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 1nff_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGMGA SHVRAMVAEG AKVVFGDILD EEGKAMAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPMKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPMT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 G N 1.776 110.569 108.800 -0.012 0.000 2.175 3 G HA2 -0.341 3.619 3.960 0.000 0.000 0.265 3 G HA3 -0.341 3.619 3.960 0.000 0.000 0.265 3 G C 0.704 175.592 174.900 -0.020 0.000 0.979 3 G CA 0.702 45.793 45.100 -0.016 0.000 0.663 3 G HN 0.910 nan 8.290 nan 0.000 0.533 4 R N -0.624 119.865 120.500 -0.018 0.000 2.285 4 R HA 0.232 4.573 4.340 0.000 0.000 0.213 4 R C 1.528 177.806 176.300 -0.037 0.000 1.068 4 R CA 0.893 56.980 56.100 -0.022 0.000 1.004 4 R CB -0.061 30.233 30.300 -0.010 0.000 0.873 4 R HN 0.500 nan 8.270 nan 0.000 0.467 5 L N 0.404 121.604 121.223 -0.037 0.000 3.202 5 L HA 0.197 4.537 4.340 0.000 0.000 0.278 5 L C -0.262 176.580 176.870 -0.047 0.000 1.268 5 L CA -0.380 54.432 54.840 -0.046 0.000 1.034 5 L CB 1.076 43.110 42.059 -0.041 0.000 1.407 5 L HN -0.068 nan 8.230 nan 0.000 0.581 6 T N 0.747 115.275 114.554 -0.044 0.000 2.905 6 T HA 0.191 4.541 4.350 0.000 0.000 0.299 6 T C 1.332 176.000 174.700 -0.053 0.000 1.024 6 T CA 1.343 63.418 62.100 -0.042 0.000 1.151 6 T CB 0.905 69.752 68.868 -0.035 0.000 0.987 6 T HN 0.686 nan 8.240 nan 0.000 0.535 7 G N 2.645 111.421 108.800 -0.041 0.000 2.184 7 G HA2 -0.239 3.722 3.960 0.000 0.000 0.264 7 G HA3 -0.239 3.722 3.960 0.000 0.000 0.264 7 G C 0.233 175.117 174.900 -0.027 0.000 0.975 7 G CA 0.008 45.086 45.100 -0.037 0.000 0.642 7 G HN 0.597 nan 8.290 nan 0.000 0.536 8 K N 0.230 120.620 120.400 -0.016 0.000 2.144 8 K HA 0.629 4.949 4.320 0.000 0.000 0.270 8 K C -0.026 176.659 176.600 0.141 0.000 1.005 8 K CA -0.443 55.903 56.287 0.098 0.000 0.932 8 K CB 2.269 34.780 32.500 0.018 0.000 1.021 8 K HN 0.134 nan 8.250 nan 0.000 0.462 9 V N 1.525 121.607 119.914 0.280 0.000 2.487 9 V HA 0.576 4.697 4.120 0.000 0.000 0.298 9 V C -0.332 175.772 176.094 0.016 0.000 1.028 9 V CA -0.930 61.382 62.300 0.020 0.000 0.860 9 V CB 1.603 33.411 31.823 -0.025 0.000 0.991 9 V HN 0.897 nan 8.190 nan 0.000 0.427 10 A N 4.357 127.180 122.820 0.005 0.000 2.384 10 A HA 0.982 5.302 4.320 0.000 0.000 0.312 10 A C -1.472 176.165 177.584 0.088 0.000 1.113 10 A CA -0.658 51.404 52.037 0.042 0.000 0.779 10 A CB 1.811 20.831 19.000 0.034 0.000 1.307 10 A HN 0.883 nan 8.150 nan 0.000 0.436 11 L N 1.666 122.953 121.223 0.106 0.000 2.376 11 L HA 0.713 5.053 4.340 0.000 0.000 0.275 11 L C -1.386 175.581 176.870 0.162 0.000 0.987 11 L CA -0.349 54.578 54.840 0.145 0.000 0.828 11 L CB 1.743 43.897 42.059 0.158 0.000 1.249 11 L HN 0.393 nan 8.230 nan 0.000 0.409 12 V N 4.127 124.149 119.914 0.180 0.000 2.409 12 V HA 0.580 4.700 4.120 0.000 0.000 0.291 12 V C 0.114 176.304 176.094 0.160 0.000 1.020 12 V CA -0.404 62.007 62.300 0.185 0.000 0.848 12 V CB 1.700 33.640 31.823 0.195 0.000 0.990 12 V HN 0.917 nan 8.190 nan 0.000 0.430 13 S N 2.955 118.741 115.700 0.143 0.000 2.586 13 S HA 0.611 5.081 4.470 0.000 0.000 0.274 13 S C 1.027 175.679 174.600 0.087 0.000 1.281 13 S CA 0.225 58.451 58.200 0.043 0.000 1.035 13 S CB 1.356 64.598 63.200 0.070 0.000 0.962 13 S HN 2.245 nan 8.310 nan 0.000 0.512 14 G N 1.361 110.191 108.800 0.049 0.000 2.273 14 G HA2 -0.150 3.810 3.960 0.000 0.000 0.280 14 G HA3 -0.150 3.810 3.960 0.000 0.000 0.280 14 G C 0.653 175.623 174.900 0.117 0.000 1.047 14 G CA 0.029 45.176 45.100 0.078 0.000 0.869 14 G HN 1.547 nan 8.290 nan 0.000 0.502 15 G N -0.955 107.966 108.800 0.202 0.000 3.141 15 G HA2 0.488 4.448 3.960 0.000 0.000 0.218 15 G HA3 0.488 4.448 3.960 0.000 0.000 0.218 15 G C 1.421 176.451 174.900 0.216 0.000 1.170 15 G CA 1.245 46.468 45.100 0.204 0.000 0.769 15 G HN 1.340 nan 8.290 nan 0.000 0.546 16 A N 0.509 123.486 122.820 0.261 0.000 2.119 16 A HA 0.399 4.720 4.320 0.000 0.000 0.216 16 A C 1.458 179.069 177.584 0.046 0.000 1.152 16 A CA 0.921 53.075 52.037 0.195 0.000 0.708 16 A CB -0.057 19.030 19.000 0.145 0.000 0.805 16 A HN 0.571 nan 8.150 nan 0.000 0.460 17 R N -4.648 115.863 120.500 0.018 0.000 2.826 17 R HA 0.516 4.856 4.340 0.000 0.000 0.269 17 R C 0.641 176.917 176.300 -0.039 0.000 1.031 17 R CA -0.315 55.774 56.100 -0.018 0.000 0.900 17 R CB -0.434 29.866 30.300 -0.001 0.000 1.318 17 R HN 1.125 nan 8.270 nan 0.000 0.447 18 G N 0.744 109.517 108.800 -0.044 0.000 2.582 18 G HA2 -0.383 3.577 3.960 0.000 0.000 0.288 18 G HA3 -0.383 3.577 3.960 0.000 0.000 0.288 18 G C 0.665 175.486 174.900 -0.132 0.000 1.247 18 G CA 0.698 45.764 45.100 -0.058 0.000 0.972 18 G HN 0.647 nan 8.290 nan 0.000 0.557 19 M N 0.734 120.235 119.600 -0.165 0.000 2.159 19 M HA -0.043 4.437 4.480 0.000 0.000 0.263 19 M C 2.877 178.751 176.300 -0.710 0.000 1.063 19 M CA 2.330 57.395 55.300 -0.391 0.000 1.110 19 M CB -0.787 31.663 32.600 -0.249 0.000 1.374 19 M HN 0.745 nan 8.290 nan 0.000 0.411 20 G N -0.054 108.550 108.800 -0.326 0.000 2.446 20 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 20 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 20 G C 1.558 176.352 174.900 -0.177 0.000 1.168 20 G CA 1.104 46.104 45.100 -0.166 0.000 0.771 20 G HN 0.558 nan 8.290 nan 0.000 0.551 21 A N 0.368 123.084 122.820 -0.173 0.000 1.933 21 A HA -0.011 4.309 4.320 0.000 0.000 0.218 21 A C 2.640 180.109 177.584 -0.192 0.000 1.175 21 A CA 2.319 54.240 52.037 -0.193 0.000 0.628 21 A CB -0.806 18.107 19.000 -0.146 0.000 0.814 21 A HN 0.435 nan 8.150 nan 0.000 0.444 22 S N -1.180 114.391 115.700 -0.216 0.000 2.368 22 S HA -0.197 4.273 4.470 0.000 0.000 0.225 22 S C 2.030 176.594 174.600 -0.059 0.000 1.030 22 S CA 1.527 59.634 58.200 -0.155 0.000 0.999 22 S CB -0.558 62.538 63.200 -0.173 0.000 0.844 22 S HN 0.721 nan 8.310 nan 0.000 0.459 23 H N 0.685 119.729 119.070 -0.043 0.000 2.357 23 H HA 0.039 4.596 4.556 0.000 0.000 0.301 23 H C 2.348 177.642 175.328 -0.057 0.000 1.082 23 H CA 1.426 57.453 56.048 -0.035 0.000 1.342 23 H CB -1.048 28.706 29.762 -0.014 0.000 1.389 23 H HN 0.282 nan 8.280 nan 0.000 0.511 24 V N 1.355 121.275 119.914 0.009 0.000 2.255 24 V HA -0.265 3.856 4.120 0.000 0.000 0.247 24 V C 2.591 178.633 176.094 -0.087 0.000 1.051 24 V CA 1.893 64.140 62.300 -0.087 0.000 1.018 24 V CB -0.391 31.240 31.823 -0.320 0.000 0.641 24 V HN 0.336 nan 8.190 nan 0.000 0.445 25 R N 0.043 120.483 120.500 -0.100 0.000 2.081 25 R HA -0.137 4.203 4.340 0.000 0.000 0.235 25 R C 2.446 178.726 176.300 -0.032 0.000 1.131 25 R CA 1.522 57.579 56.100 -0.072 0.000 0.960 25 R CB -0.654 29.602 30.300 -0.073 0.000 0.856 25 R HN 0.546 nan 8.270 nan 0.000 0.436 26 A N 0.987 123.803 122.820 -0.005 0.000 1.902 26 A HA -0.152 4.168 4.320 0.000 0.000 0.217 26 A C 2.167 179.751 177.584 0.000 0.000 1.181 26 A CA 1.372 53.415 52.037 0.011 0.000 0.623 26 A CB -0.365 18.662 19.000 0.046 0.000 0.818 26 A HN 0.191 nan 8.150 nan 0.000 0.443 27 M N -1.009 118.590 119.600 -0.002 0.000 2.200 27 M HA -0.076 4.404 4.480 0.000 0.000 0.265 27 M C 2.078 178.361 176.300 -0.029 0.000 1.066 27 M CA 0.980 56.271 55.300 -0.015 0.000 1.127 27 M CB -0.332 32.261 32.600 -0.012 0.000 1.379 27 M HN 0.238 nan 8.290 nan 0.000 0.420 28 V N 0.676 120.569 119.914 -0.034 0.000 2.407 28 V HA -0.242 3.878 4.120 0.000 0.000 0.248 28 V C 2.605 178.681 176.094 -0.030 0.000 1.055 28 V CA 1.998 64.273 62.300 -0.041 0.000 1.049 28 V CB -1.024 30.775 31.823 -0.039 0.000 0.662 28 V HN 0.514 nan 8.190 nan 0.000 0.455 29 A N -0.830 121.977 122.820 -0.023 0.000 2.070 29 A HA -0.147 4.174 4.320 0.000 0.000 0.220 29 A C 1.928 179.503 177.584 -0.015 0.000 1.159 29 A CA 1.300 53.328 52.037 -0.016 0.000 0.656 29 A CB -0.238 18.755 19.000 -0.011 0.000 0.800 29 A HN 0.504 nan 8.150 nan 0.000 0.453 30 E N -1.285 118.904 120.200 -0.018 0.000 2.444 30 E HA 0.254 4.604 4.350 0.000 0.000 0.191 30 E C 1.077 177.661 176.600 -0.026 0.000 1.041 30 E CA 0.552 56.941 56.400 -0.018 0.000 0.883 30 E CB -0.026 29.664 29.700 -0.017 0.000 1.024 30 E HN 0.736 nan 8.360 nan 0.000 0.470 31 G N 0.859 109.640 108.800 -0.031 0.000 2.175 31 G HA2 -0.271 3.690 3.960 0.000 0.000 0.244 31 G HA3 -0.271 3.690 3.960 0.000 0.000 0.244 31 G C 0.531 175.397 174.900 -0.056 0.000 0.982 31 G CA 0.112 45.190 45.100 -0.038 0.000 0.641 31 G HN 0.492 nan 8.290 nan 0.000 0.527 32 A N 0.060 122.841 122.820 -0.064 0.000 2.322 32 A HA 0.695 5.015 4.320 0.000 0.000 0.269 32 A C 0.394 177.879 177.584 -0.165 0.000 1.094 32 A CA -0.116 51.868 52.037 -0.089 0.000 0.807 32 A CB 0.612 19.576 19.000 -0.061 0.000 1.047 32 A HN 0.160 nan 8.150 nan 0.000 0.487 33 K N 0.920 121.147 120.400 -0.289 0.000 2.183 33 K HA 0.550 4.870 4.320 0.000 0.000 0.274 33 K C -1.149 175.145 176.600 -0.510 0.000 1.009 33 K CA -0.352 55.545 56.287 -0.649 0.000 0.888 33 K CB 1.592 33.356 32.500 -1.227 0.000 1.078 33 K HN 0.354 nan 8.250 nan 0.000 0.459 34 V N 2.734 122.459 119.914 -0.315 0.000 2.531 34 V HA 0.301 4.421 4.120 0.000 0.000 0.301 34 V C -0.301 175.994 176.094 0.335 0.000 1.034 34 V CA -1.090 61.226 62.300 0.028 0.000 0.865 34 V CB 2.102 33.968 31.823 0.071 0.000 0.995 34 V HN 0.388 nan 8.190 nan 0.000 0.424 35 V N 6.066 126.188 119.914 0.348 0.000 2.394 35 V HA 0.566 4.686 4.120 0.000 0.000 0.282 35 V C -0.422 175.848 176.094 0.293 0.000 1.031 35 V CA -0.378 62.115 62.300 0.322 0.000 0.881 35 V CB 1.039 32.984 31.823 0.204 0.000 0.982 35 V HN 0.780 nan 8.190 nan 0.000 0.451 36 F N 2.433 122.427 119.950 0.075 0.000 2.540 36 F HA 0.960 5.488 4.527 0.000 0.000 0.317 36 F C 0.247 176.015 175.800 -0.054 0.000 1.104 36 F CA -0.789 57.241 58.000 0.050 0.000 0.913 36 F CB 1.782 40.851 39.000 0.115 0.000 1.170 36 F HN 0.564 nan 8.300 nan 0.000 0.450 37 G N 1.491 110.231 108.800 -0.100 0.000 2.453 37 G HA2 0.580 4.541 3.960 0.000 0.000 0.323 37 G HA3 0.580 4.541 3.960 0.000 0.000 0.323 37 G C -2.111 172.701 174.900 -0.147 0.000 1.198 37 G CA -0.441 44.443 45.100 -0.360 0.000 0.959 37 G HN 0.822 nan 8.290 nan 0.000 0.482 38 D N -0.635 119.649 120.400 -0.194 0.000 2.865 38 D HA 0.126 4.766 4.640 0.000 0.000 0.343 38 D C 0.581 176.767 176.300 -0.190 0.000 1.372 38 D CA -0.384 53.591 54.000 -0.041 0.000 0.862 38 D CB 1.533 42.467 40.800 0.222 0.000 1.425 38 D HN 0.405 nan 8.370 nan 0.000 0.501 39 I N -0.991 119.513 120.570 -0.111 0.000 4.082 39 I HA 0.345 4.516 4.170 0.000 0.000 0.337 39 I C 0.185 176.328 176.117 0.043 0.000 1.352 39 I CA -0.127 61.083 61.300 -0.149 0.000 1.097 39 I CB 0.389 38.334 38.000 -0.092 0.000 1.048 39 I HN -0.019 nan 8.210 nan 0.000 0.393 40 L N 2.889 124.154 121.223 0.071 0.000 2.512 40 L HA 0.295 4.635 4.340 0.000 0.000 0.247 40 L C 0.478 177.352 176.870 0.006 0.000 1.204 40 L CA -0.313 54.555 54.840 0.046 0.000 1.153 40 L CB 0.066 42.139 42.059 0.023 0.000 1.415 40 L HN 0.091 nan 8.230 nan 0.000 0.406 41 D N 0.970 121.423 120.400 0.088 0.000 2.149 41 D HA -0.188 4.452 4.640 0.000 0.000 0.198 41 D C 1.626 177.830 176.300 -0.161 0.000 0.990 41 D CA 1.363 55.384 54.000 0.034 0.000 0.839 41 D CB 0.328 41.270 40.800 0.238 0.000 0.948 41 D HN 0.480 nan 8.370 nan 0.000 0.460 42 E N 1.313 121.469 120.200 -0.074 0.000 2.023 42 E HA -0.169 4.182 4.350 0.000 0.000 0.196 42 E C 2.075 178.602 176.600 -0.122 0.000 1.003 42 E CA 1.054 57.409 56.400 -0.074 0.000 0.809 42 E CB -0.363 29.317 29.700 -0.033 0.000 0.755 42 E HN 0.405 nan 8.360 nan 0.000 0.449 43 E N 0.007 120.135 120.200 -0.119 0.000 2.106 43 E HA -0.087 4.263 4.350 0.000 0.000 0.192 43 E C 2.177 178.665 176.600 -0.186 0.000 0.984 43 E CA 0.901 57.236 56.400 -0.109 0.000 0.806 43 E CB -0.305 29.359 29.700 -0.060 0.000 0.750 43 E HN 0.376 nan 8.360 nan 0.000 0.458 44 G N 1.606 110.138 108.800 -0.446 0.000 2.421 44 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 44 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 44 G C 1.413 175.902 174.900 -0.685 0.000 1.171 44 G CA 0.721 45.264 45.100 -0.929 0.000 0.775 44 G HN 0.120 nan 8.290 nan 0.000 0.543 45 K N 0.631 120.685 120.400 -0.577 0.000 2.148 45 K HA 0.093 4.413 4.320 0.000 0.000 0.204 45 K C 2.929 179.498 176.600 -0.051 0.000 1.050 45 K CA 0.780 56.957 56.287 -0.183 0.000 0.942 45 K CB -0.177 32.268 32.500 -0.092 0.000 0.724 45 K HN 0.276 nan 8.250 nan 0.000 0.446 46 A N 2.384 125.162 122.820 -0.069 0.000 1.851 46 A HA -0.223 4.098 4.320 0.000 0.000 0.216 46 A C 2.260 179.857 177.584 0.023 0.000 1.195 46 A CA 2.097 54.123 52.037 -0.019 0.000 0.622 46 A CB -0.677 18.303 19.000 -0.033 0.000 0.831 46 A HN 0.448 nan 8.150 nan 0.000 0.444 47 M N -1.374 118.251 119.600 0.042 0.000 2.296 47 M HA 0.148 4.628 4.480 0.000 0.000 0.265 47 M C 2.006 178.397 176.300 0.151 0.000 1.064 47 M CA 1.580 56.912 55.300 0.054 0.000 1.109 47 M CB -0.443 32.143 32.600 -0.023 0.000 1.396 47 M HN 0.239 nan 8.290 nan 0.000 0.430 48 A N 1.091 124.094 122.820 0.305 0.000 1.969 48 A HA 0.178 4.499 4.320 0.000 0.000 0.218 48 A C 2.462 180.158 177.584 0.187 0.000 1.169 48 A CA 1.636 53.895 52.037 0.370 0.000 0.635 48 A CB -0.869 18.327 19.000 0.327 0.000 0.810 48 A HN 0.678 nan 8.150 nan 0.000 0.445 49 A N 0.796 123.685 122.820 0.115 0.000 1.969 49 A HA -0.125 4.195 4.320 0.000 0.000 0.218 49 A C 1.877 179.499 177.584 0.063 0.000 1.169 49 A CA 1.525 53.606 52.037 0.074 0.000 0.635 49 A CB -0.489 18.538 19.000 0.045 0.000 0.810 49 A HN 0.776 nan 8.150 nan 0.000 0.445 50 E N -0.588 119.646 120.200 0.056 0.000 2.478 50 E HA 0.145 4.495 4.350 0.000 0.000 0.194 50 E C 0.835 177.460 176.600 0.041 0.000 1.045 50 E CA 0.357 56.779 56.400 0.037 0.000 0.868 50 E CB -0.111 29.599 29.700 0.017 0.000 0.885 50 E HN 0.545 nan 8.360 nan 0.000 0.505 51 L N 0.216 121.480 121.223 0.069 0.000 3.184 51 L HA 0.431 4.771 4.340 0.000 0.000 0.283 51 L C 1.891 178.833 176.870 0.121 0.000 1.218 51 L CA 0.040 54.924 54.840 0.073 0.000 1.028 51 L CB 0.563 42.653 42.059 0.051 0.000 1.400 51 L HN 0.137 nan 8.230 nan 0.000 0.591 52 A N 0.643 123.535 122.820 0.120 0.000 1.954 52 A HA -0.325 3.995 4.320 0.000 0.000 0.222 52 A C 1.925 179.596 177.584 0.144 0.000 1.199 52 A CA 2.647 54.763 52.037 0.133 0.000 0.657 52 A CB -0.397 18.658 19.000 0.093 0.000 0.823 52 A HN 0.427 nan 8.150 nan 0.000 0.463 53 D N -1.518 118.950 120.400 0.113 0.000 2.348 53 D HA 0.208 4.848 4.640 0.000 0.000 0.216 53 D C 1.376 177.757 176.300 0.136 0.000 0.970 53 D CA 1.129 55.198 54.000 0.115 0.000 0.889 53 D CB 0.005 40.849 40.800 0.074 0.000 0.912 53 D HN 0.402 nan 8.370 nan 0.000 0.524 54 A N -1.124 121.771 122.820 0.125 0.000 2.498 54 A HA 0.689 5.009 4.320 0.000 0.000 0.238 54 A C 0.581 178.214 177.584 0.081 0.000 1.225 54 A CA 0.385 52.455 52.037 0.055 0.000 0.978 54 A CB 0.696 19.693 19.000 -0.004 0.000 1.142 54 A HN 0.161 nan 8.150 nan 0.000 0.552 55 A N 0.103 123.078 122.820 0.259 0.000 2.539 55 A HA 0.817 5.137 4.320 0.000 0.000 0.296 55 A C -1.010 176.873 177.584 0.498 0.000 1.073 55 A CA -0.668 51.612 52.037 0.405 0.000 0.700 55 A CB 1.279 20.491 19.000 0.353 0.000 1.296 55 A HN 0.103 nan 8.150 nan 0.000 0.405 56 R N 0.449 121.245 120.500 0.494 0.000 2.628 56 R HA 0.360 4.701 4.340 0.000 0.000 0.288 56 R C -1.900 174.316 176.300 -0.139 0.000 0.980 56 R CA -0.443 55.771 56.100 0.190 0.000 0.891 56 R CB 1.823 32.149 30.300 0.044 0.000 1.188 56 R HN 0.784 nan 8.270 nan 0.000 0.450 57 Y N 2.561 122.586 120.300 -0.459 0.000 2.334 57 Y HA 0.472 5.023 4.550 0.000 0.000 0.328 57 Y C -0.342 175.299 175.900 -0.433 0.000 1.130 57 Y CA -0.571 57.003 58.100 -0.876 0.000 1.163 57 Y CB 1.182 39.210 38.460 -0.721 0.000 1.207 57 Y HN 0.337 nan 8.280 nan 0.000 0.471 58 V N 3.537 122.663 119.914 -1.314 0.000 2.925 58 V HA 0.380 4.500 4.120 0.000 0.000 0.311 58 V C -0.903 174.534 176.094 -1.094 0.000 1.104 58 V CA -0.970 60.803 62.300 -0.879 0.000 0.954 58 V CB 1.637 33.171 31.823 -0.481 0.000 1.022 58 V HN 0.935 nan 8.190 nan 0.000 0.427 59 H N 4.351 123.031 119.070 -0.650 0.000 2.819 59 H HA 0.601 5.157 4.556 0.001 0.000 0.303 59 H C -1.457 173.662 175.328 -0.349 0.000 1.058 59 H CA -0.109 55.695 56.048 -0.406 0.000 1.471 59 H CB 1.558 31.214 29.762 -0.177 0.000 1.480 59 H HN 0.743 nan 8.280 nan 0.000 0.517 60 L N 6.892 127.735 121.223 -0.634 0.000 2.491 60 L HA 0.238 4.578 4.340 0.000 0.000 0.267 60 L C -1.301 175.268 176.870 -0.501 0.000 0.971 60 L CA -0.604 53.926 54.840 -0.517 0.000 0.857 60 L CB 1.600 43.299 42.059 -0.600 0.000 1.226 60 L HN 0.559 nan 8.230 nan 0.000 0.408 61 D N 3.675 123.869 120.400 -0.344 0.000 2.396 61 D HA 0.139 4.779 4.640 0.000 0.000 0.225 61 D C 1.300 177.468 176.300 -0.220 0.000 1.121 61 D CA -0.110 53.764 54.000 -0.209 0.000 0.853 61 D CB 1.666 42.435 40.800 -0.052 0.000 1.043 61 D HN 0.483 nan 8.370 nan 0.000 0.500 62 V N 2.270 122.057 119.914 -0.211 0.000 2.982 62 V HA -0.167 3.953 4.120 0.000 0.000 0.265 62 V C 1.700 177.964 176.094 0.284 0.000 1.122 62 V CA 2.051 64.333 62.300 -0.029 0.000 1.143 62 V CB -1.606 30.340 31.823 0.204 0.000 0.726 62 V HN 0.657 nan 8.190 nan 0.000 0.507 63 T N -2.498 112.138 114.554 0.137 0.000 3.113 63 T HA 0.114 4.464 4.350 0.000 0.000 0.256 63 T C 0.789 175.579 174.700 0.151 0.000 1.131 63 T CA 0.257 62.447 62.100 0.151 0.000 1.074 63 T CB -0.334 68.590 68.868 0.093 0.000 0.944 63 T HN 0.685 nan 8.240 nan 0.000 0.516 64 Q N 1.912 121.798 119.800 0.143 0.000 2.368 64 Q HA 0.272 4.612 4.340 0.000 0.000 0.263 64 Q C -1.929 174.194 176.000 0.206 0.000 1.009 64 Q CA -2.581 53.299 55.803 0.128 0.000 0.818 64 Q CB 2.282 31.059 28.738 0.065 0.000 1.239 64 Q HN 0.137 nan 8.270 nan 0.000 0.464 65 P HA -0.255 nan 4.420 nan 0.000 0.216 65 P C 0.908 178.303 177.300 0.158 0.000 1.150 65 P CA 1.434 64.649 63.100 0.192 0.000 0.843 65 P CB 0.344 32.092 31.700 0.080 0.000 0.787 66 A N 0.273 123.151 122.820 0.096 0.000 1.933 66 A HA -0.222 4.098 4.320 0.000 0.000 0.218 66 A C 2.384 180.001 177.584 0.055 0.000 1.175 66 A CA 1.600 53.673 52.037 0.061 0.000 0.628 66 A CB -1.337 17.684 19.000 0.035 0.000 0.814 66 A HN 0.224 nan 8.150 nan 0.000 0.444 67 Q N -1.995 117.830 119.800 0.042 0.000 2.172 67 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 67 Q C 1.914 177.891 176.000 -0.039 0.000 0.964 67 Q CA 1.313 57.099 55.803 -0.029 0.000 0.855 67 Q CB -0.196 28.492 28.738 -0.082 0.000 0.918 67 Q HN 0.878 nan 8.270 nan 0.000 0.444 68 W N 1.468 122.745 121.300 -0.040 0.000 2.358 68 W HA -0.158 4.502 4.660 0.000 0.000 0.303 68 W C 2.401 178.887 176.519 -0.054 0.000 1.208 68 W CA 1.046 58.360 57.345 -0.051 0.000 1.274 68 W CB 0.075 29.501 29.460 -0.056 0.000 1.138 68 W HN 0.062 nan 8.180 nan 0.000 0.515 69 K N 0.375 120.896 120.400 0.201 0.000 2.063 69 K HA -0.211 4.110 4.320 0.000 0.000 0.208 69 K C 2.107 178.737 176.600 0.050 0.000 1.048 69 K CA 1.682 58.026 56.287 0.095 0.000 0.928 69 K CB -0.393 32.139 32.500 0.053 0.000 0.713 69 K HN 0.094 nan 8.250 nan 0.000 0.442 70 A N 0.988 123.822 122.820 0.023 0.000 1.902 70 A HA -0.102 4.219 4.320 0.000 0.000 0.217 70 A C 2.321 179.883 177.584 -0.037 0.000 1.181 70 A CA 1.854 53.879 52.037 -0.020 0.000 0.623 70 A CB -0.786 18.189 19.000 -0.041 0.000 0.818 70 A HN 0.493 nan 8.150 nan 0.000 0.443 71 A N -0.586 122.210 122.820 -0.040 0.000 1.902 71 A HA -0.007 4.314 4.320 0.000 0.000 0.217 71 A C 2.232 179.821 177.584 0.008 0.000 1.181 71 A CA 1.824 53.825 52.037 -0.061 0.000 0.623 71 A CB -0.921 18.010 19.000 -0.115 0.000 0.818 71 A HN 0.392 nan 8.150 nan 0.000 0.443 72 V N 0.653 120.605 119.914 0.065 0.000 2.358 72 V HA -0.222 3.898 4.120 0.000 0.000 0.246 72 V C 2.090 178.193 176.094 0.015 0.000 1.047 72 V CA 2.233 64.568 62.300 0.058 0.000 1.035 72 V CB -0.795 31.067 31.823 0.066 0.000 0.658 72 V HN 0.493 nan 8.190 nan 0.000 0.452 73 D N -0.190 120.210 120.400 0.001 0.000 2.178 73 D HA -0.126 4.514 4.640 0.000 0.000 0.201 73 D C 2.258 178.535 176.300 -0.039 0.000 0.980 73 D CA 1.655 55.644 54.000 -0.019 0.000 0.842 73 D CB -0.306 40.481 40.800 -0.022 0.000 0.948 73 D HN 0.389 nan 8.370 nan 0.000 0.472 74 T N 0.575 115.098 114.554 -0.052 0.000 2.746 74 T HA -0.097 4.254 4.350 0.000 0.000 0.267 74 T C 2.019 176.664 174.700 -0.092 0.000 1.039 74 T CA 1.415 63.459 62.100 -0.093 0.000 1.142 74 T CB -0.190 68.610 68.868 -0.113 0.000 0.866 74 T HN 0.194 nan 8.240 nan 0.000 0.444 75 A N 0.927 123.742 122.820 -0.009 0.000 1.877 75 A HA -0.041 4.279 4.320 0.000 0.000 0.216 75 A C 2.576 180.196 177.584 0.060 0.000 1.186 75 A CA 1.367 53.458 52.037 0.091 0.000 0.620 75 A CB -0.977 18.093 19.000 0.116 0.000 0.822 75 A HN 0.352 nan 8.150 nan 0.000 0.443 76 V N 0.510 120.429 119.914 0.008 0.000 2.307 76 V HA -0.223 3.898 4.120 0.000 0.000 0.245 76 V C 2.999 179.087 176.094 -0.010 0.000 1.045 76 V CA 2.471 64.770 62.300 -0.002 0.000 1.024 76 V CB -1.362 30.452 31.823 -0.015 0.000 0.651 76 V HN 0.841 nan 8.190 nan 0.000 0.449 77 T N -1.681 112.849 114.554 -0.041 0.000 2.942 77 T HA 0.069 4.420 4.350 0.000 0.000 0.265 77 T C 1.792 176.433 174.700 -0.098 0.000 1.062 77 T CA 1.212 63.279 62.100 -0.056 0.000 1.139 77 T CB -0.106 68.725 68.868 -0.061 0.000 0.883 77 T HN 0.417 nan 8.240 nan 0.000 0.468 78 A N 0.180 122.890 122.820 -0.185 0.000 1.943 78 A HA 0.446 4.766 4.320 0.000 0.000 0.213 78 A C 1.736 179.099 177.584 -0.368 0.000 1.181 78 A CA 0.351 52.170 52.037 -0.364 0.000 0.653 78 A CB -0.499 18.127 19.000 -0.624 0.000 0.833 78 A HN 0.557 nan 8.150 nan 0.000 0.451 79 F N -1.953 117.997 119.950 0.001 0.000 2.724 79 F HA 0.367 4.895 4.527 0.000 0.000 0.306 79 F C 1.852 177.659 175.800 0.012 0.000 1.100 79 F CA 0.498 58.505 58.000 0.011 0.000 1.255 79 F CB 0.996 40.005 39.000 0.015 0.000 1.072 79 F HN 0.396 nan 8.300 nan 0.000 0.589 80 G N 0.532 109.421 108.800 0.148 0.000 2.238 80 G HA2 0.023 3.984 3.960 0.000 0.000 0.217 80 G HA3 0.023 3.984 3.960 0.000 0.000 0.217 80 G C 0.370 175.306 174.900 0.060 0.000 0.996 80 G CA -0.343 44.814 45.100 0.096 0.000 0.632 80 G HN 0.832 nan 8.290 nan 0.000 0.503 81 G N -1.346 107.469 108.800 0.025 0.000 2.427 81 G HA2 0.656 4.616 3.960 0.000 0.000 0.306 81 G HA3 0.656 4.616 3.960 0.000 0.000 0.306 81 G C -2.274 172.473 174.900 -0.255 0.000 1.280 81 G CA 0.089 45.115 45.100 -0.123 0.000 0.837 81 G HN 1.439 nan 8.290 nan 0.000 0.482 82 L N 0.151 121.076 121.223 -0.496 0.000 2.596 82 L HA 0.647 4.987 4.340 0.000 0.000 0.265 82 L C -0.121 176.464 176.870 -0.475 0.000 0.962 82 L CA -0.634 53.980 54.840 -0.378 0.000 0.891 82 L CB 1.465 43.448 42.059 -0.128 0.000 1.248 82 L HN 0.725 nan 8.230 nan 0.000 0.410 83 H N 3.696 122.774 119.070 0.013 0.000 3.058 83 H HA 0.469 5.025 4.556 0.000 0.000 0.258 83 H C -0.408 174.911 175.328 -0.016 0.000 1.015 83 H CA 0.268 56.312 56.048 -0.007 0.000 1.210 83 H CB 1.266 31.018 29.762 -0.017 0.000 1.481 83 H HN 0.250 nan 8.280 nan 0.000 0.492 84 V N 2.308 122.263 119.914 0.068 0.000 2.709 84 V HA 0.270 4.390 4.120 0.000 0.000 0.308 84 V C -0.978 175.135 176.094 0.033 0.000 1.062 84 V CA -0.905 61.417 62.300 0.035 0.000 0.901 84 V CB 2.966 34.804 31.823 0.025 0.000 1.003 84 V HN 0.023 nan 8.190 nan 0.000 0.425 85 L N 5.646 126.884 121.223 0.024 0.000 2.381 85 L HA 0.782 5.122 4.340 0.000 0.000 0.274 85 L C -0.890 176.008 176.870 0.046 0.000 0.988 85 L CA -0.171 54.701 54.840 0.053 0.000 0.824 85 L CB 2.039 44.115 42.059 0.030 0.000 1.263 85 L HN 0.430 nan 8.230 nan 0.000 0.410 86 V N 5.062 125.027 119.914 0.086 0.000 2.304 86 V HA 0.405 4.526 4.120 0.000 0.000 0.278 86 V C 0.037 176.212 176.094 0.135 0.000 1.018 86 V CA -0.645 61.696 62.300 0.070 0.000 0.814 86 V CB 0.905 32.764 31.823 0.060 0.000 1.021 86 V HN 0.708 nan 8.190 nan 0.000 0.440 87 N N 4.536 123.303 118.700 0.112 0.000 2.671 87 N HA 0.051 4.791 4.740 0.000 0.000 0.274 87 N C 1.046 176.636 175.510 0.135 0.000 1.188 87 N CA 0.189 53.335 53.050 0.160 0.000 1.065 87 N CB 0.251 38.793 38.487 0.092 0.000 1.415 87 N HN 0.704 nan 8.380 nan 0.000 0.511 88 N N 0.878 119.675 118.700 0.163 0.000 2.415 88 N HA -0.006 4.734 4.740 0.000 0.000 0.174 88 N C 0.137 175.727 175.510 0.132 0.000 1.048 88 N CA -0.112 53.029 53.050 0.152 0.000 0.895 88 N CB 0.397 39.008 38.487 0.205 0.000 1.036 88 N HN 0.271 nan 8.380 nan 0.000 0.449 89 A N 0.529 123.428 122.820 0.133 0.000 2.567 89 A HA 0.465 4.785 4.320 0.000 0.000 0.240 89 A C 0.543 178.195 177.584 0.113 0.000 1.053 89 A CA 0.784 52.885 52.037 0.106 0.000 0.755 89 A CB -0.299 18.752 19.000 0.085 0.000 0.978 89 A HN 0.448 nan 8.150 nan 0.000 0.507 90 G N 0.613 109.479 108.800 0.110 0.000 2.547 90 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 90 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 90 G C -0.846 174.143 174.900 0.148 0.000 1.471 90 G CA -0.119 45.060 45.100 0.131 0.000 0.798 90 G HN 1.567 nan 8.290 nan 0.000 0.504 91 I N -1.921 118.757 120.570 0.180 0.000 3.042 91 I HA 0.940 5.110 4.170 0.000 0.000 0.310 91 I C -1.583 174.683 176.117 0.248 0.000 1.117 91 I CA -1.545 59.860 61.300 0.174 0.000 1.003 91 I CB 2.474 40.551 38.000 0.129 0.000 1.228 91 I HN 0.583 nan 8.210 nan 0.000 0.443 92 L N 3.938 125.257 121.223 0.160 0.000 2.406 92 L HA 0.633 4.973 4.340 0.000 0.000 0.272 92 L C -1.557 175.365 176.870 0.087 0.000 0.980 92 L CA -0.019 54.865 54.840 0.073 0.000 0.831 92 L CB 1.468 43.472 42.059 -0.092 0.000 1.253 92 L HN 0.937 nan 8.230 nan 0.000 0.406 93 N N 4.878 123.659 118.700 0.136 0.000 2.321 93 N HA 0.786 5.526 4.740 0.000 0.000 0.290 93 N C -0.917 174.696 175.510 0.171 0.000 1.212 93 N CA -0.725 52.424 53.050 0.165 0.000 0.767 93 N CB 1.718 40.353 38.487 0.248 0.000 1.494 93 N HN 0.683 nan 8.380 nan 0.000 0.479 94 I N -4.459 116.199 120.570 0.146 0.000 3.343 94 I HA 1.020 5.191 4.170 0.000 0.000 0.315 94 I C -0.237 175.942 176.117 0.104 0.000 1.153 94 I CA -1.264 60.060 61.300 0.041 0.000 0.952 94 I CB 2.146 40.157 38.000 0.018 0.000 1.287 94 I HN 0.819 nan 8.210 nan 0.000 0.472 95 G N 0.856 109.644 108.800 -0.020 0.000 2.343 95 G HA2 0.371 4.331 3.960 0.000 0.000 0.298 95 G HA3 0.371 4.331 3.960 0.000 0.000 0.298 95 G C -0.739 174.193 174.900 0.053 0.000 1.644 95 G CA -0.287 44.873 45.100 0.100 0.000 0.958 95 G HN 1.044 nan 8.290 nan 0.000 0.702 96 T N -0.441 114.184 114.554 0.119 0.000 2.766 96 T HA 0.460 4.810 4.350 0.000 0.000 0.295 96 T C 1.955 176.777 174.700 0.204 0.000 1.024 96 T CA -0.026 62.171 62.100 0.161 0.000 1.018 96 T CB 0.879 69.812 68.868 0.109 0.000 1.002 96 T HN 0.554 nan 8.240 nan 0.000 0.532 97 I N 0.466 121.126 120.570 0.151 0.000 2.248 97 I HA -0.198 3.972 4.170 0.000 0.000 0.248 97 I C 2.605 178.760 176.117 0.063 0.000 1.107 97 I CA 1.612 62.930 61.300 0.030 0.000 1.373 97 I CB -0.490 37.447 38.000 -0.105 0.000 1.055 97 I HN 0.716 nan 8.210 nan 0.000 0.418 98 E N 0.867 121.105 120.200 0.064 0.000 2.046 98 E HA -0.222 4.128 4.350 0.000 0.000 0.190 98 E C 1.663 178.308 176.600 0.075 0.000 0.982 98 E CA 1.630 58.061 56.400 0.051 0.000 0.800 98 E CB -0.167 29.555 29.700 0.036 0.000 0.756 98 E HN 0.727 nan 8.360 nan 0.000 0.449 99 D N -1.223 119.242 120.400 0.107 0.000 2.305 99 D HA -0.153 4.488 4.640 0.000 0.000 0.206 99 D C 0.133 176.536 176.300 0.172 0.000 0.974 99 D CA -0.115 53.952 54.000 0.112 0.000 0.871 99 D CB -0.270 40.587 40.800 0.095 0.000 0.947 99 D HN 0.057 nan 8.370 nan 0.000 0.516 100 Y N 2.007 122.349 120.300 0.070 0.000 2.745 100 Y HA 0.288 4.838 4.550 0.001 0.000 0.335 100 Y C 0.285 176.232 175.900 0.079 0.000 1.212 100 Y CA -1.136 57.024 58.100 0.099 0.000 1.535 100 Y CB -0.165 38.392 38.460 0.163 0.000 1.220 100 Y HN 0.153 nan 8.280 nan 0.000 0.531 101 A N 6.695 129.406 122.820 -0.181 0.000 2.371 101 A HA 0.255 4.575 4.320 0.000 0.000 0.257 101 A C 0.935 178.364 177.584 -0.258 0.000 1.089 101 A CA -0.516 51.420 52.037 -0.169 0.000 0.794 101 A CB 0.298 19.230 19.000 -0.114 0.000 1.029 101 A HN 1.026 nan 8.150 nan 0.000 0.488 102 L N 1.607 122.763 121.223 -0.111 0.000 2.275 102 L HA -0.146 4.195 4.340 0.000 0.000 0.215 102 L C 2.723 179.607 176.870 0.025 0.000 1.119 102 L CA 1.731 56.550 54.840 -0.036 0.000 0.790 102 L CB -0.723 41.322 42.059 -0.024 0.000 0.919 102 L HN 1.014 nan 8.230 nan 0.000 0.443 103 T N -3.425 111.112 114.554 -0.029 0.000 2.821 103 T HA -0.152 4.199 4.350 0.000 0.000 0.267 103 T C 1.562 176.246 174.700 -0.027 0.000 1.046 103 T CA 0.958 63.054 62.100 -0.006 0.000 1.139 103 T CB -0.188 68.671 68.868 -0.015 0.000 0.871 103 T HN 0.392 nan 8.240 nan 0.000 0.454 104 E N 0.060 120.181 120.200 -0.132 0.000 2.072 104 E HA -0.076 4.275 4.350 0.000 0.000 0.191 104 E C 1.927 178.476 176.600 -0.084 0.000 0.985 104 E CA 0.918 57.218 56.400 -0.167 0.000 0.801 104 E CB -0.265 29.204 29.700 -0.384 0.000 0.750 104 E HN 0.654 nan 8.360 nan 0.000 0.452 105 W N 2.106 123.190 121.300 -0.360 0.000 2.355 105 W HA -0.221 4.439 4.660 0.000 0.000 0.309 105 W C 1.658 178.210 176.519 0.054 0.000 1.206 105 W CA 1.329 58.666 57.345 -0.012 0.000 1.284 105 W CB -0.066 29.418 29.460 0.040 0.000 1.145 105 W HN 0.053 nan 8.180 nan 0.000 0.502 106 Q N 0.560 120.455 119.800 0.160 0.000 2.124 106 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 106 Q C 2.104 178.095 176.000 -0.015 0.000 0.977 106 Q CA 1.797 57.631 55.803 0.052 0.000 0.850 106 Q CB -0.790 28.021 28.738 0.123 0.000 0.901 106 Q HN 0.241 nan 8.270 nan 0.000 0.429 107 R N 1.139 121.646 120.500 0.012 0.000 2.081 107 R HA -0.046 4.294 4.340 0.000 0.000 0.235 107 R C 2.030 178.337 176.300 0.012 0.000 1.131 107 R CA 1.149 57.260 56.100 0.019 0.000 0.960 107 R CB -0.812 29.506 30.300 0.030 0.000 0.856 107 R HN 0.332 nan 8.270 nan 0.000 0.436 108 I N -0.323 120.252 120.570 0.007 0.000 2.439 108 I HA -0.176 3.994 4.170 0.000 0.000 0.251 108 I C 1.254 177.327 176.117 -0.074 0.000 1.139 108 I CA 0.744 62.053 61.300 0.016 0.000 1.438 108 I CB 0.065 38.124 38.000 0.097 0.000 1.085 108 I HN 0.195 nan 8.210 nan 0.000 0.427 109 L N 0.637 121.747 121.223 -0.189 0.000 2.056 109 L HA -0.235 4.105 4.340 0.000 0.000 0.207 109 L C 2.008 178.835 176.870 -0.073 0.000 1.078 109 L CA 1.752 56.466 54.840 -0.211 0.000 0.749 109 L CB -0.860 41.013 42.059 -0.310 0.000 0.901 109 L HN 0.229 nan 8.230 nan 0.000 0.433 110 D N -1.044 119.337 120.400 -0.031 0.000 2.104 110 D HA -0.150 4.490 4.640 0.000 0.000 0.194 110 D C 2.307 178.640 176.300 0.055 0.000 0.994 110 D CA 1.472 55.487 54.000 0.025 0.000 0.830 110 D CB -0.232 40.590 40.800 0.036 0.000 0.959 110 D HN 0.143 nan 8.370 nan 0.000 0.452 111 V N 1.064 121.008 119.914 0.051 0.000 2.273 111 V HA -0.138 3.982 4.120 0.000 0.000 0.242 111 V C 1.855 177.998 176.094 0.081 0.000 1.035 111 V CA 1.409 63.756 62.300 0.078 0.000 1.013 111 V CB -0.498 31.369 31.823 0.074 0.000 0.652 111 V HN 0.052 nan 8.190 nan 0.000 0.452 112 N N -0.209 118.521 118.700 0.049 0.000 2.331 112 N HA -0.054 4.687 4.740 0.000 0.000 0.180 112 N C 1.317 176.832 175.510 0.008 0.000 1.019 112 N CA 0.976 54.042 53.050 0.027 0.000 0.881 112 N CB -0.048 38.432 38.487 -0.011 0.000 0.972 112 N HN 0.386 nan 8.380 nan 0.000 0.435 113 L N -0.578 120.645 121.223 0.000 0.000 2.488 113 L HA 0.225 4.566 4.340 0.000 0.000 0.186 113 L C 1.798 178.700 176.870 0.053 0.000 1.124 113 L CA 1.400 56.240 54.840 -0.000 0.000 0.838 113 L CB -0.992 41.037 42.059 -0.049 0.000 1.107 113 L HN -0.080 nan 8.230 nan 0.000 0.494 114 T N 0.088 114.679 114.554 0.060 0.000 2.720 114 T HA -0.107 4.244 4.350 0.000 0.000 0.268 114 T C 1.661 176.455 174.700 0.157 0.000 1.037 114 T CA 1.386 63.560 62.100 0.125 0.000 1.144 114 T CB -0.925 68.005 68.868 0.103 0.000 0.864 114 T HN 0.575 nan 8.240 nan 0.000 0.444 115 G N 0.933 109.828 108.800 0.158 0.000 2.442 115 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 115 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 115 G C 1.682 176.699 174.900 0.195 0.000 1.141 115 G CA 0.944 46.197 45.100 0.254 0.000 0.763 115 G HN 0.451 nan 8.290 nan 0.000 0.554 116 V N 0.153 120.138 119.914 0.119 0.000 2.358 116 V HA -0.075 4.045 4.120 0.000 0.000 0.246 116 V C 2.299 178.364 176.094 -0.047 0.000 1.047 116 V CA 1.617 63.941 62.300 0.040 0.000 1.035 116 V CB -0.576 31.278 31.823 0.052 0.000 0.658 116 V HN 0.365 nan 8.190 nan 0.000 0.452 117 F N 0.582 120.452 119.950 -0.133 0.000 2.134 117 F HA -0.140 4.387 4.527 0.001 0.000 0.299 117 F C 2.027 177.665 175.800 -0.270 0.000 1.097 117 F CA 1.496 59.400 58.000 -0.160 0.000 1.264 117 F CB -0.376 38.566 39.000 -0.096 0.000 1.001 117 F HN 0.024 nan 8.300 nan 0.000 0.479 118 L N -0.341 120.647 121.223 -0.393 0.000 2.131 118 L HA -0.144 4.196 4.340 0.000 0.000 0.210 118 L C 2.731 178.866 176.870 -1.225 0.000 1.092 118 L CA 1.258 55.701 54.840 -0.662 0.000 0.759 118 L CB -1.595 40.274 42.059 -0.317 0.000 0.903 118 L HN 0.337 nan 8.230 nan 0.000 0.435 119 G N 0.315 108.166 108.800 -1.582 0.000 2.402 119 G HA2 -0.181 3.780 3.960 0.000 0.000 0.216 119 G HA3 -0.181 3.780 3.960 0.000 0.000 0.216 119 G C 1.597 175.932 174.900 -0.941 0.000 1.162 119 G CA 0.456 44.266 45.100 -2.150 0.000 0.777 119 G HN 0.251 nan 8.290 nan 0.000 0.539 120 I N 0.241 120.440 120.570 -0.619 0.000 2.179 120 I HA -0.175 3.996 4.170 0.000 0.000 0.242 120 I C 3.047 178.922 176.117 -0.403 0.000 1.088 120 I CA 1.020 62.090 61.300 -0.383 0.000 1.357 120 I CB -0.233 37.623 38.000 -0.239 0.000 1.051 120 I HN 0.092 nan 8.210 nan 0.000 0.409 121 R N 0.786 120.943 120.500 -0.571 0.000 2.091 121 R HA -0.174 4.166 4.340 0.000 0.000 0.238 121 R C 2.404 178.512 176.300 -0.319 0.000 1.136 121 R CA 1.639 57.452 56.100 -0.478 0.000 0.959 121 R CB -0.516 29.417 30.300 -0.611 0.000 0.856 121 R HN 0.393 nan 8.270 nan 0.000 0.437 122 A N 0.758 123.367 122.820 -0.352 0.000 1.968 122 A HA -0.084 4.236 4.320 0.000 0.000 0.217 122 A C 2.257 179.773 177.584 -0.114 0.000 1.169 122 A CA 1.457 53.383 52.037 -0.186 0.000 0.638 122 A CB -0.313 18.622 19.000 -0.108 0.000 0.812 122 A HN 0.269 nan 8.150 nan 0.000 0.446 123 V N -1.408 118.418 119.914 -0.147 0.000 3.235 123 V HA -0.034 4.086 4.120 0.000 0.000 0.259 123 V C 2.155 178.204 176.094 -0.075 0.000 1.133 123 V CA 1.165 63.417 62.300 -0.081 0.000 1.128 123 V CB -1.001 30.782 31.823 -0.068 0.000 0.757 123 V HN 0.475 nan 8.190 nan 0.000 0.469 124 V N -0.779 119.077 119.914 -0.097 0.000 2.407 124 V HA -0.235 3.885 4.120 0.000 0.000 0.248 124 V C 2.541 178.606 176.094 -0.048 0.000 1.055 124 V CA 2.488 64.745 62.300 -0.070 0.000 1.049 124 V CB -1.210 30.565 31.823 -0.080 0.000 0.662 124 V HN 0.617 nan 8.190 nan 0.000 0.455 125 K N 1.669 122.040 120.400 -0.049 0.000 1.978 125 K HA -0.118 4.202 4.320 0.000 0.000 0.214 125 K C 0.325 176.910 176.600 -0.023 0.000 1.049 125 K CA 2.158 58.425 56.287 -0.033 0.000 0.939 125 K CB -1.322 31.159 32.500 -0.032 0.000 0.721 125 K HN 0.523 nan 8.250 nan 0.000 0.441 126 P HA -0.166 nan 4.420 nan 0.000 0.217 126 P C 1.466 178.757 177.300 -0.015 0.000 1.150 126 P CA 1.576 64.661 63.100 -0.024 0.000 0.832 126 P CB -0.101 31.576 31.700 -0.039 0.000 0.787 127 M N -0.362 119.228 119.600 -0.017 0.000 2.117 127 M HA -0.132 4.349 4.480 0.000 0.000 0.262 127 M C 2.249 178.559 176.300 0.016 0.000 1.065 127 M CA 1.921 57.225 55.300 0.007 0.000 1.114 127 M CB -0.627 31.971 32.600 -0.004 0.000 1.361 127 M HN -0.080 nan 8.290 nan 0.000 0.408 128 K N 0.212 120.612 120.400 0.000 0.000 2.148 128 K HA -0.136 4.184 4.320 0.000 0.000 0.204 128 K C 1.742 178.348 176.600 0.009 0.000 1.050 128 K CA 1.182 57.471 56.287 0.002 0.000 0.942 128 K CB -0.095 32.401 32.500 -0.007 0.000 0.724 128 K HN 0.458 nan 8.250 nan 0.000 0.446 129 E N 0.514 120.719 120.200 0.009 0.000 2.106 129 E HA -0.139 4.211 4.350 0.000 0.000 0.192 129 E C 1.922 178.538 176.600 0.028 0.000 0.984 129 E CA 0.957 57.366 56.400 0.014 0.000 0.806 129 E CB -0.036 29.670 29.700 0.010 0.000 0.750 129 E HN 0.291 nan 8.360 nan 0.000 0.458 130 A N 0.429 123.276 122.820 0.045 0.000 2.067 130 A HA 0.137 4.457 4.320 0.000 0.000 0.217 130 A C 1.988 179.603 177.584 0.052 0.000 1.156 130 A CA 1.075 53.157 52.037 0.075 0.000 0.683 130 A CB -0.443 18.649 19.000 0.154 0.000 0.808 130 A HN 0.360 nan 8.150 nan 0.000 0.455 131 G N -0.753 108.069 108.800 0.037 0.000 2.162 131 G HA2 -0.281 3.680 3.960 0.000 0.000 0.260 131 G HA3 -0.281 3.680 3.960 0.000 0.000 0.260 131 G C 0.163 175.075 174.900 0.020 0.000 0.976 131 G CA 0.565 45.678 45.100 0.022 0.000 0.655 131 G HN 1.338 nan 8.290 nan 0.000 0.533 132 R N -1.590 118.932 120.500 0.036 0.000 2.629 132 R HA 0.710 5.050 4.340 0.000 0.000 0.266 132 R C -0.227 176.107 176.300 0.058 0.000 1.051 132 R CA -0.490 55.626 56.100 0.027 0.000 0.895 132 R CB 1.257 31.556 30.300 -0.002 0.000 1.246 132 R HN 1.491 nan 8.270 nan 0.000 0.459 133 G N -0.071 108.746 108.800 0.030 0.000 2.489 133 G HA2 0.443 4.404 3.960 0.000 0.000 0.291 133 G HA3 0.443 4.404 3.960 0.000 0.000 0.291 133 G C -1.812 173.088 174.900 -0.001 0.000 1.487 133 G CA -0.512 44.611 45.100 0.038 0.000 0.795 133 G HN 0.522 nan 8.290 nan 0.000 0.513 134 S N -0.261 115.435 115.700 -0.006 0.000 2.677 134 S HA 0.673 5.144 4.470 0.000 0.000 0.283 134 S C -0.760 173.820 174.600 -0.034 0.000 1.159 134 S CA -0.632 57.546 58.200 -0.037 0.000 1.001 134 S CB 0.572 63.732 63.200 -0.066 0.000 1.032 134 S HN 0.570 nan 8.310 nan 0.000 0.487 135 I N 5.493 126.041 120.570 -0.037 0.000 2.354 135 I HA 0.487 4.658 4.170 0.000 0.000 0.292 135 I C -0.684 175.409 176.117 -0.040 0.000 0.989 135 I CA -0.672 60.607 61.300 -0.034 0.000 1.188 135 I CB 1.590 39.568 38.000 -0.037 0.000 1.342 135 I HN 0.557 nan 8.210 nan 0.000 0.457 136 I N 6.431 126.976 120.570 -0.041 0.000 2.382 136 I HA 0.292 4.462 4.170 0.000 0.000 0.285 136 I C -0.606 175.491 176.117 -0.034 0.000 1.007 136 I CA -0.584 60.683 61.300 -0.055 0.000 1.142 136 I CB 0.969 38.913 38.000 -0.094 0.000 1.289 136 I HN 0.491 nan 8.210 nan 0.000 0.453 137 N N 7.135 125.816 118.700 -0.032 0.000 2.426 137 N HA 0.385 5.125 4.740 0.000 0.000 0.275 137 N C -0.493 174.976 175.510 -0.069 0.000 1.019 137 N CA -0.524 52.507 53.050 -0.032 0.000 0.941 137 N CB 2.234 40.704 38.487 -0.029 0.000 1.123 137 N HN 0.378 nan 8.380 nan 0.000 0.486 138 I N 1.324 121.866 120.570 -0.046 0.000 2.308 138 I HA 0.106 4.277 4.170 0.000 0.000 0.293 138 I C 1.300 177.339 176.117 -0.130 0.000 1.078 138 I CA 0.228 61.489 61.300 -0.067 0.000 1.292 138 I CB -0.135 37.880 38.000 0.025 0.000 1.423 138 I HN 0.398 nan 8.210 nan 0.000 0.493 139 S N 5.033 120.559 115.700 -0.290 0.000 3.006 139 S HA 0.767 5.237 4.470 0.000 0.000 0.225 139 S C 0.229 174.680 174.600 -0.247 0.000 1.097 139 S CA 0.282 58.269 58.200 -0.354 0.000 1.260 139 S CB 0.973 63.767 63.200 -0.677 0.000 1.085 139 S HN 0.805 nan 8.310 nan 0.000 0.568 140 S N -0.827 114.761 115.700 -0.187 0.000 2.656 140 S HA 0.254 4.725 4.470 0.000 0.000 0.265 140 S C 0.638 175.305 174.600 0.112 0.000 1.132 140 S CA -0.200 58.009 58.200 0.014 0.000 0.819 140 S CB -0.269 62.991 63.200 0.100 0.000 1.119 140 S HN 0.957 nan 8.310 nan 0.000 0.476 141 I N -1.777 118.830 120.570 0.063 0.000 3.001 141 I HA 0.170 4.340 4.170 0.000 0.000 0.268 141 I C 1.357 177.494 176.117 0.033 0.000 1.267 141 I CA 1.054 62.348 61.300 -0.009 0.000 1.472 141 I CB -0.667 37.237 38.000 -0.161 0.000 1.089 141 I HN 0.580 nan 8.210 nan 0.000 0.468 142 E N 1.971 122.246 120.200 0.125 0.000 2.516 142 E HA 0.033 4.383 4.350 0.000 0.000 0.199 142 E C 1.970 178.682 176.600 0.187 0.000 1.069 142 E CA 0.772 57.305 56.400 0.222 0.000 0.876 142 E CB -0.022 29.901 29.700 0.371 0.000 0.843 142 E HN 0.653 nan 8.360 nan 0.000 0.530 143 G N -0.742 108.037 108.800 -0.035 0.000 3.126 143 G HA2 0.114 4.074 3.960 0.000 0.000 0.224 143 G HA3 0.114 4.074 3.960 0.000 0.000 0.224 143 G C 0.933 175.124 174.900 -1.181 0.000 1.142 143 G CA -0.100 44.747 45.100 -0.422 0.000 0.759 143 G HN 0.170 nan 8.290 nan 0.000 0.550 144 L N -1.027 119.864 121.223 -0.553 0.000 2.717 144 L HA 0.558 4.899 4.340 0.000 0.000 0.239 144 L C 0.894 177.802 176.870 0.063 0.000 1.086 144 L CA 0.264 54.854 54.840 -0.416 0.000 0.897 144 L CB 0.519 42.418 42.059 -0.267 0.000 1.214 144 L HN 0.184 nan 8.230 nan 0.000 0.508 145 A N -0.373 122.606 122.820 0.266 0.000 2.602 145 A HA 0.727 5.047 4.320 0.000 0.000 0.290 145 A C -0.567 177.224 177.584 0.345 0.000 1.114 145 A CA 0.008 52.239 52.037 0.322 0.000 0.683 145 A CB 0.708 19.795 19.000 0.145 0.000 1.281 145 A HN 0.011 nan 8.150 nan 0.000 0.416 146 G N -0.741 108.185 108.800 0.210 0.000 2.528 146 G HA2 0.587 4.548 3.960 0.000 0.000 0.289 146 G HA3 0.587 4.548 3.960 0.000 0.000 0.289 146 G C -0.568 174.418 174.900 0.143 0.000 1.192 146 G CA -0.096 45.099 45.100 0.159 0.000 0.921 146 G HN 0.896 nan 8.290 nan 0.000 0.512 147 T N -0.447 114.172 114.554 0.108 0.000 2.993 147 T HA 0.322 4.672 4.350 0.000 0.000 0.312 147 T C -0.126 174.566 174.700 -0.012 0.000 1.115 147 T CA -0.406 61.739 62.100 0.075 0.000 1.027 147 T CB 1.815 70.748 68.868 0.109 0.000 1.116 147 T HN 0.409 nan 8.240 nan 0.000 0.464 148 V N 2.501 122.411 119.914 -0.006 0.000 2.788 148 V HA 0.328 4.448 4.120 0.000 0.000 0.307 148 V C 1.334 177.343 176.094 -0.142 0.000 1.069 148 V CA 0.897 63.175 62.300 -0.035 0.000 1.173 148 V CB 0.286 32.116 31.823 0.012 0.000 0.925 148 V HN 1.426 nan 8.190 nan 0.000 0.492 149 A N 2.939 125.605 122.820 -0.257 0.000 2.799 149 A HA -0.256 4.064 4.320 0.000 0.000 0.287 149 A C 0.890 178.223 177.584 -0.418 0.000 1.484 149 A CA 0.925 52.778 52.037 -0.306 0.000 0.813 149 A CB -1.823 17.131 19.000 -0.077 0.000 1.009 149 A HN 1.501 nan 8.150 nan 0.000 0.545 150 C N -0.070 118.865 119.300 -0.608 0.000 3.025 150 C HA 0.490 4.951 4.460 0.000 0.000 0.240 150 C C 1.562 176.403 174.990 -0.249 0.000 2.061 150 C CA 0.036 58.880 59.018 -0.290 0.000 1.571 150 C CB -1.313 26.391 27.740 -0.060 0.000 3.075 150 C HN 0.645 nan 8.230 nan 0.000 0.479 151 H N 0.130 119.167 119.070 -0.054 0.000 2.326 151 H HA -0.013 4.543 4.556 0.000 0.000 0.301 151 H C 2.297 177.781 175.328 0.260 0.000 1.081 151 H CA 1.924 58.025 56.048 0.089 0.000 1.334 151 H CB -0.639 29.159 29.762 0.060 0.000 1.385 151 H HN 0.624 nan 8.280 nan 0.000 0.504 152 G N -0.172 108.821 108.800 0.322 0.000 2.408 152 G HA2 -0.281 3.680 3.960 0.000 0.000 0.217 152 G HA3 -0.281 3.680 3.960 0.000 0.000 0.217 152 G C 1.727 176.701 174.900 0.123 0.000 1.150 152 G CA 0.495 45.738 45.100 0.239 0.000 0.776 152 G HN 0.379 nan 8.290 nan 0.000 0.542 153 Y N 1.863 122.200 120.300 0.062 0.000 2.163 153 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 153 Y C 3.133 179.093 175.900 0.100 0.000 1.136 153 Y CA 2.086 60.228 58.100 0.069 0.000 1.147 153 Y CB -0.367 38.139 38.460 0.076 0.000 0.987 153 Y HN 0.187 nan 8.280 nan 0.000 0.509 154 T N 0.475 115.159 114.554 0.216 0.000 2.708 154 T HA -0.214 4.136 4.350 0.000 0.000 0.266 154 T C 2.125 176.944 174.700 0.199 0.000 1.037 154 T CA 1.522 63.755 62.100 0.221 0.000 1.146 154 T CB -0.838 68.154 68.868 0.207 0.000 0.865 154 T HN 0.470 nan 8.240 nan 0.000 0.435 155 A N 1.844 124.742 122.820 0.130 0.000 1.883 155 A HA -0.178 4.142 4.320 0.000 0.000 0.217 155 A C 2.649 180.255 177.584 0.038 0.000 1.186 155 A CA 2.571 54.659 52.037 0.085 0.000 0.624 155 A CB -1.391 17.657 19.000 0.079 0.000 0.822 155 A HN 0.654 nan 8.150 nan 0.000 0.444 156 T N -2.754 111.763 114.554 -0.062 0.000 2.821 156 T HA -0.080 4.270 4.350 0.000 0.000 0.267 156 T C 1.783 176.436 174.700 -0.078 0.000 1.046 156 T CA 1.366 63.409 62.100 -0.094 0.000 1.139 156 T CB -0.174 68.610 68.868 -0.140 0.000 0.871 156 T HN 0.266 nan 8.240 nan 0.000 0.454 157 K N 0.431 120.756 120.400 -0.125 0.000 2.148 157 K HA 0.158 4.479 4.320 0.000 0.000 0.204 157 K C 1.823 178.412 176.600 -0.019 0.000 1.050 157 K CA 0.686 56.885 56.287 -0.146 0.000 0.942 157 K CB -0.696 31.644 32.500 -0.267 0.000 0.724 157 K HN 0.432 nan 8.250 nan 0.000 0.446 158 F N 1.224 121.149 119.950 -0.042 0.000 2.163 158 F HA -0.097 4.430 4.527 0.000 0.000 0.297 158 F C 2.370 178.168 175.800 -0.003 0.000 1.094 158 F CA 1.117 59.121 58.000 0.006 0.000 1.290 158 F CB -0.483 38.528 39.000 0.018 0.000 1.017 158 F HN -0.011 nan 8.300 nan 0.000 0.483 159 A N -0.333 122.583 122.820 0.160 0.000 1.908 159 A HA -0.153 4.168 4.320 0.000 0.000 0.218 159 A C 2.334 179.932 177.584 0.023 0.000 1.181 159 A CA 1.963 54.041 52.037 0.067 0.000 0.627 159 A CB -1.257 17.753 19.000 0.016 0.000 0.818 159 A HN 0.173 nan 8.150 nan 0.000 0.445 160 V N 0.159 120.071 119.914 -0.002 0.000 2.407 160 V HA -0.267 3.853 4.120 0.000 0.000 0.248 160 V C 2.648 178.736 176.094 -0.011 0.000 1.055 160 V CA 2.274 64.562 62.300 -0.020 0.000 1.049 160 V CB -0.841 30.947 31.823 -0.058 0.000 0.662 160 V HN 0.695 nan 8.190 nan 0.000 0.455 161 R N 0.283 120.781 120.500 -0.003 0.000 2.091 161 R HA -0.152 4.188 4.340 0.000 0.000 0.238 161 R C 2.302 178.621 176.300 0.031 0.000 1.136 161 R CA 1.962 58.083 56.100 0.036 0.000 0.959 161 R CB -0.699 29.610 30.300 0.016 0.000 0.856 161 R HN 0.527 nan 8.270 nan 0.000 0.437 162 G N 1.090 109.910 108.800 0.033 0.000 2.394 162 G HA2 -0.236 3.724 3.960 0.000 0.000 0.214 162 G HA3 -0.236 3.724 3.960 0.000 0.000 0.214 162 G C 1.313 176.222 174.900 0.015 0.000 1.176 162 G CA 0.483 45.601 45.100 0.030 0.000 0.786 162 G HN 0.317 nan 8.290 nan 0.000 0.533 163 L N 1.221 122.448 121.223 0.007 0.000 2.127 163 L HA -0.032 4.309 4.340 0.000 0.000 0.211 163 L C 2.802 179.685 176.870 0.022 0.000 1.089 163 L CA 2.334 57.177 54.840 0.005 0.000 0.757 163 L CB -0.845 41.217 42.059 0.005 0.000 0.899 163 L HN 0.172 nan 8.230 nan 0.000 0.434 164 T N -0.459 114.108 114.554 0.021 0.000 2.746 164 T HA -0.195 4.156 4.350 0.000 0.000 0.267 164 T C 1.842 176.556 174.700 0.023 0.000 1.039 164 T CA 1.843 63.958 62.100 0.025 0.000 1.142 164 T CB -0.100 68.790 68.868 0.035 0.000 0.866 164 T HN 0.424 nan 8.240 nan 0.000 0.444 165 K N 1.278 121.690 120.400 0.019 0.000 2.031 165 K HA -0.038 4.282 4.320 0.000 0.000 0.205 165 K C 2.874 179.478 176.600 0.007 0.000 1.049 165 K CA 1.521 57.814 56.287 0.011 0.000 0.939 165 K CB -0.253 32.250 32.500 0.006 0.000 0.717 165 K HN 0.398 nan 8.250 nan 0.000 0.438 166 S N 1.210 116.915 115.700 0.008 0.000 2.368 166 S HA -0.185 4.285 4.470 0.000 0.000 0.225 166 S C 2.315 176.924 174.600 0.016 0.000 1.030 166 S CA 1.905 60.109 58.200 0.007 0.000 0.999 166 S CB -1.129 62.071 63.200 0.000 0.000 0.844 166 S HN 0.442 nan 8.310 nan 0.000 0.459 167 T N 0.172 114.741 114.554 0.026 0.000 2.867 167 T HA 0.228 4.578 4.350 0.000 0.000 0.268 167 T C 2.005 176.712 174.700 0.010 0.000 1.057 167 T CA 1.014 63.132 62.100 0.030 0.000 1.136 167 T CB -0.845 68.048 68.868 0.042 0.000 0.874 167 T HN 0.570 nan 8.240 nan 0.000 0.466 168 A N 1.910 124.734 122.820 0.006 0.000 1.902 168 A HA 0.136 4.456 4.320 0.000 0.000 0.217 168 A C 2.439 180.017 177.584 -0.011 0.000 1.181 168 A CA 1.405 53.439 52.037 -0.004 0.000 0.623 168 A CB -0.938 18.060 19.000 -0.002 0.000 0.818 168 A HN 0.541 nan 8.150 nan 0.000 0.443 169 L N -0.978 120.241 121.223 -0.008 0.000 2.046 169 L HA -0.199 4.141 4.340 0.000 0.000 0.208 169 L C 2.683 179.550 176.870 -0.006 0.000 1.077 169 L CA 1.899 56.733 54.840 -0.010 0.000 0.747 169 L CB -0.502 41.553 42.059 -0.007 0.000 0.896 169 L HN 0.591 nan 8.230 nan 0.000 0.432 170 E N 0.524 120.724 120.200 0.001 0.000 2.107 170 E HA -0.172 4.178 4.350 0.000 0.000 0.191 170 E C 2.233 178.833 176.600 -0.001 0.000 0.982 170 E CA 0.841 57.243 56.400 0.003 0.000 0.809 170 E CB 0.089 29.796 29.700 0.012 0.000 0.756 170 E HN 0.470 nan 8.360 nan 0.000 0.459 171 L N -0.334 120.886 121.223 -0.004 0.000 2.446 171 L HA 0.147 4.487 4.340 0.000 0.000 0.219 171 L C 2.425 179.288 176.870 -0.011 0.000 1.116 171 L CA 0.381 55.216 54.840 -0.009 0.000 0.844 171 L CB -0.187 41.864 42.059 -0.013 0.000 0.970 171 L HN 0.240 nan 8.230 nan 0.000 0.457 172 G N 1.698 110.490 108.800 -0.014 0.000 2.476 172 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 172 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 172 G C -0.611 174.283 174.900 -0.009 0.000 1.164 172 G CA 0.760 45.849 45.100 -0.018 0.000 0.768 172 G HN 0.323 nan 8.290 nan 0.000 0.560 173 P HA 0.027 nan 4.420 nan 0.000 0.221 173 P C 1.701 179.002 177.300 0.002 0.000 1.145 173 P CA 1.124 64.224 63.100 0.001 0.000 0.795 173 P CB 0.142 31.843 31.700 0.001 0.000 0.775 174 S N -1.904 113.795 115.700 -0.001 0.000 2.575 174 S HA 0.310 4.780 4.470 0.000 0.000 0.215 174 S C 1.469 176.070 174.600 0.002 0.000 0.966 174 S CA 0.533 58.733 58.200 0.000 0.000 0.911 174 S CB -0.426 62.772 63.200 -0.003 0.000 0.780 174 S HN 0.315 nan 8.310 nan 0.000 0.514 175 G N 1.635 110.435 108.800 0.001 0.000 2.132 175 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 175 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 175 G C -0.064 174.834 174.900 -0.003 0.000 0.989 175 G CA -0.240 44.861 45.100 0.001 0.000 0.676 175 G HN 0.507 nan 8.290 nan 0.000 0.522 176 I N 0.887 121.452 120.570 -0.008 0.000 2.339 176 I HA 0.457 4.628 4.170 0.000 0.000 0.290 176 I C 0.753 176.858 176.117 -0.020 0.000 0.994 176 I CA -0.838 60.455 61.300 -0.012 0.000 1.191 176 I CB 1.228 39.220 38.000 -0.013 0.000 1.343 176 I HN 0.005 nan 8.210 nan 0.000 0.458 177 R N 4.867 125.351 120.500 -0.027 0.000 2.486 177 R HA 0.760 5.100 4.340 0.000 0.000 0.286 177 R C -1.162 175.122 176.300 -0.026 0.000 0.999 177 R CA -0.804 55.277 56.100 -0.031 0.000 0.993 177 R CB 2.073 32.347 30.300 -0.043 0.000 1.084 177 R HN 0.329 nan 8.270 nan 0.000 0.487 178 V N 2.854 122.760 119.914 -0.013 0.000 2.569 178 V HA 0.382 4.502 4.120 0.000 0.000 0.301 178 V C -0.639 175.472 176.094 0.028 0.000 1.044 178 V CA -0.957 61.341 62.300 -0.004 0.000 0.874 178 V CB 1.688 33.510 31.823 -0.002 0.000 1.002 178 V HN 0.789 nan 8.190 nan 0.000 0.424 179 N N 1.797 120.518 118.700 0.034 0.000 2.455 179 N HA 0.653 5.393 4.740 0.000 0.000 0.278 179 N C -0.886 174.681 175.510 0.094 0.000 1.291 179 N CA -0.520 52.599 53.050 0.116 0.000 0.780 179 N CB 2.602 41.180 38.487 0.152 0.000 1.520 179 N HN 0.746 nan 8.380 nan 0.000 0.486 180 S N -0.083 115.723 115.700 0.178 0.000 2.503 180 S HA 0.665 5.135 4.470 0.000 0.000 0.301 180 S C -0.330 174.347 174.600 0.129 0.000 1.087 180 S CA -0.758 57.486 58.200 0.073 0.000 1.042 180 S CB 1.169 64.392 63.200 0.039 0.000 1.043 180 S HN 0.418 nan 8.310 nan 0.000 0.489 181 I N 2.316 122.847 120.570 -0.066 0.000 2.412 181 I HA 0.343 4.513 4.170 0.000 0.000 0.296 181 I C -0.864 175.128 176.117 -0.209 0.000 0.987 181 I CA -0.720 60.587 61.300 0.012 0.000 1.180 181 I CB 1.378 39.371 38.000 -0.011 0.000 1.340 181 I HN 0.756 nan 8.210 nan 0.000 0.455 182 H N 5.767 124.857 119.070 0.033 0.000 2.645 182 H HA 0.323 4.879 4.556 0.001 0.000 0.257 182 H C -2.505 172.816 175.328 -0.012 0.000 1.269 182 H CA -1.696 54.345 56.048 -0.012 0.000 1.409 182 H CB 0.487 30.214 29.762 -0.058 0.000 1.434 182 H HN 0.302 nan 8.280 nan 0.000 0.505 183 P HA 0.239 nan 4.420 nan 0.000 0.281 183 P C 0.640 177.947 177.300 0.011 0.000 1.264 183 P CA -0.383 62.747 63.100 0.050 0.000 0.824 183 P CB 1.935 33.674 31.700 0.066 0.000 1.092 184 G N 0.547 109.328 108.800 -0.030 0.000 2.714 184 G HA2 0.333 4.293 3.960 0.000 0.000 0.197 184 G HA3 0.333 4.293 3.960 0.000 0.000 0.197 184 G C -0.614 174.332 174.900 0.076 0.000 1.449 184 G CA -0.500 44.526 45.100 -0.122 0.000 1.065 184 G HN 0.498 nan 8.290 nan 0.000 0.575 185 L N 0.435 121.794 121.223 0.227 0.000 2.477 185 L HA 0.448 4.788 4.340 0.000 0.000 0.272 185 L C -0.226 176.704 176.870 0.100 0.000 1.157 185 L CA 0.085 55.060 54.840 0.226 0.000 0.889 185 L CB 0.772 42.976 42.059 0.241 0.000 1.158 185 L HN 0.076 nan 8.230 nan 0.000 0.473 186 V N 5.215 125.167 119.914 0.065 0.000 2.555 186 V HA 0.359 4.479 4.120 0.000 0.000 0.302 186 V C -0.036 176.065 176.094 0.011 0.000 1.038 186 V CA -1.100 61.223 62.300 0.039 0.000 0.887 186 V CB 1.740 33.591 31.823 0.047 0.000 0.991 186 V HN 0.608 nan 8.190 nan 0.000 0.434 187 K N 3.737 124.138 120.400 0.002 0.000 2.237 187 K HA 0.389 4.710 4.320 0.000 0.000 0.283 187 K C 0.219 176.814 176.600 -0.008 0.000 1.080 187 K CA 0.039 56.319 56.287 -0.011 0.000 0.965 187 K CB 0.126 32.620 32.500 -0.010 0.000 1.098 187 K HN 0.958 nan 8.250 nan 0.000 0.434 188 T N -1.524 113.026 114.554 -0.006 0.000 2.787 188 T HA 0.333 4.684 4.350 0.000 0.000 0.297 188 T C -2.244 172.468 174.700 0.020 0.000 1.221 188 T CA -1.630 60.471 62.100 0.003 0.000 1.006 188 T CB 1.769 70.642 68.868 0.008 0.000 1.328 188 T HN 0.109 nan 8.240 nan 0.000 0.509 189 P HA -0.048 nan 4.420 nan 0.000 0.225 189 P C 1.533 178.897 177.300 0.107 0.000 1.148 189 P CA 0.725 63.862 63.100 0.062 0.000 0.779 189 P CB 0.005 31.735 31.700 0.049 0.000 0.780 190 M N 0.580 120.237 119.600 0.096 0.000 2.229 190 M HA -0.052 4.428 4.480 0.000 0.000 0.264 190 M C 0.831 177.240 176.300 0.183 0.000 1.063 190 M CA 2.041 57.426 55.300 0.143 0.000 1.114 190 M CB -0.265 32.399 32.600 0.107 0.000 1.387 190 M HN -0.041 nan 8.290 nan 0.000 0.420 191 T N -3.429 111.140 114.554 0.024 0.000 3.252 191 T HA 0.151 4.501 4.350 0.000 0.000 0.286 191 T C 0.378 174.919 174.700 -0.265 0.000 1.013 191 T CA 0.075 62.028 62.100 -0.245 0.000 0.914 191 T CB -0.447 68.272 68.868 -0.248 0.000 1.131 191 T HN 0.444 nan 8.240 nan 0.000 0.529 192 D N 1.107 121.496 120.400 -0.018 0.000 2.218 192 D HA -0.173 4.468 4.640 0.000 0.000 0.204 192 D C 1.662 177.979 176.300 0.029 0.000 0.976 192 D CA 0.814 54.824 54.000 0.016 0.000 0.853 192 D CB -0.596 40.257 40.800 0.089 0.000 0.939 192 D HN 0.759 nan 8.370 nan 0.000 0.481 193 W N 0.871 122.157 121.300 -0.024 0.000 3.139 193 W HA 0.322 4.982 4.660 0.000 0.000 0.260 193 W C -0.543 175.952 176.519 -0.040 0.000 1.312 193 W CA -0.515 56.813 57.345 -0.028 0.000 1.606 193 W CB -0.673 28.770 29.460 -0.028 0.000 1.118 193 W HN -0.251 nan 8.180 nan 0.000 0.675 194 V N 5.556 125.011 119.914 -0.764 0.000 2.465 194 V HA 0.182 4.302 4.120 0.000 0.000 0.279 194 V C -1.395 174.486 176.094 -0.355 0.000 1.045 194 V CA -1.709 60.146 62.300 -0.742 0.000 0.938 194 V CB 0.899 32.171 31.823 -0.918 0.000 0.986 194 V HN -0.232 nan 8.190 nan 0.000 0.467 195 P HA 0.125 nan 4.420 nan 0.000 0.267 195 P C 0.468 177.668 177.300 -0.165 0.000 1.205 195 P CA 0.012 63.015 63.100 -0.161 0.000 0.765 195 P CB 0.936 32.559 31.700 -0.128 0.000 0.828 196 E N 1.384 121.520 120.200 -0.106 0.000 2.267 196 E HA -0.176 4.175 4.350 0.000 0.000 0.197 196 E C 0.750 177.320 176.600 -0.050 0.000 0.998 196 E CA 1.223 57.580 56.400 -0.072 0.000 0.830 196 E CB -0.008 29.668 29.700 -0.040 0.000 0.751 196 E HN 0.617 nan 8.360 nan 0.000 0.491 197 D N 0.308 120.672 120.400 -0.060 0.000 2.491 197 D HA -0.012 4.628 4.640 0.000 0.000 0.228 197 D C 1.420 177.676 176.300 -0.074 0.000 1.183 197 D CA -0.170 53.809 54.000 -0.034 0.000 0.827 197 D CB -0.174 40.614 40.800 -0.020 0.000 0.989 197 D HN 0.203 nan 8.370 nan 0.000 0.494 198 I N -0.449 120.015 120.570 -0.176 0.000 2.264 198 I HA -0.106 4.065 4.170 0.000 0.000 0.248 198 I C 0.020 175.950 176.117 -0.312 0.000 1.111 198 I CA 0.879 61.987 61.300 -0.319 0.000 1.382 198 I CB 0.116 37.780 38.000 -0.560 0.000 1.060 198 I HN -0.169 nan 8.210 nan 0.000 0.418 199 F N 0.647 120.578 119.950 -0.032 0.000 2.399 199 F HA 0.311 4.838 4.527 0.000 0.000 0.328 199 F C 0.495 176.292 175.800 -0.004 0.000 1.084 199 F CA -0.769 57.223 58.000 -0.014 0.000 1.053 199 F CB 0.808 39.801 39.000 -0.011 0.000 1.209 199 F HN -0.116 nan 8.300 nan 0.000 0.502 200 Q N 1.816 121.756 119.800 0.234 0.000 2.307 200 Q HA 0.275 4.615 4.340 0.000 0.000 0.259 200 Q C -0.365 175.704 176.000 0.115 0.000 0.998 200 Q CA -0.372 55.511 55.803 0.133 0.000 0.923 200 Q CB 1.049 29.855 28.738 0.113 0.000 1.196 200 Q HN 0.682 nan 8.270 nan 0.000 0.416 201 T N -1.869 112.737 114.554 0.086 0.000 2.908 201 T HA 0.603 4.953 4.350 0.000 0.000 0.290 201 T C 0.645 175.367 174.700 0.037 0.000 1.034 201 T CA -0.520 61.613 62.100 0.054 0.000 1.010 201 T CB 1.762 70.664 68.868 0.057 0.000 1.068 201 T HN 0.458 nan 8.240 nan 0.000 0.481 202 A N 1.225 124.058 122.820 0.022 0.000 2.014 202 A HA 0.234 4.554 4.320 0.000 0.000 0.218 202 A C 2.013 179.605 177.584 0.014 0.000 1.163 202 A CA 0.611 52.658 52.037 0.016 0.000 0.652 202 A CB -0.767 18.238 19.000 0.008 0.000 0.808 202 A HN 0.831 nan 8.150 nan 0.000 0.449 203 L N -1.102 120.130 121.223 0.014 0.000 2.509 203 L HA 0.165 4.505 4.340 0.000 0.000 0.222 203 L C 1.572 178.451 176.870 0.016 0.000 1.123 203 L CA 0.477 55.324 54.840 0.012 0.000 0.856 203 L CB -0.450 41.615 42.059 0.010 0.000 0.985 203 L HN 0.538 nan 8.230 nan 0.000 0.456 204 G N 2.115 110.929 108.800 0.023 0.000 2.273 204 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 204 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 204 G C 0.183 175.096 174.900 0.021 0.000 1.047 204 G CA 0.733 45.847 45.100 0.023 0.000 0.869 204 G HN 0.627 nan 8.290 nan 0.000 0.502 205 R N -2.304 118.213 120.500 0.028 0.000 2.728 205 R HA 0.774 5.114 4.340 0.000 0.000 0.274 205 R C -0.097 176.224 176.300 0.035 0.000 1.032 205 R CA -0.503 55.611 56.100 0.024 0.000 0.866 205 R CB 0.187 30.496 30.300 0.015 0.000 1.263 205 R HN 1.214 nan 8.270 nan 0.000 0.475 206 A N 0.936 123.774 122.820 0.030 0.000 2.257 206 A HA 0.792 5.113 4.320 0.000 0.000 0.289 206 A C -0.058 177.544 177.584 0.030 0.000 1.095 206 A CA -0.180 51.882 52.037 0.040 0.000 0.836 206 A CB 0.738 19.752 19.000 0.023 0.000 1.111 206 A HN 0.907 nan 8.150 nan 0.000 0.497 207 A N 0.223 123.064 122.820 0.035 0.000 2.293 207 A HA 0.606 4.927 4.320 0.000 0.000 0.302 207 A C -0.127 177.470 177.584 0.021 0.000 1.119 207 A CA -0.524 51.530 52.037 0.028 0.000 0.823 207 A CB 0.253 19.274 19.000 0.035 0.000 1.097 207 A HN 0.738 nan 8.150 nan 0.000 0.491 208 E N 2.080 122.291 120.200 0.018 0.000 2.266 208 E HA 0.230 4.580 4.350 0.000 0.000 0.277 208 E C -1.675 174.936 176.600 0.018 0.000 1.018 208 E CA -1.995 54.412 56.400 0.012 0.000 0.840 208 E CB 0.925 30.630 29.700 0.009 0.000 1.082 208 E HN 0.404 nan 8.360 nan 0.000 0.395 209 P HA -0.193 nan 4.420 nan 0.000 0.217 209 P C 1.461 178.781 177.300 0.034 0.000 1.151 209 P CA 0.865 63.968 63.100 0.005 0.000 0.849 209 P CB 0.297 31.971 31.700 -0.043 0.000 0.787 210 V N 0.602 120.530 119.914 0.024 0.000 2.594 210 V HA -0.210 3.911 4.120 0.000 0.000 0.253 210 V C 2.246 178.371 176.094 0.052 0.000 1.069 210 V CA 1.868 64.192 62.300 0.039 0.000 1.082 210 V CB -1.089 30.745 31.823 0.019 0.000 0.680 210 V HN 0.091 nan 8.190 nan 0.000 0.469 211 E N -0.690 119.536 120.200 0.043 0.000 2.204 211 E HA -0.135 4.215 4.350 0.000 0.000 0.194 211 E C 2.079 178.712 176.600 0.055 0.000 0.989 211 E CA 1.367 57.791 56.400 0.039 0.000 0.824 211 E CB 0.032 29.750 29.700 0.030 0.000 0.756 211 E HN 0.593 nan 8.360 nan 0.000 0.477 212 V N 0.212 120.179 119.914 0.090 0.000 2.599 212 V HA -0.116 4.004 4.120 0.000 0.000 0.245 212 V C 2.091 178.259 176.094 0.122 0.000 1.046 212 V CA 1.150 63.521 62.300 0.118 0.000 1.065 212 V CB 0.118 32.051 31.823 0.184 0.000 0.703 212 V HN 0.148 nan 8.190 nan 0.000 0.464 213 S N 1.122 116.944 115.700 0.204 0.000 2.399 213 S HA -0.174 4.296 4.470 0.000 0.000 0.231 213 S C 1.865 176.494 174.600 0.049 0.000 1.022 213 S CA 1.303 59.624 58.200 0.201 0.000 0.983 213 S CB -0.413 62.947 63.200 0.267 0.000 0.803 213 S HN 0.596 nan 8.310 nan 0.000 0.480 214 N N 1.463 120.191 118.700 0.046 0.000 2.223 214 N HA -0.046 4.694 4.740 0.000 0.000 0.185 214 N C 1.561 177.085 175.510 0.024 0.000 1.016 214 N CA 0.662 53.729 53.050 0.029 0.000 0.863 214 N CB -0.482 38.019 38.487 0.023 0.000 0.983 214 N HN 0.276 nan 8.380 nan 0.000 0.429 215 L N 0.653 121.881 121.223 0.007 0.000 2.131 215 L HA 0.036 4.376 4.340 0.000 0.000 0.206 215 L C 1.961 178.799 176.870 -0.053 0.000 1.087 215 L CA 0.978 55.817 54.840 -0.001 0.000 0.767 215 L CB -0.454 41.605 42.059 0.000 0.000 0.917 215 L HN -0.145 nan 8.230 nan 0.000 0.441 216 V N -1.186 118.652 119.914 -0.127 0.000 2.343 216 V HA -0.274 3.846 4.120 0.000 0.000 0.247 216 V C 2.522 178.540 176.094 -0.127 0.000 1.051 216 V CA 1.677 63.852 62.300 -0.207 0.000 1.036 216 V CB -0.522 31.056 31.823 -0.408 0.000 0.654 216 V HN 0.309 nan 8.190 nan 0.000 0.451 217 V N -0.851 119.024 119.914 -0.064 0.000 2.332 217 V HA -0.312 3.808 4.120 0.000 0.000 0.248 217 V C 2.212 178.286 176.094 -0.034 0.000 1.055 217 V CA 2.564 64.842 62.300 -0.036 0.000 1.038 217 V CB -0.785 31.039 31.823 0.001 0.000 0.651 217 V HN 0.671 nan 8.190 nan 0.000 0.450 218 Y N 0.530 120.764 120.300 -0.109 0.000 2.097 218 Y HA -0.232 4.318 4.550 0.001 0.000 0.282 218 Y C 2.198 178.003 175.900 -0.158 0.000 1.152 218 Y CA 1.780 59.811 58.100 -0.116 0.000 1.136 218 Y CB -0.338 38.051 38.460 -0.119 0.000 0.975 218 Y HN 0.151 nan 8.280 nan 0.000 0.498 219 L N -0.481 120.563 121.223 -0.298 0.000 2.141 219 L HA -0.145 4.195 4.340 0.000 0.000 0.209 219 L C 2.665 179.363 176.870 -0.287 0.000 1.094 219 L CA 0.960 55.561 54.840 -0.399 0.000 0.763 219 L CB -0.828 41.013 42.059 -0.364 0.000 0.908 219 L HN 0.338 nan 8.230 nan 0.000 0.437 220 A N -0.267 122.430 122.820 -0.204 0.000 1.968 220 A HA -0.053 4.268 4.320 0.000 0.000 0.217 220 A C 1.606 179.105 177.584 -0.142 0.000 1.169 220 A CA 0.890 52.844 52.037 -0.139 0.000 0.638 220 A CB -0.376 18.567 19.000 -0.095 0.000 0.812 220 A HN 0.461 nan 8.150 nan 0.000 0.446 221 S N -0.237 115.352 115.700 -0.185 0.000 2.624 221 S HA 0.173 4.643 4.470 0.000 0.000 0.263 221 S C 0.122 174.602 174.600 -0.200 0.000 1.287 221 S CA -0.048 58.051 58.200 -0.169 0.000 0.990 221 S CB 0.600 63.708 63.200 -0.154 0.000 0.950 221 S HN 0.301 nan 8.310 nan 0.000 0.561 222 D N 0.507 120.819 120.400 -0.145 0.000 2.349 222 D HA 0.044 4.684 4.640 0.000 0.000 0.224 222 D C 1.366 177.587 176.300 -0.132 0.000 1.029 222 D CA 0.445 54.371 54.000 -0.123 0.000 0.879 222 D CB -0.095 40.655 40.800 -0.083 0.000 0.906 222 D HN 0.713 nan 8.370 nan 0.000 0.528 223 E N 0.332 120.421 120.200 -0.184 0.000 2.110 223 E HA -0.103 4.248 4.350 0.000 0.000 0.193 223 E C 1.430 177.899 176.600 -0.217 0.000 0.988 223 E CA 0.925 57.236 56.400 -0.149 0.000 0.804 223 E CB 0.098 29.735 29.700 -0.105 0.000 0.745 223 E HN 0.125 nan 8.360 nan 0.000 0.458 224 S N 0.288 115.700 115.700 -0.481 0.000 2.685 224 S HA 0.054 4.524 4.470 0.000 0.000 0.240 224 S C 1.497 176.025 174.600 -0.120 0.000 0.967 224 S CA 0.179 58.145 58.200 -0.390 0.000 1.009 224 S CB 0.047 62.804 63.200 -0.738 0.000 0.776 224 S HN 0.177 nan 8.310 nan 0.000 0.467 225 S N 0.321 115.988 115.700 -0.054 0.000 2.440 225 S HA -0.187 4.283 4.470 0.000 0.000 0.240 225 S C 1.066 175.736 174.600 0.117 0.000 1.014 225 S CA 0.712 58.922 58.200 0.017 0.000 0.980 225 S CB -0.764 62.454 63.200 0.029 0.000 0.775 225 S HN 0.693 nan 8.310 nan 0.000 0.499 226 Y N 1.700 122.005 120.300 0.009 0.000 2.555 226 Y HA 0.490 5.040 4.550 0.000 0.000 0.259 226 Y C 0.154 176.093 175.900 0.065 0.000 1.179 226 Y CA -0.954 57.166 58.100 0.033 0.000 1.230 226 Y CB 0.365 38.847 38.460 0.037 0.000 1.146 226 Y HN 0.165 nan 8.280 nan 0.000 0.526 227 S N 0.341 116.076 115.700 0.059 0.000 2.433 227 S HA 0.564 5.035 4.470 0.000 0.000 0.310 227 S C -0.433 174.196 174.600 0.048 0.000 1.097 227 S CA -0.317 57.947 58.200 0.106 0.000 1.103 227 S CB 1.395 64.814 63.200 0.364 0.000 0.992 227 S HN 0.232 nan 8.310 nan 0.000 0.469 228 T N 1.259 115.818 114.554 0.008 0.000 3.012 228 T HA 0.540 4.890 4.350 0.000 0.000 0.330 228 T C 0.534 175.240 174.700 0.010 0.000 1.321 228 T CA 0.469 62.572 62.100 0.006 0.000 1.067 228 T CB 0.846 69.681 68.868 -0.055 0.000 1.235 228 T HN 1.089 nan 8.240 nan 0.000 0.479 229 G N 1.666 110.488 108.800 0.036 0.000 2.155 229 G HA2 0.044 4.005 3.960 0.000 0.000 0.257 229 G HA3 0.044 4.005 3.960 0.000 0.000 0.257 229 G C 0.307 175.228 174.900 0.034 0.000 0.983 229 G CA 0.378 45.493 45.100 0.025 0.000 0.676 229 G HN 1.307 nan 8.290 nan 0.000 0.528 230 A N -0.542 122.330 122.820 0.087 0.000 2.294 230 A HA 0.799 5.119 4.320 0.000 0.000 0.330 230 A C 0.041 177.666 177.584 0.068 0.000 1.133 230 A CA -0.419 51.624 52.037 0.011 0.000 0.836 230 A CB 0.861 19.797 19.000 -0.107 0.000 1.190 230 A HN 0.391 nan 8.150 nan 0.000 0.492 231 E N 0.278 120.409 120.200 -0.116 0.000 2.146 231 E HA 0.445 4.796 4.350 0.000 0.000 0.282 231 E C -1.765 174.706 176.600 -0.215 0.000 0.989 231 E CA 0.145 56.531 56.400 -0.024 0.000 0.799 231 E CB 1.080 30.623 29.700 -0.261 0.000 1.088 231 E HN 0.432 nan 8.360 nan 0.000 0.397 232 F N 2.322 122.350 119.950 0.130 0.000 2.375 232 F HA 0.245 4.773 4.527 0.001 0.000 0.361 232 F C -0.237 175.620 175.800 0.096 0.000 1.117 232 F CA -0.929 57.117 58.000 0.077 0.000 1.037 232 F CB 1.050 40.095 39.000 0.076 0.000 1.192 232 F HN 0.153 nan 8.300 nan 0.000 0.452 233 V N 4.446 124.423 119.914 0.107 0.000 2.432 233 V HA 0.380 4.500 4.120 0.000 0.000 0.275 233 V C -0.268 175.862 176.094 0.061 0.000 1.043 233 V CA -0.679 61.660 62.300 0.065 0.000 0.925 233 V CB 1.680 33.474 31.823 -0.050 0.000 0.985 233 V HN 0.491 nan 8.190 nan 0.000 0.466 234 V N 5.505 125.455 119.914 0.060 0.000 2.383 234 V HA 0.460 4.580 4.120 0.000 0.000 0.261 234 V C -0.074 176.027 176.094 0.010 0.000 0.987 234 V CA -0.262 62.061 62.300 0.038 0.000 0.853 234 V CB 1.095 32.953 31.823 0.057 0.000 1.095 234 V HN 1.050 nan 8.190 nan 0.000 0.461 235 D N 2.868 123.255 120.400 -0.023 0.000 2.582 235 D HA 0.235 4.876 4.640 0.000 0.000 0.246 235 D C 1.236 177.503 176.300 -0.055 0.000 1.334 235 D CA 0.400 54.361 54.000 -0.065 0.000 0.805 235 D CB 0.505 41.224 40.800 -0.136 0.000 1.087 235 D HN 0.980 nan 8.370 nan 0.000 0.499 236 G N 0.315 109.101 108.800 -0.023 0.000 2.180 236 G HA2 -0.140 3.820 3.960 0.000 0.000 0.263 236 G HA3 -0.140 3.820 3.960 0.000 0.000 0.263 236 G C 1.223 176.114 174.900 -0.016 0.000 0.989 236 G CA 0.708 45.802 45.100 -0.011 0.000 0.692 236 G HN 1.493 nan 8.290 nan 0.000 0.526 237 G N -2.787 105.993 108.800 -0.033 0.000 2.176 237 G HA2 -0.144 3.816 3.960 0.000 0.000 0.232 237 G HA3 -0.144 3.816 3.960 0.000 0.000 0.232 237 G C 1.230 176.107 174.900 -0.038 0.000 0.986 237 G CA 1.381 46.462 45.100 -0.030 0.000 0.643 237 G HN 1.388 nan 8.290 nan 0.000 0.522 238 T N 0.771 115.283 114.554 -0.069 0.000 2.607 238 T HA -0.155 4.195 4.350 0.000 0.000 0.267 238 T C 2.705 177.360 174.700 -0.076 0.000 1.049 238 T CA 3.178 65.228 62.100 -0.083 0.000 1.162 238 T CB -0.548 68.187 68.868 -0.222 0.000 0.863 238 T HN 1.277 nan 8.240 nan 0.000 0.424 239 V N 0.234 120.085 119.914 -0.105 0.000 3.305 239 V HA 0.286 4.407 4.120 0.000 0.000 0.269 239 V C 2.359 178.417 176.094 -0.060 0.000 1.157 239 V CA 1.008 63.257 62.300 -0.084 0.000 1.157 239 V CB -1.387 30.371 31.823 -0.108 0.000 0.772 239 V HN 0.428 nan 8.190 nan 0.000 0.498 240 A N 0.586 123.376 122.820 -0.050 0.000 2.119 240 A HA 0.520 4.841 4.320 0.000 0.000 0.216 240 A C 1.383 178.958 177.584 -0.016 0.000 1.152 240 A CA 0.942 52.958 52.037 -0.035 0.000 0.708 240 A CB -0.623 18.359 19.000 -0.030 0.000 0.805 240 A HN 0.814 nan 8.150 nan 0.000 0.460 241 G N -1.284 107.511 108.800 -0.008 0.000 2.511 241 G HA2 0.548 4.508 3.960 0.000 0.000 0.318 241 G HA3 0.548 4.508 3.960 0.000 0.000 0.318 241 G C -0.655 174.235 174.900 -0.016 0.000 1.210 241 G CA -0.808 44.300 45.100 0.014 0.000 0.969 241 G HN 0.170 nan 8.290 nan 0.000 0.484 242 L N 0.843 122.037 121.223 -0.048 0.000 2.371 242 L HA 0.491 4.831 4.340 0.000 0.000 0.272 242 L C 1.038 177.728 176.870 -0.299 0.000 1.124 242 L CA -0.767 53.961 54.840 -0.186 0.000 0.816 242 L CB 1.526 43.423 42.059 -0.271 0.000 1.129 242 L HN 0.588 nan 8.230 nan 0.000 0.448 243 A N 3.453 126.142 122.820 -0.219 0.000 2.444 243 A HA 0.214 4.534 4.320 0.000 0.000 0.287 243 A C -0.293 177.155 177.584 -0.226 0.000 1.195 243 A CA -0.160 51.795 52.037 -0.137 0.000 0.858 243 A CB -0.573 18.399 19.000 -0.046 0.000 1.117 243 A HN 0.628 nan 8.150 nan 0.000 0.521 244 H N 2.145 121.231 119.070 0.027 0.000 2.533 244 H HA 0.335 4.891 4.556 0.000 0.000 0.343 244 H C -0.092 175.248 175.328 0.021 0.000 1.160 244 H CA -0.666 55.395 56.048 0.021 0.000 1.218 244 H CB 1.318 31.091 29.762 0.017 0.000 1.566 244 H HN 0.678 nan 8.280 nan 0.000 0.522 245 N N 0.000 118.794 118.700 0.157 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.102 53.050 0.087 0.000 0.885 245 N CB 0.000 38.524 38.487 0.062 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667