 2.035 178.331 176.300 -0.007 0.000 0.965 25 D CA 1.200 55.196 54.000 -0.006 0.000 0.852 25 D CB -0.108 40.689 40.800 -0.005 0.000 0.947 25 D HN 0.428 nan 8.370 nan 0.000 0.494 26 A N 0.163 122.980 122.820 -0.006 0.000 1.935 26 A HA -0.005 4.315 4.320 0.000 0.000 0.214 26 A C 2.373 179.952 177.584 -0.008 0.000 1.178 26 A CA 0.520 52.552 52.037 -0.007 0.000 0.640 26 A CB -0.304 18.691 19.000 -0.007 0.000 0.825 26 A HN 0.110 nan 8.150 nan 0.000 0.447 27 V N 1.232 121.141 119.914 -0.008 0.000 2.407 27 V HA -0.162 3.958 4.120 0.000 0.000 0.245 27 V C 2.545 178.633 176.094 -0.010 0.000 1.041 27 V CA 1.983 64.278 62.300 -0.008 0.000 1.040 27 V CB -0.431 31.388 31.823 -0.007 0.000 0.671 27 V HN 0.756 nan 8.190 nan 0.000 0.455 28 K N 1.428 121.822 120.400 -0.010 0.000 2.442 28 K HA -0.107 4.213 4.320 0.000 0.000 0.198 28 K C 1.744 178.337 176.600 -0.013 0.000 1.044 28 K CA 1.836 58.117 56.287 -0.012 0.000 0.948 28 K CB -0.365 32.128 32.500 -0.012 0.000 0.762 28 K HN 0.516 nan 8.250 nan 0.000 0.472 29 V N -0.257 119.650 119.914 -0.012 0.000 2.970 29 V HA -0.051 4.069 4.120 0.000 0.000 0.260 29 V C 1.542 177.629 176.094 -0.013 0.000 1.100 29 V CA 1.399 63.692 62.300 -0.012 0.000 1.122 29 V CB -1.090 30.727 31.823 -0.011 0.000 0.721 29 V HN 0.445 nan 8.190 nan 0.000 0.483 30 T N -0.729 113.817 114.554 -0.013 0.000 3.218 30 T HA 0.606 4.956 4.350 0.000 0.000 0.236 30 T C -0.572 174.119 174.700 -0.014 0.000 1.005 30 T CA -0.312 61.780 62.100 -0.013 0.000 1.055 30 T CB -0.056 68.804 68.868 -0.012 0.000 1.136 30 T HN 0.271 nan 8.240 nan 0.000 0.577 31 L N 1.554 122.768 121.223 -0.015 0.000 2.362 31 L HA 0.811 5.151 4.340 0.000 0.000 0.275 31 L C 0.395 177.254 176.870 -0.019 0.000 0.998 31 L CA 0.917 55.747 54.840 -0.017 0.000 0.820 31 L CB 1.250 43.299 42.059 -0.018 0.000 1.270 31 L HN 0.772 nan 8.230 nan 0.000 0.415 32 G N 4.635 113.422 108.800 -0.023 0.000 2.685 32 G HA2 -0.131 3.829 3.960 0.000 0.000 0.387 32 G HA3 -0.131 3.829 3.960 0.000 0.000 0.387 32 G C -2.216 172.666 174.900 -0.029 0.000 1.324 32 G CA -0.252 44.831 45.100 -0.027 0.000 0.878 32 G HN 0.552 nan 8.290 nan 0.000 0.527 33 P HA 0.112 nan 4.420 nan 0.000 0.229 33 P C 0.674 177.956 177.300 -0.030 0.000 1.160 33 P CA 1.043 64.118 63.100 -0.040 0.000 0.777 33 P CB 0.167 31.829 31.700 -0.062 0.000 0.814 34 K N 0.638 121.024 120.400 -0.023 0.000 2.832 34 K HA 0.330 4.650 4.320 0.000 0.000 0.211 34 K C 0.875 177.467 176.600 -0.014 0.000 1.112 34 K CA -0.379 55.898 56.287 -0.017 0.000 1.108 34 K CB 0.271 32.765 32.500 -0.010 0.000 0.899 34 K HN 0.025 nan 8.250 nan 0.000 0.464 35 G N 1.000 109.791 108.800 -0.016 0.000 2.554 35 G HA2 0.203 4.163 3.960 0.000 0.000 0.238 35 G HA3 0.203 4.163 3.960 0.000 0.000 0.238 35 G C -0.154 174.738 174.900 -0.013 0.000 1.259 35 G CA -0.274 44.818 45.100 -0.015 0.000 0.843 35 G HN 0.132 nan 8.290 nan 0.000 0.582 36 R N 0.081 120.574 120.500 -0.012 0.000 2.643 36 R HA 0.311 4.651 4.340 0.000 0.000 0.272 36 R C 0.614 176.907 176.300 -0.012 0.000 0.995 36 R CA -0.729 55.364 56.100 -0.012 0.000 1.032 36 R CB 0.727 31.020 30.300 -0.011 0.000 1.126 36 R HN 0.616 nan 8.270 nan 0.000 0.505 37 N N -0.245 118.448 118.700 -0.012 0.000 2.445 37 N HA 0.288 5.028 4.740 0.000 0.000 0.264 37 N C -0.912 174.590 175.510 -0.014 0.000 1.227 37 N CA -0.277 52.766 53.050 -0.013 0.000 0.963 37 N CB 1.252 39.731 38.487 -0.013 0.000 1.188 37 N HN 0.040 nan 8.380 nan 0.000 0.491 38 V N 1.643 121.548 119.914 -0.015 0.000 2.447 38 V HA 0.156 4.276 4.120 0.000 0.000 0.292 38 V C -0.092 175.990 176.094 -0.020 0.000 1.021 38 V CA -0.789 61.501 62.300 -0.016 0.000 0.850 38 V CB 1.759 33.573 31.823 -0.015 0.000 1.005 38 V HN 0.330 nan 8.190 nan 0.000 0.426 39 V N 6.715 126.617 119.914 -0.021 0.000 2.530 39 V HA 0.412 4.532 4.120 0.000 0.000 0.282 39 V C 0.028 176.104 176.094 -0.031 0.000 1.048 39 V CA -0.050 62.235 62.300 -0.026 0.000 0.997 39 V CB 1.262 33.070 31.823 -0.024 0.000 0.987 39 V HN 0.656 nan 8.190 nan 0.000 0.477 40 I N 3.449 123.995 120.570 -0.040 0.000 2.382 40 I HA 0.292 4.462 4.170 0.000 0.000 0.286 40 I C -0.162 175.915 176.117 -0.067 0.000 1.002 40 I CA -0.612 60.660 61.300 -0.047 0.000 1.135 40 I CB 1.696 39.668 38.000 -0.047 0.000 1.288 40 I HN 0.530 nan 8.210 nan 0.000 0.448 41 D N 6.989 127.351 120.400 -0.063 0.000 2.472 41 D HA -0.004 4.636 4.640 0.000 0.000 0.248 41 D C -0.290 175.934 176.300 -0.126 0.000 1.174 41 D CA 0.614 54.566 54.000 -0.079 0.000 0.883 41 D CB 0.763 41.529 40.800 -0.055 0.000 1.149 41 D HN 0.232 nan 8.370 nan 0.000 0.488 42 K N 2.684 122.970 120.400 -0.189 0.000 2.213 42 K HA 0.163 4.483 4.320 0.000 0.000 0.270 42 K C 0.710 177.082 176.600 -0.379 0.000 1.002 42 K CA -0.426 55.643 56.287 -0.363 0.000 0.868 42 K CB 1.354 33.580 32.500 -0.456 0.000 1.093 42 K HN 0.347 nan 8.250 nan 0.000 0.454 43 S N 2.687 118.158 115.700 -0.382 0.000 2.528 43 S HA -0.098 4.372 4.470 0.000 0.000 0.244 43 S C -0.073 174.588 174.600 0.101 0.000 0.982 43 S CA 0.860 59.020 58.200 -0.067 0.000 0.953 43 S CB -0.430 62.878 63.200 0.181 0.000 0.754 43 S HN 0.502 nan 8.310 nan 0.000 0.529 44 F N -2.012 117.938 119.950 0.000 0.000 2.689 44 F HA 0.676 5.203 4.527 0.000 0.000 0.332 44 F C 0.287 176.087 175.800 -0.001 0.000 1.209 44 F CA -0.592 57.408 58.000 -0.000 0.000 1.028 44 F CB 0.501 39.501 39.000 -0.000 0.000 1.291 44 F HN 0.077 nan 8.300 nan 0.000 0.500 45 G N 1.337 110.185 108.800 0.081 0.000 2.475 45 G HA2 0.348 4.308 3.960 0.000 0.000 0.223 45 G HA3 0.348 4.308 3.960 0.000 0.000 0.223 45 G C -0.661 174.224 174.900 -0.024 0.000 1.201 45 G CA -0.145 44.976 45.100 0.036 0.000 0.962 45 G HN 1.667 nan 8.290 nan 0.000 0.586 46 A N 1.744 124.544 122.820 -0.032 0.000 2.279 46 A HA 0.847 5.167 4.320 0.000 0.000 0.303 46 A C -1.469 176.070 177.584 -0.076 0.000 1.108 46 A CA -0.345 51.667 52.037 -0.042 0.000 0.830 46 A CB 0.468 19.453 19.000 -0.024 0.000 1.106 46 A HN 0.863 nan 8.150 nan 0.000 0.493 47 P HA 0.170 nan 4.420 nan 0.000 0.272 47 P C -0.702 176.556 177.300 -0.071 0.000 1.230 47 P CA -0.326 62.726 63.100 -0.079 0.000 0.788 47 P CB 0.561 32.227 31.700 -0.057 0.000 0.949 48 R N 2.204 122.657 120.500 -0.078 0.000 2.234 48 R HA 0.384 4.724 4.340 0.000 0.000 0.324 48 R C -0.184 176.091 176.300 -0.042 0.000 1.054 48 R CA -0.457 55.607 56.100 -0.060 0.000 0.912 48 R CB -0.068 30.191 30.300 -0.068 0.000 1.030 48 R HN 0.472 nan 8.270 nan 0.000 0.455 49 I N 3.916 124.467 120.570 -0.032 0.000 2.304 49 I HA 0.187 4.357 4.170 0.000 0.000 0.291 49 I C 0.274 176.379 176.117 -0.020 0.000 1.018 49 I CA -0.175 61.110 61.300 -0.024 0.000 1.260 49 I CB 1.704 39.692 38.000 -0.020 0.000 1.390 49 I HN 0.595 nan 8.210 nan 0.000 0.475 50 T N 5.197 119.739 114.554 -0.019 0.000 2.883 50 T HA 0.400 4.750 4.350 0.000 0.000 0.296 50 T C 0.260 174.951 174.700 -0.014 0.000 1.117 50 T CA -0.468 61.622 62.100 -0.016 0.000 1.006 50 T CB 2.095 70.953 68.868 -0.016 0.000 1.191 50 T HN 0.657 nan 8.240 nan 0.000 0.508 51 K N 0.638 121.030 120.400 -0.012 0.000 2.481 51 K HA 0.139 4.459 4.320 0.000 0.000 0.210 51 K C -0.480 176.113 176.600 -0.011 0.000 1.161 51 K CA -0.213 56.067 56.287 -0.012 0.000 1.023 51 K CB 0.569 33.062 32.500 -0.012 0.000 0.971 51 K HN 0.525 nan 8.250 nan 0.000 0.577 52 D N 1.023 121.417 120.400 -0.010 0.000 2.348 52 D HA 0.032 4.672 4.640 0.000 0.000 0.259 52 D C 1.102 177.397 176.300 -0.008 0.000 1.296 52 D CA 0.107 54.102 54.000 -0.008 0.000 0.931 52 D CB 0.921 41.717 40.800 -0.006 0.000 1.067 52 D HN 0.257 nan 8.370 nan 0.000 0.503 53 G N 2.587 111.382 108.800 -0.008 0.000 2.564 53 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 53 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 53 G C 1.368 176.264 174.900 -0.006 0.000 1.120 53 G CA 0.457 45.553 45.100 -0.008 0.000 0.752 53 G HN 0.487 nan 8.290 nan 0.000 0.558 54 V N 0.833 120.744 119.914 -0.005 0.000 2.725 54 V HA -0.081 4.039 4.120 0.000 0.000 0.247 54 V C 2.815 178.907 176.094 -0.002 0.000 1.058 54 V CA 1.798 64.096 62.300 -0.002 0.000 1.080 54 V CB 0.164 31.987 31.823 -0.000 0.000 0.713 54 V HN 0.421 nan 8.190 nan 0.000 0.465 55 S N -0.037 115.661 115.700 -0.004 0.000 2.461 55 S HA -0.072 4.398 4.470 0.000 0.000 0.228 55 S C 1.912 176.507 174.600 -0.008 0.000 1.005 55 S CA 0.900 59.097 58.200 -0.005 0.000 0.942 55 S CB 0.023 63.219 63.200 -0.007 0.000 0.776 55 S HN 0.354 nan 8.310 nan 0.000 0.514 56 V N 2.359 122.268 119.914 -0.008 0.000 2.283 56 V HA -0.080 4.040 4.120 0.000 0.000 0.243 56 V C 2.902 178.992 176.094 -0.007 0.000 1.039 56 V CA 1.538 63.833 62.300 -0.009 0.000 1.016 56 V CB -1.340 30.477 31.823 -0.010 0.000 0.650 56 V HN 0.554 nan 8.190 nan 0.000 0.449 57 A N 0.072 122.888 122.820 -0.005 0.000 1.948 57 A HA -0.297 4.023 4.320 0.000 0.000 0.220 57 A C 2.244 179.826 177.584 -0.003 0.000 1.177 57 A CA 2.259 54.294 52.037 -0.004 0.000 0.636 57 A CB -0.481 18.517 19.000 -0.003 0.000 0.815 57 A HN 0.596 nan 8.150 nan 0.000 0.449 58 K N -0.621 119.777 120.400 -0.002 0.000 2.097 58 K HA -0.087 4.233 4.320 0.000 0.000 0.205 58 K C 1.597 178.196 176.600 -0.001 0.000 1.050 58 K CA 1.143 57.430 56.287 -0.000 0.000 0.938 58 K CB -0.106 32.395 32.500 0.002 0.000 0.718 58 K HN 0.384 nan 8.250 nan 0.000 0.442 59 E N 0.695 120.892 120.200 -0.005 0.000 2.347 59 E HA -0.055 4.295 4.350 0.000 0.000 0.196 59 E C 0.529 177.126 176.600 -0.005 0.000 1.008 59 E CA 0.481 56.877 56.400 -0.007 0.000 0.852 59 E CB 0.043 29.736 29.700 -0.013 0.000 0.783 59 E HN 0.196 nan 8.360 nan 0.000 0.505 60 I N 1.908 122.476 120.570 -0.004 0.000 2.436 60 I HA 0.099 4.269 4.170 0.000 0.000 0.289 60 I C 0.358 176.474 176.117 -0.002 0.000 1.083 60 I CA 0.219 61.517 61.300 -0.003 0.000 1.372 60 I CB 0.066 38.065 38.000 -0.003 0.000 1.408 60 I HN -0.053 nan 8.210 nan 0.000 0.516 61 E N 7.493 127.692 120.200 -0.002 0.000 2.542 61 E HA 0.323 4.673 4.350 0.000 0.000 0.298 61 E C -1.241 175.359 176.600 -0.001 0.000 0.980 61 E CA -0.456 55.943 56.400 -0.002 0.000 0.792 61 E CB 1.083 30.782 29.700 -0.002 0.000 1.463 61 E HN 0.464 nan 8.360 nan 0.000 0.389 62 L N 2.235 123.458 121.223 0.000 0.000 2.452 62 L HA 0.160 4.500 4.340 0.000 0.000 0.267 62 L C 1.905 178.778 176.870 0.004 0.000 1.188 62 L CA -0.007 54.836 54.840 0.005 0.000 0.821 62 L CB 0.978 43.043 42.059 0.011 0.000 1.102 62 L HN 0.587 nan 8.230 nan 0.000 0.470 63 S N -0.231 115.474 115.700 0.009 0.000 2.371 63 S HA -0.134 4.336 4.470 0.000 0.000 0.224 63 S C 0.762 175.370 174.600 0.014 0.000 1.029 63 S CA 0.311 58.517 58.200 0.009 0.000 0.978 63 S CB -0.159 63.048 63.200 0.012 0.000 0.833 63 S HN 0.787 nan 8.310 nan 0.000 0.466 64 D N 2.085 122.503 120.400 0.030 0.000 2.363 64 D HA 0.058 4.698 4.640 0.000 0.000 0.263 64 D C 0.752 177.077 176.300 0.042 0.000 1.258 64 D CA -0.001 54.035 54.000 0.060 0.000 0.907 64 D CB 0.717 41.571 40.800 0.089 0.000 1.107 64 D HN 0.004 nan 8.370 nan 0.000 0.495 65 K N 3.560 123.955 120.400 -0.009 0.000 2.097 65 K HA -0.234 4.086 4.320 0.000 0.000 0.214 65 K C 1.841 178.289 176.600 -0.254 0.000 1.052 65 K CA 1.499 57.685 56.287 -0.169 0.000 0.932 65 K CB -0.590 31.725 32.500 -0.307 0.000 0.716 65 K HN 0.524 nan 8.250 nan 0.000 0.455 66 F N 1.055 120.993 119.950 -0.019 0.000 2.098 66 F HA -0.074 4.453 4.527 0.000 0.000 0.294 66 F C 2.532 178.322 175.800 -0.016 0.000 1.107 66 F CA 1.102 59.088 58.000 -0.022 0.000 1.234 66 F CB -0.504 38.480 39.000 -0.026 0.000 1.002 66 F HN 0.124 nan 8.300 nan 0.000 0.472 67 E N 0.150 120.452 120.200 0.169 0.000 2.130 67 E HA -0.268 4.082 4.350 0.000 0.000 0.196 67 E C 2.043 178.669 176.600 0.043 0.000 0.998 67 E CA 1.182 57.635 56.400 0.089 0.000 0.806 67 E CB -0.354 29.387 29.700 0.068 0.000 0.738 67 E HN 0.380 nan 8.360 nan 0.000 0.459 68 N N 0.085 118.795 118.700 0.018 0.000 2.244 68 N HA -0.151 4.589 4.740 0.000 0.000 0.183 68 N C 1.857 177.356 175.510 -0.019 0.000 1.016 68 N CA 0.752 53.797 53.050 -0.008 0.000 0.866 68 N CB 0.032 38.504 38.487 -0.026 0.000 0.980 68 N HN 0.172 nan 8.380 nan 0.000 0.430 69 M N 0.136 119.716 119.600 -0.032 0.000 2.132 69 M HA -0.062 4.418 4.480 0.000 0.000 0.263 69 M C 2.182 178.479 176.300 -0.005 0.000 1.065 69 M CA 1.547 56.825 55.300 -0.037 0.000 1.122 69 M CB -0.314 32.248 32.600 -0.064 0.000 1.365 69 M HN 0.182 nan 8.290 nan 0.000 0.411 70 G N -0.422 108.387 108.800 0.016 0.000 2.446 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 70 G C 1.533 176.439 174.900 0.010 0.000 1.168 70 G CA 1.030 46.142 45.100 0.020 0.000 0.771 70 G HN 0.559 nan 8.290 nan 0.000 0.551 71 A N -0.274 122.551 122.820 0.008 0.000 1.855 71 A HA -0.045 4.275 4.320 0.000 0.000 0.215 71 A C 2.395 179.979 177.584 -0.001 0.000 1.191 71 A CA 2.130 54.169 52.037 0.004 0.000 0.613 71 A CB -0.514 18.488 19.000 0.003 0.000 0.829 71 A HN 0.285 nan 8.150 nan 0.000 0.442 72 Q N -0.641 119.156 119.800 -0.006 0.000 2.112 72 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 72 Q C 2.085 178.081 176.000 -0.006 0.000 0.987 72 Q CA 1.860 57.658 55.803 -0.009 0.000 0.858 72 Q CB -0.515 28.212 28.738 -0.017 0.000 0.905 72 Q HN 0.765 nan 8.270 nan 0.000 0.420 73 M N -1.273 118.324 119.600 -0.005 0.000 2.139 73 M HA -0.185 4.295 4.480 0.000 0.000 0.260 73 M C 2.112 178.411 176.300 -0.000 0.000 1.078 73 M CA 1.348 56.646 55.300 -0.003 0.000 1.106 73 M CB -0.496 32.104 32.600 -0.001 0.000 1.275 73 M HN 0.009 nan 8.290 nan 0.000 0.425 74 V N 0.799 120.714 119.914 0.001 0.000 2.250 74 V HA -0.364 3.756 4.120 0.000 0.000 0.253 74 V C 2.358 178.452 176.094 0.001 0.000 1.065 74 V CA 2.563 64.864 62.300 0.002 0.000 1.039 74 V CB -1.024 30.801 31.823 0.003 0.000 0.647 74 V HN 0.548 nan 8.190 nan 0.000 0.446 75 R N 0.979 121.478 120.500 -0.000 0.000 2.127 75 R HA -0.228 4.112 4.340 0.000 0.000 0.238 75 R C 2.022 178.322 176.300 -0.000 0.000 1.134 75 R CA 2.357 58.456 56.100 -0.001 0.000 0.975 75 R CB -0.523 29.776 30.300 -0.001 0.000 0.865 75 R HN 0.681 nan 8.270 nan 0.000 0.447 76 E N -0.092 120.108 120.200 -0.001 0.000 2.028 76 E HA -0.095 4.255 4.350 0.000 0.000 0.190 76 E C 1.814 178.414 176.600 -0.000 0.000 0.984 76 E CA 1.383 57.782 56.400 -0.001 0.000 0.800 76 E CB -0.214 29.485 29.700 -0.002 0.000 0.758 76 E HN 0.148 nan 8.360 nan 0.000 0.448 77 V N 1.202 121.116 119.914 -0.000 0.000 2.233 77 V HA -0.288 3.833 4.120 0.000 0.000 0.247 77 V C 2.430 178.524 176.094 0.001 0.000 1.050 77 V CA 2.096 64.396 62.300 0.000 0.000 1.010 77 V CB -0.882 30.942 31.823 0.001 0.000 0.637 77 V HN 0.548 nan 8.190 nan 0.000 0.444 78 A N -0.176 122.644 122.820 0.000 0.000 2.139 78 A HA -0.241 4.079 4.320 0.000 0.000 0.221 78 A C 2.466 180.050 177.584 0.000 0.000 1.159 78 A CA 2.259 54.296 52.037 0.000 0.000 0.662 78 A CB -0.659 18.340 19.000 -0.000 0.000 0.796 78 A HN 0.723 nan 8.150 nan 0.000 0.463 79 S N -0.752 114.949 115.700 0.001 0.000 2.470 79 S HA -0.053 4.417 4.470 0.000 0.000 0.225 79 S C 1.862 176.463 174.600 0.002 0.000 1.006 79 S CA 0.807 59.008 58.200 0.001 0.000 0.934 79 S CB -0.251 62.950 63.200 0.002 0.000 0.778 79 S HN 0.589 nan 8.310 nan 0.000 0.517 80 R N 0.671 121.172 120.500 0.001 0.000 2.193 80 R HA 0.118 4.458 4.340 0.000 0.000 0.213 80 R C 1.886 178.186 176.300 0.001 0.000 1.055 80 R CA 1.426 57.526 56.100 0.000 0.000 0.995 80 R CB -0.623 29.677 30.300 -0.000 0.000 0.893 80 R HN 0.428 nan 8.270 nan 0.000 0.459 81 T N 0.242 114.796 114.554 0.001 0.000 3.098 81 T HA -0.058 4.292 4.350 0.000 0.000 0.266 81 T C 0.956 175.657 174.700 0.002 0.000 1.145 81 T CA 0.914 63.015 62.100 0.001 0.000 1.092 81 T CB -0.195 68.674 68.868 0.001 0.000 0.908 81 T HN 0.161 nan 8.240 nan 0.000 0.526 82 N N 1.162 119.863 118.700 0.002 0.000 2.313 82 N HA 0.054 4.794 4.740 0.000 0.000 0.207 82 N C 1.122 176.634 175.510 0.003 0.000 1.141 82 N CA -0.021 53.031 53.050 0.003 0.000 0.830 82 N CB 0.054 38.543 38.487 0.004 0.000 1.008 82 N HN 0.354 nan 8.380 nan 0.000 0.481 83 D N 0.230 120.631 120.400 0.002 0.000 2.219 83 D HA -0.137 4.503 4.640 0.000 0.000 0.205 83 D C 0.944 177.246 176.300 0.002 0.000 0.970 83 D CA 1.143 55.144 54.000 0.001 0.000 0.851 83 D CB 0.221 41.021 40.800 0.000 0.000 0.943 83 D HN 0.332 nan 8.370 nan 0.000 0.488 84 E N 0.068 120.270 120.200 0.003 0.000 2.501 84 E HA 0.268 4.618 4.350 0.000 0.000 0.200 84 E C 0.216 176.819 176.600 0.005 0.000 1.016 84 E CA 0.165 56.568 56.400 0.004 0.000 0.921 84 E CB -0.221 29.482 29.700 0.005 0.000 1.034 84 E HN 0.257 nan 8.360 nan 0.000 0.468 85 A N 0.370 123.193 122.820 0.004 0.000 1.658 85 A HA 0.077 4.397 4.320 0.000 0.000 0.220 85 A C 0.501 178.087 177.584 0.004 0.000 1.266 85 A CA 0.953 52.992 52.037 0.005 0.000 0.697 85 A CB -1.482 17.522 19.000 0.006 0.000 1.180 85 A HN 0.723 nan 8.150 nan 0.000 0.226 86 G N 0.566 109.367 108.800 0.002 0.000 2.548 86 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 86 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 86 G C -0.329 174.569 174.900 -0.002 0.000 1.349 86 G CA 0.138 45.238 45.100 0.000 0.000 0.792 86 G HN 0.340 nan 8.290 nan 0.000 0.481 87 D N -0.081 120.316 120.400 -0.005 0.000 2.400 87 D HA 0.136 4.776 4.640 0.000 0.000 0.242 87 D C 2.125 178.421 176.300 -0.007 0.000 1.077 87 D CA 1.270 55.265 54.000 -0.008 0.000 0.943 87 D CB 0.047 40.839 40.800 -0.012 0.000 0.882 87 D HN 0.478 nan 8.370 nan 0.000 0.529 88 G N -0.461 108.336 108.800 -0.004 0.000 2.421 88 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 88 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 88 G C 1.748 176.646 174.900 -0.003 0.000 1.171 88 G CA 0.975 46.073 45.100 -0.003 0.000 0.775 88 G HN 0.220 nan 8.290 nan 0.000 0.543 89 T N 1.077 115.629 114.554 -0.003 0.000 2.607 89 T HA -0.177 4.173 4.350 0.000 0.000 0.267 89 T C 2.643 177.340 174.700 -0.004 0.000 1.049 89 T CA 2.103 64.202 62.100 -0.002 0.000 1.162 89 T CB -0.677 68.191 68.868 -0.002 0.000 0.863 89 T HN 0.328 nan 8.240 nan 0.000 0.424 90 T N 1.444 115.994 114.554 -0.005 0.000 2.833 90 T HA -0.096 4.254 4.350 0.000 0.000 0.269 90 T C 2.187 176.882 174.700 -0.008 0.000 1.054 90 T CA 1.602 63.698 62.100 -0.007 0.000 1.135 90 T CB -0.534 68.329 68.868 -0.009 0.000 0.869 90 T HN 0.432 nan 8.240 nan 0.000 0.466 91 T N 1.722 116.271 114.554 -0.008 0.000 2.896 91 T HA 0.142 4.492 4.350 0.000 0.000 0.263 91 T C 2.474 177.170 174.700 -0.006 0.000 1.050 91 T CA 0.850 62.945 62.100 -0.009 0.000 1.140 91 T CB -0.454 68.409 68.868 -0.010 0.000 0.877 91 T HN 0.409 nan 8.240 nan 0.000 0.457 92 A N 1.649 124.467 122.820 -0.004 0.000 1.883 92 A HA -0.157 4.163 4.320 0.000 0.000 0.217 92 A C 2.530 180.113 177.584 -0.002 0.000 1.186 92 A CA 2.190 54.225 52.037 -0.002 0.000 0.624 92 A CB -1.346 17.654 19.000 -0.001 0.000 0.822 92 A HN 0.462 nan 8.150 nan 0.000 0.444 93 T N -0.297 114.255 114.554 -0.003 0.000 2.643 93 T HA -0.125 4.225 4.350 0.000 0.000 0.264 93 T C 1.882 176.580 174.700 -0.004 0.000 1.045 93 T CA 1.671 63.770 62.100 -0.003 0.000 1.155 93 T CB -0.575 68.291 68.868 -0.003 0.000 0.863 93 T HN 0.147 nan 8.240 nan 0.000 0.420 94 V N 1.469 121.380 119.914 -0.006 0.000 2.469 94 V HA -0.139 3.981 4.120 0.000 0.000 0.251 94 V C 2.427 178.518 176.094 -0.006 0.000 1.064 94 V CA 1.420 63.715 62.300 -0.007 0.000 1.066 94 V CB -0.711 31.106 31.823 -0.010 0.000 0.667 94 V HN 0.399 nan 8.190 nan 0.000 0.461 95 L N -0.336 120.884 121.223 -0.005 0.000 2.023 95 L HA -0.084 4.256 4.340 0.000 0.000 0.205 95 L C 2.776 179.646 176.870 -0.001 0.000 1.073 95 L CA 1.462 56.300 54.840 -0.003 0.000 0.745 95 L CB -0.799 41.259 42.059 -0.003 0.000 0.900 95 L HN 0.335 nan 8.230 nan 0.000 0.435 96 A N -0.546 122.274 122.820 -0.000 0.000 1.903 96 A HA -0.344 3.976 4.320 0.000 0.000 0.219 96 A C 2.230 179.815 177.584 0.002 0.000 1.191 96 A CA 2.228 54.266 52.037 0.001 0.000 0.638 96 A CB -0.808 18.193 19.000 0.002 0.000 0.823 96 A HN 0.535 nan 8.150 nan 0.000 0.451 97 Q N -0.732 119.069 119.800 0.000 0.000 2.135 97 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 97 Q C 2.230 178.231 176.000 0.000 0.000 0.981 97 Q CA 1.766 57.570 55.803 0.001 0.000 0.856 97 Q CB -0.318 28.420 28.738 -0.001 0.000 0.902 97 Q HN 0.649 nan 8.270 nan 0.000 0.425 98 A N 0.631 123.451 122.820 -0.001 0.000 1.855 98 A HA -0.139 4.181 4.320 0.000 0.000 0.215 98 A C 1.991 179.575 177.584 0.000 0.000 1.191 98 A CA 1.212 53.248 52.037 -0.002 0.000 0.613 98 A CB -0.613 18.385 19.000 -0.003 0.000 0.829 98 A HN 0.422 nan 8.150 nan 0.000 0.442 99 I N -0.391 120.180 120.570 0.001 0.000 2.142 99 I HA -0.231 3.939 4.170 0.000 0.000 0.240 99 I C 2.394 178.514 176.117 0.004 0.000 1.078 99 I CA 1.301 62.603 61.300 0.003 0.000 1.343 99 I CB -0.454 37.548 38.000 0.004 0.000 1.046 99 I HN 0.150 nan 8.210 nan 0.000 0.405 100 V N 0.860 120.777 119.914 0.005 0.000 2.287 100 V HA -0.338 3.782 4.120 0.000 0.000 0.248 100 V C 2.655 178.753 176.094 0.006 0.000 1.053 100 V CA 2.156 64.460 62.300 0.007 0.000 1.027 100 V CB -0.854 30.974 31.823 0.008 0.000 0.646 100 V HN 0.430 nan 8.190 nan 0.000 0.447 101 R N -0.180 120.323 120.500 0.004 0.000 2.096 101 R HA -0.223 4.117 4.340 0.000 0.000 0.240 101 R C 2.308 178.610 176.300 0.003 0.000 1.139 101 R CA 2.039 58.141 56.100 0.003 0.000 0.952 101 R CB -0.181 30.120 30.300 0.001 0.000 0.854 101 R HN 0.509 nan 8.270 nan 0.000 0.436 102 E N -0.727 119.475 120.200 0.003 0.000 2.072 102 E HA -0.056 4.294 4.350 0.000 0.000 0.190 102 E C 1.898 178.501 176.600 0.004 0.000 0.982 102 E CA 1.133 57.535 56.400 0.003 0.000 0.803 102 E CB -0.511 29.191 29.700 0.002 0.000 0.755 102 E HN 0.565 nan 8.360 nan 0.000 0.453 103 G N 1.921 110.724 108.800 0.005 0.000 2.511 103 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 103 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 103 G C 1.742 176.647 174.900 0.007 0.000 1.218 103 G CA 0.982 46.086 45.100 0.007 0.000 0.788 103 G HN 0.194 nan 8.290 nan 0.000 0.560 104 L N 0.059 121.287 121.223 0.008 0.000 2.079 104 L HA -0.117 4.223 4.340 0.000 0.000 0.210 104 L C 2.915 179.789 176.870 0.007 0.000 1.081 104 L CA 1.388 56.233 54.840 0.009 0.000 0.752 104 L CB -0.467 41.597 42.059 0.009 0.000 0.896 104 L HN 0.170 nan 8.230 nan 0.000 0.433 105 K N 0.244 120.647 120.400 0.005 0.000 2.020 105 K HA -0.240 4.080 4.320 0.000 0.000 0.212 105 K C 2.222 178.825 176.600 0.004 0.000 1.050 105 K CA 1.759 58.049 56.287 0.004 0.000 0.929 105 K CB -0.231 32.271 32.500 0.003 0.000 0.714 105 K HN 0.335 nan 8.250 nan 0.000 0.443 106 A N 0.834 123.657 122.820 0.005 0.000 1.845 106 A HA -0.145 4.175 4.320 0.000 0.000 0.215 106 A C 2.333 179.920 177.584 0.006 0.000 1.195 106 A CA 1.721 53.760 52.037 0.005 0.000 0.616 106 A CB -0.893 18.110 19.000 0.005 0.000 0.832 106 A HN 0.124 nan 8.150 nan 0.000 0.443 107 V N 0.065 119.983 119.914 0.007 0.000 2.277 107 V HA -0.380 3.740 4.120 0.000 0.000 0.253 107 V C 3.070 179.168 176.094 0.008 0.000 1.067 107 V CA 2.379 64.684 62.300 0.009 0.000 1.047 107 V CB -1.328 30.502 31.823 0.011 0.000 0.649 107 V HN 0.667 nan 8.190 nan 0.000 0.447 108 A N -0.259 122.565 122.820 0.007 0.000 1.917 108 A HA -0.168 4.152 4.320 0.000 0.000 0.219 108 A C 2.245 179.832 177.584 0.004 0.000 1.182 108 A CA 2.135 54.175 52.037 0.006 0.000 0.633 108 A CB -0.748 18.255 19.000 0.004 0.000 0.819 108 A HN 0.715 nan 8.150 nan 0.000 0.448 109 A N -2.176 120.646 122.820 0.004 0.000 2.239 109 A HA 0.386 4.706 4.320 0.000 0.000 0.209 109 A C 1.866 179.452 177.584 0.003 0.000 1.171 109 A CA 1.305 53.343 52.037 0.003 0.000 0.768 109 A CB -0.957 18.045 19.000 0.002 0.000 0.790 109 A HN 1.920 nan 8.150 nan 0.000 0.478 110 G N -1.897 106.905 108.800 0.004 0.000 2.254 110 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 110 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 110 G C 0.335 175.238 174.900 0.004 0.000 1.003 110 G CA 0.083 45.185 45.100 0.004 0.000 0.622 110 G HN 0.370 nan 8.290 nan 0.000 0.507 111 M N 1.555 121.157 119.600 0.005 0.000 2.245 111 M HA 0.109 4.589 4.480 0.000 0.000 0.335 111 M C 0.840 177.144 176.300 0.006 0.000 1.155 111 M CA 0.046 55.349 55.300 0.005 0.000 1.055 111 M CB 0.219 32.822 32.600 0.005 0.000 1.670 111 M HN 0.356 nan 8.290 nan 0.000 0.447 112 N N 5.271 123.975 118.700 0.006 0.000 2.452 112 N HA 0.090 4.830 4.740 0.000 0.000 0.266 112 N C -1.951 173.564 175.510 0.009 0.000 1.175 112 N CA -1.589 51.465 53.050 0.008 0.000 0.945 112 N CB 0.970 39.461 38.487 0.007 0.000 1.063 112 N HN 0.334 nan 8.380 nan 0.000 0.472 113 P HA -0.167 nan 4.420 nan 0.000 0.215 113 P C 1.606 178.913 177.300 0.011 0.000 1.157 113 P CA 1.324 64.431 63.100 0.012 0.000 0.868 113 P CB 0.168 31.877 31.700 0.015 0.000 0.788 114 M N -0.126 119.480 119.600 0.011 0.000 2.106 114 M HA -0.149 4.331 4.480 0.000 0.000 0.259 114 M C 1.705 178.010 176.300 0.009 0.000 1.068 114 M CA 1.650 56.956 55.300 0.010 0.000 1.100 114 M CB -1.907 30.699 32.600 0.010 0.000 1.351 114 M HN -0.026 nan 8.290 nan 0.000 0.404 115 D N 0.635 121.040 120.400 0.008 0.000 2.084 115 D HA -0.055 4.585 4.640 0.000 0.000 0.196 115 D C 2.358 178.662 176.300 0.007 0.000 0.985 115 D CA 1.033 55.037 54.000 0.007 0.000 0.826 115 D CB -0.308 40.496 40.800 0.006 0.000 0.978 115 D HN 0.313 nan 8.370 nan 0.000 0.456 116 L N 0.934 122.161 121.223 0.007 0.000 2.043 116 L HA -0.198 4.142 4.340 0.000 0.000 0.212 116 L C 2.521 179.396 176.870 0.007 0.000 1.075 116 L CA 1.193 56.037 54.840 0.007 0.000 0.752 116 L CB -0.448 41.616 42.059 0.008 0.000 0.891 116 L HN -0.000 nan 8.230 nan 0.000 0.432 117 K N 0.503 120.908 120.400 0.008 0.000 2.152 117 K HA -0.243 4.077 4.320 0.000 0.000 0.206 117 K C 2.245 178.849 176.600 0.007 0.000 1.048 117 K CA 1.532 57.824 56.287 0.008 0.000 0.933 117 K CB 0.048 32.554 32.500 0.009 0.000 0.721 117 K HN 0.137 nan 8.250 nan 0.000 0.447 118 R N -0.030 120.475 120.500 0.007 0.000 2.055 118 R HA -0.017 4.323 4.340 0.000 0.000 0.228 118 R C 2.316 178.620 176.300 0.007 0.000 1.143 118 R CA 2.024 58.128 56.100 0.007 0.000 0.945 118 R CB -1.222 29.082 30.300 0.006 0.000 0.841 118 R HN 0.208 nan 8.270 nan 0.000 0.429 119 G N 0.527 109.331 108.800 0.007 0.000 2.479 119 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 119 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 119 G C 1.477 176.381 174.900 0.007 0.000 1.115 119 G CA 1.083 46.187 45.100 0.007 0.000 0.757 119 G HN 0.367 nan 8.290 nan 0.000 0.560 120 I N 0.319 120.893 120.570 0.007 0.000 2.333 120 I HA -0.050 4.120 4.170 0.000 0.000 0.246 120 I C 2.152 178.273 176.117 0.007 0.000 1.106 120 I CA 0.796 62.100 61.300 0.007 0.000 1.411 120 I CB -0.044 37.960 38.000 0.007 0.000 1.082 120 I HN 0.010 nan 8.210 nan 0.000 0.420 121 D N 0.384 120.789 120.400 0.007 0.000 2.117 121 D HA -0.125 4.515 4.640 0.000 0.000 0.198 121 D C 2.319 178.623 176.300 0.007 0.000 0.982 121 D CA 1.039 55.043 54.000 0.007 0.000 0.828 121 D CB -0.187 40.617 40.800 0.006 0.000 0.967 121 D HN 0.084 nan 8.370 nan 0.000 0.464 122 V N 1.619 121.537 119.914 0.007 0.000 2.216 122 V HA -0.270 3.850 4.120 0.000 0.000 0.243 122 V C 2.586 178.685 176.094 0.008 0.000 1.044 122 V CA 2.073 64.378 62.300 0.008 0.000 0.995 122 V CB -0.998 30.829 31.823 0.007 0.000 0.633 122 V HN 0.200 nan 8.190 nan 0.000 0.446 123 A N -0.704 122.121 122.820 0.008 0.000 1.971 123 A HA -0.334 3.986 4.320 0.000 0.000 0.222 123 A C 2.323 179.912 177.584 0.010 0.000 1.182 123 A CA 2.955 54.998 52.037 0.009 0.000 0.649 123 A CB -1.159 17.846 19.000 0.009 0.000 0.818 123 A HN 0.576 nan 8.150 nan 0.000 0.458 124 T N -0.200 114.360 114.554 0.009 0.000 2.737 124 T HA 0.041 4.391 4.350 0.000 0.000 0.265 124 T C 2.268 176.974 174.700 0.010 0.000 1.038 124 T CA 1.608 63.713 62.100 0.009 0.000 1.144 124 T CB -0.478 68.395 68.868 0.008 0.000 0.866 124 T HN 0.662 nan 8.240 nan 0.000 0.434 125 A N 1.956 124.782 122.820 0.010 0.000 1.908 125 A HA -0.144 4.176 4.320 0.000 0.000 0.218 125 A C 2.274 179.866 177.584 0.012 0.000 1.181 125 A CA 1.355 53.398 52.037 0.010 0.000 0.627 125 A CB -0.378 18.628 19.000 0.009 0.000 0.818 125 A HN 0.253 nan 8.150 nan 0.000 0.445 126 K N -0.350 120.057 120.400 0.012 0.000 2.152 126 K HA -0.088 4.232 4.320 0.000 0.000 0.206 126 K C 1.910 178.519 176.600 0.016 0.000 1.048 126 K CA 1.471 57.766 56.287 0.014 0.000 0.933 126 K CB -0.493 32.015 32.500 0.013 0.000 0.721 126 K HN 0.424 nan 8.250 nan 0.000 0.447 127 V N 0.476 120.400 119.914 0.015 0.000 2.500 127 V HA -0.103 4.017 4.120 0.000 0.000 0.243 127 V C 2.308 178.412 176.094 0.018 0.000 1.039 127 V CA 0.744 63.055 62.300 0.017 0.000 1.053 127 V CB -0.148 31.684 31.823 0.015 0.000 0.695 127 V HN -0.083 nan 8.190 nan 0.000 0.463 128 V N 0.707 120.630 119.914 0.015 0.000 2.828 128 V HA -0.263 3.857 4.120 0.000 0.000 0.260 128 V C 2.306 178.410 176.094 0.018 0.000 1.101 128 V CA 2.319 64.628 62.300 0.015 0.000 1.123 128 V CB -0.501 31.329 31.823 0.013 0.000 0.704 128 V HN 0.721 nan 8.190 nan 0.000 0.493 129 E N 0.430 120.641 120.200 0.018 0.000 2.079 129 E HA -0.023 4.327 4.350 0.000 0.000 0.191 129 E C 2.216 178.830 176.600 0.024 0.000 0.961 129 E CA 0.807 57.219 56.400 0.020 0.000 0.823 129 E CB -0.194 29.516 29.700 0.017 0.000 0.789 129 E HN 0.451 nan 8.360 nan 0.000 0.459 130 A N 0.930 123.764 122.820 0.025 0.000 2.194 130 A HA -0.138 4.182 4.320 0.000 0.000 0.220 130 A C 1.974 179.579 177.584 0.036 0.000 1.162 130 A CA 0.947 53.002 52.037 0.029 0.000 0.674 130 A CB -0.553 18.465 19.000 0.029 0.000 0.789 130 A HN 0.375 nan 8.150 nan 0.000 0.470 131 I N -0.825 119.765 120.570 0.033 0.000 2.270 131 I HA -0.151 4.019 4.170 0.000 0.000 0.239 131 I C 2.252 178.396 176.117 0.044 0.000 1.080 131 I CA 0.888 62.211 61.300 0.039 0.000 1.383 131 I CB -0.129 37.889 38.000 0.030 0.000 1.097 131 I HN 0.153 nan 8.210 nan 0.000 0.420 132 K N 0.586 121.008 120.400 0.036 0.000 2.044 132 K HA -0.177 4.143 4.320 0.000 0.000 0.210 132 K C 1.638 178.261 176.600 0.039 0.000 1.049 132 K CA 1.791 58.100 56.287 0.036 0.000 0.927 132 K CB -0.945 31.572 32.500 0.028 0.000 0.713 132 K HN 0.389 nan 8.250 nan 0.000 0.443 133 S N 0.111 115.832 115.700 0.036 0.000 3.305 133 S HA 0.316 4.786 4.470 0.000 0.000 0.248 133 S C 0.656 175.283 174.600 0.045 0.000 1.288 133 S CA 0.270 58.491 58.200 0.035 0.000 1.249 133 S CB -0.194 63.023 63.200 0.029 0.000 1.116 133 S HN 0.315 nan 8.310 nan 0.000 0.465 134 A N -0.618 122.237 122.820 0.058 0.000 2.418 134 A HA 0.642 4.962 4.320 0.000 0.000 0.204 134 A C 0.428 178.081 177.584 0.116 0.000 1.744 134 A CA 0.099 52.185 52.037 0.082 0.000 1.159 134 A CB -0.423 18.629 19.000 0.087 0.000 1.020 134 A HN 1.079 nan 8.150 nan 0.000 0.451 135 A N 1.117 123.995 122.820 0.096 0.000 2.274 135 A HA 0.659 4.979 4.320 0.000 0.000 0.309 135 A C 0.240 177.874 177.584 0.082 0.000 1.226 135 A CA -0.472 51.639 52.037 0.123 0.000 0.853 135 A CB 0.144 19.200 19.000 0.093 0.000 1.146 135 A HN 0.423 nan 8.150 nan 0.000 0.518 136 R N 2.812 123.362 120.500 0.082 0.000 2.442 136 R HA 0.282 4.622 4.340 0.000 0.000 0.291 136 R C -2.473 173.833 176.300 0.011 0.000 1.069 136 R CA -1.198 54.888 56.100 -0.023 0.000 1.022 136 R CB 0.172 30.365 30.300 -0.180 0.000 0.976 136 R HN 0.470 nan 8.270 nan 0.000 0.443 137 P HA 0.118 nan 4.420 nan 0.000 0.274 137 P C -0.781 176.520 177.300 0.001 0.000 1.246 137 P CA -0.404 62.699 63.100 0.005 0.000 0.795 137 P CB 0.748 32.446 31.700 -0.002 0.000 1.006 138 V N 2.230 122.149 119.914 0.008 0.000 2.439 138 V HA 0.242 4.362 4.120 0.000 0.000 0.277 138 V C 0.600 176.695 176.094 0.002 0.000 1.008 138 V CA -0.192 62.111 62.300 0.006 0.000 0.846 138 V CB 0.401 32.235 31.823 0.017 0.000 1.031 138 V HN 0.691 nan 8.190 nan 0.000 0.441 139 N N 1.918 120.615 118.700 -0.004 0.000 2.594 139 N HA 0.089 4.829 4.740 0.000 0.000 0.237 139 N C 0.418 175.923 175.510 -0.008 0.000 1.057 139 N CA -0.595 52.452 53.050 -0.005 0.000 0.883 139 N CB 0.393 38.877 38.487 -0.006 0.000 1.538 139 N HN 0.517 nan 8.380 nan 0.000 0.451 140 D N 1.356 121.750 120.400 -0.010 0.000 2.419 140 D HA 0.056 4.696 4.640 0.000 0.000 0.236 140 D C 0.394 176.687 176.300 -0.012 0.000 1.165 140 D CA 0.357 54.350 54.000 -0.012 0.000 0.882 140 D CB 1.623 42.415 40.800 -0.014 0.000 1.201 140 D HN 0.011 nan 8.370 nan 0.000 0.443 141 S N 0.305 115.997 115.700 -0.014 0.000 2.522 141 S HA -0.084 4.386 4.470 0.000 0.000 0.227 141 S C 1.801 176.392 174.600 -0.016 0.000 0.986 141 S CA 0.782 58.972 58.200 -0.016 0.000 0.929 141 S CB 0.096 63.284 63.200 -0.019 0.000 0.769 141 S HN 0.528 nan 8.310 nan 0.000 0.529 142 S N 1.145 116.837 115.700 -0.013 0.000 2.425 142 S HA 0.067 4.537 4.470 0.000 0.000 0.225 142 S C 1.474 176.069 174.600 -0.008 0.000 1.024 142 S CA 0.246 58.439 58.200 -0.012 0.000 0.951 142 S CB -0.190 63.002 63.200 -0.012 0.000 0.796 142 S HN 0.545 nan 8.310 nan 0.000 0.498 143 E N 1.355 121.550 120.200 -0.008 0.000 2.042 143 E HA 0.076 4.426 4.350 0.000 0.000 0.189 143 E C 1.919 178.521 176.600 0.002 0.000 0.974 143 E CA 0.722 57.120 56.400 -0.003 0.000 0.806 143 E CB -0.375 29.322 29.700 -0.006 0.000 0.769 143 E HN 0.218 nan 8.360 nan 0.000 0.451 144 V N 1.356 121.269 119.914 -0.003 0.000 2.828 144 V HA -0.232 3.888 4.120 0.000 0.000 0.260 144 V C 1.938 178.027 176.094 -0.007 0.000 1.101 144 V CA 1.768 64.066 62.300 -0.003 0.000 1.123 144 V CB -0.497 31.320 31.823 -0.009 0.000 0.704 144 V HN 0.341 nan 8.190 nan 0.000 0.493 145 A N -0.973 121.841 122.820 -0.010 0.000 2.169 145 A HA 0.008 4.328 4.320 0.000 0.000 0.210 145 A C 2.046 179.628 177.584 -0.003 0.000 1.168 145 A CA 0.866 52.894 52.037 -0.015 0.000 0.813 145 A CB -0.032 18.954 19.000 -0.022 0.000 0.861 145 A HN 0.514 nan 8.150 nan 0.000 0.481 146 Q N -0.558 119.246 119.800 0.006 0.000 2.250 146 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 146 Q C 1.413 177.429 176.000 0.027 0.000 0.941 146 Q CA 1.595 57.409 55.803 0.017 0.000 0.872 146 Q CB -0.072 28.678 28.738 0.020 0.000 0.965 146 Q HN 0.238 nan 8.270 nan 0.000 0.480 147 V N 0.023 119.952 119.914 0.026 0.000 2.951 147 V HA 0.041 4.161 4.120 0.000 0.000 0.255 147 V C 1.910 178.017 176.094 0.021 0.000 1.088 147 V CA 1.484 63.803 62.300 0.032 0.000 1.109 147 V CB -0.125 31.718 31.823 0.034 0.000 0.724 147 V HN 0.567 nan 8.190 nan 0.000 0.471 148 G N -0.795 108.011 108.800 0.011 0.000 2.464 148 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 148 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 148 G C 1.663 176.569 174.900 0.010 0.000 1.138 148 G CA 1.237 46.340 45.100 0.004 0.000 0.793 148 G HN 0.438 nan 8.290 nan 0.000 0.539 149 T N 1.134 115.696 114.554 0.015 0.000 2.770 149 T HA 0.060 4.410 4.350 0.000 0.000 0.258 149 T C 2.409 177.125 174.700 0.027 0.000 1.039 149 T CA 0.482 62.596 62.100 0.024 0.000 1.143 149 T CB -0.120 68.763 68.868 0.025 0.000 0.866 149 T HN 0.177 nan 8.240 nan 0.000 0.428 150 I N 1.194 121.781 120.570 0.028 0.000 2.194 150 I HA -0.184 3.986 4.170 0.000 0.000 0.246 150 I C 2.395 178.526 176.117 0.022 0.000 1.093 150 I CA 1.032 62.349 61.300 0.029 0.000 1.355 150 I CB -0.326 37.696 38.000 0.037 0.000 1.046 150 I HN 0.153 nan 8.210 nan 0.000 0.413 151 S N 0.132 115.845 115.700 0.021 0.000 2.595 151 S HA 0.047 4.517 4.470 0.000 0.000 0.235 151 S C 1.310 175.920 174.600 0.017 0.000 0.974 151 S CA 0.902 59.112 58.200 0.016 0.000 0.942 151 S CB -0.134 63.075 63.200 0.015 0.000 0.766 151 S HN 0.518 nan 8.310 nan 0.000 0.536 152 A N 0.829 123.662 122.820 0.022 0.000 2.631 152 A HA 0.434 4.754 4.320 0.000 0.000 0.294 152 A C 0.518 178.118 177.584 0.027 0.000 1.156 152 A CA -0.467 51.586 52.037 0.027 0.000 0.963 152 A CB -0.407 18.615 19.000 0.037 0.000 1.202 152 A HN 0.497 nan 8.150 nan 0.000 0.523 153 N N -1.236 117.476 118.700 0.020 0.000 2.713 153 N HA -0.252 4.488 4.740 0.000 0.000 0.251 153 N C 0.813 176.336 175.510 0.022 0.000 1.117 153 N CA 1.008 54.068 53.050 0.017 0.000 0.770 153 N CB -0.884 37.610 38.487 0.012 0.000 1.137 153 N HN 1.388 nan 8.380 nan 0.000 0.566 154 G N -0.573 108.244 108.800 0.028 0.000 2.192 154 G HA2 -0.229 3.731 3.960 0.000 0.000 0.193 154 G HA3 -0.229 3.731 3.960 0.000 0.000 0.193 154 G C -0.350 174.577 174.900 0.044 0.000 0.999 154 G CA -0.180 44.940 45.100 0.032 0.000 0.659 154 G HN 0.350 nan 8.290 nan 0.000 0.503 155 E N 1.962 122.194 120.200 0.054 0.000 1.774 155 E HA 0.246 4.596 4.350 0.000 0.000 0.265 155 E C 1.626 178.285 176.600 0.100 0.000 1.207 155 E CA 0.527 56.979 56.400 0.086 0.000 1.054 155 E CB 0.130 29.889 29.700 0.099 0.000 1.074 155 E HN 0.521 nan 8.360 nan 0.000 0.433 156 S N 1.767 117.522 115.700 0.092 0.000 2.465 156 S HA -0.197 4.273 4.470 0.000 0.000 0.241 156 S C 1.534 176.193 174.600 0.099 0.000 1.000 156 S CA 0.526 58.772 58.200 0.077 0.000 0.964 156 S CB -0.232 63.009 63.200 0.067 0.000 0.763 156 S HN 0.540 nan 8.310 nan 0.000 0.512 157 F N 2.136 122.088 119.950 0.003 0.000 2.163 157 F HA 0.155 4.682 4.527 0.000 0.000 0.297 157 F C 1.737 177.538 175.800 0.002 0.000 1.094 157 F CA 0.875 58.876 58.000 0.002 0.000 1.290 157 F CB -0.198 38.803 39.000 0.001 0.000 1.017 157 F HN 0.100 nan 8.300 nan 0.000 0.483 158 I N -0.225 120.377 120.570 0.052 0.000 2.761 158 I HA -0.054 4.116 4.170 0.000 0.000 0.261 158 I C 2.625 178.697 176.117 -0.074 0.000 1.198 158 I CA 0.921 62.198 61.300 -0.039 0.000 1.482 158 I CB -1.089 36.951 38.000 0.067 0.000 1.100 158 I HN 0.251 nan 8.210 nan 0.000 0.445 159 G N 0.034 108.810 108.800 -0.040 0.000 2.422 159 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 159 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 159 G C 1.640 176.498 174.900 -0.070 0.000 1.146 159 G CA 0.334 45.412 45.100 -0.036 0.000 0.769 159 G HN 0.263 nan 8.290 nan 0.000 0.547 160 Q N -0.628 119.102 119.800 -0.116 0.000 2.163 160 Q HA -0.011 4.329 4.340 0.000 0.000 0.198 160 Q C 2.652 178.544 176.000 -0.179 0.000 0.954 160 Q CA 0.932 56.655 55.803 -0.134 0.000 0.851 160 Q CB -0.067 28.584 28.738 -0.145 0.000 0.928 160 Q HN 0.402 nan 8.270 nan 0.000 0.459 161 Q N 0.711 120.343 119.800 -0.280 0.000 2.077 161 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 161 Q C 1.933 177.847 176.000 -0.143 0.000 0.989 161 Q CA 1.574 57.213 55.803 -0.273 0.000 0.853 161 Q CB -0.275 28.252 28.738 -0.351 0.000 0.907 161 Q HN 0.400 nan 8.270 nan 0.000 0.418 162 I N -0.504 120.002 120.570 -0.106 0.000 2.286 162 I HA -0.216 3.954 4.170 0.000 0.000 0.245 162 I C 2.138 178.222 176.117 -0.055 0.000 1.104 162 I CA 0.910 62.172 61.300 -0.063 0.000 1.397 162 I CB -0.469 37.506 38.000 -0.042 0.000 1.072 162 I HN 0.196 nan 8.210 nan 0.000 0.417 163 A N 0.313 123.098 122.820 -0.059 0.000 1.948 163 A HA -0.306 4.014 4.320 0.000 0.000 0.220 163 A C 2.210 179.765 177.584 -0.047 0.000 1.177 163 A CA 2.269 54.279 52.037 -0.046 0.000 0.636 163 A CB -0.674 18.299 19.000 -0.046 0.000 0.815 163 A HN 0.464 nan 8.150 nan 0.000 0.449 164 E N -0.298 119.865 120.200 -0.063 0.000 2.007 164 E HA -0.086 4.264 4.350 0.000 0.000 0.194 164 E C 2.213 178.786 176.600 -0.045 0.000 0.999 164 E CA 1.491 57.857 56.400 -0.057 0.000 0.811 164 E CB -0.412 29.244 29.700 -0.075 0.000 0.762 164 E HN 0.499 nan 8.360 nan 0.000 0.450 165 A N 0.277 123.068 122.820 -0.048 0.000 1.958 165 A HA -0.277 4.043 4.320 0.000 0.000 0.221 165 A C 2.248 179.814 177.584 -0.030 0.000 1.178 165 A CA 2.101 54.115 52.037 -0.037 0.000 0.642 165 A CB -0.641 18.337 19.000 -0.037 0.000 0.816 165 A HN 0.434 nan 8.150 nan 0.000 0.453 166 M N -1.574 118.008 119.600 -0.030 0.000 2.156 166 M HA -0.101 4.379 4.480 0.000 0.000 0.264 166 M C 2.100 178.387 176.300 -0.021 0.000 1.067 166 M CA 1.318 56.605 55.300 -0.023 0.000 1.131 166 M CB 0.016 32.603 32.600 -0.021 0.000 1.368 166 M HN 0.454 nan 8.290 nan 0.000 0.416 167 Q N -0.509 119.277 119.800 -0.024 0.000 2.431 167 Q HA -0.076 4.264 4.340 0.000 0.000 0.210 167 Q C 1.085 177.073 176.000 -0.020 0.000 0.958 167 Q CA 0.532 56.323 55.803 -0.021 0.000 0.957 167 Q CB 0.257 28.981 28.738 -0.023 0.000 1.007 167 Q HN 0.295 nan 8.270 nan 0.000 0.511 168 R N -1.800 118.687 120.500 -0.021 0.000 2.435 168 R HA 0.117 4.457 4.340 0.000 0.000 0.221 168 R C 0.571 176.860 176.300 -0.018 0.000 0.885 168 R CA 0.444 56.532 56.100 -0.019 0.000 1.018 168 R CB 1.238 31.525 30.300 -0.022 0.000 1.259 168 R HN 0.009 nan 8.270 nan 0.000 0.597 169 V N 0.004 119.907 119.914 -0.018 0.000 3.070 169 V HA 0.468 4.588 4.120 0.000 0.000 0.355 169 V C 0.055 176.140 176.094 -0.015 0.000 1.400 169 V CA -0.187 62.102 62.300 -0.017 0.000 1.170 169 V CB 0.388 32.199 31.823 -0.020 0.000 1.169 169 V HN 0.399 nan 8.190 nan 0.000 0.554 170 G N 1.620 110.412 108.800 -0.013 0.000 2.757 170 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 170 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 170 G C 0.254 175.148 174.900 -0.011 0.000 1.452 170 G CA 0.018 45.112 45.100 -0.011 0.000 0.922 170 G HN 0.256 nan 8.290 nan 0.000 0.588 171 N N 0.689 119.384 118.700 -0.008 0.000 2.334 171 N HA -0.063 4.677 4.740 0.000 0.000 0.187 171 N C 1.197 176.703 175.510 -0.005 0.000 1.016 171 N CA 1.776 54.822 53.050 -0.007 0.000 0.879 171 N CB 0.089 38.573 38.487 -0.004 0.000 0.965 171 N HN 0.754 nan 8.380 nan 0.000 0.438 172 E N -0.480 119.717 120.200 -0.005 0.000 3.582 172 E HA 0.286 4.636 4.350 0.000 0.000 0.217 172 E C 0.592 177.187 176.600 -0.007 0.000 1.092 172 E CA -0.315 56.083 56.400 -0.004 0.000 1.365 172 E CB 0.492 30.192 29.700 0.000 0.000 1.278 172 E HN 0.152 nan 8.360 nan 0.000 0.439 173 G N 0.460 109.253 108.800 -0.011 0.000 2.975 173 G HA2 0.308 4.268 3.960 0.000 0.000 0.159 173 G HA3 0.308 4.268 3.960 0.000 0.000 0.159 173 G C -0.315 174.573 174.900 -0.020 0.000 1.525 173 G CA -0.252 44.839 45.100 -0.016 0.000 1.075 173 G HN 0.165 nan 8.290 nan 0.000 0.574 174 V N 0.654 120.552 119.914 -0.026 0.000 2.538 174 V HA 0.504 4.624 4.120 0.000 0.000 0.265 174 V C -0.736 175.339 176.094 -0.032 0.000 0.977 174 V CA -0.671 61.610 62.300 -0.033 0.000 0.852 174 V CB 0.045 31.839 31.823 -0.047 0.000 1.058 174 V HN 0.431 nan 8.190 nan 0.000 0.462 175 I N 4.379 124.934 120.570 -0.025 0.000 2.713 175 I HA 0.593 4.763 4.170 0.000 0.000 0.300 175 I C 0.323 176.428 176.117 -0.021 0.000 1.009 175 I CA -0.071 61.215 61.300 -0.023 0.000 1.305 175 I CB 1.931 39.920 38.000 -0.020 0.000 1.430 175 I HN 0.490 nan 8.210 nan 0.000 0.546 176 T N 3.759 118.302 114.554 -0.019 0.000 3.223 176 T HA 0.131 4.481 4.350 0.000 0.000 0.334 176 T C -0.547 174.148 174.700 -0.009 0.000 0.940 176 T CA -0.352 61.740 62.100 -0.014 0.000 1.272 176 T CB 0.793 69.649 68.868 -0.020 0.000 0.982 176 T HN 0.384 nan 8.240 nan 0.000 0.512 177 V N 2.775 122.686 119.914 -0.004 0.000 2.599 177 V HA 0.375 4.495 4.120 0.000 0.000 0.300 177 V C -0.082 176.016 176.094 0.006 0.000 1.034 177 V CA 0.953 63.254 62.300 0.002 0.000 1.115 177 V CB 0.788 32.615 31.823 0.007 0.000 0.934 177 V HN 0.841 nan 8.190 nan 0.000 0.485 178 E N 3.452 123.657 120.200 0.008 0.000 2.408 178 E HA 0.445 4.795 4.350 0.000 0.000 0.275 178 E C -1.131 175.478 176.600 0.014 0.000 0.935 178 E CA -0.818 55.587 56.400 0.009 0.000 0.775 178 E CB 2.030 31.732 29.700 0.004 0.000 1.277 178 E HN 0.835 nan 8.360 nan 0.000 0.455 179 E N 1.066 121.274 120.200 0.013 0.000 2.373 179 E HA 0.179 4.529 4.350 0.000 0.000 0.263 179 E C -0.245 176.363 176.600 0.013 0.000 1.073 179 E CA -0.255 56.154 56.400 0.015 0.000 0.894 179 E CB 0.821 30.527 29.700 0.011 0.000 1.008 179 E HN 0.226 nan 8.360 nan 0.000 0.420 180 N N 0.177 118.887 118.700 0.016 0.000 3.223 180 N HA 0.231 4.971 4.740 0.000 0.000 0.350 180 N C 0.141 175.656 175.510 0.010 0.000 1.425 180 N CA -0.343 52.715 53.050 0.014 0.000 0.668 180 N CB 0.786 39.285 38.487 0.020 0.000 1.435 180 N HN 0.212 nan 8.380 nan 0.000 0.569 181 K N -0.548 119.858 120.400 0.009 0.000 2.758 181 K HA 0.370 4.690 4.320 0.000 0.000 0.247 181 K C 1.069 177.671 176.600 0.004 0.000 1.155 181 K CA -0.154 56.136 56.287 0.005 0.000 1.011 181 K CB -1.046 31.457 32.500 0.004 0.000 1.633 181 K HN 0.478 nan 8.250 nan 0.000 0.438 182 G N 1.572 110.374 108.800 0.004 0.000 2.553 182 G HA2 0.289 4.249 3.960 0.000 0.000 0.278 182 G HA3 0.289 4.249 3.960 0.000 0.000 0.278 182 G C -0.004 174.897 174.900 0.002 0.000 1.349 182 G CA -0.542 44.559 45.100 0.001 0.000 1.037 182 G HN 0.136 nan 8.290 nan 0.000 0.508 183 M N 1.626 121.223 119.600 -0.005 0.000 3.709 183 M HA 0.224 4.704 4.480 0.000 0.000 0.197 183 M C -0.193 176.108 176.300 0.000 0.000 1.511 183 M CA 0.387 55.679 55.300 -0.014 0.000 1.688 183 M CB -0.419 32.163 32.600 -0.031 0.000 1.109 183 M HN 0.401 nan 8.290 nan 0.000 0.561 184 E N -0.234 119.979 120.200 0.022 0.000 2.241 184 E HA 0.442 4.792 4.350 0.000 0.000 0.263 184 E C -1.364 175.280 176.600 0.074 0.000 0.882 184 E CA -0.582 55.845 56.400 0.045 0.000 0.769 184 E CB 1.205 30.925 29.700 0.032 0.000 1.185 184 E HN 0.156 nan 8.360 nan 0.000 0.415 185 T N 3.105 117.738 114.554 0.132 0.000 2.771 185 T HA 0.452 4.802 4.350 0.000 0.000 0.281 185 T C -0.298 174.461 174.700 0.098 0.000 0.982 185 T CA -0.739 61.457 62.100 0.159 0.000 0.978 185 T CB 1.001 70.080 68.868 0.352 0.000 0.930 185 T HN 0.569 nan 8.240 nan 0.000 0.447 186 E N 0.615 120.845 120.200 0.050 0.000 2.408 186 E HA 0.636 4.986 4.350 0.000 0.000 0.275 186 E C -1.524 175.075 176.600 -0.001 0.000 0.935 186 E CA -1.271 55.140 56.400 0.019 0.000 0.775 186 E CB 1.672 31.383 29.700 0.019 0.000 1.277 186 E HN 0.243 nan 8.360 nan 0.000 0.455 187 V N 1.557 121.462 119.914 -0.015 0.000 2.235 187 V HA 0.235 4.356 4.120 0.000 0.000 0.266 187 V C -0.120 175.964 176.094 -0.017 0.000 1.055 187 V CA -0.596 61.691 62.300 -0.022 0.000 0.844 187 V CB 0.094 31.894 31.823 -0.038 0.000 1.097 187 V HN 0.640 nan 8.190 nan 0.000 0.453 188 E N 1.663 121.856 120.200 -0.012 0.000 2.369 188 E HA 0.461 4.811 4.350 0.000 0.000 0.255 188 E C -0.662 175.929 176.600 -0.015 0.000 1.172 188 E CA -0.354 56.039 56.400 -0.011 0.000 0.932 188 E CB 1.942 31.638 29.700 -0.008 0.000 1.040 188 E HN 0.388 nan 8.360 nan 0.000 0.454 189 V N 2.794 122.699 119.914 -0.014 0.000 2.384 189 V HA 0.102 4.222 4.120 0.000 0.000 0.257 189 V C -0.048 176.036 176.094 -0.017 0.000 0.969 189 V CA -0.504 61.786 62.300 -0.017 0.000 0.910 189 V CB 0.523 32.336 31.823 -0.017 0.000 1.150 189 V HN 0.386 nan 8.190 nan 0.000 0.481 190 V N 0.968 120.871 119.914 -0.018 0.000 3.566 190 V HA 0.160 4.280 4.120 0.000 0.000 0.301 190 V C 0.696 176.777 176.094 -0.022 0.000 1.105 190 V CA -0.389 61.900 62.300 -0.018 0.000 1.142 190 V CB 0.553 32.365 31.823 -0.019 0.000 1.107 190 V HN 0.703 nan 8.190 nan 0.000 0.481 191 E N 1.830 122.018 120.200 -0.020 0.000 2.035 191 E HA 0.569 4.919 4.350 0.000 0.000 0.271 191 E C 0.119 176.700 176.600 -0.031 0.000 0.953 191 E CA 0.066 56.452 56.400 -0.023 0.000 0.777 191 E CB 1.246 30.937 29.700 -0.015 0.000 1.104 191 E HN 0.858 nan 8.360 nan 0.000 0.408 192 G N 1.466 110.238 108.800 -0.045 0.000 2.866 192 G HA2 0.705 4.665 3.960 0.000 0.000 0.289 192 G HA3 0.705 4.665 3.960 0.000 0.000 0.289 192 G C -0.935 173.906 174.900 -0.099 0.000 1.396 192 G CA -0.582 44.477 45.100 -0.068 0.000 0.848 192 G HN 0.350 nan 8.290 nan 0.000 0.515 193 M N -0.769 118.732 119.600 -0.166 0.000 2.745 193 M HA 0.602 5.082 4.480 0.000 0.000 0.290 193 M C -1.660 174.418 176.300 -0.370 0.000 1.262 193 M CA -0.806 54.348 55.300 -0.243 0.000 0.795 193 M CB 2.758 35.194 32.600 -0.273 0.000 1.758 193 M HN 0.484 nan 8.290 nan 0.000 0.461 194 Q N 2.130 121.675 119.800 -0.425 0.000 2.759 194 Q HA 0.265 4.605 4.340 0.000 0.000 0.225 194 Q C -1.864 173.952 176.000 -0.307 0.000 0.823 194 Q CA -0.204 55.356 55.803 -0.406 0.000 0.828 194 Q CB 0.941 29.565 28.738 -0.189 0.000 1.425 194 Q HN 0.582 nan 8.270 nan 0.000 0.449 195 F N 1.218 121.152 119.950 -0.026 0.000 2.313 195 F HA 0.138 4.665 4.527 0.000 0.000 0.288 195 F C 1.507 177.289 175.800 -0.030 0.000 1.274 195 F CA 0.059 58.036 58.000 -0.038 0.000 1.241 195 F CB 0.306 39.278 39.000 -0.046 0.000 1.409 195 F HN 0.391 nan 8.300 nan 0.000 0.511 196 D N -0.269 120.249 120.400 0.197 0.000 2.593 196 D HA 0.204 4.844 4.640 0.000 0.000 0.241 196 D C -0.121 176.223 176.300 0.074 0.000 1.257 196 D CA 0.149 54.208 54.000 0.099 0.000 0.828 196 D CB 0.300 41.152 40.800 0.087 0.000 1.049 196 D HN 0.330 nan 8.370 nan 0.000 0.490 197 R N -0.941 119.614 120.500 0.091 0.000 2.854 197 R HA 0.617 4.957 4.340 0.000 0.000 0.271 197 R C 0.381 176.681 176.300 -0.000 0.000 0.994 197 R CA -0.639 55.474 56.100 0.022 0.000 0.945 197 R CB 2.229 32.521 30.300 -0.012 0.000 1.194 197 R HN 0.009 nan 8.270 nan 0.000 0.476 198 G N 0.316 109.057 108.800 -0.098 0.000 3.134 198 G HA2 0.284 4.244 3.960 0.000 0.000 0.158 198 G HA3 0.284 4.244 3.960 0.000 0.000 0.158 198 G C -0.984 173.829 174.900 -0.146 0.000 1.334 198 G CA -0.243 44.731 45.100 -0.210 0.000 1.001 198 G HN 0.501 nan 8.290 nan 0.000 0.600 199 Y N -1.687 118.613 120.300 0.001 0.000 2.518 199 Y HA 0.675 5.225 4.550 0.000 0.000 0.332 199 Y C 1.079 176.937 175.900 -0.071 0.000 1.276 199 Y CA -1.300 56.777 58.100 -0.038 0.000 1.418 199 Y CB 0.518 38.977 38.460 -0.002 0.000 1.527 199 Y HN 0.108 nan 8.280 nan 0.000 0.549 200 L N 0.297 121.606 121.223 0.143 0.000 2.425 200 L HA 0.222 4.562 4.340 0.000 0.000 0.215 200 L C 0.395 177.334 176.870 0.116 0.000 1.065 200 L CA 0.986 55.853 54.840 0.044 0.000 0.842 200 L CB -0.391 41.608 42.059 -0.101 0.000 1.033 200 L HN 0.813 nan 8.230 nan 0.000 0.474 201 S N -0.584 115.189 115.700 0.121 0.000 2.547 201 S HA 0.480 4.950 4.470 0.000 0.000 0.281 201 S C -2.132 172.424 174.600 -0.074 0.000 1.118 201 S CA -1.023 57.254 58.200 0.129 0.000 0.947 201 S CB 2.456 65.832 63.200 0.292 0.000 1.053 201 S HN -0.161 nan 8.310 nan 0.000 0.482 202 P HA -0.090 nan 4.420 nan 0.000 0.218 202 P C 0.731 177.776 177.300 -0.424 0.000 1.149 202 P CA 1.159 63.964 63.100 -0.492 0.000 0.817 202 P CB -0.324 31.102 31.700 -0.456 0.000 0.785 203 Y N -2.350 117.935 120.300 -0.025 0.000 2.639 203 Y HA 0.028 4.578 4.550 0.000 0.000 0.297 203 Y C 2.066 177.949 175.900 -0.027 0.000 1.151 203 Y CA 0.339 58.430 58.100 -0.015 0.000 1.335 203 Y CB -1.467 37.007 38.460 0.024 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.675 119.224 119.950 -0.086 0.000 2.797 204 F HA 0.142 4.669 4.527 0.000 0.000 0.302 204 F C 0.577 176.266 175.800 -0.185 0.000 1.130 204 F CA -0.342 57.599 58.000 -0.099 0.000 1.387 204 F CB 0.350 39.301 39.000 -0.082 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.381 120.198 119.914 -0.161 0.000 2.567 205 V HA 0.092 4.212 4.120 0.000 0.000 0.289 205 V C 0.779 176.818 176.094 -0.092 0.000 1.049 205 V CA -0.294 61.897 62.300 -0.181 0.000 0.969 205 V CB 1.275 32.918 31.823 -0.299 0.000 0.995 205 V HN 0.208 nan 8.190 nan 0.000 0.471 206 T N 0.881 115.404 114.554 -0.051 0.000 3.284 206 T HA 0.075 4.425 4.350 0.000 0.000 0.249 206 T C 0.611 175.299 174.700 -0.019 0.000 0.944 206 T CA -0.509 61.569 62.100 -0.035 0.000 0.919 206 T CB -0.980 67.874 68.868 -0.023 0.000 1.089 206 T HN 0.586 nan 8.240 nan 0.000 0.576 207 N N 2.106 120.792 118.700 -0.024 0.000 1.923 207 N HA -0.074 4.666 4.740 0.000 0.000 0.305 207 N C 0.897 176.408 175.510 0.001 0.000 1.339 207 N CA 0.473 53.519 53.050 -0.007 0.000 0.825 207 N CB 0.091 38.570 38.487 -0.013 0.000 1.095 207 N HN 0.520 nan 8.380 nan 0.000 0.498 208 A N 3.104 125.930 122.820 0.009 0.000 2.055 208 A HA 0.132 4.452 4.320 0.000 0.000 0.205 208 A C 1.339 178.931 177.584 0.015 0.000 1.235 208 A CA 0.465 52.508 52.037 0.010 0.000 0.822 208 A CB 0.462 19.468 19.000 0.009 0.000 0.903 208 A HN 0.725 nan 8.150 nan 0.000 0.473 209 D N -2.024 118.387 120.400 0.017 0.000 2.017 209 D HA 0.182 4.822 4.640 0.000 0.000 0.336 209 D C -0.276 176.037 176.300 0.022 0.000 1.104 209 D CA 0.459 54.470 54.000 0.019 0.000 0.965 209 D CB 0.905 41.716 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.092 120.509 120.400 0.027 0.000 2.444 210 K HA 0.421 4.741 4.320 0.000 0.000 0.252 210 K C -0.678 175.952 176.600 0.050 0.000 0.993 210 K CA -0.656 55.653 56.287 0.036 0.000 0.847 210 K CB 2.131 34.654 32.500 0.038 0.000 1.340 210 K HN -0.215 nan 8.250 nan 0.000 0.446 211 M N 2.815 122.457 119.600 0.071 0.000 3.447 211 M HA 0.209 4.689 4.480 0.000 0.000 0.217 211 M C -1.248 175.165 176.300 0.188 0.000 1.597 211 M CA 0.632 55.999 55.300 0.112 0.000 1.695 211 M CB -1.030 31.672 32.600 0.171 0.000 1.196 211 M HN 0.282 nan 8.290 nan 0.000 0.538 212 I N 0.742 121.386 120.570 0.123 0.000 2.499 212 I HA 0.565 4.735 4.170 0.000 0.000 0.288 212 I C -0.120 176.056 176.117 0.100 0.000 1.048 212 I CA -1.084 60.301 61.300 0.141 0.000 1.062 212 I CB 1.902 39.956 38.000 0.090 0.000 1.238 212 I HN 0.304 nan 8.210 nan 0.000 0.426 213 A N 6.083 128.983 122.820 0.134 0.000 2.269 213 A HA 0.494 4.814 4.320 0.000 0.000 0.302 213 A C -0.082 177.550 177.584 0.079 0.000 1.266 213 A CA -0.470 51.623 52.037 0.093 0.000 0.894 213 A CB 0.172 19.252 19.000 0.134 0.000 1.147 213 A HN 0.667 nan 8.150 nan 0.000 0.537 214 E N 2.947 123.174 120.200 0.046 0.000 2.109 214 E HA 0.435 4.785 4.350 0.000 0.000 0.278 214 E C -1.530 175.084 176.600 0.023 0.000 0.954 214 E CA -0.414 56.006 56.400 0.032 0.000 0.779 214 E CB 1.667 31.379 29.700 0.019 0.000 1.093 214 E HN 0.452 nan 8.360 nan 0.000 0.401 215 L N 3.779 125.017 121.223 0.025 0.000 2.342 215 L HA 0.127 4.467 4.340 0.000 0.000 0.276 215 L C -0.004 176.861 176.870 -0.008 0.000 0.997 215 L CA -0.492 54.355 54.840 0.012 0.000 0.838 215 L CB 1.266 43.345 42.059 0.033 0.000 1.224 215 L HN 0.334 nan 8.230 nan 0.000 0.416 216 E N 3.300 123.486 120.200 -0.023 0.000 2.194 216 E HA 0.134 4.484 4.350 0.000 0.000 0.284 216 E C -0.643 175.919 176.600 -0.063 0.000 1.035 216 E CA -0.488 55.891 56.400 -0.035 0.000 0.836 216 E CB 0.990 30.672 29.700 -0.031 0.000 1.070 216 E HN 0.493 nan 8.360 nan 0.000 0.401 217 D N 1.186 121.545 120.400 -0.068 0.000 2.927 217 D HA -0.172 4.468 4.640 0.000 0.000 0.236 217 D C -0.481 175.702 176.300 -0.194 0.000 1.163 217 D CA 1.038 54.972 54.000 -0.110 0.000 0.801 217 D CB -0.555 40.179 40.800 -0.110 0.000 0.975 217 D HN 0.670 nan 8.370 nan 0.000 0.413 218 A N 0.992 123.724 122.820 -0.147 0.000 2.239 218 A HA 0.598 4.918 4.320 0.000 0.000 0.303 218 A C -0.351 177.120 177.584 -0.187 0.000 1.114 218 A CA -0.391 51.543 52.037 -0.172 0.000 0.871 218 A CB 0.746 19.729 19.000 -0.029 0.000 1.201 218 A HN 0.308 nan 8.150 nan 0.000 0.506 219 Y N 0.769 121.089 120.300 0.034 0.000 2.504 219 Y HA 0.284 4.834 4.550 0.000 0.000 0.339 219 Y C -0.084 175.832 175.900 0.027 0.000 0.974 219 Y CA -0.715 57.401 58.100 0.027 0.000 1.232 219 Y CB 0.819 39.293 38.460 0.024 0.000 1.108 219 Y HN 0.274 nan 8.280 nan 0.000 0.509 220 I N 6.748 127.432 120.570 0.190 0.000 2.347 220 I HA 0.128 4.298 4.170 0.000 0.000 0.294 220 I C -0.149 176.014 176.117 0.075 0.000 1.090 220 I CA -0.302 61.068 61.300 0.116 0.000 1.314 220 I CB -0.643 37.420 38.000 0.104 0.000 1.423 220 I HN 0.477 nan 8.210 nan 0.000 0.503 221 L N 6.537 127.777 121.223 0.028 0.000 2.301 221 L HA 1.022 5.362 4.340 0.000 0.000 0.264 221 L C -0.917 175.889 176.870 -0.107 0.000 1.016 221 L CA -0.994 53.827 54.840 -0.032 0.000 0.821 221 L CB 2.228 44.258 42.059 -0.047 0.000 1.346 221 L HN 0.443 nan 8.230 nan 0.000 0.429 222 L N -1.097 120.037 121.223 -0.147 0.000 2.703 222 L HA 0.659 4.999 4.340 0.000 0.000 0.257 222 L C -1.076 175.712 176.870 -0.138 0.000 0.923 222 L CA -0.675 54.037 54.840 -0.213 0.000 0.936 222 L CB 1.484 43.468 42.059 -0.125 0.000 1.482 222 L HN 0.995 nan 8.230 nan 0.000 0.432 223 H N -0.550 118.502 119.070 -0.029 0.000 2.977 223 H HA 0.508 5.064 4.556 0.000 0.000 0.350 223 H C -1.021 174.288 175.328 -0.031 0.000 1.238 223 H CA -0.816 55.217 56.048 -0.025 0.000 1.124 223 H CB 2.334 32.085 29.762 -0.018 0.000 1.866 223 H HN 0.678 nan 8.280 nan 0.000 0.550 224 E N 0.524 120.825 120.200 0.168 0.000 2.476 224 E HA 0.037 4.387 4.350 0.000 0.000 0.191 224 E C -0.015 176.611 176.600 0.043 0.000 1.064 224 E CA 0.193 56.640 56.400 0.078 0.000 0.866 224 E CB 0.381 30.099 29.700 0.030 0.000 0.952 224 E HN 0.506 nan 8.360 nan 0.000 0.492 225 K N -0.144 120.254 120.400 -0.004 0.000 2.552 225 K HA 0.406 4.726 4.320 0.000 0.000 0.288 225 K C 0.614 177.200 176.600 -0.023 0.000 0.976 225 K CA -0.520 55.681 56.287 -0.144 0.000 1.407 225 K CB 0.790 33.044 32.500 -0.410 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.661 119.689 120.400 -0.083 0.000 2.137 226 K HA 0.407 4.727 4.320 0.000 0.000 0.251 226 K C -0.772 175.898 176.600 0.116 0.000 1.048 226 K CA -0.848 55.479 56.287 0.068 0.000 0.873 226 K CB 0.639 33.150 32.500 0.018 0.000 1.442 226 K HN 0.079 nan 8.250 nan 0.000 0.467 227 L N 1.841 123.119 121.223 0.092 0.000 3.030 227 L HA 0.166 4.506 4.340 0.000 0.000 0.252 227 L C 0.925 177.819 176.870 0.040 0.000 1.316 227 L CA -0.006 54.885 54.840 0.084 0.000 0.975 227 L CB 0.278 42.380 42.059 0.071 0.000 1.357 227 L HN 0.666 nan 8.230 nan 0.000 0.534 228 S N -1.676 114.034 115.700 0.017 0.000 2.436 228 S HA -0.084 4.386 4.470 0.000 0.000 0.208 228 S C 1.103 175.711 174.600 0.012 0.000 1.063 228 S CA 0.730 58.934 58.200 0.007 0.000 1.120 228 S CB -0.425 62.770 63.200 -0.008 0.000 1.053 228 S HN 0.441 nan 8.310 nan 0.000 0.407 229 S N 0.787 116.491 115.700 0.006 0.000 2.474 229 S HA 0.336 4.806 4.470 0.000 0.000 0.276 229 S C 0.291 174.903 174.600 0.020 0.000 1.227 229 S CA -0.792 57.414 58.200 0.010 0.000 1.050 229 S CB 0.806 64.007 63.200 0.002 0.000 0.939 229 S HN 0.479 nan 8.310 nan 0.000 0.490 230 L N 4.845 126.084 121.223 0.026 0.000 2.558 230 L HA 0.194 4.534 4.340 0.000 0.000 0.225 230 L C 2.060 178.946 176.870 0.027 0.000 1.128 230 L CA 0.895 55.756 54.840 0.035 0.000 0.868 230 L CB -0.276 41.808 42.059 0.041 0.000 1.006 230 L HN 0.733 nan 8.230 nan 0.000 0.454 231 Q N 0.670 120.481 119.800 0.019 0.000 2.096 231 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 231 Q C -0.988 175.020 176.000 0.013 0.000 0.993 231 Q CA 1.659 57.470 55.803 0.013 0.000 0.862 231 Q CB -2.086 26.656 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.257 121.625 120.400 -0.054 0.000 2.578 245 K HA 0.456 4.776 4.320 0.000 0.000 0.250 245 K C -2.706 173.693 176.600 -0.335 0.000 0.955 245 K CA -1.855 54.259 56.287 -0.290 0.000 0.825 245 K CB 1.916 34.062 32.500 -0.590 0.000 1.151 245 K HN -0.042 nan 8.250 nan 0.000 0.432 246 P HA -0.056 nan 4.420 nan 0.000 0.271 246 P C -1.018 176.235 177.300 -0.078 0.000 1.228 246 P CA -0.277 62.761 63.100 -0.103 0.000 0.797 246 P CB 0.488 32.143 31.700 -0.076 0.000 0.914 247 L N 0.777 122.054 121.223 0.089 0.000 2.333 247 L HA 0.743 5.083 4.340 0.000 0.000 0.263 247 L C -1.286 175.679 176.870 0.160 0.000 1.014 247 L CA -0.797 54.167 54.840 0.207 0.000 0.820 247 L CB 1.857 44.068 42.059 0.253 0.000 1.352 247 L HN 0.211 nan 8.230 nan 0.000 0.421 248 L N 3.883 125.203 121.223 0.161 0.000 2.541 248 L HA 0.607 4.947 4.340 0.000 0.000 0.266 248 L C -1.670 175.246 176.870 0.077 0.000 0.966 248 L CA -0.118 54.798 54.840 0.126 0.000 0.871 248 L CB 1.433 43.562 42.059 0.117 0.000 1.232 248 L HN 0.503 nan 8.230 nan 0.000 0.408 249 I N 5.450 126.047 120.570 0.044 0.000 2.359 249 I HA 0.478 4.648 4.170 0.000 0.000 0.294 249 I C -0.581 175.485 176.117 -0.085 0.000 0.987 249 I CA -0.821 60.457 61.300 -0.037 0.000 1.225 249 I CB 1.848 39.828 38.000 -0.033 0.000 1.366 249 I HN 0.277 nan 8.210 nan 0.000 0.466 250 V N 5.223 125.048 119.914 -0.150 0.000 2.325 250 V HA 0.876 4.996 4.120 0.000 0.000 0.280 250 V C 0.083 176.052 176.094 -0.208 0.000 1.016 250 V CA -0.307 61.887 62.300 -0.177 0.000 0.818 250 V CB 0.548 32.246 31.823 -0.209 0.000 1.019 250 V HN 0.905 nan 8.190 nan 0.000 0.434 251 A N 3.145 125.880 122.820 -0.142 0.000 2.701 251 A HA 0.811 5.131 4.320 0.000 0.000 0.290 251 A C 0.602 178.176 177.584 -0.017 0.000 1.267 251 A CA -0.331 51.675 52.037 -0.050 0.000 0.709 251 A CB 0.936 19.971 19.000 0.059 0.000 1.352 251 A HN 0.534 nan 8.150 nan 0.000 0.519 252 E N -0.001 120.222 120.200 0.038 0.000 2.047 252 E HA 0.037 4.387 4.350 0.000 0.000 0.191 252 E C -0.035 176.567 176.600 0.003 0.000 0.987 252 E CA 1.769 58.178 56.400 0.015 0.000 0.799 252 E CB 0.203 29.919 29.700 0.026 0.000 0.752 252 E HN 0.537 nan 8.360 nan 0.000 0.449 253 D N -2.305 118.103 120.400 0.015 0.000 2.913 253 D HA 0.079 4.719 4.640 0.000 0.000 0.293 253 D C -1.632 174.675 176.300 0.011 0.000 1.238 253 D CA -0.382 53.618 54.000 0.001 0.000 0.738 253 D CB 1.307 42.107 40.800 0.001 0.000 1.254 253 D HN -0.196 nan 8.370 nan 0.000 0.429 254 V N 1.786 121.699 119.914 -0.002 0.000 2.384 254 V HA 0.425 4.545 4.120 0.000 0.000 0.287 254 V C 0.112 176.214 176.094 0.013 0.000 1.020 254 V CA -0.556 61.749 62.300 0.008 0.000 0.850 254 V CB 1.375 33.193 31.823 -0.009 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.645 128.680 122.820 0.359 0.000 2.355 274 A HA 1.019 5.339 4.320 0.000 0.000 0.317 274 A C -1.033 176.685 177.584 0.223 0.000 1.094 274 A CA -0.017 52.238 52.037 0.363 0.000 0.764 274 A CB 1.572 20.695 19.000 0.205 0.000 1.230 274 A HN 1.665 nan 8.150 nan 0.000 0.448 275 A N 1.937 124.756 122.820 -0.001 0.000 2.410 275 A HA 0.673 4.993 4.320 0.000 0.000 0.289 275 A C -0.519 176.982 177.584 -0.140 0.000 1.200 275 A CA -0.198 51.714 52.037 -0.208 0.000 0.751 275 A CB 0.613 19.239 19.000 -0.623 0.000 1.161 275 A HN 2.150 nan 8.150 nan 0.000 0.459 276 V N -0.313 119.556 119.914 -0.076 0.000 3.007 276 V HA 0.687 4.807 4.120 0.000 0.000 0.311 276 V C -0.379 175.647 176.094 -0.112 0.000 1.120 276 V CA -1.175 61.087 62.300 -0.063 0.000 0.980 276 V CB 1.621 33.439 31.823 -0.010 0.000 1.033 276 V HN 0.875 nan 8.190 nan 0.000 0.429 277 K N 2.515 122.847 120.400 -0.112 0.000 2.270 277 K HA 0.712 5.032 4.320 0.000 0.000 0.276 277 K C 0.450 176.923 176.600 -0.211 0.000 1.023 277 K CA 0.305 56.518 56.287 -0.124 0.000 0.955 277 K CB 1.189 33.641 32.500 -0.080 0.000 0.975 277 K HN 1.332 nan 8.250 nan 0.000 0.471 278 A N 5.292 127.987 122.820 -0.207 0.000 2.520 278 A HA 0.204 4.524 4.320 0.000 0.000 0.235 278 A C -2.176 175.220 177.584 -0.314 0.000 1.065 278 A CA -0.811 51.054 52.037 -0.287 0.000 0.764 278 A CB -0.460 18.429 19.000 -0.185 0.000 1.002 278 A HN 0.655 nan 8.150 nan 0.000 0.502 279 P HA 0.555 nan 4.420 nan 0.000 0.282 279 P C 0.413 177.492 177.300 -0.368 0.000 1.259 279 P CA 1.096 63.981 63.100 -0.357 0.000 0.826 279 P CB 1.212 32.711 31.700 -0.334 0.000 1.064 280 G N 0.630 109.066 108.800 -0.607 0.000 2.728 280 G HA2 0.123 4.083 3.960 0.000 0.000 0.294 280 G HA3 0.123 4.083 3.960 0.000 0.000 0.294 280 G C -1.395 172.888 174.900 -1.028 0.000 1.342 280 G CA -0.497 44.016 45.100 -0.978 0.000 0.866 280 G HN 0.563 nan 8.290 nan 0.000 0.534 281 F N -2.184 117.760 119.950 -0.010 0.000 2.703 281 F HA 0.721 5.248 4.527 0.000 0.000 0.308 281 F C 1.041 176.836 175.800 -0.007 0.000 1.126 281 F CA 0.072 58.065 58.000 -0.012 0.000 0.959 281 F CB 0.676 39.669 39.000 -0.012 0.000 1.297 281 F HN 2.347 nan 8.300 nan 0.000 0.441 282 G N 1.544 110.466 108.800 0.203 0.000 2.561 282 G HA2 -0.313 3.647 3.960 0.000 0.000 0.289 282 G HA3 -0.313 3.647 3.960 0.000 0.000 0.289 282 G C 0.565 175.510 174.900 0.075 0.000 1.169 282 G CA 0.590 45.761 45.100 0.119 0.000 0.980 282 G HN 1.070 nan 8.290 nan 0.000 0.550 283 D N 0.824 121.265 120.400 0.069 0.000 2.347 283 D HA -0.013 4.627 4.640 0.000 0.000 0.215 283 D C 1.938 178.257 176.300 0.032 0.000 0.976 283 D CA 0.664 54.690 54.000 0.044 0.000 0.884 283 D CB -0.061 40.764 40.800 0.042 0.000 0.915 283 D HN 0.378 nan 8.370 nan 0.000 0.526 284 R N 0.634 121.158 120.500 0.040 0.000 2.310 284 R HA 0.188 4.528 4.340 0.000 0.000 0.202 284 R C 1.971 178.228 176.300 -0.072 0.000 0.933 284 R CA -0.147 55.947 56.100 -0.011 0.000 1.054 284 R CB -0.082 30.212 30.300 -0.009 0.000 0.985 284 R HN 0.218 nan 8.270 nan 0.000 0.489 285 R N 1.150 121.624 120.500 -0.043 0.000 2.070 285 R HA -0.032 4.308 4.340 0.000 0.000 0.227 285 R C 2.039 178.305 176.300 -0.058 0.000 1.147 285 R CA 1.375 57.435 56.100 -0.066 0.000 0.924 285 R CB 0.036 30.324 30.300 -0.020 0.000 0.827 285 R HN 0.004 nan 8.270 nan 0.000 0.431 286 K N 0.003 120.387 120.400 -0.027 0.000 2.097 286 K HA -0.100 4.220 4.320 0.000 0.000 0.206 286 K C 2.069 178.656 176.600 -0.021 0.000 1.049 286 K CA 1.198 57.474 56.287 -0.019 0.000 0.933 286 K CB -0.144 32.353 32.500 -0.004 0.000 0.717 286 K HN 0.195 nan 8.250 nan 0.000 0.442 287 A N 1.462 124.270 122.820 -0.020 0.000 1.865 287 A HA -0.219 4.101 4.320 0.000 0.000 0.217 287 A C 2.175 179.746 177.584 -0.022 0.000 1.191 287 A CA 1.686 53.715 52.037 -0.015 0.000 0.623 287 A CB -0.415 18.579 19.000 -0.010 0.000 0.826 287 A HN 0.127 nan 8.150 nan 0.000 0.444 288 M N -0.436 119.134 119.600 -0.050 0.000 2.080 288 M HA -0.071 4.409 4.480 0.000 0.000 0.260 288 M C 2.011 178.291 176.300 -0.033 0.000 1.068 288 M CA 1.371 56.639 55.300 -0.054 0.000 1.109 288 M CB -0.971 31.552 32.600 -0.129 0.000 1.342 288 M HN 0.374 nan 8.290 nan 0.000 0.405 289 L N -0.786 120.401 121.223 -0.060 0.000 2.187 289 L HA -0.238 4.102 4.340 0.000 0.000 0.213 289 L C 2.616 179.480 176.870 -0.009 0.000 1.100 289 L CA 1.302 56.111 54.840 -0.052 0.000 0.765 289 L CB -0.734 41.290 42.059 -0.058 0.000 0.904 289 L HN 0.455 nan 8.230 nan 0.000 0.437 290 Q N 0.111 119.909 119.800 -0.003 0.000 2.062 290 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 290 Q C 1.570 177.582 176.000 0.020 0.000 0.967 290 Q CA 1.500 57.308 55.803 0.008 0.000 0.832 290 Q CB 0.011 28.752 28.738 0.005 0.000 0.899 290 Q HN 0.486 nan 8.270 nan 0.000 0.442 291 D N 0.897 121.310 120.400 0.022 0.000 2.133 291 D HA -0.190 4.450 4.640 0.000 0.000 0.195 291 D C 1.896 178.226 176.300 0.049 0.000 0.997 291 D CA 1.131 55.150 54.000 0.031 0.000 0.840 291 D CB -0.210 40.608 40.800 0.030 0.000 0.947 291 D HN 0.305 nan 8.370 nan 0.000 0.452 292 I N 0.450 121.068 120.570 0.080 0.000 2.716 292 I HA 0.005 4.175 4.170 0.000 0.000 0.259 292 I C 2.089 178.255 176.117 0.082 0.000 1.172 292 I CA 0.463 61.835 61.300 0.120 0.000 1.478 292 I CB -0.140 38.019 38.000 0.265 0.000 1.104 292 I HN -0.097 nan 8.210 nan 0.000 0.439 293 A N 0.603 123.455 122.820 0.054 0.000 1.908 293 A HA -0.214 4.106 4.320 0.000 0.000 0.218 293 A C 2.125 179.730 177.584 0.035 0.000 1.181 293 A CA 2.210 54.270 52.037 0.038 0.000 0.627 293 A CB -0.925 18.088 19.000 0.023 0.000 0.818 293 A HN 0.424 nan 8.150 nan 0.000 0.445 294 I N -1.060 119.528 120.570 0.030 0.000 2.286 294 I HA -0.152 4.018 4.170 0.000 0.000 0.245 294 I C 2.267 178.399 176.117 0.025 0.000 1.104 294 I CA 0.833 62.147 61.300 0.024 0.000 1.397 294 I CB -0.461 37.550 38.000 0.019 0.000 1.072 294 I HN 0.325 nan 8.210 nan 0.000 0.417 295 L N 0.008 121.248 121.223 0.028 0.000 2.129 295 L HA -0.275 4.065 4.340 0.000 0.000 0.212 295 L C 2.459 179.344 176.870 0.024 0.000 1.087 295 L CA 2.345 57.198 54.840 0.021 0.000 0.757 295 L CB -0.564 41.506 42.059 0.019 0.000 0.896 295 L HN 0.524 nan 8.230 nan 0.000 0.434 296 T N -5.106 109.471 114.554 0.039 0.000 3.023 296 T HA 0.327 4.677 4.350 0.000 0.000 0.249 296 T C 1.285 176.010 174.700 0.041 0.000 1.050 296 T CA 0.294 62.420 62.100 0.043 0.000 1.088 296 T CB 0.270 69.176 68.868 0.063 0.000 0.946 296 T HN 0.452 nan 8.240 nan 0.000 0.480 297 G N 0.925 109.747 108.800 0.037 0.000 2.270 297 G HA2 0.167 4.127 3.960 0.000 0.000 0.224 297 G HA3 0.167 4.127 3.960 0.000 0.000 0.224 297 G C 0.214 175.135 174.900 0.035 0.000 1.079 297 G CA -0.311 44.808 45.100 0.032 0.000 0.807 297 G HN 0.942 nan 8.290 nan 0.000 0.492 315 D N 3.511 123.905 120.400 -0.011 0.000 2.263 315 D HA -0.139 4.501 4.640 0.000 0.000 0.208 315 D C 1.471 177.776 176.300 0.008 0.000 0.971 315 D CA 2.046 56.050 54.000 0.006 0.000 0.867 315 D CB -0.381 40.420 40.800 0.003 0.000 0.929 315 D HN 0.665 nan 8.370 nan 0.000 0.492 316 M N -0.155 119.445 119.600 -0.002 0.000 2.869 316 M HA 0.416 4.896 4.480 0.000 0.000 0.338 316 M C -0.446 175.857 176.300 0.005 0.000 1.227 316 M CA -0.596 54.706 55.300 0.003 0.000 0.946 316 M CB 0.699 33.299 32.600 -0.001 0.000 1.299 316 M HN 0.077 nan 8.290 nan 0.000 0.518 317 L N -0.619 120.612 121.223 0.014 0.000 2.333 317 L HA 1.067 5.407 4.340 0.000 0.000 0.263 317 L C -0.239 176.667 176.870 0.060 0.000 1.014 317 L CA -0.689 54.168 54.840 0.028 0.000 0.820 317 L CB 1.921 43.986 42.059 0.011 0.000 1.352 317 L HN 0.241 nan 8.230 nan 0.000 0.421 318 G N 1.731 110.573 108.800 0.070 0.000 2.448 318 G HA2 0.628 4.588 3.960 0.000 0.000 0.285 318 G HA3 0.628 4.588 3.960 0.000 0.000 0.285 318 G C -0.896 174.065 174.900 0.102 0.000 1.176 318 G CA -0.602 44.542 45.100 0.075 0.000 0.852 318 G HN 0.725 nan 8.290 nan 0.000 0.530 319 R N -0.540 120.006 120.500 0.076 0.000 2.867 319 R HA 0.764 5.104 4.340 0.000 0.000 0.268 319 R C -0.870 175.449 176.300 0.033 0.000 1.014 319 R CA -0.601 55.537 56.100 0.062 0.000 0.946 319 R CB 2.508 32.842 30.300 0.056 0.000 1.208 319 R HN 0.794 nan 8.270 nan 0.000 0.477 320 A N 1.171 123.998 122.820 0.011 0.000 2.532 320 A HA 0.259 4.579 4.320 0.000 0.000 0.296 320 A C -0.218 177.356 177.584 -0.017 0.000 1.058 320 A CA -0.693 51.344 52.037 0.000 0.000 0.729 320 A CB 1.691 20.696 19.000 0.007 0.000 1.285 320 A HN 0.745 nan 8.150 nan 0.000 0.396 321 K N 0.902 121.292 120.400 -0.017 0.000 2.063 321 K HA -0.053 4.267 4.320 0.000 0.000 0.208 321 K C 0.586 177.172 176.600 -0.023 0.000 1.048 321 K CA 1.924 58.198 56.287 -0.022 0.000 0.928 321 K CB 0.047 32.537 32.500 -0.017 0.000 0.713 321 K HN 0.499 nan 8.250 nan 0.000 0.442 322 K N -0.356 120.032 120.400 -0.019 0.000 2.527 322 K HA 0.348 4.668 4.320 0.000 0.000 0.260 322 K C -1.849 174.744 176.600 -0.011 0.000 0.937 322 K CA -0.794 55.484 56.287 -0.015 0.000 0.826 322 K CB 2.400 34.891 32.500 -0.014 0.000 1.359 322 K HN -0.163 nan 8.250 nan 0.000 0.434 323 V N 1.612 121.527 119.914 0.002 0.000 2.577 323 V HA 0.257 4.377 4.120 0.000 0.000 0.294 323 V C -0.442 175.672 176.094 0.033 0.000 1.052 323 V CA -0.777 61.532 62.300 0.015 0.000 0.891 323 V CB 1.715 33.563 31.823 0.041 0.000 1.017 323 V HN 0.760 nan 8.190 nan 0.000 0.436 324 S N 5.468 121.183 115.700 0.025 0.000 2.525 324 S HA 0.841 5.311 4.470 0.000 0.000 0.290 324 S C -0.685 173.960 174.600 0.075 0.000 1.152 324 S CA -0.420 57.808 58.200 0.046 0.000 1.072 324 S CB 0.775 63.991 63.200 0.026 0.000 1.027 324 S HN 0.546 nan 8.310 nan 0.000 0.500 325 I N 3.989 124.631 120.570 0.121 0.000 2.545 325 I HA 0.474 4.644 4.170 0.000 0.000 0.292 325 I C 0.033 176.274 176.117 0.208 0.000 1.040 325 I CA -0.853 60.550 61.300 0.171 0.000 1.068 325 I CB 2.236 40.385 38.000 0.250 0.000 1.251 325 I HN 0.550 nan 8.210 nan 0.000 0.424 326 N N 3.108 121.867 118.700 0.099 0.000 3.294 326 N HA 0.394 5.134 4.740 0.000 0.000 0.355 326 N C 0.607 175.877 175.510 -0.400 0.000 1.497 326 N CA -0.614 52.453 53.050 0.028 0.000 0.707 326 N CB 1.371 39.860 38.487 0.002 0.000 1.732 326 N HN 0.440 nan 8.380 nan 0.000 0.640 327 K N 0.019 120.197 120.400 -0.370 0.000 2.001 327 K HA -0.033 4.287 4.320 0.000 0.000 0.208 327 K C -0.272 176.094 176.600 -0.390 0.000 1.048 327 K CA 1.549 57.510 56.287 -0.543 0.000 0.932 327 K CB 0.068 32.440 32.500 -0.214 0.000 0.715 327 K HN 0.564 nan 8.250 nan 0.000 0.437 328 D N -0.854 119.427 120.400 -0.198 0.000 2.673 328 D HA 0.112 4.752 4.640 0.000 0.000 0.278 328 D C -0.617 175.652 176.300 -0.051 0.000 1.393 328 D CA -0.228 53.705 54.000 -0.113 0.000 0.805 328 D CB 0.207 40.965 40.800 -0.069 0.000 1.110 328 D HN -0.025 nan 8.370 nan 0.000 0.476 329 N N 0.293 118.963 118.700 -0.050 0.000 2.452 329 N HA 0.190 4.930 4.740 0.000 0.000 0.277 329 N C -1.628 173.896 175.510 0.024 0.000 1.078 329 N CA -0.074 52.978 53.050 0.003 0.000 0.947 329 N CB 2.560 41.043 38.487 -0.006 0.000 1.655 329 N HN -0.137 nan 8.380 nan 0.000 0.490 330 T N 1.216 115.814 114.554 0.073 0.000 2.848 330 T HA 0.512 4.862 4.350 0.000 0.000 0.285 330 T C -0.507 174.143 174.700 -0.084 0.000 0.995 330 T CA -0.256 61.893 62.100 0.082 0.000 0.970 330 T CB 1.550 70.582 68.868 0.273 0.000 0.976 330 T HN 0.264 nan 8.240 nan 0.000 0.441 331 T N 3.511 118.011 114.554 -0.091 0.000 2.829 331 T HA 0.604 4.954 4.350 0.000 0.000 0.280 331 T C -0.158 174.451 174.700 -0.152 0.000 0.999 331 T CA -0.571 61.427 62.100 -0.170 0.000 0.983 331 T CB 0.838 69.647 68.868 -0.098 0.000 0.968 331 T HN 0.446 nan 8.240 nan 0.000 0.446 332 I N 3.671 124.107 120.570 -0.223 0.000 2.428 332 I HA 0.290 4.460 4.170 0.000 0.000 0.279 332 I C -0.061 175.995 176.117 -0.103 0.000 1.040 332 I CA -0.980 60.238 61.300 -0.137 0.000 1.171 332 I CB 1.102 39.011 38.000 -0.153 0.000 1.312 332 I HN 0.401 nan 8.210 nan 0.000 0.470 333 V N 2.367 122.243 119.914 -0.064 0.000 2.567 333 V HA 0.414 4.534 4.120 0.000 0.000 0.289 333 V C 0.423 176.497 176.094 -0.034 0.000 1.049 333 V CA -0.676 61.594 62.300 -0.049 0.000 0.969 333 V CB 1.284 33.085 31.823 -0.037 0.000 0.995 333 V HN 0.806 nan 8.190 nan 0.000 0.471 334 D N 2.458 122.841 120.400 -0.030 0.000 3.508 334 D HA -0.127 4.513 4.640 0.000 0.000 0.232 334 D C 0.967 177.258 176.300 -0.015 0.000 1.131 334 D CA 1.130 55.118 54.000 -0.020 0.000 1.040 334 D CB -0.517 40.273 40.800 -0.016 0.000 0.879 334 D HN 1.050 nan 8.370 nan 0.000 0.407 335 G N 1.696 110.488 108.800 -0.013 0.000 2.781 335 G HA2 0.391 4.351 3.960 0.000 0.000 0.157 335 G HA3 0.391 4.351 3.960 0.000 0.000 0.157 335 G C 0.896 175.799 174.900 0.005 0.000 1.823 335 G CA 2.082 47.181 45.100 -0.002 0.000 0.932 335 G HN 1.119 nan 8.290 nan 0.000 0.398 336 A N -2.482 120.345 122.820 0.011 0.000 2.249 336 A HA 0.521 4.841 4.320 0.000 0.000 0.157 336 A C 1.352 178.945 177.584 0.015 0.000 1.879 336 A CA 0.980 53.026 52.037 0.015 0.000 1.424 336 A CB -0.693 18.322 19.000 0.025 0.000 1.616 336 A HN 1.445 nan 8.150 nan 0.000 0.377 337 G N 0.290 109.099 108.800 0.016 0.000 2.771 337 G HA2 0.392 4.352 3.960 0.000 0.000 0.242 337 G HA3 0.392 4.352 3.960 0.000 0.000 0.242 337 G C -0.327 174.579 174.900 0.010 0.000 1.233 337 G CA 0.231 45.340 45.100 0.015 0.000 0.858 337 G HN 0.209 nan 8.290 nan 0.000 0.591 338 E N -0.352 119.853 120.200 0.009 0.000 2.179 338 E HA 0.278 4.628 4.350 0.000 0.000 0.275 338 E C 1.273 177.876 176.600 0.005 0.000 0.945 338 E CA -0.744 55.660 56.400 0.007 0.000 0.792 338 E CB 1.565 31.269 29.700 0.008 0.000 1.125 338 E HN 0.412 nan 8.360 nan 0.000 0.397 339 K N 1.720 122.122 120.400 0.003 0.000 2.163 339 K HA -0.316 4.004 4.320 0.000 0.000 0.210 339 K C 1.543 178.145 176.600 0.003 0.000 1.048 339 K CA 1.722 58.010 56.287 0.002 0.000 0.928 339 K CB -0.354 32.147 32.500 0.001 0.000 0.716 339 K HN 0.504 nan 8.250 nan 0.000 0.459 340 A N 1.714 124.537 122.820 0.004 0.000 1.835 340 A HA -0.229 4.091 4.320 0.000 0.000 0.215 340 A C 2.198 179.785 177.584 0.005 0.000 1.199 340 A CA 1.877 53.916 52.037 0.004 0.000 0.615 340 A CB -0.596 18.407 19.000 0.005 0.000 0.838 340 A HN 0.339 nan 8.150 nan 0.000 0.444 341 E N -0.221 119.982 120.200 0.007 0.000 2.209 341 E HA -0.136 4.214 4.350 0.000 0.000 0.196 341 E C 1.597 178.202 176.600 0.008 0.000 0.993 341 E CA 1.251 57.655 56.400 0.008 0.000 0.819 341 E CB -0.320 29.386 29.700 0.010 0.000 0.745 341 E HN 0.680 nan 8.360 nan 0.000 0.477 342 I N -0.214 120.360 120.570 0.006 0.000 2.584 342 I HA -0.111 4.059 4.170 0.000 0.000 0.255 342 I C 1.909 178.028 176.117 0.004 0.000 1.145 342 I CA 0.788 62.091 61.300 0.005 0.000 1.462 342 I CB -0.031 37.971 38.000 0.003 0.000 1.102 342 I HN 0.035 nan 8.210 nan 0.000 0.433 343 E N 0.819 121.021 120.200 0.004 0.000 2.274 343 E HA -0.094 4.256 4.350 0.000 0.000 0.194 343 E C 2.221 178.824 176.600 0.004 0.000 0.996 343 E CA 0.919 57.321 56.400 0.003 0.000 0.840 343 E CB 0.003 29.705 29.700 0.002 0.000 0.772 343 E HN 0.483 nan 8.360 nan 0.000 0.491 344 A N 1.332 124.155 122.820 0.005 0.000 1.854 344 A HA -0.147 4.173 4.320 0.000 0.000 0.214 344 A C 1.958 179.545 177.584 0.006 0.000 1.192 344 A CA 0.929 52.969 52.037 0.005 0.000 0.611 344 A CB -0.185 18.819 19.000 0.006 0.000 0.832 344 A HN 0.031 nan 8.150 nan 0.000 0.442 345 R N -0.017 120.488 120.500 0.007 0.000 2.080 345 R HA -0.122 4.218 4.340 0.000 0.000 0.236 345 R C 2.043 178.348 176.300 0.007 0.000 1.137 345 R CA 1.615 57.720 56.100 0.008 0.000 0.943 345 R CB -1.690 28.616 30.300 0.009 0.000 0.846 345 R HN 0.397 nan 8.270 nan 0.000 0.431 346 V N 1.933 121.851 119.914 0.006 0.000 2.469 346 V HA -0.245 3.875 4.120 0.000 0.000 0.251 346 V C 2.768 178.865 176.094 0.005 0.000 1.064 346 V CA 2.093 64.396 62.300 0.005 0.000 1.066 346 V CB -0.819 31.006 31.823 0.003 0.000 0.667 346 V HN 0.485 nan 8.190 nan 0.000 0.461 347 S N -0.305 115.397 115.700 0.005 0.000 2.371 347 S HA -0.250 4.221 4.470 0.000 0.000 0.224 347 S C 1.947 176.551 174.600 0.005 0.000 1.029 347 S CA 1.448 59.651 58.200 0.005 0.000 0.978 347 S CB -0.291 62.912 63.200 0.004 0.000 0.833 347 S HN 0.571 nan 8.310 nan 0.000 0.466 348 Q N 1.139 120.943 119.800 0.006 0.000 2.020 348 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 348 Q C 2.201 178.206 176.000 0.008 0.000 0.982 348 Q CA 2.050 57.858 55.803 0.007 0.000 0.838 348 Q CB -0.564 28.179 28.738 0.008 0.000 0.899 348 Q HN 0.682 nan 8.270 nan 0.000 0.423 349 I N 0.015 120.591 120.570 0.009 0.000 2.208 349 I HA -0.328 3.842 4.170 0.000 0.000 0.245 349 I C 2.327 178.450 176.117 0.009 0.000 1.097 349 I CA 1.235 62.541 61.300 0.010 0.000 1.363 349 I CB -0.251 37.755 38.000 0.011 0.000 1.051 349 I HN 0.107 nan 8.210 nan 0.000 0.413 350 R N 0.424 120.929 120.500 0.007 0.000 2.082 350 R HA -0.176 4.164 4.340 0.000 0.000 0.234 350 R C 2.453 178.757 176.300 0.006 0.000 1.136 350 R CA 1.476 57.580 56.100 0.006 0.000 0.935 350 R CB -0.264 30.038 30.300 0.004 0.000 0.842 350 R HN 0.369 nan 8.270 nan 0.000 0.430 351 Q N 0.179 119.982 119.800 0.006 0.000 2.226 351 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 351 Q C 2.022 178.026 176.000 0.007 0.000 0.975 351 Q CA 1.365 57.171 55.803 0.005 0.000 0.866 351 Q CB -0.062 28.679 28.738 0.005 0.000 0.915 351 Q HN 0.399 nan 8.270 nan 0.000 0.440 352 Q N 0.507 120.312 119.800 0.009 0.000 1.993 352 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 352 Q C 2.054 178.061 176.000 0.012 0.000 0.984 352 Q CA 1.255 57.065 55.803 0.011 0.000 0.837 352 Q CB -0.075 28.671 28.738 0.013 0.000 0.902 352 Q HN 0.369 nan 8.270 nan 0.000 0.423 353 I N 0.273 120.850 120.570 0.011 0.000 2.614 353 I HA -0.204 3.966 4.170 0.000 0.000 0.258 353 I C 1.836 177.957 176.117 0.006 0.000 1.189 353 I CA 0.897 62.203 61.300 0.011 0.000 1.462 353 I CB -0.208 37.798 38.000 0.011 0.000 1.092 353 I HN 0.246 nan 8.210 nan 0.000 0.442 354 E N 0.503 120.706 120.200 0.005 0.000 2.338 354 E HA -0.170 4.180 4.350 0.000 0.000 0.197 354 E C 1.803 178.404 176.600 0.002 0.000 1.007 354 E CA 0.687 57.088 56.400 0.003 0.000 0.849 354 E CB 0.237 29.939 29.700 0.003 0.000 0.774 354 E HN 0.427 nan 8.360 nan 0.000 0.506 355 E N -0.254 119.949 120.200 0.004 0.000 2.372 355 E HA -0.013 4.337 4.350 0.000 0.000 0.201 355 E C 0.479 177.082 176.600 0.005 0.000 0.938 355 E CA 0.326 56.728 56.400 0.004 0.000 0.944 355 E CB 0.504 30.207 29.700 0.006 0.000 0.937 355 E HN 0.178 nan 8.360 nan 0.000 0.495 356 T N 0.651 115.209 114.554 0.008 0.000 2.792 356 T HA 0.045 4.395 4.350 0.000 0.000 0.286 356 T C 0.907 175.607 174.700 0.000 0.000 0.970 356 T CA 0.177 62.282 62.100 0.010 0.000 1.187 356 T CB 0.709 69.587 68.868 0.016 0.000 0.915 356 T HN -0.165 nan 8.240 nan 0.000 0.529 357 T N 1.794 116.347 114.554 -0.000 0.000 3.065 357 T HA 0.122 4.472 4.350 0.000 0.000 0.252 357 T C 1.144 175.826 174.700 -0.030 0.000 1.099 357 T CA 0.093 62.185 62.100 -0.014 0.000 1.063 357 T CB 0.090 68.954 68.868 -0.008 0.000 0.948 357 T HN 0.760 nan 8.240 nan 0.000 0.506 358 S N 3.372 119.066 115.700 -0.010 0.000 2.515 358 S HA -0.021 4.449 4.470 0.000 0.000 0.285 358 S C 1.205 175.748 174.600 -0.094 0.000 1.265 358 S CA -0.605 57.587 58.200 -0.013 0.000 1.079 358 S CB 0.199 63.440 63.200 0.069 0.000 0.877 358 S HN 0.476 nan 8.310 nan 0.000 0.493 359 D N 4.328 124.560 120.400 -0.280 0.000 2.349 359 D HA -0.061 4.579 4.640 0.000 0.000 0.224 359 D C 0.577 176.654 176.300 -0.372 0.000 1.029 359 D CA 0.626 54.414 54.000 -0.353 0.000 0.879 359 D CB -0.128 40.390 40.800 -0.469 0.000 0.906 359 D HN 0.688 nan 8.370 nan 0.000 0.528 360 Y N 0.792 121.099 120.300 0.012 0.000 2.331 360 Y HA 0.120 4.670 4.550 0.000 0.000 0.282 360 Y C 2.052 177.965 175.900 0.022 0.000 1.140 360 Y CA 0.066 58.175 58.100 0.015 0.000 1.198 360 Y CB -0.562 37.905 38.460 0.012 0.000 1.159 360 Y HN -0.081 nan 8.280 nan 0.000 0.512 361 D N 1.144 121.665 120.400 0.202 0.000 2.392 361 D HA -0.092 4.548 4.640 0.000 0.000 0.228 361 D C 1.579 177.927 176.300 0.079 0.000 1.003 361 D CA 0.349 54.425 54.000 0.126 0.000 0.917 361 D CB 0.271 41.136 40.800 0.108 0.000 0.890 361 D HN 0.434 nan 8.370 nan 0.000 0.532 362 R N 0.640 121.174 120.500 0.056 0.000 2.120 362 R HA -0.074 4.266 4.340 0.000 0.000 0.234 362 R C 2.004 178.324 176.300 0.034 0.000 1.123 362 R CA 1.027 57.143 56.100 0.027 0.000 0.975 362 R CB -0.408 29.889 30.300 -0.004 0.000 0.866 362 R HN 0.037 nan 8.270 nan 0.000 0.446 363 E N 1.638 121.868 120.200 0.049 0.000 2.216 363 E HA -0.050 4.300 4.350 0.000 0.000 0.192 363 E C 1.213 177.850 176.600 0.062 0.000 0.973 363 E CA 0.585 57.015 56.400 0.050 0.000 0.851 363 E CB 0.174 29.907 29.700 0.055 0.000 0.804 363 E HN 0.466 nan 8.360 nan 0.000 0.477 364 K N 0.183 120.632 120.400 0.081 0.000 2.360 364 K HA -0.106 4.214 4.320 0.000 0.000 0.201 364 K C 1.816 178.456 176.600 0.067 0.000 1.046 364 K CA 0.592 56.936 56.287 0.094 0.000 0.945 364 K CB 0.224 32.797 32.500 0.120 0.000 0.750 364 K HN 0.066 nan 8.250 nan 0.000 0.464 365 L N 0.079 121.333 121.223 0.052 0.000 2.467 365 L HA 0.052 4.392 4.340 0.000 0.000 0.213 365 L C 2.067 178.954 176.870 0.028 0.000 1.053 365 L CA 0.913 55.775 54.840 0.037 0.000 0.847 365 L CB 0.171 42.250 42.059 0.034 0.000 1.075 365 L HN 0.008 nan 8.230 nan 0.000 0.479 366 Q N -0.264 119.553 119.800 0.028 0.000 2.297 366 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 366 Q C 1.697 177.710 176.000 0.021 0.000 0.962 366 Q CA 1.538 57.353 55.803 0.021 0.000 0.879 366 Q CB 0.345 29.095 28.738 0.019 0.000 0.947 366 Q HN 0.667 nan 8.270 nan 0.000 0.462 367 E N 0.257 120.474 120.200 0.029 0.000 2.122 367 E HA -0.172 4.178 4.350 0.000 0.000 0.190 367 E C 1.683 178.297 176.600 0.022 0.000 0.977 367 E CA 0.820 57.237 56.400 0.028 0.000 0.820 367 E CB -0.216 29.509 29.700 0.042 0.000 0.770 367 E HN 0.220 nan 8.360 nan 0.000 0.462 368 R N 0.765 121.279 120.500 0.023 0.000 2.189 368 R HA 0.072 4.412 4.340 0.000 0.000 0.218 368 R C 2.097 178.405 176.300 0.013 0.000 1.074 368 R CA 0.971 57.080 56.100 0.016 0.000 0.991 368 R CB -0.710 29.597 30.300 0.011 0.000 0.883 368 R HN 0.153 nan 8.270 nan 0.000 0.457 369 V N 0.688 120.610 119.914 0.012 0.000 2.591 369 V HA 0.056 4.176 4.120 0.000 0.000 0.249 369 V C 2.142 178.238 176.094 0.004 0.000 1.053 369 V CA 1.563 63.868 62.300 0.009 0.000 1.068 369 V CB -0.113 31.715 31.823 0.009 0.000 0.689 369 V HN 0.523 nan 8.190 nan 0.000 0.462 370 A N -0.559 122.264 122.820 0.004 0.000 2.067 370 A HA -0.162 4.158 4.320 0.000 0.000 0.219 370 A C 2.029 179.609 177.584 -0.007 0.000 1.158 370 A CA 1.575 53.611 52.037 -0.001 0.000 0.661 370 A CB -0.414 18.587 19.000 0.002 0.000 0.801 370 A HN 0.529 nan 8.150 nan 0.000 0.452 371 K N -0.816 119.580 120.400 -0.006 0.000 2.515 371 K HA 0.169 4.489 4.320 0.000 0.000 0.196 371 K C 1.272 177.860 176.600 -0.020 0.000 1.038 371 K CA 0.596 56.873 56.287 -0.018 0.000 0.967 371 K CB -0.089 32.406 32.500 -0.009 0.000 0.780 371 K HN 0.526 nan 8.250 nan 0.000 0.483 372 L N -1.939 119.278 121.223 -0.010 0.000 2.586 372 L HA 0.231 4.571 4.340 0.000 0.000 0.204 372 L C 1.080 177.944 176.870 -0.009 0.000 1.053 372 L CA 0.100 54.935 54.840 -0.009 0.000 0.856 372 L CB 0.208 42.267 42.059 -0.000 0.000 1.192 372 L HN -0.065 nan 8.230 nan 0.000 0.484 373 A N -0.269 122.548 122.820 -0.006 0.000 2.648 373 A HA 0.478 4.798 4.320 0.000 0.000 0.269 373 A C 1.140 178.718 177.584 -0.009 0.000 1.392 373 A CA 0.652 52.685 52.037 -0.006 0.000 1.019 373 A CB -0.768 18.230 19.000 -0.003 0.000 1.009 373 A HN 0.418 nan 8.150 nan 0.000 0.565 374 G N -1.317 107.475 108.800 -0.013 0.000 2.735 374 G HA2 0.492 4.452 3.960 0.000 0.000 0.204 374 G HA3 0.492 4.452 3.960 0.000 0.000 0.204 374 G C 0.847 175.735 174.900 -0.020 0.000 1.218 374 G CA 0.604 45.695 45.100 -0.016 0.000 0.612 374 G HN 1.754 nan 8.290 nan 0.000 0.913 375 G N -1.221 107.564 108.800 -0.025 0.000 2.728 375 G HA2 0.168 4.128 3.960 0.000 0.000 0.294 375 G HA3 0.168 4.128 3.960 0.000 0.000 0.294 375 G C -0.773 174.106 174.900 -0.035 0.000 1.342 375 G CA -0.256 44.827 45.100 -0.028 0.000 0.866 375 G HN 1.184 nan 8.290 nan 0.000 0.534 376 V N 0.997 120.890 119.914 -0.035 0.000 2.385 376 V HA 0.679 4.799 4.120 0.000 0.000 0.277 376 V C 0.946 177.021 176.094 -0.031 0.000 1.012 376 V CA 0.026 62.303 62.300 -0.039 0.000 0.832 376 V CB 0.526 32.319 31.823 -0.050 0.000 1.028 376 V HN 2.172 nan 8.190 nan 0.000 0.436 377 A N 3.304 126.107 122.820 -0.028 0.000 2.475 377 A HA 0.596 4.916 4.320 0.000 0.000 0.239 377 A C 0.099 177.669 177.584 -0.024 0.000 1.087 377 A CA 0.312 52.334 52.037 -0.025 0.000 0.779 377 A CB 0.823 19.809 19.000 -0.025 0.000 1.036 377 A HN 1.770 nan 8.150 nan 0.000 0.506 378 V N 2.745 122.647 119.914 -0.020 0.000 2.848 378 V HA 0.345 4.465 4.120 0.000 0.000 0.262 378 V C -0.752 175.335 176.094 -0.013 0.000 1.061 378 V CA -0.526 61.764 62.300 -0.016 0.000 0.930 378 V CB 0.392 32.206 31.823 -0.015 0.000 1.058 378 V HN 0.736 nan 8.190 nan 0.000 0.491 379 I N 5.247 125.809 120.570 -0.013 0.000 2.668 379 I HA 0.308 4.478 4.170 0.000 0.000 0.285 379 I C 0.684 176.804 176.117 0.006 0.000 1.168 379 I CA 0.316 61.610 61.300 -0.010 0.000 1.424 379 I CB 0.409 38.401 38.000 -0.015 0.000 1.377 379 I HN 0.542 nan 8.210 nan 0.000 0.560 380 R N 6.241 126.750 120.500 0.015 0.000 2.278 380 R HA 0.311 4.651 4.340 0.000 0.000 0.322 380 R C -0.943 175.386 176.300 0.049 0.000 1.058 380 R CA -0.545 55.570 56.100 0.025 0.000 0.991 380 R CB 0.560 30.873 30.300 0.021 0.000 1.140 380 R HN 0.536 nan 8.270 nan 0.000 0.518 381 V N 1.098 121.043 119.914 0.052 0.000 2.614 381 V HA 0.847 4.967 4.120 0.000 0.000 0.291 381 V C 0.508 176.635 176.094 0.056 0.000 1.049 381 V CA -0.319 62.026 62.300 0.074 0.000 1.038 381 V CB 1.140 33.002 31.823 0.064 0.000 0.980 381 V HN 0.650 nan 8.190 nan 0.000 0.481 382 G N 1.969 110.806 108.800 0.061 0.000 2.706 382 G HA2 0.818 4.778 3.960 0.000 0.000 0.297 382 G HA3 0.818 4.778 3.960 0.000 0.000 0.297 382 G C -0.442 174.462 174.900 0.005 0.000 1.403 382 G CA -0.152 44.966 45.100 0.030 0.000 0.954 382 G HN 1.265 nan 8.290 nan 0.000 0.500 383 G N -0.258 108.538 108.800 -0.008 0.000 3.003 383 G HA2 0.469 4.429 3.960 0.000 0.000 0.243 383 G HA3 0.469 4.429 3.960 0.000 0.000 0.243 383 G C 0.655 175.541 174.900 -0.024 0.000 1.176 383 G CA -0.340 44.744 45.100 -0.027 0.000 0.812 383 G HN 0.409 nan 8.290 nan 0.000 0.584 384 M N 0.344 119.929 119.600 -0.026 0.000 2.257 384 M HA 0.221 4.701 4.480 0.000 0.000 0.260 384 M C 1.483 177.775 176.300 -0.014 0.000 1.102 384 M CA 1.474 56.761 55.300 -0.021 0.000 1.169 384 M CB -1.558 31.028 32.600 -0.024 0.000 1.323 384 M HN 0.644 nan 8.290 nan 0.000 0.447 385 T N -2.660 111.887 114.554 -0.012 0.000 2.888 385 T HA 0.377 4.727 4.350 0.000 0.000 0.288 385 T C 0.766 175.462 174.700 -0.005 0.000 1.063 385 T CA -0.702 61.393 62.100 -0.008 0.000 1.010 385 T CB 2.289 71.153 68.868 -0.008 0.000 1.214 385 T HN 0.212 nan 8.240 nan 0.000 0.533 386 E N -0.097 120.101 120.200 -0.003 0.000 2.267 386 E HA -0.073 4.277 4.350 0.000 0.000 0.197 386 E C 1.505 178.104 176.600 -0.001 0.000 0.998 386 E CA 1.021 57.421 56.400 -0.001 0.000 0.830 386 E CB -0.394 29.306 29.700 -0.000 0.000 0.751 386 E HN 0.637 nan 8.360 nan 0.000 0.491 387 I N 0.056 120.625 120.570 -0.002 0.000 3.444 387 I HA -0.109 4.061 4.170 0.000 0.000 0.287 387 I C 1.844 177.958 176.117 -0.004 0.000 1.302 387 I CA 0.652 61.951 61.300 -0.002 0.000 1.368 387 I CB 0.005 38.003 38.000 -0.003 0.000 1.048 387 I HN -0.014 nan 8.210 nan 0.000 0.487 388 E N 0.219 120.416 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 0.000 0.000 0.195 388 E C 2.167 178.766 176.600 -0.002 0.000 0.938 388 E CA 0.218 56.614 56.400 -0.008 0.000 1.018 388 E CB 0.205 29.896 29.700 -0.016 0.000 1.042 388 E HN 0.071 nan 8.360 nan 0.000 0.483 389 V N 2.315 122.230 119.914 0.001 0.000 2.282 389 V HA -0.295 3.825 4.120 0.000 0.000 0.249 389 V C 1.961 178.063 176.094 0.012 0.000 1.057 389 V CA 1.877 64.182 62.300 0.009 0.000 1.032 389 V CB -0.447 31.381 31.823 0.008 0.000 0.645 389 V HN 0.209 nan 8.190 nan 0.000 0.447 390 K N -0.438 119.967 120.400 0.008 0.000 2.362 390 K HA -0.156 4.164 4.320 0.000 0.000 0.200 390 K C 2.139 178.745 176.600 0.011 0.000 1.046 390 K CA 0.926 57.219 56.287 0.010 0.000 0.952 390 K CB -0.052 32.452 32.500 0.007 0.000 0.753 390 K HN 0.546 nan 8.250 nan 0.000 0.466 391 E N 1.520 121.726 120.200 0.009 0.000 2.075 391 E HA -0.083 4.267 4.350 0.000 0.000 0.190 391 E C 1.826 178.435 176.600 0.015 0.000 0.969 391 E CA 0.583 56.989 56.400 0.009 0.000 0.815 391 E CB 0.213 29.916 29.700 0.004 0.000 0.776 391 E HN 0.154 nan 8.360 nan 0.000 0.457 392 R N 0.591 121.102 120.500 0.019 0.000 2.148 392 R HA -0.012 4.328 4.340 0.000 0.000 0.223 392 R C 2.510 178.834 176.300 0.040 0.000 1.088 392 R CA 0.705 56.825 56.100 0.034 0.000 0.985 392 R CB -0.043 30.282 30.300 0.041 0.000 0.880 392 R HN 0.014 nan 8.270 nan 0.000 0.451 393 K N 0.821 121.240 120.400 0.032 0.000 2.211 393 K HA -0.149 4.171 4.320 0.000 0.000 0.203 393 K C 0.714 177.329 176.600 0.024 0.000 1.050 393 K CA 1.343 57.648 56.287 0.029 0.000 0.945 393 K CB 0.172 32.685 32.500 0.022 0.000 0.732 393 K HN 0.121 nan 8.250 nan 0.000 0.451 394 D N 0.000 120.413 120.400 0.022 0.000 2.194 394 D HA -0.090 4.550 4.640 0.000 0.000 0.204 394 D C 2.012 178.324 176.300 0.020 0.000 0.964 394 D CA 0.732 54.743 54.000 0.018 0.000 0.846 394 D CB 0.078 40.887 40.800 0.015 0.000 0.962 394 D HN 0.143 nan 8.370 nan 0.000 0.490 395 R N 0.509 121.024 120.500 0.025 0.000 2.073 395 R HA -0.038 4.302 4.340 0.000 0.000 0.229 395 R C 2.214 178.532 176.300 0.030 0.000 1.120 395 R CA 0.653 56.770 56.100 0.028 0.000 0.967 395 R CB -0.233 30.087 30.300 0.035 0.000 0.862 395 R HN -0.066 nan 8.270 nan 0.000 0.436 396 V N 0.968 120.904 119.914 0.037 0.000 2.307 396 V HA -0.226 3.894 4.120 0.000 0.000 0.245 396 V C 1.824 177.929 176.094 0.019 0.000 1.045 396 V CA 2.087 64.406 62.300 0.032 0.000 1.024 396 V CB -0.470 31.377 31.823 0.039 0.000 0.651 396 V HN 0.391 nan 8.190 nan 0.000 0.449 397 D N -0.369 120.042 120.400 0.018 0.000 2.182 397 D HA -0.176 4.464 4.640 0.000 0.000 0.201 397 D C 1.830 178.137 176.300 0.012 0.000 0.986 397 D CA 1.200 55.208 54.000 0.013 0.000 0.847 397 D CB -0.093 40.715 40.800 0.014 0.000 0.942 397 D HN 0.395 nan 8.370 nan 0.000 0.467 398 D N -0.955 119.453 120.400 0.014 0.000 2.194 398 D HA 0.066 4.706 4.640 0.000 0.000 0.204 398 D C 1.743 178.050 176.300 0.011 0.000 0.964 398 D CA 0.955 54.962 54.000 0.012 0.000 0.846 398 D CB 0.039 40.846 40.800 0.012 0.000 0.962 398 D HN 0.159 nan 8.370 nan 0.000 0.490 399 A N 0.015 122.842 122.820 0.013 0.000 2.021 399 A HA 0.042 4.362 4.320 0.000 0.000 0.216 399 A C 1.957 179.545 177.584 0.007 0.000 1.163 399 A CA 0.353 52.397 52.037 0.012 0.000 0.676 399 A CB -0.378 18.632 19.000 0.016 0.000 0.818 399 A HN 0.286 nan 8.150 nan 0.000 0.453 400 L N -0.585 120.641 121.223 0.005 0.000 2.478 400 L HA 0.085 4.425 4.340 0.000 0.000 0.223 400 L C 1.475 178.346 176.870 0.001 0.000 1.140 400 L CA 1.323 56.163 54.840 0.000 0.000 0.842 400 L CB -0.353 41.705 42.059 -0.003 0.000 0.953 400 L HN 0.338 nan 8.230 nan 0.000 0.452 401 N N -0.566 118.137 118.700 0.004 0.000 2.409 401 N HA 0.053 4.793 4.740 0.000 0.000 0.174 401 N C 1.671 177.185 175.510 0.006 0.000 1.037 401 N CA 0.875 53.928 53.050 0.005 0.000 0.898 401 N CB 0.340 38.830 38.487 0.006 0.000 1.010 401 N HN 0.508 nan 8.380 nan 0.000 0.445 402 A N 0.265 123.089 122.820 0.007 0.000 1.970 402 A HA -0.017 4.303 4.320 0.000 0.000 0.216 402 A C 2.201 179.792 177.584 0.012 0.000 1.170 402 A CA 1.306 53.349 52.037 0.009 0.000 0.645 402 A CB -0.567 18.439 19.000 0.010 0.000 0.816 402 A HN 0.199 nan 8.150 nan 0.000 0.447 403 T N -0.674 113.886 114.554 0.010 0.000 2.732 403 T HA -0.088 4.262 4.350 0.000 0.000 0.261 403 T C 2.020 176.725 174.700 0.008 0.000 1.040 403 T CA 1.292 63.398 62.100 0.010 0.000 1.145 403 T CB -0.240 68.630 68.868 0.004 0.000 0.866 403 T HN 0.468 nan 8.240 nan 0.000 0.427 404 R N 0.972 121.474 120.500 0.004 0.000 2.211 404 R HA -0.059 4.281 4.340 0.000 0.000 0.240 404 R C 2.116 178.419 176.300 0.006 0.000 1.144 404 R CA 1.272 57.374 56.100 0.003 0.000 0.992 404 R CB -0.240 30.061 30.300 0.000 0.000 0.869 404 R HN 0.423 nan 8.270 nan 0.000 0.462 405 A N -1.023 121.802 122.820 0.009 0.000 2.115 405 A HA 0.274 4.594 4.320 0.000 0.000 0.211 405 A C 1.958 179.552 177.584 0.016 0.000 1.169 405 A CA 0.575 52.618 52.037 0.011 0.000 0.787 405 A CB 0.048 19.054 19.000 0.010 0.000 0.858 405 A HN 0.375 nan 8.150 nan 0.000 0.474 406 A N 0.215 123.046 122.820 0.019 0.000 1.968 406 A HA 0.083 4.403 4.320 0.000 0.000 0.217 406 A C 2.135 179.735 177.584 0.026 0.000 1.169 406 A CA 1.677 53.730 52.037 0.027 0.000 0.638 406 A CB -0.902 18.117 19.000 0.031 0.000 0.812 406 A HN 1.085 nan 8.150 nan 0.000 0.446 407 V N -2.679 117.245 119.914 0.018 0.000 3.041 407 V HA -0.146 3.974 4.120 0.000 0.000 0.260 407 V C 2.004 178.106 176.094 0.013 0.000 1.105 407 V CA 2.018 64.326 62.300 0.014 0.000 1.125 407 V CB -0.813 31.015 31.823 0.007 0.000 0.730 407 V HN 0.509 nan 8.190 nan 0.000 0.479 408 Q N 0.874 120.682 119.800 0.014 0.000 2.049 408 Q HA -0.030 4.310 4.340 0.000 0.000 0.198 408 Q C 1.763 177.773 176.000 0.016 0.000 0.971 408 Q CA 2.175 57.986 55.803 0.014 0.000 0.833 408 Q CB 0.070 28.816 28.738 0.013 0.000 0.896 408 Q HN 0.832 nan 8.270 nan 0.000 0.434 409 E N -1.544 118.668 120.200 0.021 0.000 2.759 409 E HA 0.302 4.652 4.350 0.000 0.000 0.220 409 E C -0.027 176.592 176.600 0.033 0.000 0.974 409 E CA 0.127 56.542 56.400 0.024 0.000 1.148 409 E CB 1.609 31.323 29.700 0.023 0.000 1.059 409 E HN 0.308 nan 8.360 nan 0.000 0.493 410 G N 2.167 110.988 108.800 0.035 0.000 2.685 410 G HA2 -0.181 3.779 3.960 0.000 0.000 0.387 410 G HA3 -0.181 3.779 3.960 0.000 0.000 0.387 410 G C -0.506 174.435 174.900 0.069 0.000 1.324 410 G CA -0.397 44.733 45.100 0.049 0.000 0.878 410 G HN 0.230 nan 8.290 nan 0.000 0.527 411 I N -2.886 117.749 120.570 0.108 0.000 2.740 411 I HA 0.944 5.114 4.170 0.000 0.000 0.303 411 I C -0.027 176.230 176.117 0.234 0.000 1.044 411 I CA -1.470 59.918 61.300 0.147 0.000 1.064 411 I CB 2.129 40.234 38.000 0.176 0.000 1.249 411 I HN 1.267 nan 8.210 nan 0.000 0.433 412 V N 4.778 124.783 119.914 0.150 0.000 3.147 412 V HA 0.556 4.676 4.120 0.000 0.000 0.306 412 V C -0.307 175.656 176.094 -0.218 0.000 1.209 412 V CA -0.744 61.612 62.300 0.093 0.000 1.023 412 V CB 2.506 34.371 31.823 0.071 0.000 1.059 412 V HN 0.954 nan 8.190 nan 0.000 0.435 413 V N 3.211 122.813 119.914 -0.521 0.000 2.726 413 V HA 0.465 4.585 4.120 0.000 0.000 0.304 413 V C 0.904 176.839 176.094 -0.264 0.000 1.115 413 V CA 0.957 62.916 62.300 -0.568 0.000 1.264 413 V CB -0.609 30.956 31.823 -0.430 0.000 0.867 413 V HN 1.243 nan 8.190 nan 0.000 0.498 414 G N 2.499 111.164 108.800 -0.226 0.000 2.543 414 G HA2 0.596 4.556 3.960 0.000 0.000 0.267 414 G HA3 0.596 4.556 3.960 0.000 0.000 0.267 414 G C 0.954 175.780 174.900 -0.124 0.000 1.406 414 G CA -0.461 44.557 45.100 -0.135 0.000 1.048 414 G HN 2.296 nan 8.290 nan 0.000 0.548 415 G N -2.269 106.473 108.800 -0.097 0.000 2.148 415 G HA2 0.230 4.190 3.960 0.000 0.000 0.254 415 G HA3 0.230 4.190 3.960 0.000 0.000 0.254 415 G C 1.448 176.310 174.900 -0.063 0.000 0.981 415 G CA 1.075 46.122 45.100 -0.088 0.000 0.670 415 G HN 2.509 nan 8.290 nan 0.000 0.528 416 G N -2.453 106.313 108.800 -0.057 0.000 2.160 416 G HA2 -0.116 3.844 3.960 0.000 0.000 0.251 416 G HA3 -0.116 3.844 3.960 0.000 0.000 0.251 416 G C 1.093 175.969 174.900 -0.039 0.000 1.008 416 G CA 1.108 46.184 45.100 -0.041 0.000 0.724 416 G HN 1.551 nan 8.290 nan 0.000 0.514 417 V N -0.303 119.579 119.914 -0.053 0.000 2.725 417 V HA 0.226 4.346 4.120 0.000 0.000 0.247 417 V C 3.051 179.131 176.094 -0.024 0.000 1.058 417 V CA 2.057 64.332 62.300 -0.041 0.000 1.080 417 V CB -0.600 31.185 31.823 -0.065 0.000 0.713 417 V HN 0.828 nan 8.190 nan 0.000 0.465 418 A N 0.802 123.601 122.820 -0.036 0.000 1.903 418 A HA -0.217 4.103 4.320 0.000 0.000 0.219 418 A C 2.142 179.728 177.584 0.004 0.000 1.191 418 A CA 2.020 54.048 52.037 -0.014 0.000 0.638 418 A CB -0.635 18.354 19.000 -0.020 0.000 0.823 418 A HN 0.380 nan 8.150 nan 0.000 0.451 419 L N -0.457 120.765 121.223 -0.003 0.000 2.012 419 L HA -0.139 4.201 4.340 0.000 0.000 0.210 419 L C 2.677 179.553 176.870 0.010 0.000 1.073 419 L CA 1.572 56.414 54.840 0.003 0.000 0.748 419 L CB -1.243 40.815 42.059 -0.003 0.000 0.891 419 L HN 0.233 nan 8.230 nan 0.000 0.431 420 V N -0.844 119.075 119.914 0.009 0.000 2.407 420 V HA -0.246 3.874 4.120 0.000 0.000 0.248 420 V C 2.626 178.739 176.094 0.033 0.000 1.055 420 V CA 1.140 63.451 62.300 0.018 0.000 1.049 420 V CB -0.444 31.390 31.823 0.018 0.000 0.662 420 V HN 0.479 nan 8.190 nan 0.000 0.455 421 Q N 0.368 120.191 119.800 0.037 0.000 2.016 421 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 421 Q C 2.476 178.504 176.000 0.046 0.000 0.978 421 Q CA 1.926 57.761 55.803 0.054 0.000 0.833 421 Q CB -1.011 27.764 28.738 0.062 0.000 0.895 421 Q HN 0.640 nan 8.270 nan 0.000 0.427 422 G N 0.760 109.583 108.800 0.037 0.000 2.462 422 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 422 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 422 G C 1.477 176.394 174.900 0.028 0.000 1.121 422 G CA 1.032 46.152 45.100 0.033 0.000 0.758 422 G HN 0.436 nan 8.290 nan 0.000 0.559 423 A N 0.329 123.165 122.820 0.026 0.000 2.125 423 A HA 0.052 4.372 4.320 0.000 0.000 0.219 423 A C 2.198 179.797 177.584 0.025 0.000 1.156 423 A CA 1.830 53.881 52.037 0.022 0.000 0.671 423 A CB -0.296 18.716 19.000 0.020 0.000 0.794 423 A HN 0.384 nan 8.150 nan 0.000 0.459 424 K N -0.588 119.831 120.400 0.031 0.000 2.147 424 K HA -0.054 4.266 4.320 0.000 0.000 0.205 424 K C 1.655 178.271 176.600 0.026 0.000 1.049 424 K CA 1.197 57.503 56.287 0.032 0.000 0.936 424 K CB -0.224 32.300 32.500 0.040 0.000 0.722 424 K HN 0.301 nan 8.250 nan 0.000 0.446 425 V N 1.388 121.317 119.914 0.026 0.000 2.469 425 V HA -0.216 3.904 4.120 0.000 0.000 0.251 425 V C 1.652 177.757 176.094 0.018 0.000 1.064 425 V CA 1.474 63.788 62.300 0.022 0.000 1.066 425 V CB -0.472 31.364 31.823 0.022 0.000 0.667 425 V HN 0.296 nan 8.190 nan 0.000 0.461 426 L N 0.048 121.281 121.223 0.017 0.000 2.675 426 L HA 0.002 4.342 4.340 0.000 0.000 0.239 426 L C 2.232 179.110 176.870 0.013 0.000 1.151 426 L CA 0.195 55.043 54.840 0.014 0.000 0.905 426 L CB -0.566 41.501 42.059 0.013 0.000 1.057 426 L HN 0.251 nan 8.230 nan 0.000 0.435 427 E N 1.707 121.916 120.200 0.015 0.000 2.033 427 E HA -0.195 4.155 4.350 0.000 0.000 0.199 427 E C 2.094 178.701 176.600 0.011 0.000 1.011 427 E CA 1.896 58.304 56.400 0.014 0.000 0.815 427 E CB -0.314 29.395 29.700 0.015 0.000 0.755 427 E HN 0.332 nan 8.360 nan 0.000 0.451 428 G N -0.568 108.238 108.800 0.011 0.000 3.020 428 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 428 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 428 G C 0.288 175.193 174.900 0.009 0.000 1.144 428 G CA -0.198 44.907 45.100 0.009 0.000 0.760 428 G HN 0.214 nan 8.290 nan 0.000 0.548 429 L N 1.788 123.017 121.223 0.009 0.000 2.554 429 L HA 0.377 4.717 4.340 0.000 0.000 0.293 429 L C -0.146 176.729 176.870 0.008 0.000 1.252 429 L CA 0.301 55.146 54.840 0.009 0.000 0.862 429 L CB 0.885 42.950 42.059 0.010 0.000 1.113 429 L HN -0.031 nan 8.230 nan 0.000 0.510 430 S N 1.718 117.422 115.700 0.007 0.000 2.541 430 S HA 0.808 5.278 4.470 0.000 0.000 0.271 430 S C -0.227 174.376 174.600 0.006 0.000 1.133 430 S CA -0.174 58.029 58.200 0.006 0.000 0.876 430 S CB 1.683 64.886 63.200 0.006 0.000 1.105 430 S HN 1.070 nan 8.310 nan 0.000 0.470 431 G N 0.339 109.142 108.800 0.006 0.000 2.601 431 G HA2 0.607 4.567 3.960 0.000 0.000 0.317 431 G HA3 0.607 4.567 3.960 0.000 0.000 0.317 431 G C 0.863 175.765 174.900 0.005 0.000 1.246 431 G CA -0.142 44.961 45.100 0.005 0.000 1.012 431 G HN 0.858 nan 8.290 nan 0.000 0.494 432 A N -0.240 122.583 122.820 0.005 0.000 2.178 432 A HA 0.131 4.451 4.320 0.000 0.000 0.218 432 A C 0.975 178.561 177.584 0.004 0.000 1.157 432 A CA 1.574 53.613 52.037 0.004 0.000 0.689 432 A CB -0.709 18.294 19.000 0.004 0.000 0.787 432 A HN 0.928 nan 8.150 nan 0.000 0.465 433 N N -3.678 115.024 118.700 0.004 0.000 3.127 433 N HA 0.078 4.818 4.740 0.000 0.000 0.239 433 N C 0.232 175.744 175.510 0.004 0.000 1.407 433 N CA 0.086 53.139 53.050 0.004 0.000 0.891 433 N CB 0.088 38.577 38.487 0.004 0.000 1.447 433 N HN -0.108 nan 8.380 nan 0.000 0.507 434 S N -0.036 115.666 115.700 0.004 0.000 2.380 434 S HA -0.226 4.244 4.470 0.000 0.000 0.229 434 S C 0.794 175.396 174.600 0.004 0.000 1.043 434 S CA 1.887 60.090 58.200 0.004 0.000 1.038 434 S CB -0.432 62.770 63.200 0.003 0.000 0.872 434 S HN 0.660 nan 8.310 nan 0.000 0.456 435 D N 1.197 121.600 120.400 0.004 0.000 2.084 435 D HA -0.083 4.557 4.640 0.000 0.000 0.194 435 D C 2.185 178.488 176.300 0.005 0.000 0.990 435 D CA 1.144 55.147 54.000 0.005 0.000 0.826 435 D CB -0.484 40.319 40.800 0.005 0.000 0.971 435 D HN 0.452 nan 8.370 nan 0.000 0.453 436 Q N -0.041 119.762 119.800 0.005 0.000 2.170 436 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 436 Q C 1.253 177.256 176.000 0.006 0.000 0.976 436 Q CA 1.142 56.949 55.803 0.005 0.000 0.858 436 Q CB 0.170 28.911 28.738 0.005 0.000 0.907 436 Q HN 0.227 nan 8.270 nan 0.000 0.433 437 D N -0.359 120.044 120.400 0.005 0.000 2.117 437 D HA -0.117 4.523 4.640 0.000 0.000 0.198 437 D C 1.655 177.958 176.300 0.005 0.000 0.982 437 D CA 1.185 55.188 54.000 0.005 0.000 0.828 437 D CB -0.180 40.623 40.800 0.005 0.000 0.967 437 D HN 0.309 nan 8.370 nan 0.000 0.464 438 A N 0.895 123.718 122.820 0.005 0.000 1.883 438 A HA -0.085 4.235 4.320 0.000 0.000 0.217 438 A C 2.409 179.996 177.584 0.005 0.000 1.186 438 A CA 2.239 54.279 52.037 0.005 0.000 0.624 438 A CB -1.210 17.793 19.000 0.005 0.000 0.822 438 A HN 0.306 nan 8.150 nan 0.000 0.444 439 G N -0.150 108.653 108.800 0.006 0.000 2.442 439 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 439 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 439 G C 1.512 176.416 174.900 0.006 0.000 1.141 439 G CA 1.179 46.282 45.100 0.006 0.000 0.763 439 G HN 0.502 nan 8.290 nan 0.000 0.554 440 I N 1.085 121.658 120.570 0.006 0.000 2.252 440 I HA -0.121 4.049 4.170 0.000 0.000 0.245 440 I C 3.232 179.353 176.117 0.007 0.000 1.102 440 I CA 0.912 62.216 61.300 0.007 0.000 1.385 440 I CB -0.144 37.860 38.000 0.007 0.000 1.064 440 I HN 0.248 nan 8.210 nan 0.000 0.414 441 A N 0.815 123.639 122.820 0.006 0.000 1.969 441 A HA -0.124 4.196 4.320 0.000 0.000 0.218 441 A C 2.278 179.865 177.584 0.005 0.000 1.169 441 A CA 1.138 53.179 52.037 0.006 0.000 0.635 441 A CB -0.680 18.323 19.000 0.005 0.000 0.810 441 A HN 0.348 nan 8.150 nan 0.000 0.445 442 I N -0.008 120.565 120.570 0.005 0.000 2.127 442 I HA -0.265 3.905 4.170 0.000 0.000 0.241 442 I C 2.193 178.312 176.117 0.004 0.000 1.075 442 I CA 1.152 62.455 61.300 0.004 0.000 1.334 442 I CB -0.241 37.762 38.000 0.005 0.000 1.040 442 I HN 0.254 nan 8.210 nan 0.000 0.405 443 I N 0.408 120.981 120.570 0.005 0.000 2.286 443 I HA -0.265 3.905 4.170 0.000 0.000 0.248 443 I C 2.595 178.716 176.117 0.006 0.000 1.115 443 I CA 1.377 62.681 61.300 0.006 0.000 1.392 443 I CB -1.128 36.876 38.000 0.007 0.000 1.065 443 I HN 0.262 nan 8.210 nan 0.000 0.418 444 R N 0.744 121.249 120.500 0.007 0.000 2.159 444 R HA -0.161 4.179 4.340 0.000 0.000 0.237 444 R C 2.245 178.549 176.300 0.007 0.000 1.131 444 R CA 1.462 57.567 56.100 0.008 0.000 0.982 444 R CB 0.023 30.329 30.300 0.009 0.000 0.868 444 R HN 0.250 nan 8.270 nan 0.000 0.453 445 R N -1.478 119.025 120.500 0.005 0.000 2.146 445 R HA 0.234 4.574 4.340 0.000 0.000 0.206 445 R C 2.061 178.361 176.300 -0.000 0.000 1.049 445 R CA 0.800 56.902 56.100 0.002 0.000 1.029 445 R CB -0.011 30.290 30.300 0.001 0.000 0.949 445 R HN 0.144 nan 8.270 nan 0.000 0.471 446 A N 1.187 124.007 122.820 0.001 0.000 1.972 446 A HA -0.117 4.203 4.320 0.000 0.000 0.219 446 A C 1.944 179.526 177.584 -0.002 0.000 1.169 446 A CA 1.161 53.197 52.037 -0.001 0.000 0.635 446 A CB -0.593 18.407 19.000 0.000 0.000 0.810 446 A HN 0.192 nan 8.150 nan 0.000 0.446 447 L N -0.691 120.532 121.223 0.000 0.000 2.353 447 L HA -0.146 4.194 4.340 0.000 0.000 0.220 447 L C 1.969 178.837 176.870 -0.004 0.000 1.133 447 L CA 1.066 55.906 54.840 -0.000 0.000 0.798 447 L CB -0.425 41.636 42.059 0.005 0.000 0.922 447 L HN 0.447 nan 8.230 nan 0.000 0.445 448 E N -0.104 120.093 120.200 -0.005 0.000 2.489 448 E HA 0.017 4.367 4.350 0.000 0.000 0.193 448 E C 2.094 178.683 176.600 -0.018 0.000 1.057 448 E CA 0.408 56.802 56.400 -0.010 0.000 0.866 448 E CB 0.187 29.882 29.700 -0.009 0.000 0.916 448 E HN 0.474 nan 8.360 nan 0.000 0.500 449 A N 2.474 125.285 122.820 -0.015 0.000 1.835 449 A HA -0.112 4.208 4.320 0.000 0.000 0.215 449 A C -0.305 177.266 177.584 -0.022 0.000 1.199 449 A CA 1.081 53.108 52.037 -0.017 0.000 0.615 449 A CB -1.527 17.466 19.000 -0.012 0.000 0.838 449 A HN 0.110 nan 8.150 nan 0.000 0.444 450 P HA -0.131 nan 4.420 nan 0.000 0.221 450 P C 1.627 178.910 177.300 -0.029 0.000 1.145 450 P CA 1.199 64.286 63.100 -0.022 0.000 0.795 450 P CB -0.090 31.598 31.700 -0.019 0.000 0.775 451 M N -1.256 118.324 119.600 -0.033 0.000 2.191 451 M HA -0.046 4.434 4.480 0.000 0.000 0.262 451 M C 2.069 178.332 176.300 -0.062 0.000 1.083 451 M CA 1.482 56.756 55.300 -0.043 0.000 1.154 451 M CB -0.012 32.564 32.600 -0.041 0.000 1.344 451 M HN -0.272 nan 8.290 nan 0.000 0.431 452 R N -0.119 120.344 120.500 -0.062 0.000 2.105 452 R HA -0.227 4.113 4.340 0.000 0.000 0.239 452 R C 2.161 178.420 176.300 -0.068 0.000 1.135 452 R CA 1.828 57.881 56.100 -0.078 0.000 0.967 452 R CB -0.484 29.781 30.300 -0.058 0.000 0.861 452 R HN 0.380 nan 8.270 nan 0.000 0.442 453 Q N 1.099 120.871 119.800 -0.047 0.000 1.993 453 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 453 Q C 1.887 177.865 176.000 -0.037 0.000 0.984 453 Q CA 1.733 57.513 55.803 -0.037 0.000 0.837 453 Q CB -0.307 28.414 28.738 -0.027 0.000 0.902 453 Q HN 0.348 nan 8.270 nan 0.000 0.423 454 I N 0.270 120.820 120.570 -0.033 0.000 2.300 454 I HA -0.350 3.820 4.170 0.000 0.000 0.252 454 I C 2.079 178.188 176.117 -0.013 0.000 1.119 454 I CA 1.160 62.448 61.300 -0.020 0.000 1.384 454 I CB -0.412 37.579 38.000 -0.016 0.000 1.062 454 I HN 0.334 nan 8.210 nan 0.000 0.426 455 A N 0.060 122.846 122.820 -0.056 0.000 1.874 455 A HA -0.124 4.196 4.320 0.000 0.000 0.214 455 A C 2.244 179.780 177.584 -0.080 0.000 1.189 455 A CA 0.999 52.969 52.037 -0.112 0.000 0.615 455 A CB -0.321 18.502 19.000 -0.295 0.000 0.830 455 A HN 0.298 nan 8.150 nan 0.000 0.443 456 E N 0.725 120.882 120.200 -0.071 0.000 2.058 456 E HA -0.191 4.159 4.350 0.000 0.000 0.194 456 E C 1.613 178.196 176.600 -0.028 0.000 0.997 456 E CA 1.244 57.614 56.400 -0.050 0.000 0.801 456 E CB -0.507 29.168 29.700 -0.043 0.000 0.746 456 E HN 0.516 nan 8.360 nan 0.000 0.450 457 N N 0.934 119.620 118.700 -0.022 0.000 2.205 457 N HA -0.139 4.601 4.740 0.000 0.000 0.186 457 N C 1.536 177.043 175.510 -0.006 0.000 1.015 457 N CA 1.333 54.375 53.050 -0.014 0.000 0.862 457 N CB -0.242 38.237 38.487 -0.013 0.000 0.986 457 N HN 0.173 nan 8.380 nan 0.000 0.429 458 A N -0.827 121.996 122.820 0.004 0.000 2.169 458 A HA 0.407 4.727 4.320 0.000 0.000 0.212 458 A C 1.604 179.201 177.584 0.020 0.000 1.153 458 A CA 1.132 53.181 52.037 0.021 0.000 0.756 458 A CB -0.088 18.950 19.000 0.064 0.000 0.813 458 A HN 0.342 nan 8.150 nan 0.000 0.471 459 G N -2.005 106.797 108.800 0.004 0.000 2.201 459 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 459 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 459 G C 0.143 175.039 174.900 -0.007 0.000 0.994 459 G CA -0.016 45.085 45.100 0.002 0.000 0.644 459 G HN 0.832 nan 8.290 nan 0.000 0.508 460 V N 1.308 121.208 119.914 -0.025 0.000 2.644 460 V HA 0.505 4.625 4.120 0.000 0.000 0.295 460 V C 0.462 176.487 176.094 -0.116 0.000 1.053 460 V CA -0.674 61.580 62.300 -0.077 0.000 0.987 460 V CB 1.812 33.526 31.823 -0.182 0.000 1.006 460 V HN 0.258 nan 8.190 nan 0.000 0.472 461 D N 3.199 123.540 120.400 -0.099 0.000 2.398 461 D HA 0.095 4.735 4.640 0.000 0.000 0.250 461 D C 1.465 177.691 176.300 -0.123 0.000 1.287 461 D CA 0.607 54.556 54.000 -0.085 0.000 0.992 461 D CB 1.010 41.780 40.800 -0.050 0.000 1.071 461 D HN 0.728 nan 8.370 nan 0.000 0.514 462 G N 3.239 111.963 108.800 -0.128 0.000 2.581 462 G HA2 -0.313 3.647 3.960 0.000 0.000 0.223 462 G HA3 -0.313 3.647 3.960 0.000 0.000 0.223 462 G C 1.406 176.249 174.900 -0.096 0.000 1.094 462 G CA 0.960 45.978 45.100 -0.136 0.000 0.736 462 G HN 0.588 nan 8.290 nan 0.000 0.588 463 A N -0.369 122.412 122.820 -0.066 0.000 1.968 463 A HA 0.230 4.550 4.320 0.000 0.000 0.217 463 A C 2.552 180.115 177.584 -0.035 0.000 1.169 463 A CA 1.576 53.588 52.037 -0.041 0.000 0.638 463 A CB -0.225 18.757 19.000 -0.029 0.000 0.812 463 A HN 0.256 nan 8.150 nan 0.000 0.446 464 V N -0.719 119.169 119.914 -0.044 0.000 2.302 464 V HA -0.154 3.966 4.120 0.000 0.000 0.243 464 V C 2.526 178.616 176.094 -0.007 0.000 1.036 464 V CA 1.658 63.944 62.300 -0.022 0.000 1.020 464 V CB -0.570 31.244 31.823 -0.014 0.000 0.657 464 V HN 0.320 nan 8.190 nan 0.000 0.453 465 V N 0.626 120.492 119.914 -0.080 0.000 2.453 465 V HA -0.309 3.811 4.120 0.000 0.000 0.252 465 V C 2.610 178.705 176.094 0.002 0.000 1.068 465 V CA 2.156 64.399 62.300 -0.096 0.000 1.070 465 V CB -1.082 30.432 31.823 -0.515 0.000 0.664 465 V HN 0.565 nan 8.190 nan 0.000 0.461 466 A N 0.218 123.022 122.820 -0.028 0.000 1.874 466 A HA 0.043 4.363 4.320 0.000 0.000 0.214 466 A C 2.440 180.046 177.584 0.037 0.000 1.189 466 A CA 1.513 53.551 52.037 0.002 0.000 0.615 466 A CB -1.118 17.872 19.000 -0.017 0.000 0.830 466 A HN 0.500 nan 8.150 nan 0.000 0.443 467 G N -0.254 108.562 108.800 0.027 0.000 2.422 467 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 467 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 467 G C 1.689 176.625 174.900 0.060 0.000 1.146 467 G CA 1.230 46.349 45.100 0.033 0.000 0.769 467 G HN 0.547 nan 8.290 nan 0.000 0.547 468 K N -0.311 120.138 120.400 0.082 0.000 2.001 468 K HA 0.023 4.343 4.320 0.000 0.000 0.208 468 K C 2.577 179.353 176.600 0.294 0.000 1.048 468 K CA 0.989 57.355 56.287 0.130 0.000 0.932 468 K CB -0.288 32.232 32.500 0.033 0.000 0.715 468 K HN 0.163 nan 8.250 nan 0.000 0.437 469 V N 1.256 121.334 119.914 0.273 0.000 2.594 469 V HA -0.215 3.905 4.120 0.000 0.000 0.253 469 V C 2.229 178.448 176.094 0.208 0.000 1.069 469 V CA 1.510 63.975 62.300 0.276 0.000 1.082 469 V CB -0.465 31.432 31.823 0.123 0.000 0.680 469 V HN 0.272 nan 8.190 nan 0.000 0.469 470 R N 0.028 120.608 120.500 0.134 0.000 2.057 470 R HA -0.090 4.250 4.340 0.000 0.000 0.229 470 R C 2.113 178.463 176.300 0.084 0.000 1.136 470 R CA 1.376 57.530 56.100 0.090 0.000 0.952 470 R CB -0.138 30.196 30.300 0.056 0.000 0.848 470 R HN 0.572 nan 8.270 nan 0.000 0.430 471 E N 0.578 120.823 120.200 0.076 0.000 2.516 471 E HA -0.031 4.319 4.350 0.000 0.000 0.199 471 E C 0.442 177.061 176.600 0.031 0.000 1.069 471 E CA -0.168 56.256 56.400 0.040 0.000 0.876 471 E CB 0.227 29.937 29.700 0.017 0.000 0.843 471 E HN 0.080 nan 8.360 nan 0.000 0.530 472 S N -0.566 115.193 115.700 0.098 0.000 2.580 472 S HA 0.036 4.506 4.470 0.000 0.000 0.261 472 S C 1.055 175.671 174.600 0.027 0.000 1.366 472 S CA -0.047 58.198 58.200 0.075 0.000 0.996 472 S CB 1.175 64.602 63.200 0.378 0.000 0.902 472 S HN 0.045 nan 8.310 nan 0.000 0.566 473 S N 0.024 115.713 115.700 -0.019 0.000 2.818 473 S HA 0.176 4.646 4.470 0.000 0.000 0.251 473 S C -0.368 174.256 174.600 0.040 0.000 1.083 473 S CA -0.206 57.993 58.200 -0.001 0.000 0.871 473 S CB 0.027 63.202 63.200 -0.042 0.000 0.831 473 S HN 0.871 nan 8.310 nan 0.000 0.470 474 D N 2.447 122.878 120.400 0.052 0.000 2.338 474 D HA 0.153 4.793 4.640 0.000 0.000 0.255 474 D C 0.907 177.319 176.300 0.187 0.000 1.237 474 D CA 0.129 54.198 54.000 0.115 0.000 0.883 474 D CB 0.632 41.510 40.800 0.131 0.000 1.087 474 D HN -0.119 nan 8.370 nan 0.000 0.485 475 K N 2.763 123.254 120.400 0.151 0.000 2.520 475 K HA -0.127 4.193 4.320 0.000 0.000 0.197 475 K C 0.736 177.453 176.600 0.195 0.000 1.044 475 K CA 0.800 57.181 56.287 0.158 0.000 0.938 475 K CB 0.028 32.606 32.500 0.130 0.000 0.767 475 K HN 0.475 nan 8.250 nan 0.000 0.481 476 A N 0.271 123.237 122.820 0.244 0.000 2.564 476 A HA 0.155 4.475 4.320 0.000 0.000 0.279 476 A C -0.191 177.556 177.584 0.273 0.000 1.232 476 A CA -0.574 51.619 52.037 0.261 0.000 0.950 476 A CB 0.007 19.253 19.000 0.409 0.000 1.138 476 A HN 0.174 nan 8.150 nan 0.000 0.526 477 F N 0.581 120.612 119.950 0.134 0.000 2.410 477 F HA 0.645 5.172 4.527 0.000 0.000 0.349 477 F C 0.519 176.415 175.800 0.161 0.000 1.117 477 F CA 0.139 58.236 58.000 0.161 0.000 1.104 477 F CB 0.917 40.004 39.000 0.145 0.000 1.122 477 F HN 0.142 nan 8.300 nan 0.000 0.483 478 G N 4.513 112.952 108.800 -0.602 0.000 3.039 478 G HA2 0.425 4.385 3.960 0.000 0.000 0.202 478 G HA3 0.425 4.385 3.960 0.000 0.000 0.202 478 G C -2.101 172.506 174.900 -0.488 0.000 1.151 478 G CA -0.627 44.184 45.100 -0.481 0.000 0.836 478 G HN 0.617 nan 8.290 nan 0.000 0.598 479 F N 1.034 120.667 119.950 -0.528 0.000 2.561 479 F HA 0.653 5.180 4.527 0.000 0.000 0.313 479 F C -1.109 174.328 175.800 -0.604 0.000 1.126 479 F CA -1.099 56.461 58.000 -0.733 0.000 0.918 479 F CB 2.298 40.842 39.000 -0.759 0.000 1.199 479 F HN 0.359 nan 8.300 nan 0.000 0.444 480 N N 4.641 122.528 118.700 -1.354 0.000 2.609 480 N HA 0.406 5.146 4.740 0.000 0.000 0.234 480 N C 0.422 175.261 175.510 -1.118 0.000 1.001 480 N CA 0.252 52.656 53.050 -1.077 0.000 0.926 480 N CB 1.565 39.297 38.487 -1.258 0.000 1.130 480 N HN 0.754 nan 8.380 nan 0.000 0.510 481 A N 2.736 125.165 122.820 -0.653 0.000 2.070 481 A HA -0.184 4.136 4.320 0.000 0.000 0.220 481 A C 1.896 179.328 177.584 -0.253 0.000 1.159 481 A CA 1.248 53.110 52.037 -0.292 0.000 0.656 481 A CB -0.408 18.611 19.000 0.032 0.000 0.800 481 A HN 0.706 nan 8.150 nan 0.000 0.453 482 Q N 0.261 119.893 119.800 -0.281 0.000 2.079 482 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 482 Q C 2.005 177.894 176.000 -0.185 0.000 0.974 482 Q CA 2.776 58.467 55.803 -0.187 0.000 0.840 482 Q CB -0.473 28.167 28.738 -0.164 0.000 0.898 482 Q HN 0.676 nan 8.270 nan 0.000 0.430 483 T N -4.341 110.049 114.554 -0.274 0.000 2.971 483 T HA 0.240 4.590 4.350 0.000 0.000 0.252 483 T C 0.184 174.726 174.700 -0.263 0.000 1.022 483 T CA 0.429 62.403 62.100 -0.209 0.000 0.980 483 T CB 0.087 68.861 68.868 -0.157 0.000 1.044 483 T HN 0.420 nan 8.240 nan 0.000 0.501 484 E N 1.377 121.282 120.200 -0.491 0.000 2.645 484 E HA -0.137 4.213 4.350 0.000 0.000 0.282 484 E C -0.476 175.797 176.600 -0.544 0.000 1.013 484 E CA 0.611 56.669 56.400 -0.569 0.000 0.842 484 E CB -1.142 28.480 29.700 -0.129 0.000 1.396 484 E HN 0.947 nan 8.360 nan 0.000 0.404 485 E N -0.647 119.128 120.200 -0.709 0.000 2.312 485 E HA 0.487 4.837 4.350 0.000 0.000 0.267 485 E C -0.721 175.591 176.600 -0.479 0.000 0.894 485 E CA -0.927 55.274 56.400 -0.332 0.000 0.773 485 E CB 1.081 30.765 29.700 -0.026 0.000 1.241 485 E HN 0.080 nan 8.360 nan 0.000 0.432 486 Y N 0.441 120.737 120.300 -0.006 0.000 2.354 486 Y HA 0.641 5.191 4.550 0.000 0.000 0.322 486 Y C 1.121 177.229 175.900 0.347 0.000 1.253 486 Y CA 0.813 58.929 58.100 0.026 0.000 1.272 486 Y CB 1.964 40.553 38.460 0.215 0.000 1.255 486 Y HN 0.916 nan 8.280 nan 0.000 0.500 487 G N 0.250 109.364 108.800 0.523 0.000 2.455 487 G HA2 -0.045 3.915 3.960 0.000 0.000 0.223 487 G HA3 -0.045 3.915 3.960 0.000 0.000 0.223 487 G C -1.843 173.418 174.900 0.601 0.000 1.226 487 G CA -0.872 44.673 45.100 0.741 0.000 0.948 487 G HN 0.455 nan 8.290 nan 0.000 0.478 488 D N 0.919 121.539 120.400 0.366 0.000 2.441 488 D HA 0.319 4.959 4.640 0.000 0.000 0.221 488 D C 1.573 178.101 176.300 0.380 0.000 1.156 488 D CA -0.578 53.592 54.000 0.284 0.000 0.896 488 D CB 1.224 42.106 40.800 0.137 0.000 1.028 488 D HN 0.242 nan 8.370 nan 0.000 0.509 489 M N 3.648 123.447 119.600 0.331 0.000 2.192 489 M HA -0.199 4.281 4.480 0.000 0.000 0.259 489 M C 1.000 177.369 176.300 0.114 0.000 1.071 489 M CA 1.463 56.875 55.300 0.186 0.000 1.082 489 M CB -0.339 32.191 32.600 -0.116 0.000 1.373 489 M HN 0.391 nan 8.290 nan 0.000 0.408 490 F N -0.089 119.943 119.950 0.137 0.000 2.098 490 F HA -0.144 4.383 4.527 0.000 0.000 0.294 490 F C 2.175 178.004 175.800 0.049 0.000 1.107 490 F CA 1.482 59.529 58.000 0.077 0.000 1.234 490 F CB -0.690 38.340 39.000 0.051 0.000 1.002 490 F HN 0.065 nan 8.300 nan 0.000 0.472 491 K N -0.715 119.803 120.400 0.196 0.000 2.147 491 K HA -0.171 4.149 4.320 0.000 0.000 0.205 491 K C 1.994 178.575 176.600 -0.031 0.000 1.049 491 K CA 1.291 57.584 56.287 0.010 0.000 0.936 491 K CB -0.644 31.777 32.500 -0.133 0.000 0.722 491 K HN 0.216 nan 8.250 nan 0.000 0.446 492 F N 0.530 120.504 119.950 0.041 0.000 2.293 492 F HA -0.048 4.479 4.527 0.000 0.000 0.300 492 F C 1.759 177.552 175.800 -0.013 0.000 1.086 492 F CA 1.460 59.454 58.000 -0.010 0.000 1.375 492 F CB -0.269 38.696 39.000 -0.059 0.000 1.045 492 F HN 0.314 nan 8.300 nan 0.000 0.516 493 G N -0.374 108.540 108.800 0.190 0.000 2.144 493 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 493 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 493 G C -0.134 174.803 174.900 0.061 0.000 0.988 493 G CA 0.063 45.231 45.100 0.113 0.000 0.659 493 G HN 0.143 nan 8.290 nan 0.000 0.522 494 V N 2.371 122.307 119.914 0.037 0.000 2.258 494 V HA 0.588 4.708 4.120 0.000 0.000 0.258 494 V C 0.687 176.711 176.094 -0.117 0.000 1.121 494 V CA 0.145 62.412 62.300 -0.054 0.000 0.942 494 V CB -0.025 31.732 31.823 -0.111 0.000 1.170 494 V HN 0.577 nan 8.190 nan 0.000 0.487 495 I N -0.058 120.465 120.570 -0.078 0.000 3.002 495 I HA 0.838 5.008 4.170 0.000 0.000 0.310 495 I C -1.010 175.074 176.117 -0.054 0.000 1.087 495 I CA -0.727 60.513 61.300 -0.101 0.000 1.017 495 I CB 2.786 40.790 38.000 0.006 0.000 1.226 495 I HN 0.123 nan 8.210 nan 0.000 0.443 496 D N 2.518 122.891 120.400 -0.046 0.000 2.964 496 D HA 0.368 5.008 4.640 0.000 0.000 0.234 496 D C -2.803 173.501 176.300 0.007 0.000 1.223 496 D CA -1.015 52.973 54.000 -0.020 0.000 0.889 496 D CB 2.894 43.673 40.800 -0.034 0.000 1.609 496 D HN 0.281 nan 8.370 nan 0.000 0.523 497 P HA 0.046 nan 4.420 nan 0.000 0.260 497 P C 0.410 177.723 177.300 0.023 0.000 1.185 497 P CA 0.053 63.169 63.100 0.025 0.000 0.763 497 P CB 0.580 32.291 31.700 0.019 0.000 0.776 498 A N 4.986 127.827 122.820 0.035 0.000 2.131 498 A HA -0.206 4.114 4.320 0.000 0.000 0.220 498 A C 2.005 179.603 177.584 0.023 0.000 1.158 498 A CA 1.254 53.310 52.037 0.032 0.000 0.665 498 A CB -0.848 18.179 19.000 0.046 0.000 0.795 498 A HN 0.489 nan 8.150 nan 0.000 0.460 499 K N -0.236 120.176 120.400 0.021 0.000 2.288 499 K HA -0.010 4.310 4.320 0.000 0.000 0.201 499 K C 1.401 178.008 176.600 0.011 0.000 1.048 499 K CA 1.285 57.581 56.287 0.016 0.000 0.956 499 K CB -0.037 32.472 32.500 0.015 0.000 0.746 499 K HN 0.339 nan 8.250 nan 0.000 0.461 500 V N 0.245 120.164 119.914 0.009 0.000 2.685 500 V HA -0.095 4.025 4.120 0.000 0.000 0.244 500 V C 1.998 178.093 176.094 0.003 0.000 1.054 500 V CA 0.648 62.951 62.300 0.005 0.000 1.076 500 V CB 0.627 32.451 31.823 0.002 0.000 0.725 500 V HN 0.010 nan 8.190 nan 0.000 0.467 501 V N 0.376 120.292 119.914 0.003 0.000 3.141 501 V HA -0.111 4.009 4.120 0.000 0.000 0.265 501 V C 2.347 178.443 176.094 0.004 0.000 1.126 501 V CA 1.833 64.133 62.300 0.000 0.000 1.141 501 V CB -0.714 31.108 31.823 -0.002 0.000 0.743 501 V HN 0.466 nan 8.190 nan 0.000 0.492 502 R N -0.441 120.064 120.500 0.008 0.000 2.123 502 R HA -0.037 4.303 4.340 0.000 0.000 0.209 502 R C 2.325 178.630 176.300 0.007 0.000 1.078 502 R CA 1.272 57.377 56.100 0.010 0.000 1.028 502 R CB -0.124 30.184 30.300 0.013 0.000 0.939 502 R HN 0.434 nan 8.270 nan 0.000 0.463 503 T N 1.101 115.659 114.554 0.007 0.000 2.777 503 T HA -0.060 4.290 4.350 0.000 0.000 0.266 503 T C 1.800 176.502 174.700 0.004 0.000 1.040 503 T CA 1.288 63.391 62.100 0.005 0.000 1.141 503 T CB -0.233 68.638 68.868 0.005 0.000 0.868 503 T HN 0.394 nan 8.240 nan 0.000 0.444 504 A N 1.589 124.410 122.820 0.002 0.000 1.865 504 A HA -0.079 4.241 4.320 0.000 0.000 0.217 504 A C 2.250 179.834 177.584 0.001 0.000 1.191 504 A CA 1.621 53.659 52.037 0.001 0.000 0.623 504 A CB -0.930 18.069 19.000 -0.001 0.000 0.826 504 A HN 0.433 nan 8.150 nan 0.000 0.444 505 L N 0.001 121.225 121.223 0.002 0.000 2.083 505 L HA -0.144 4.196 4.340 0.000 0.000 0.209 505 L C 2.141 179.014 176.870 0.004 0.000 1.083 505 L CA 2.383 57.225 54.840 0.003 0.000 0.752 505 L CB -0.560 41.502 42.059 0.005 0.000 0.899 505 L HN 0.534 nan 8.230 nan 0.000 0.433 506 E N -0.673 119.530 120.200 0.005 0.000 2.046 506 E HA -0.187 4.163 4.350 0.000 0.000 0.190 506 E C 1.781 178.384 176.600 0.004 0.000 0.982 506 E CA 1.192 57.596 56.400 0.005 0.000 0.800 506 E CB -0.199 29.504 29.700 0.006 0.000 0.756 506 E HN 0.516 nan 8.360 nan 0.000 0.449 507 D N 0.789 121.191 120.400 0.003 0.000 2.123 507 D HA -0.142 4.498 4.640 0.000 0.000 0.196 507 D C 1.860 178.162 176.300 0.003 0.000 0.992 507 D CA 1.292 55.293 54.000 0.003 0.000 0.833 507 D CB -0.221 40.580 40.800 0.002 0.000 0.954 507 D HN 0.146 nan 8.370 nan 0.000 0.455 508 A N 1.126 123.947 122.820 0.002 0.000 1.845 508 A HA -0.055 4.265 4.320 0.000 0.000 0.215 508 A C 2.322 179.908 177.584 0.004 0.000 1.195 508 A CA 2.393 54.431 52.037 0.002 0.000 0.616 508 A CB -0.949 18.052 19.000 0.002 0.000 0.832 508 A HN 0.230 nan 8.150 nan 0.000 0.443 509 A N -0.697 122.126 122.820 0.004 0.000 2.070 509 A HA -0.067 4.253 4.320 0.000 0.000 0.220 509 A C 2.383 179.970 177.584 0.005 0.000 1.159 509 A CA 2.100 54.140 52.037 0.005 0.000 0.656 509 A CB -0.795 18.208 19.000 0.005 0.000 0.800 509 A HN 0.653 nan 8.150 nan 0.000 0.453 510 S N -0.195 115.508 115.700 0.005 0.000 2.355 510 S HA -0.143 4.327 4.470 0.000 0.000 0.222 510 S C 1.996 176.599 174.600 0.005 0.000 1.031 510 S CA 2.118 60.321 58.200 0.004 0.000 0.993 510 S CB -0.684 62.518 63.200 0.004 0.000 0.859 510 S HN 0.909 nan 8.310 nan 0.000 0.453 511 V N 0.227 120.143 119.914 0.005 0.000 2.446 511 V HA 0.324 4.444 4.120 0.000 0.000 0.244 511 V C 2.707 178.805 176.094 0.007 0.000 1.039 511 V CA 1.197 63.501 62.300 0.005 0.000 1.045 511 V CB -1.724 30.101 31.823 0.005 0.000 0.681 511 V HN 0.492 nan 8.190 nan 0.000 0.459 512 A N 1.547 124.371 122.820 0.006 0.000 2.042 512 A HA -0.083 4.237 4.320 0.000 0.000 0.222 512 A C 2.298 179.887 177.584 0.009 0.000 1.167 512 A CA 2.315 54.356 52.037 0.007 0.000 0.649 512 A CB -1.412 17.592 19.000 0.006 0.000 0.809 512 A HN 0.736 nan 8.150 nan 0.000 0.457 513 G N -0.665 108.140 108.800 0.008 0.000 2.396 513 G HA2 -0.008 3.952 3.960 0.000 0.000 0.214 513 G HA3 -0.008 3.952 3.960 0.000 0.000 0.214 513 G C 1.531 176.437 174.900 0.011 0.000 1.166 513 G CA 0.756 45.862 45.100 0.009 0.000 0.793 513 G HN 0.423 nan 8.290 nan 0.000 0.533 514 L N 0.015 121.244 121.223 0.010 0.000 1.994 514 L HA -0.011 4.329 4.340 0.000 0.000 0.208 514 L C 2.936 179.814 176.870 0.014 0.000 1.071 514 L CA 0.688 55.535 54.840 0.011 0.000 0.745 514 L CB -0.521 41.544 42.059 0.009 0.000 0.892 514 L HN 0.170 nan 8.230 nan 0.000 0.431 515 L N -0.216 121.016 121.223 0.014 0.000 1.970 515 L HA -0.273 4.067 4.340 0.000 0.000 0.212 515 L C 2.552 179.433 176.870 0.019 0.000 1.071 515 L CA 1.563 56.413 54.840 0.017 0.000 0.751 515 L CB -0.489 41.580 42.059 0.016 0.000 0.889 515 L HN 0.233 nan 8.230 nan 0.000 0.432 516 I N -0.053 120.526 120.570 0.016 0.000 2.399 516 I HA -0.254 3.916 4.170 0.000 0.000 0.254 516 I C 1.689 177.817 176.117 0.019 0.000 1.146 516 I CA 1.774 63.084 61.300 0.016 0.000 1.412 516 I CB -0.385 37.623 38.000 0.013 0.000 1.076 516 I HN 0.445 nan 8.210 nan 0.000 0.432 517 T N -3.407 111.159 114.554 0.019 0.000 3.258 517 T HA 0.185 4.535 4.350 0.000 0.000 0.263 517 T C 0.378 175.094 174.700 0.026 0.000 0.983 517 T CA -0.361 61.752 62.100 0.021 0.000 0.907 517 T CB -0.244 68.635 68.868 0.018 0.000 1.096 517 T HN -0.093 nan 8.240 nan 0.000 0.556 518 T N 2.092 116.663 114.554 0.029 0.000 2.795 518 T HA 0.350 4.700 4.350 0.000 0.000 0.282 518 T C 0.552 175.279 174.700 0.046 0.000 0.980 518 T CA -0.561 61.560 62.100 0.034 0.000 1.012 518 T CB 1.648 70.535 68.868 0.031 0.000 0.936 518 T HN 0.118 nan 8.240 nan 0.000 0.457 519 E N 1.060 121.296 120.200 0.060 0.000 2.413 519 E HA 0.359 4.709 4.350 0.000 0.000 0.203 519 E C 0.244 176.915 176.600 0.119 0.000 0.957 519 E CA 0.109 56.565 56.400 0.093 0.000 0.950 519 E CB 0.977 30.742 29.700 0.109 0.000 0.957 519 E HN 0.710 nan 8.360 nan 0.000 0.497 520 A N 0.658 123.514 122.820 0.060 0.000 2.574 520 A HA 0.742 5.062 4.320 0.000 0.000 0.297 520 A C -0.971 176.577 177.584 -0.060 0.000 1.062 520 A CA -0.610 51.393 52.037 -0.056 0.000 0.686 520 A CB 1.245 20.200 19.000 -0.075 0.000 1.285 520 A HN 0.009 nan 8.150 nan 0.000 0.403 521 M N 1.684 121.236 119.600 -0.080 0.000 2.464 521 M HA 0.579 5.059 4.480 0.000 0.000 0.308 521 M C -1.228 175.109 176.300 0.063 0.000 1.127 521 M CA -0.168 55.167 55.300 0.059 0.000 0.913 521 M CB 2.198 34.960 32.600 0.270 0.000 1.689 521 M HN 0.528 nan 8.290 nan 0.000 0.445 522 I N 2.082 122.647 120.570 -0.008 0.000 2.411 522 I HA 0.664 4.834 4.170 0.000 0.000 0.284 522 I C -0.503 175.531 176.117 -0.138 0.000 1.012 522 I CA -0.447 60.832 61.300 -0.035 0.000 1.119 522 I CB 1.609 39.583 38.000 -0.043 0.000 1.261 522 I HN 0.795 nan 8.210 nan 0.000 0.448 523 A N 4.820 127.515 122.820 -0.207 0.000 2.384 523 A HA 0.698 5.018 4.320 0.000 0.000 0.312 523 A C -0.546 176.948 177.584 -0.150 0.000 1.113 523 A CA -0.599 51.226 52.037 -0.352 0.000 0.779 523 A CB 1.359 19.819 19.000 -0.899 0.000 1.307 523 A HN 0.650 nan 8.150 nan 0.000 0.436 524 E N 0.901 121.025 120.200 -0.127 0.000 2.390 524 E HA 0.221 4.572 4.350 0.000 0.000 0.261 524 E C -0.244 176.339 176.600 -0.028 0.000 1.076 524 E CA -0.064 56.302 56.400 -0.058 0.000 0.905 524 E CB 0.540 30.209 29.700 -0.051 0.000 0.984 524 E HN 0.377 nan 8.360 nan 0.000 0.427 525 K N 3.557 123.957 120.400 0.000 0.000 2.174 525 K HA 0.265 4.585 4.320 0.000 0.000 0.275 525 K C -1.867 174.740 176.600 0.011 0.000 1.015 525 K CA -1.478 54.821 56.287 0.020 0.000 0.933 525 K CB 0.534 33.049 32.500 0.026 0.000 1.025 525 K HN 0.563 nan 8.250 nan 0.000 0.463 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.108 63.100 0.013 0.000 0.800 526 P CB 0.000 31.712 31.700 0.020 0.000 0.726