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 3c7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE FTEGTDYMVL EKPIPNADKT LIKVFSYACP FCYKYDKAVT GPVSEKVKDI DATA SEQUENCE VAFTPFHLET KGEYGKQASE VFAVLINKDK AAGISLFDAN SQFKKAKFAY DATA SEQUENCE YAAYHDKKER WSDGKDPAAF IKTGLDAAGM SQADFEAALK EPAVQETLEK DATA SEQUENCE WKASYDVAKI QGVPAYVVNG KYLIYTKSIK SIDAMADLIR ELASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.899 175.800 0.164 0.000 0.967 1 F CA 0.000 58.073 58.000 0.121 0.000 1.383 1 F CB 0.000 39.092 39.000 0.153 0.000 1.145 2 T N 0.644 115.399 114.554 0.334 0.000 2.841 2 T HA 0.307 4.669 4.350 0.020 0.000 0.285 2 T C -0.756 173.870 174.700 -0.123 0.000 0.991 2 T CA -0.759 61.415 62.100 0.124 0.000 0.966 2 T CB 1.858 70.760 68.868 0.058 0.000 0.962 2 T HN 0.614 nan 8.240 nan 0.000 0.438 3 E N 1.431 121.415 120.200 -0.361 0.000 2.415 3 E HA 0.317 4.679 4.350 0.020 0.000 0.263 3 E C 1.265 177.706 176.600 -0.265 0.000 0.995 3 E CA 1.171 57.144 56.400 -0.711 0.000 0.915 3 E CB -0.041 29.412 29.700 -0.412 0.000 0.951 3 E HN 0.984 nan 8.360 nan 0.000 0.449 4 G N 2.821 111.528 108.800 -0.156 0.000 2.234 4 G HA2 -0.331 3.641 3.960 0.020 0.000 0.235 4 G HA3 -0.331 3.641 3.960 0.020 0.000 0.235 4 G C 0.851 175.721 174.900 -0.051 0.000 0.997 4 G CA 0.766 45.861 45.100 -0.008 0.000 0.623 4 G HN 0.690 nan 8.290 nan 0.000 0.514 5 T N -3.690 110.855 114.554 -0.016 0.000 3.125 5 T HA 0.248 4.610 4.350 0.020 0.000 0.252 5 T C 1.388 176.182 174.700 0.157 0.000 0.981 5 T CA 1.189 63.280 62.100 -0.014 0.000 1.069 5 T CB 0.237 69.107 68.868 0.004 0.000 1.091 5 T HN 0.051 nan 8.240 nan 0.000 0.460 6 D N 0.740 121.279 120.400 0.232 0.000 2.271 6 D HA 0.202 4.854 4.640 0.020 0.000 0.206 6 D C 0.251 176.806 176.300 0.426 0.000 0.967 6 D CA 0.789 54.995 54.000 0.344 0.000 0.867 6 D CB 0.528 41.586 40.800 0.430 0.000 0.960 6 D HN 0.614 nan 8.370 nan 0.000 0.509 7 Y N -0.532 119.928 120.300 0.266 0.000 2.689 7 Y HA 0.509 5.071 4.550 0.021 0.000 0.333 7 Y C -1.268 174.675 175.900 0.072 0.000 1.208 7 Y CA -1.723 56.409 58.100 0.053 0.000 1.055 7 Y CB 0.678 39.144 38.460 0.010 0.000 1.304 7 Y HN -0.234 nan 8.280 nan 0.000 0.455 8 M N 0.351 119.932 119.600 -0.031 0.000 2.631 8 M HA 0.838 5.330 4.480 0.020 0.000 0.288 8 M C -2.132 174.269 176.300 0.168 0.000 1.260 8 M CA -1.150 54.152 55.300 0.003 0.000 0.842 8 M CB 1.842 34.405 32.600 -0.063 0.000 1.743 8 M HN 0.364 nan 8.290 nan 0.000 0.461 9 V N 2.614 122.607 119.914 0.131 0.000 2.370 9 V HA 0.432 4.564 4.120 0.020 0.000 0.279 9 V C -0.105 175.976 176.094 -0.022 0.000 1.029 9 V CA -0.729 61.613 62.300 0.070 0.000 0.870 9 V CB 1.000 32.878 31.823 0.092 0.000 0.984 9 V HN 0.798 nan 8.190 nan 0.000 0.451 10 L N 3.721 124.896 121.223 -0.081 0.000 2.513 10 L HA 0.118 4.470 4.340 0.020 0.000 0.272 10 L C 1.665 178.498 176.870 -0.061 0.000 1.187 10 L CA 0.329 55.125 54.840 -0.073 0.000 0.895 10 L CB 0.366 42.369 42.059 -0.094 0.000 1.147 10 L HN 0.770 nan 8.230 nan 0.000 0.483 11 E N 2.918 123.098 120.200 -0.033 0.000 2.106 11 E HA -0.140 4.222 4.350 0.020 0.000 0.192 11 E C 0.680 177.265 176.600 -0.024 0.000 0.984 11 E CA 1.069 57.456 56.400 -0.021 0.000 0.806 11 E CB 0.328 30.024 29.700 -0.006 0.000 0.750 11 E HN 0.412 nan 8.360 nan 0.000 0.458 12 K N 1.387 121.773 120.400 -0.023 0.000 2.473 12 K HA 0.272 4.604 4.320 0.020 0.000 0.246 12 K C -2.683 173.898 176.600 -0.032 0.000 1.011 12 K CA -2.364 53.913 56.287 -0.018 0.000 0.984 12 K CB 1.395 33.896 32.500 0.001 0.000 1.250 12 K HN -0.103 nan 8.250 nan 0.000 0.454 13 P HA 0.027 nan 4.420 nan 0.000 0.271 13 P C -0.360 176.918 177.300 -0.037 0.000 1.233 13 P CA -0.112 62.947 63.100 -0.070 0.000 0.789 13 P CB 0.606 32.255 31.700 -0.087 0.000 0.951 14 I N 3.339 123.878 120.570 -0.051 0.000 2.452 14 I HA 0.152 4.334 4.170 0.020 0.000 0.287 14 I C -1.622 174.498 176.117 0.007 0.000 1.079 14 I CA -1.831 59.462 61.300 -0.011 0.000 1.387 14 I CB 0.421 38.369 38.000 -0.087 0.000 1.404 14 I HN 0.236 nan 8.210 nan 0.000 0.522 15 P HA 0.114 nan 4.420 nan 0.000 0.274 15 P C -0.694 176.641 177.300 0.058 0.000 1.237 15 P CA -0.292 62.832 63.100 0.040 0.000 0.793 15 P CB 0.305 32.032 31.700 0.045 0.000 0.977 16 N N -0.819 117.906 118.700 0.041 0.000 2.725 16 N HA -0.150 4.602 4.740 0.020 0.000 0.251 16 N C 0.044 175.589 175.510 0.058 0.000 1.031 16 N CA 0.701 53.779 53.050 0.047 0.000 0.720 16 N CB -1.692 36.827 38.487 0.053 0.000 0.930 16 N HN 0.571 nan 8.380 nan 0.000 0.543 17 A N -0.411 122.430 122.820 0.035 0.000 2.616 17 A HA 0.226 4.558 4.320 0.020 0.000 0.294 17 A C -0.265 177.328 177.584 0.015 0.000 1.091 17 A CA -0.494 51.556 52.037 0.022 0.000 0.971 17 A CB 0.499 19.487 19.000 -0.021 0.000 1.222 17 A HN 0.258 nan 8.150 nan 0.000 0.521 18 D N 1.879 122.293 120.400 0.023 0.000 2.493 18 D HA 0.155 4.807 4.640 0.020 0.000 0.240 18 D C 0.155 176.475 176.300 0.032 0.000 1.142 18 D CA 0.927 54.943 54.000 0.026 0.000 0.872 18 D CB 0.245 41.061 40.800 0.026 0.000 1.173 18 D HN 0.310 nan 8.370 nan 0.000 0.467 19 K N 0.062 120.483 120.400 0.035 0.000 3.257 19 K HA -0.171 4.162 4.320 0.020 0.000 0.270 19 K C -0.313 176.315 176.600 0.047 0.000 0.984 19 K CA 0.626 56.937 56.287 0.040 0.000 0.739 19 K CB -1.749 30.774 32.500 0.039 0.000 1.351 19 K HN 0.685 nan 8.250 nan 0.000 0.463 20 T N -2.185 112.393 114.554 0.040 0.000 2.906 20 T HA 0.626 4.988 4.350 0.020 0.000 0.295 20 T C -0.725 174.001 174.700 0.044 0.000 1.061 20 T CA -1.224 60.901 62.100 0.041 0.000 1.000 20 T CB 2.087 70.962 68.868 0.011 0.000 1.103 20 T HN 0.148 nan 8.240 nan 0.000 0.486 21 L N 2.815 124.086 121.223 0.080 0.000 2.301 21 L HA 0.613 4.966 4.340 0.020 0.000 0.278 21 L C -1.014 175.878 176.870 0.037 0.000 1.022 21 L CA -0.878 54.030 54.840 0.114 0.000 0.854 21 L CB 0.124 42.328 42.059 0.242 0.000 1.226 21 L HN 0.741 nan 8.230 nan 0.000 0.429 22 I N 4.603 125.126 120.570 -0.079 0.000 2.395 22 I HA 0.301 4.483 4.170 0.020 0.000 0.289 22 I C 0.134 176.144 176.117 -0.179 0.000 1.023 22 I CA -0.344 60.805 61.300 -0.251 0.000 1.350 22 I CB 1.043 38.725 38.000 -0.529 0.000 1.409 22 I HN 0.553 nan 8.210 nan 0.000 0.507 23 K N 6.741 127.007 120.400 -0.223 0.000 2.449 23 K HA 0.412 4.744 4.320 0.020 0.000 0.257 23 K C -1.305 175.219 176.600 -0.126 0.000 0.989 23 K CA -0.555 55.589 56.287 -0.239 0.000 0.916 23 K CB 1.311 33.718 32.500 -0.155 0.000 1.136 23 K HN 0.378 nan 8.250 nan 0.000 0.439 24 V N 6.472 126.297 119.914 -0.148 0.000 2.508 24 V HA 0.289 4.421 4.120 0.020 0.000 0.281 24 V C -0.143 175.983 176.094 0.053 0.000 1.041 24 V CA -0.137 62.141 62.300 -0.037 0.000 1.016 24 V CB -0.466 31.306 31.823 -0.085 0.000 0.984 24 V HN 0.661 nan 8.190 nan 0.000 0.478 25 F N 2.555 122.409 119.950 -0.160 0.000 2.685 25 F HA 0.867 5.407 4.527 0.021 0.000 0.315 25 F C -0.594 175.138 175.800 -0.114 0.000 1.126 25 F CA -1.297 56.659 58.000 -0.073 0.000 0.950 25 F CB 1.853 40.878 39.000 0.041 0.000 1.360 25 F HN 0.340 nan 8.300 nan 0.000 0.469 26 S N 0.423 116.015 115.700 -0.179 0.000 2.547 26 S HA 0.360 4.842 4.470 0.020 0.000 0.281 26 S C 0.221 174.953 174.600 0.218 0.000 1.118 26 S CA -0.326 57.698 58.200 -0.293 0.000 0.947 26 S CB 0.678 63.702 63.200 -0.294 0.000 1.053 26 S HN 1.025 nan 8.310 nan 0.000 0.482 27 Y N 3.106 123.622 120.300 0.360 0.000 2.315 27 Y HA 0.101 4.664 4.550 0.020 0.000 0.288 27 Y C 1.638 177.702 175.900 0.272 0.000 1.154 27 Y CA 1.487 59.776 58.100 0.314 0.000 1.229 27 Y CB -0.712 37.859 38.460 0.184 0.000 0.980 27 Y HN 0.614 nan 8.280 nan 0.000 0.540 28 A N -0.469 121.780 122.820 -0.952 0.000 2.275 28 A HA 0.167 4.499 4.320 0.020 0.000 0.212 28 A C 0.583 178.051 177.584 -0.193 0.000 1.201 28 A CA 0.268 51.582 52.037 -1.205 0.000 0.843 28 A CB -1.047 17.085 19.000 -1.447 0.000 0.873 28 A HN 0.551 nan 8.150 nan 0.000 0.492 29 C N 1.482 120.868 119.300 0.144 0.000 2.265 29 C HA 0.537 5.009 4.460 0.020 0.000 0.332 29 C C -0.828 174.298 174.990 0.228 0.000 1.248 29 C CA -1.912 57.228 59.018 0.203 0.000 1.727 29 C CB 0.922 28.744 27.740 0.137 0.000 2.348 29 C HN 0.395 nan 8.230 nan 0.000 0.519 30 P HA -0.099 nan 4.420 nan 0.000 0.217 30 P C 1.344 178.800 177.300 0.260 0.000 1.150 30 P CA 1.532 64.646 63.100 0.023 0.000 0.832 30 P CB -0.060 31.769 31.700 0.214 0.000 0.787 31 F N 0.078 120.077 119.950 0.083 0.000 2.259 31 F HA -0.072 4.467 4.527 0.020 0.000 0.298 31 F C 2.603 178.562 175.800 0.264 0.000 1.088 31 F CA -0.349 57.771 58.000 0.200 0.000 1.358 31 F CB -1.715 37.430 39.000 0.241 0.000 1.040 31 F HN 0.019 nan 8.300 nan 0.000 0.505 32 C N -0.966 118.549 119.300 0.357 0.000 2.413 32 C HA -0.236 4.236 4.460 0.020 0.000 0.276 32 C C 2.662 177.710 174.990 0.097 0.000 1.248 32 C CA 0.727 59.926 59.018 0.303 0.000 1.742 32 C CB -1.278 26.725 27.740 0.437 0.000 2.017 32 C HN 0.468 nan 8.230 nan 0.000 0.481 33 Y N 2.097 122.125 120.300 -0.453 0.000 2.145 33 Y HA -0.141 4.420 4.550 0.020 0.000 0.286 33 Y C 2.318 178.040 175.900 -0.298 0.000 1.145 33 Y CA 1.575 59.129 58.100 -0.911 0.000 1.148 33 Y CB -0.787 37.133 38.460 -0.901 0.000 0.981 33 Y HN 0.334 nan 8.280 nan 0.000 0.507 34 K N -1.143 119.182 120.400 -0.125 0.000 2.009 34 K HA -0.237 4.096 4.320 0.020 0.000 0.210 34 K C 1.998 178.491 176.600 -0.180 0.000 1.049 34 K CA 2.151 58.294 56.287 -0.240 0.000 0.929 34 K CB -0.589 31.726 32.500 -0.309 0.000 0.714 34 K HN 0.294 nan 8.250 nan 0.000 0.440 35 Y N 0.872 121.155 120.300 -0.028 0.000 2.293 35 Y HA -0.173 4.389 4.550 0.019 0.000 0.291 35 Y C 2.011 177.984 175.900 0.122 0.000 1.137 35 Y CA 1.183 59.318 58.100 0.059 0.000 1.202 35 Y CB -0.185 38.383 38.460 0.180 0.000 0.990 35 Y HN 0.131 nan 8.280 nan 0.000 0.537 36 D N -0.214 120.354 120.400 0.280 0.000 2.224 36 D HA -0.105 4.547 4.640 0.020 0.000 0.205 36 D C 1.738 178.264 176.300 0.376 0.000 0.965 36 D CA 1.095 55.290 54.000 0.324 0.000 0.852 36 D CB 0.071 41.046 40.800 0.291 0.000 0.947 36 D HN 0.193 nan 8.370 nan 0.000 0.494 37 K N -0.677 119.861 120.400 0.230 0.000 2.167 37 K HA 0.122 4.454 4.320 0.020 0.000 0.203 37 K C 1.672 178.279 176.600 0.012 0.000 1.052 37 K CA 0.959 57.320 56.287 0.123 0.000 0.956 37 K CB 0.281 32.748 32.500 -0.055 0.000 0.735 37 K HN 0.056 nan 8.250 nan 0.000 0.451 38 A N -0.150 122.651 122.820 -0.031 0.000 2.055 38 A HA 0.127 4.460 4.320 0.020 0.000 0.205 38 A C 1.759 179.303 177.584 -0.067 0.000 1.235 38 A CA 0.247 52.228 52.037 -0.092 0.000 0.822 38 A CB 0.619 19.503 19.000 -0.194 0.000 0.903 38 A HN 0.036 nan 8.150 nan 0.000 0.473 39 V N -1.845 118.062 119.914 -0.011 0.000 3.159 39 V HA -0.037 4.095 4.120 0.020 0.000 0.234 39 V C 2.314 178.383 176.094 -0.042 0.000 1.313 39 V CA 1.598 63.884 62.300 -0.023 0.000 1.271 39 V CB -0.035 31.801 31.823 0.021 0.000 1.053 39 V HN 0.448 nan 8.190 nan 0.000 0.476 40 T N 0.799 115.392 114.554 0.065 0.000 2.635 40 T HA -0.189 4.173 4.350 0.020 0.000 0.267 40 T C 1.809 176.327 174.700 -0.303 0.000 1.040 40 T CA 2.111 64.242 62.100 0.051 0.000 1.156 40 T CB -0.667 68.368 68.868 0.278 0.000 0.863 40 T HN 0.585 nan 8.240 nan 0.000 0.430 41 G N 2.285 110.868 108.800 -0.361 0.000 2.453 41 G HA2 -0.126 3.846 3.960 0.020 0.000 0.215 41 G HA3 -0.126 3.846 3.960 0.020 0.000 0.215 41 G C -0.682 173.813 174.900 -0.675 0.000 1.201 41 G CA 0.679 45.241 45.100 -0.897 0.000 0.784 41 G HN 0.398 nan 8.290 nan 0.000 0.545 42 P HA -0.065 nan 4.420 nan 0.000 0.216 42 P C 2.140 179.297 177.300 -0.239 0.000 1.153 42 P CA 0.947 63.898 63.100 -0.249 0.000 0.858 42 P CB -0.121 31.484 31.700 -0.159 0.000 0.789 43 V N 0.306 120.080 119.914 -0.233 0.000 2.307 43 V HA -0.231 3.901 4.120 0.020 0.000 0.245 43 V C 2.551 178.531 176.094 -0.189 0.000 1.045 43 V CA 2.477 64.666 62.300 -0.186 0.000 1.024 43 V CB -1.658 30.058 31.823 -0.178 0.000 0.651 43 V HN 0.258 nan 8.190 nan 0.000 0.449 44 S N 0.487 116.014 115.700 -0.288 0.000 2.382 44 S HA -0.266 4.216 4.470 0.020 0.000 0.228 44 S C 1.893 176.390 174.600 -0.172 0.000 1.027 44 S CA 1.645 59.715 58.200 -0.217 0.000 0.991 44 S CB -0.443 62.500 63.200 -0.428 0.000 0.823 44 S HN 0.626 nan 8.310 nan 0.000 0.469 45 E N 1.989 122.012 120.200 -0.295 0.000 2.077 45 E HA -0.101 4.261 4.350 0.020 0.000 0.193 45 E C 1.918 178.465 176.600 -0.088 0.000 0.989 45 E CA 1.437 57.736 56.400 -0.168 0.000 0.800 45 E CB -0.358 29.216 29.700 -0.209 0.000 0.746 45 E HN 0.641 nan 8.360 nan 0.000 0.452 46 K N -0.418 119.922 120.400 -0.101 0.000 2.148 46 K HA -0.056 4.276 4.320 0.020 0.000 0.204 46 K C 1.658 178.236 176.600 -0.036 0.000 1.050 46 K CA 1.353 57.602 56.287 -0.063 0.000 0.942 46 K CB 0.121 32.578 32.500 -0.071 0.000 0.724 46 K HN 0.262 nan 8.250 nan 0.000 0.446 47 V N -1.088 118.809 119.914 -0.029 0.000 3.376 47 V HA 0.095 4.227 4.120 0.020 0.000 0.313 47 V C 1.445 177.558 176.094 0.032 0.000 1.393 47 V CA -0.134 62.166 62.300 -0.001 0.000 1.125 47 V CB -0.111 31.710 31.823 -0.004 0.000 1.037 47 V HN 0.170 nan 8.190 nan 0.000 0.440 48 K N 2.017 122.440 120.400 0.039 0.000 2.360 48 K HA -0.188 4.144 4.320 0.020 0.000 0.201 48 K C 1.394 178.031 176.600 0.061 0.000 1.046 48 K CA 1.819 58.150 56.287 0.074 0.000 0.945 48 K CB -0.484 32.064 32.500 0.081 0.000 0.750 48 K HN 0.677 nan 8.250 nan 0.000 0.464 49 D N 1.802 122.226 120.400 0.039 0.000 2.277 49 D HA -0.118 4.535 4.640 0.020 0.000 0.208 49 D C 1.913 178.232 176.300 0.032 0.000 0.962 49 D CA 0.874 54.894 54.000 0.033 0.000 0.865 49 D CB -0.084 40.728 40.800 0.021 0.000 0.939 49 D HN 0.648 nan 8.370 nan 0.000 0.510 50 I N -1.471 119.119 120.570 0.033 0.000 3.883 50 I HA 0.183 4.365 4.170 0.020 0.000 0.305 50 I C 0.263 176.404 176.117 0.041 0.000 1.247 50 I CA -0.431 60.887 61.300 0.029 0.000 1.350 50 I CB 0.992 39.001 38.000 0.014 0.000 1.194 50 I HN -0.123 nan 8.210 nan 0.000 0.441 51 V N -0.206 119.743 119.914 0.058 0.000 2.808 51 V HA 0.889 5.021 4.120 0.020 0.000 0.308 51 V C -0.192 175.973 176.094 0.118 0.000 1.099 51 V CA -0.829 61.517 62.300 0.077 0.000 0.920 51 V CB 1.237 33.103 31.823 0.073 0.000 1.014 51 V HN 0.218 nan 8.190 nan 0.000 0.425 52 A N 4.386 127.276 122.820 0.117 0.000 2.362 52 A HA 0.681 5.013 4.320 0.020 0.000 0.276 52 A C -0.522 177.181 177.584 0.198 0.000 1.153 52 A CA -0.312 51.815 52.037 0.150 0.000 0.813 52 A CB 0.114 19.177 19.000 0.105 0.000 1.081 52 A HN 1.287 nan 8.150 nan 0.000 0.507 53 F N 3.235 123.265 119.950 0.134 0.000 2.543 53 F HA 0.373 4.910 4.527 0.016 0.000 0.375 53 F C 0.254 176.118 175.800 0.108 0.000 1.075 53 F CA 0.797 58.895 58.000 0.162 0.000 1.225 53 F CB 0.692 39.870 39.000 0.298 0.000 1.099 53 F HN 0.399 nan 8.300 nan 0.000 0.561 54 T N 7.892 122.039 114.554 -0.677 0.000 3.133 54 T HA 0.262 4.624 4.350 0.020 0.000 0.368 54 T C -2.733 171.703 174.700 -0.440 0.000 1.190 54 T CA -1.132 60.738 62.100 -0.383 0.000 1.282 54 T CB 0.896 69.736 68.868 -0.046 0.000 1.042 54 T HN 0.271 nan 8.240 nan 0.000 0.536 55 P HA 0.326 nan 4.420 nan 0.000 0.268 55 P C -0.890 176.371 177.300 -0.064 0.000 1.204 55 P CA -0.339 62.556 63.100 -0.342 0.000 0.768 55 P CB 0.294 31.752 31.700 -0.405 0.000 0.842 56 F N 2.145 121.806 119.950 -0.481 0.000 2.460 56 F HA 0.272 4.810 4.527 0.018 0.000 0.341 56 F C 0.709 175.967 175.800 -0.903 0.000 1.130 56 F CA -0.584 56.782 58.000 -1.057 0.000 0.962 56 F CB 0.747 39.468 39.000 -0.465 0.000 1.171 56 F HN 0.334 nan 8.300 nan 0.000 0.436 57 H N 4.331 122.519 119.070 -1.471 0.000 2.525 57 H HA 0.335 4.903 4.556 0.020 0.000 0.339 57 H C -1.005 174.099 175.328 -0.374 0.000 1.109 57 H CA -0.718 54.814 56.048 -0.860 0.000 1.352 57 H CB 1.847 31.266 29.762 -0.572 0.000 1.461 57 H HN 0.558 nan 8.280 nan 0.000 0.533 58 L N 5.485 126.193 121.223 -0.858 0.000 2.268 58 L HA 0.114 4.466 4.340 0.020 0.000 0.289 58 L C 1.315 177.967 176.870 -0.363 0.000 1.064 58 L CA -0.013 54.568 54.840 -0.431 0.000 0.824 58 L CB 0.421 42.270 42.059 -0.350 0.000 1.202 58 L HN 0.772 nan 8.230 nan 0.000 0.433 59 E N 0.628 120.794 120.200 -0.055 0.000 2.427 59 E HA -0.125 4.237 4.350 0.020 0.000 0.196 59 E C 0.781 177.396 176.600 0.025 0.000 1.028 59 E CA 1.033 57.468 56.400 0.058 0.000 0.864 59 E CB -0.124 29.642 29.700 0.110 0.000 0.813 59 E HN 0.751 nan 8.360 nan 0.000 0.514 60 T N -1.747 112.820 114.554 0.022 0.000 3.100 60 T HA 0.064 4.426 4.350 0.020 0.000 0.253 60 T C 0.676 175.380 174.700 0.008 0.000 1.118 60 T CA -0.164 61.965 62.100 0.048 0.000 1.058 60 T CB 0.080 69.055 68.868 0.180 0.000 0.953 60 T HN -0.007 nan 8.240 nan 0.000 0.515 61 K N 1.159 121.531 120.400 -0.046 0.000 2.156 61 K HA 0.510 4.843 4.320 0.020 0.000 0.271 61 K C 0.525 177.074 176.600 -0.085 0.000 0.995 61 K CA 0.187 56.421 56.287 -0.087 0.000 0.890 61 K CB 0.699 33.103 32.500 -0.160 0.000 1.073 61 K HN 0.423 nan 8.250 nan 0.000 0.454 62 G N 2.626 111.376 108.800 -0.082 0.000 2.814 62 G HA2 -0.227 3.745 3.960 0.020 0.000 0.677 62 G HA3 -0.227 3.745 3.960 0.020 0.000 0.677 62 G C 0.101 174.998 174.900 -0.005 0.000 1.429 62 G CA -0.140 44.940 45.100 -0.035 0.000 0.868 62 G HN 0.803 nan 8.290 nan 0.000 0.553 63 E N -0.551 119.641 120.200 -0.013 0.000 2.427 63 E HA 0.101 4.463 4.350 0.020 0.000 0.196 63 E C 0.653 176.858 176.600 -0.657 0.000 1.028 63 E CA 1.018 57.239 56.400 -0.298 0.000 0.864 63 E CB 0.056 29.555 29.700 -0.335 0.000 0.813 63 E HN 0.502 nan 8.360 nan 0.000 0.514 64 Y N -1.474 118.674 120.300 -0.253 0.000 2.721 64 Y HA 0.301 4.863 4.550 0.021 0.000 0.251 64 Y C 1.629 177.152 175.900 -0.629 0.000 1.136 64 Y CA -0.467 57.172 58.100 -0.768 0.000 1.142 64 Y CB 0.596 37.873 38.460 -1.973 0.000 1.212 64 Y HN -0.004 nan 8.280 nan 0.000 0.565 65 G N 0.644 109.422 108.800 -0.036 0.000 2.469 65 G HA2 -0.365 3.607 3.960 0.020 0.000 0.219 65 G HA3 -0.365 3.607 3.960 0.020 0.000 0.219 65 G C 1.789 176.710 174.900 0.035 0.000 1.150 65 G CA 1.492 46.672 45.100 0.133 0.000 0.763 65 G HN 0.276 nan 8.290 nan 0.000 0.561 66 K N 0.326 120.697 120.400 -0.049 0.000 2.025 66 K HA -0.033 4.299 4.320 0.020 0.000 0.207 66 K C 2.571 179.132 176.600 -0.065 0.000 1.049 66 K CA 1.464 57.736 56.287 -0.026 0.000 0.933 66 K CB -0.431 32.047 32.500 -0.036 0.000 0.714 66 K HN 0.263 nan 8.250 nan 0.000 0.438 67 Q N 0.028 119.732 119.800 -0.159 0.000 2.084 67 Q HA 0.035 4.387 4.340 0.020 0.000 0.202 67 Q C 2.064 177.920 176.000 -0.240 0.000 0.978 67 Q CA 1.945 57.656 55.803 -0.154 0.000 0.844 67 Q CB -0.509 28.113 28.738 -0.193 0.000 0.898 67 Q HN 0.448 nan 8.270 nan 0.000 0.426 68 A N -0.198 122.349 122.820 -0.456 0.000 1.902 68 A HA -0.191 4.141 4.320 0.020 0.000 0.217 68 A C 2.286 179.391 177.584 -0.798 0.000 1.181 68 A CA 1.740 53.252 52.037 -0.876 0.000 0.623 68 A CB -0.743 17.623 19.000 -1.057 0.000 0.818 68 A HN 0.311 nan 8.150 nan 0.000 0.443 69 S N -0.230 115.315 115.700 -0.258 0.000 2.370 69 S HA -0.201 4.281 4.470 0.020 0.000 0.226 69 S C 1.863 176.581 174.600 0.197 0.000 1.033 69 S CA 1.684 60.004 58.200 0.199 0.000 1.011 69 S CB -0.343 63.086 63.200 0.382 0.000 0.852 69 S HN 0.712 nan 8.310 nan 0.000 0.457 70 E N 0.387 120.634 120.200 0.078 0.000 2.051 70 E HA -0.121 4.242 4.350 0.020 0.000 0.192 70 E C 2.161 178.925 176.600 0.273 0.000 0.991 70 E CA 1.318 57.812 56.400 0.156 0.000 0.799 70 E CB -0.263 29.576 29.700 0.231 0.000 0.748 70 E HN 0.262 nan 8.360 nan 0.000 0.449 71 V N 0.953 120.922 119.914 0.092 0.000 2.295 71 V HA -0.247 3.885 4.120 0.020 0.000 0.246 71 V C 2.041 178.270 176.094 0.226 0.000 1.049 71 V CA 1.680 63.993 62.300 0.023 0.000 1.024 71 V CB -0.533 31.096 31.823 -0.323 0.000 0.648 71 V HN 0.173 nan 8.190 nan 0.000 0.447 72 F N 0.902 121.016 119.950 0.274 0.000 2.134 72 F HA -0.064 4.474 4.527 0.019 0.000 0.299 72 F C 2.455 178.489 175.800 0.391 0.000 1.097 72 F CA 0.863 59.140 58.000 0.462 0.000 1.264 72 F CB -1.548 37.789 39.000 0.562 0.000 1.001 72 F HN 0.112 nan 8.300 nan 0.000 0.479 73 A N -0.012 123.065 122.820 0.429 0.000 1.902 73 A HA -0.110 4.222 4.320 0.020 0.000 0.217 73 A C 2.472 180.078 177.584 0.037 0.000 1.181 73 A CA 1.868 53.897 52.037 -0.013 0.000 0.623 73 A CB -1.219 17.580 19.000 -0.336 0.000 0.818 73 A HN 0.172 nan 8.150 nan 0.000 0.443 74 V N 0.090 120.085 119.914 0.134 0.000 2.295 74 V HA -0.254 3.878 4.120 0.020 0.000 0.246 74 V C 2.565 178.752 176.094 0.156 0.000 1.049 74 V CA 2.079 64.457 62.300 0.130 0.000 1.024 74 V CB -0.678 31.289 31.823 0.240 0.000 0.648 74 V HN 0.576 nan 8.190 nan 0.000 0.447 75 L N -1.003 120.369 121.223 0.248 0.000 2.109 75 L HA -0.095 4.257 4.340 0.020 0.000 0.207 75 L C 2.315 179.309 176.870 0.207 0.000 1.086 75 L CA 1.296 56.288 54.840 0.254 0.000 0.760 75 L CB -0.452 41.820 42.059 0.354 0.000 0.910 75 L HN 0.256 nan 8.230 nan 0.000 0.437 76 I N 0.032 120.699 120.570 0.161 0.000 2.179 76 I HA -0.299 3.883 4.170 0.020 0.000 0.242 76 I C 2.333 178.456 176.117 0.010 0.000 1.088 76 I CA 1.232 62.531 61.300 -0.001 0.000 1.357 76 I CB -0.382 37.544 38.000 -0.122 0.000 1.051 76 I HN 0.355 nan 8.210 nan 0.000 0.409 77 N N 0.776 119.480 118.700 0.007 0.000 2.166 77 N HA -0.222 4.530 4.740 0.020 0.000 0.186 77 N C 1.849 177.368 175.510 0.015 0.000 1.019 77 N CA 1.247 54.290 53.050 -0.011 0.000 0.856 77 N CB -0.152 38.308 38.487 -0.044 0.000 0.993 77 N HN 0.373 nan 8.380 nan 0.000 0.426 78 K N 1.029 121.454 120.400 0.042 0.000 2.026 78 K HA -0.131 4.201 4.320 0.020 0.000 0.208 78 K C 1.212 177.845 176.600 0.054 0.000 1.048 78 K CA 1.413 57.730 56.287 0.050 0.000 0.929 78 K CB 0.090 32.632 32.500 0.070 0.000 0.713 78 K HN 0.014 nan 8.250 nan 0.000 0.439 79 D N 0.702 121.145 120.400 0.072 0.000 2.104 79 D HA -0.159 4.494 4.640 0.020 0.000 0.194 79 D C 1.802 178.133 176.300 0.052 0.000 0.994 79 D CA 1.271 55.315 54.000 0.073 0.000 0.830 79 D CB -0.033 40.825 40.800 0.098 0.000 0.959 79 D HN 0.233 nan 8.370 nan 0.000 0.452 80 K N 0.507 120.929 120.400 0.036 0.000 2.063 80 K HA -0.083 4.249 4.320 0.020 0.000 0.208 80 K C 2.120 178.736 176.600 0.026 0.000 1.048 80 K CA 1.187 57.491 56.287 0.028 0.000 0.928 80 K CB -0.122 32.386 32.500 0.013 0.000 0.713 80 K HN 0.032 nan 8.250 nan 0.000 0.442 81 A N 1.080 123.913 122.820 0.021 0.000 2.019 81 A HA -0.071 4.261 4.320 0.020 0.000 0.219 81 A C 2.116 179.715 177.584 0.024 0.000 1.164 81 A CA 1.755 53.803 52.037 0.018 0.000 0.644 81 A CB -0.364 18.643 19.000 0.012 0.000 0.805 81 A HN 0.339 nan 8.150 nan 0.000 0.449 82 A N -1.747 121.092 122.820 0.031 0.000 2.275 82 A HA 0.436 4.768 4.320 0.020 0.000 0.212 82 A C 1.650 179.257 177.584 0.038 0.000 1.201 82 A CA 1.028 53.085 52.037 0.034 0.000 0.843 82 A CB -0.888 18.135 19.000 0.039 0.000 0.873 82 A HN 1.838 nan 8.150 nan 0.000 0.492 83 G N -0.353 108.470 108.800 0.040 0.000 2.198 83 G HA2 -0.233 3.739 3.960 0.020 0.000 0.260 83 G HA3 -0.233 3.739 3.960 0.020 0.000 0.260 83 G C -0.025 174.907 174.900 0.055 0.000 1.025 83 G CA 0.455 45.582 45.100 0.045 0.000 0.769 83 G HN 0.504 nan 8.290 nan 0.000 0.507 84 I N 1.411 122.017 120.570 0.060 0.000 2.321 84 I HA 0.288 4.470 4.170 0.020 0.000 0.291 84 I C 0.873 177.039 176.117 0.083 0.000 0.998 84 I CA -0.597 60.746 61.300 0.071 0.000 1.227 84 I CB 1.559 39.602 38.000 0.072 0.000 1.368 84 I HN 0.081 nan 8.210 nan 0.000 0.466 85 S N 6.059 121.818 115.700 0.099 0.000 2.568 85 S HA 0.163 4.645 4.470 0.020 0.000 0.282 85 S C 1.279 175.930 174.600 0.085 0.000 1.338 85 S CA -0.474 57.799 58.200 0.122 0.000 1.045 85 S CB 0.732 64.039 63.200 0.179 0.000 0.873 85 S HN 0.479 nan 8.310 nan 0.000 0.516 86 L N 1.460 122.675 121.223 -0.012 0.000 2.622 86 L HA 0.024 4.376 4.340 0.020 0.000 0.233 86 L C 0.545 177.218 176.870 -0.328 0.000 1.156 86 L CA 0.871 55.641 54.840 -0.118 0.000 0.866 86 L CB -0.470 41.511 42.059 -0.130 0.000 0.980 86 L HN 0.615 nan 8.230 nan 0.000 0.448 87 F N -1.896 118.155 119.950 0.167 0.000 2.682 87 F HA 0.167 4.705 4.527 0.018 0.000 0.308 87 F C 1.227 177.080 175.800 0.089 0.000 1.093 87 F CA -0.859 57.208 58.000 0.111 0.000 1.244 87 F CB -0.002 39.017 39.000 0.033 0.000 1.052 87 F HN -0.040 nan 8.300 nan 0.000 0.573 88 D N 0.961 121.485 120.400 0.207 0.000 2.399 88 D HA 0.100 4.752 4.640 0.020 0.000 0.241 88 D C 1.455 177.825 176.300 0.115 0.000 1.133 88 D CA 0.496 54.582 54.000 0.143 0.000 0.890 88 D CB 1.733 42.602 40.800 0.114 0.000 1.201 88 D HN 0.209 nan 8.370 nan 0.000 0.432 89 A N 4.203 127.074 122.820 0.086 0.000 2.024 89 A HA -0.195 4.137 4.320 0.020 0.000 0.220 89 A C 1.528 179.148 177.584 0.060 0.000 1.164 89 A CA 1.130 53.204 52.037 0.063 0.000 0.643 89 A CB -0.147 18.879 19.000 0.043 0.000 0.806 89 A HN 0.625 nan 8.150 nan 0.000 0.451 90 N N -0.082 118.657 118.700 0.065 0.000 2.336 90 N HA 0.023 4.775 4.740 0.020 0.000 0.189 90 N C 0.328 175.884 175.510 0.075 0.000 1.113 90 N CA 0.422 53.509 53.050 0.061 0.000 0.858 90 N CB 0.130 38.649 38.487 0.054 0.000 0.970 90 N HN 0.331 nan 8.380 nan 0.000 0.471 91 S N 0.844 116.600 115.700 0.093 0.000 2.498 91 S HA 0.064 4.546 4.470 0.020 0.000 0.281 91 S C 1.286 175.958 174.600 0.119 0.000 1.265 91 S CA -0.286 57.986 58.200 0.119 0.000 1.071 91 S CB 0.891 64.176 63.200 0.141 0.000 0.894 91 S HN 0.182 nan 8.310 nan 0.000 0.491 92 Q N 3.435 123.314 119.800 0.131 0.000 2.119 92 Q HA -0.078 4.274 4.340 0.020 0.000 0.201 92 Q C 1.472 177.570 176.000 0.163 0.000 0.972 92 Q CA 1.464 57.340 55.803 0.121 0.000 0.847 92 Q CB -0.204 28.604 28.738 0.116 0.000 0.903 92 Q HN 0.969 nan 8.270 nan 0.000 0.433 93 F N 2.090 122.092 119.950 0.087 0.000 2.095 93 F HA -0.242 4.295 4.527 0.018 0.000 0.298 93 F C 2.204 178.040 175.800 0.061 0.000 1.104 93 F CA 1.769 59.831 58.000 0.104 0.000 1.232 93 F CB -0.148 38.895 39.000 0.072 0.000 0.987 93 F HN -0.162 nan 8.300 nan 0.000 0.475 94 K N 0.501 120.822 120.400 -0.132 0.000 2.063 94 K HA -0.233 4.099 4.320 0.020 0.000 0.208 94 K C 2.143 178.734 176.600 -0.015 0.000 1.048 94 K CA 1.918 58.114 56.287 -0.152 0.000 0.928 94 K CB -0.162 32.405 32.500 0.110 0.000 0.713 94 K HN 0.306 nan 8.250 nan 0.000 0.442 95 K N -0.108 120.304 120.400 0.019 0.000 2.026 95 K HA -0.116 4.216 4.320 0.020 0.000 0.208 95 K C 2.203 178.780 176.600 -0.038 0.000 1.048 95 K CA 1.302 57.609 56.287 0.032 0.000 0.929 95 K CB -0.177 32.333 32.500 0.018 0.000 0.713 95 K HN 0.213 nan 8.250 nan 0.000 0.439 96 A N 1.925 124.696 122.820 -0.082 0.000 1.902 96 A HA -0.216 4.116 4.320 0.020 0.000 0.217 96 A C 2.080 179.609 177.584 -0.092 0.000 1.181 96 A CA 1.691 53.644 52.037 -0.139 0.000 0.623 96 A CB -0.401 18.614 19.000 0.025 0.000 0.818 96 A HN 0.243 nan 8.150 nan 0.000 0.443 97 K N -1.431 118.848 120.400 -0.202 0.000 2.032 97 K HA -0.158 4.174 4.320 0.020 0.000 0.209 97 K C 1.598 177.934 176.600 -0.440 0.000 1.048 97 K CA 1.832 57.845 56.287 -0.458 0.000 0.927 97 K CB -0.329 31.448 32.500 -1.205 0.000 0.712 97 K HN 0.373 nan 8.250 nan 0.000 0.441 98 F N 0.684 120.566 119.950 -0.113 0.000 2.325 98 F HA 0.014 4.552 4.527 0.018 0.000 0.299 98 F C 2.346 178.169 175.800 0.038 0.000 1.090 98 F CA 0.889 58.930 58.000 0.068 0.000 1.392 98 F CB -0.389 38.686 39.000 0.125 0.000 1.053 98 F HN 0.142 nan 8.300 nan 0.000 0.521 99 A N -0.694 122.164 122.820 0.063 0.000 1.902 99 A HA -0.205 4.127 4.320 0.020 0.000 0.217 99 A C 1.912 179.481 177.584 -0.025 0.000 1.181 99 A CA 1.513 53.519 52.037 -0.052 0.000 0.623 99 A CB -1.183 17.664 19.000 -0.254 0.000 0.818 99 A HN 0.367 nan 8.150 nan 0.000 0.443 100 Y N -1.666 118.653 120.300 0.031 0.000 2.200 100 Y HA -0.168 4.394 4.550 0.020 0.000 0.290 100 Y C 2.350 178.428 175.900 0.298 0.000 1.137 100 Y CA 1.090 59.262 58.100 0.119 0.000 1.163 100 Y CB -0.913 37.545 38.460 -0.004 0.000 0.988 100 Y HN 0.388 nan 8.280 nan 0.000 0.518 101 Y N -0.635 119.812 120.300 0.244 0.000 2.145 101 Y HA -0.224 4.338 4.550 0.020 0.000 0.286 101 Y C 2.576 178.448 175.900 -0.048 0.000 1.145 101 Y CA 0.712 58.775 58.100 -0.062 0.000 1.148 101 Y CB -1.267 36.694 38.460 -0.832 0.000 0.981 101 Y HN 0.080 nan 8.280 nan 0.000 0.507 102 A N -0.142 122.808 122.820 0.217 0.000 1.877 102 A HA -0.107 4.225 4.320 0.020 0.000 0.216 102 A C 2.514 180.255 177.584 0.261 0.000 1.186 102 A CA 2.016 54.223 52.037 0.283 0.000 0.620 102 A CB -1.251 17.905 19.000 0.259 0.000 0.822 102 A HN 0.388 nan 8.150 nan 0.000 0.443 103 A N -1.487 121.489 122.820 0.259 0.000 1.858 103 A HA -0.122 4.210 4.320 0.020 0.000 0.216 103 A C 2.212 179.889 177.584 0.155 0.000 1.190 103 A CA 1.751 53.898 52.037 0.182 0.000 0.617 103 A CB -0.906 18.266 19.000 0.287 0.000 0.827 103 A HN 0.714 nan 8.150 nan 0.000 0.443 104 Y N -0.224 120.218 120.300 0.236 0.000 2.133 104 Y HA -0.198 4.364 4.550 0.020 0.000 0.287 104 Y C 2.615 178.501 175.900 -0.023 0.000 1.134 104 Y CA 2.312 60.486 58.100 0.122 0.000 1.133 104 Y CB -0.184 38.421 38.460 0.241 0.000 0.987 104 Y HN 0.478 nan 8.280 nan 0.000 0.502 105 H N -1.309 118.031 119.070 0.449 0.000 2.418 105 H HA 0.002 4.569 4.556 0.020 0.000 0.300 105 H C 1.284 176.772 175.328 0.266 0.000 1.041 105 H CA 1.304 57.585 56.048 0.388 0.000 1.364 105 H CB 0.061 30.165 29.762 0.571 0.000 1.439 105 H HN 0.411 nan 8.280 nan 0.000 0.540 106 D N 0.827 121.459 120.400 0.387 0.000 2.201 106 D HA -0.019 4.633 4.640 0.020 0.000 0.209 106 D C 1.603 177.983 176.300 0.133 0.000 0.961 106 D CA 0.782 54.941 54.000 0.266 0.000 0.861 106 D CB 0.249 41.224 40.800 0.292 0.000 0.997 106 D HN 0.279 nan 8.370 nan 0.000 0.486 107 K N 0.309 120.760 120.400 0.085 0.000 2.367 107 K HA 0.072 4.404 4.320 0.020 0.000 0.194 107 K C 0.029 176.584 176.600 -0.075 0.000 1.027 107 K CA -0.086 56.202 56.287 0.001 0.000 1.075 107 K CB 0.804 33.291 32.500 -0.020 0.000 0.845 107 K HN -0.192 nan 8.250 nan 0.000 0.529 108 K N 1.112 121.448 120.400 -0.106 0.000 3.160 108 K HA -0.186 4.146 4.320 0.020 0.000 0.280 108 K C -0.314 176.117 176.600 -0.283 0.000 1.154 108 K CA 0.745 56.907 56.287 -0.209 0.000 0.822 108 K CB -1.862 30.558 32.500 -0.132 0.000 1.239 108 K HN 0.314 nan 8.250 nan 0.000 0.489 109 E N 1.116 121.097 120.200 -0.365 0.000 2.384 109 E HA 0.075 4.437 4.350 0.020 0.000 0.266 109 E C 0.815 177.016 176.600 -0.666 0.000 1.012 109 E CA 0.185 56.217 56.400 -0.613 0.000 0.901 109 E CB 0.580 29.729 29.700 -0.918 0.000 0.967 109 E HN 0.070 nan 8.360 nan 0.000 0.435 110 R N 4.068 124.324 120.500 -0.408 0.000 2.531 110 R HA 0.064 4.417 4.340 0.020 0.000 0.316 110 R C -0.325 176.287 176.300 0.519 0.000 0.955 110 R CA -0.059 56.114 56.100 0.122 0.000 1.120 110 R CB 0.098 30.465 30.300 0.113 0.000 1.361 110 R HN 0.782 nan 8.270 nan 0.000 0.534 111 W N 1.716 123.147 121.300 0.219 0.000 6.351 111 W HA -0.286 4.387 4.660 0.020 0.000 0.403 111 W C -0.016 176.653 176.519 0.251 0.000 1.540 111 W CA 0.877 58.339 57.345 0.195 0.000 1.055 111 W CB -2.578 26.950 29.460 0.113 0.000 2.721 111 W HN 0.184 nan 8.180 nan 0.000 1.542 112 S N -1.208 114.679 115.700 0.312 0.000 3.561 112 S HA -0.243 4.239 4.470 0.020 0.000 0.318 112 S C 0.423 175.163 174.600 0.232 0.000 1.181 112 S CA 1.475 59.812 58.200 0.228 0.000 0.916 112 S CB -1.097 62.223 63.200 0.200 0.000 0.966 112 S HN 0.523 nan 8.310 nan 0.000 0.550 113 D N -0.973 119.594 120.400 0.280 0.000 2.699 113 D HA -0.203 4.449 4.640 0.020 0.000 0.239 113 D C 1.017 177.307 176.300 -0.016 0.000 1.136 113 D CA 1.610 55.695 54.000 0.142 0.000 0.668 113 D CB -1.634 39.217 40.800 0.085 0.000 1.060 113 D HN 1.351 nan 8.370 nan 0.000 0.429 114 G N -0.013 108.689 108.800 -0.164 0.000 2.258 114 G HA2 -0.369 3.603 3.960 0.020 0.000 0.233 114 G HA3 -0.369 3.603 3.960 0.020 0.000 0.233 114 G C 0.926 175.789 174.900 -0.061 0.000 1.006 114 G CA 0.480 45.286 45.100 -0.489 0.000 0.620 114 G HN 0.446 nan 8.290 nan 0.000 0.511 115 K N 0.130 120.597 120.400 0.111 0.000 2.444 115 K HA 0.175 4.507 4.320 0.020 0.000 0.193 115 K C 0.161 176.871 176.600 0.182 0.000 1.024 115 K CA 0.572 56.931 56.287 0.120 0.000 1.077 115 K CB 0.315 32.867 32.500 0.086 0.000 0.833 115 K HN 0.209 nan 8.250 nan 0.000 0.517 116 D N 0.401 120.990 120.400 0.314 0.000 2.772 116 D HA 0.101 4.753 4.640 0.020 0.000 0.326 116 D C -1.978 174.441 176.300 0.199 0.000 1.207 116 D CA -2.065 52.081 54.000 0.243 0.000 0.777 116 D CB 0.978 41.921 40.800 0.239 0.000 1.169 116 D HN -0.112 nan 8.370 nan 0.000 0.506 117 P HA -0.101 nan 4.420 nan 0.000 0.220 117 P C 1.287 178.562 177.300 -0.042 0.000 1.148 117 P CA 0.624 63.776 63.100 0.087 0.000 0.803 117 P CB 0.392 32.180 31.700 0.147 0.000 0.782 118 A N 0.856 123.681 122.820 0.009 0.000 1.902 118 A HA -0.085 4.247 4.320 0.020 0.000 0.217 118 A C 2.509 180.061 177.584 -0.053 0.000 1.181 118 A CA 2.236 54.265 52.037 -0.014 0.000 0.623 118 A CB -1.514 17.499 19.000 0.020 0.000 0.818 118 A HN 0.242 nan 8.150 nan 0.000 0.443 119 A N -1.334 121.480 122.820 -0.010 0.000 1.898 119 A HA -0.009 4.323 4.320 0.020 0.000 0.216 119 A C 2.054 179.551 177.584 -0.146 0.000 1.181 119 A CA 1.521 53.584 52.037 0.044 0.000 0.620 119 A CB -0.694 18.445 19.000 0.232 0.000 0.819 119 A HN 0.669 nan 8.150 nan 0.000 0.442 120 F N 0.622 120.142 119.950 -0.716 0.000 2.102 120 F HA -0.162 4.378 4.527 0.021 0.000 0.298 120 F C 1.962 177.337 175.800 -0.707 0.000 1.105 120 F CA 1.868 59.026 58.000 -1.403 0.000 1.239 120 F CB -0.230 37.550 39.000 -2.033 0.000 0.991 120 F HN 0.173 nan 8.300 nan 0.000 0.474 121 I N 0.342 120.679 120.570 -0.390 0.000 2.208 121 I HA -0.331 3.852 4.170 0.020 0.000 0.245 121 I C 2.472 178.346 176.117 -0.404 0.000 1.097 121 I CA 1.638 62.699 61.300 -0.399 0.000 1.363 121 I CB -0.519 37.282 38.000 -0.331 0.000 1.051 121 I HN 0.118 nan 8.210 nan 0.000 0.413 122 K N 0.259 120.489 120.400 -0.285 0.000 2.147 122 K HA -0.162 4.170 4.320 0.020 0.000 0.205 122 K C 2.032 178.493 176.600 -0.231 0.000 1.049 122 K CA 1.607 57.772 56.287 -0.205 0.000 0.936 122 K CB -0.015 32.424 32.500 -0.101 0.000 0.722 122 K HN 0.254 nan 8.250 nan 0.000 0.446 123 T N -0.369 114.018 114.554 -0.278 0.000 2.708 123 T HA -0.113 4.249 4.350 0.020 0.000 0.266 123 T C 1.692 176.051 174.700 -0.568 0.000 1.037 123 T CA 1.514 63.436 62.100 -0.298 0.000 1.146 123 T CB -0.429 68.358 68.868 -0.134 0.000 0.865 123 T HN 0.509 nan 8.240 nan 0.000 0.435 124 G N 1.008 109.294 108.800 -0.856 0.000 2.394 124 G HA2 -0.048 3.924 3.960 0.020 0.000 0.214 124 G HA3 -0.048 3.924 3.960 0.020 0.000 0.214 124 G C 1.518 176.160 174.900 -0.430 0.000 1.176 124 G CA 0.277 44.837 45.100 -0.900 0.000 0.786 124 G HN 0.419 nan 8.290 nan 0.000 0.533 125 L N 0.427 121.438 121.223 -0.354 0.000 2.056 125 L HA -0.040 4.312 4.340 0.020 0.000 0.207 125 L C 2.516 179.290 176.870 -0.159 0.000 1.078 125 L CA 1.102 55.803 54.840 -0.233 0.000 0.749 125 L CB -0.449 41.464 42.059 -0.244 0.000 0.901 125 L HN 0.080 nan 8.230 nan 0.000 0.433 126 D N 0.468 120.768 120.400 -0.166 0.000 2.123 126 D HA -0.174 4.478 4.640 0.020 0.000 0.196 126 D C 2.225 178.464 176.300 -0.102 0.000 0.992 126 D CA 1.586 55.519 54.000 -0.111 0.000 0.833 126 D CB -0.044 40.696 40.800 -0.100 0.000 0.954 126 D HN 0.300 nan 8.370 nan 0.000 0.455 127 A N 0.621 123.354 122.820 -0.145 0.000 1.930 127 A HA 0.012 4.344 4.320 0.020 0.000 0.217 127 A C 2.204 179.744 177.584 -0.074 0.000 1.175 127 A CA 1.942 53.911 52.037 -0.114 0.000 0.627 127 A CB -0.503 18.397 19.000 -0.166 0.000 0.815 127 A HN 0.233 nan 8.150 nan 0.000 0.443 128 A N -1.793 120.978 122.820 -0.082 0.000 2.169 128 A HA 0.393 4.726 4.320 0.020 0.000 0.212 128 A C 1.830 179.408 177.584 -0.010 0.000 1.153 128 A CA 1.258 53.278 52.037 -0.028 0.000 0.756 128 A CB -0.893 18.099 19.000 -0.012 0.000 0.813 128 A HN 1.904 nan 8.150 nan 0.000 0.471 129 G N -1.322 107.463 108.800 -0.026 0.000 2.160 129 G HA2 -0.266 3.706 3.960 0.020 0.000 0.244 129 G HA3 -0.266 3.706 3.960 0.020 0.000 0.244 129 G C 0.050 174.950 174.900 0.000 0.000 1.022 129 G CA 0.540 45.634 45.100 -0.011 0.000 0.741 129 G HN 0.749 nan 8.290 nan 0.000 0.508 130 M N 1.721 121.318 119.600 -0.006 0.000 2.336 130 M HA 0.614 5.106 4.480 0.020 0.000 0.342 130 M C 0.884 177.190 176.300 0.010 0.000 1.128 130 M CA -0.310 55.001 55.300 0.018 0.000 1.016 130 M CB 1.342 33.968 32.600 0.044 0.000 1.665 130 M HN 0.614 nan 8.290 nan 0.000 0.445 131 S N 2.715 118.433 115.700 0.030 0.000 2.592 131 S HA 0.099 4.582 4.470 0.020 0.000 0.271 131 S C 0.605 175.245 174.600 0.067 0.000 1.326 131 S CA -0.454 57.764 58.200 0.031 0.000 1.024 131 S CB 1.513 64.731 63.200 0.030 0.000 0.921 131 S HN 0.891 nan 8.310 nan 0.000 0.527 132 Q N 2.406 122.239 119.800 0.055 0.000 2.077 132 Q HA -0.109 4.244 4.340 0.020 0.000 0.206 132 Q C 2.220 178.307 176.000 0.145 0.000 0.989 132 Q CA 2.504 58.372 55.803 0.109 0.000 0.853 132 Q CB -1.133 27.643 28.738 0.064 0.000 0.907 132 Q HN 0.981 nan 8.270 nan 0.000 0.418 133 A N 0.303 123.171 122.820 0.079 0.000 1.908 133 A HA -0.221 4.111 4.320 0.020 0.000 0.218 133 A C 1.857 179.469 177.584 0.047 0.000 1.181 133 A CA 1.928 53.996 52.037 0.051 0.000 0.627 133 A CB -0.867 18.150 19.000 0.028 0.000 0.818 133 A HN 0.486 nan 8.150 nan 0.000 0.445 134 D N -1.205 119.234 120.400 0.065 0.000 2.117 134 D HA -0.118 4.535 4.640 0.020 0.000 0.197 134 D C 1.590 177.936 176.300 0.078 0.000 0.987 134 D CA 1.278 55.312 54.000 0.057 0.000 0.829 134 D CB -0.459 40.377 40.800 0.060 0.000 0.961 134 D HN 0.479 nan 8.370 nan 0.000 0.460 135 F N 1.933 121.874 119.950 -0.015 0.000 2.095 135 F HA -0.158 4.380 4.527 0.018 0.000 0.298 135 F C 2.028 177.814 175.800 -0.024 0.000 1.104 135 F CA 1.525 59.514 58.000 -0.018 0.000 1.232 135 F CB -0.218 38.768 39.000 -0.024 0.000 0.987 135 F HN -0.085 nan 8.300 nan 0.000 0.475 136 E N 0.340 120.408 120.200 -0.220 0.000 2.077 136 E HA -0.183 4.179 4.350 0.020 0.000 0.193 136 E C 2.407 178.849 176.600 -0.262 0.000 0.989 136 E CA 1.048 57.251 56.400 -0.329 0.000 0.800 136 E CB -0.461 29.181 29.700 -0.097 0.000 0.746 136 E HN 0.523 nan 8.360 nan 0.000 0.452 137 A N 1.477 124.208 122.820 -0.149 0.000 1.877 137 A HA -0.117 4.215 4.320 0.020 0.000 0.216 137 A C 2.390 179.891 177.584 -0.137 0.000 1.186 137 A CA 1.722 53.691 52.037 -0.113 0.000 0.620 137 A CB -0.641 18.323 19.000 -0.060 0.000 0.822 137 A HN 0.295 nan 8.150 nan 0.000 0.443 138 A N -0.798 121.934 122.820 -0.147 0.000 1.969 138 A HA 0.024 4.356 4.320 0.020 0.000 0.218 138 A C 2.052 179.523 177.584 -0.189 0.000 1.169 138 A CA 1.563 53.524 52.037 -0.127 0.000 0.635 138 A CB -0.521 18.442 19.000 -0.062 0.000 0.810 138 A HN 0.640 nan 8.150 nan 0.000 0.445 139 L N -0.202 120.823 121.223 -0.331 0.000 2.191 139 L HA -0.079 4.274 4.340 0.020 0.000 0.212 139 L C 1.926 178.659 176.870 -0.229 0.000 1.103 139 L CA 1.897 56.527 54.840 -0.350 0.000 0.769 139 L CB -0.392 41.305 42.059 -0.603 0.000 0.908 139 L HN 0.324 nan 8.230 nan 0.000 0.438 140 K N -0.379 119.904 120.400 -0.194 0.000 2.366 140 K HA -0.006 4.327 4.320 0.020 0.000 0.198 140 K C 0.234 176.765 176.600 -0.114 0.000 1.044 140 K CA 0.026 56.230 56.287 -0.139 0.000 0.973 140 K CB 0.015 32.445 32.500 -0.117 0.000 0.767 140 K HN 0.303 nan 8.250 nan 0.000 0.475 141 E N 0.958 121.089 120.200 -0.115 0.000 2.360 141 E HA -0.001 4.361 4.350 0.020 0.000 0.269 141 E C -1.941 174.599 176.600 -0.099 0.000 1.022 141 E CA -1.749 54.595 56.400 -0.094 0.000 0.887 141 E CB 0.585 30.235 29.700 -0.084 0.000 0.990 141 E HN -0.085 nan 8.360 nan 0.000 0.426 142 P HA -0.213 nan 4.420 nan 0.000 0.216 142 P C 1.064 178.303 177.300 -0.102 0.000 1.153 142 P CA 2.036 65.084 63.100 -0.086 0.000 0.858 142 P CB 0.209 31.868 31.700 -0.068 0.000 0.789 143 A N -0.820 121.942 122.820 -0.097 0.000 1.933 143 A HA -0.156 4.176 4.320 0.020 0.000 0.218 143 A C 2.340 179.830 177.584 -0.157 0.000 1.175 143 A CA 1.801 53.772 52.037 -0.110 0.000 0.628 143 A CB -1.651 17.298 19.000 -0.086 0.000 0.814 143 A HN 0.048 nan 8.150 nan 0.000 0.444 144 V N -0.063 119.758 119.914 -0.155 0.000 2.307 144 V HA -0.235 3.897 4.120 0.020 0.000 0.245 144 V C 2.708 178.659 176.094 -0.238 0.000 1.045 144 V CA 1.937 64.118 62.300 -0.197 0.000 1.024 144 V CB -0.723 31.006 31.823 -0.156 0.000 0.651 144 V HN 0.531 nan 8.190 nan 0.000 0.449 145 Q N -0.020 119.668 119.800 -0.187 0.000 2.124 145 Q HA -0.228 4.124 4.340 0.020 0.000 0.202 145 Q C 2.197 178.076 176.000 -0.202 0.000 0.977 145 Q CA 1.621 57.316 55.803 -0.179 0.000 0.850 145 Q CB -0.313 28.345 28.738 -0.133 0.000 0.901 145 Q HN 0.726 nan 8.270 nan 0.000 0.429 146 E N -0.220 119.864 120.200 -0.193 0.000 2.077 146 E HA -0.133 4.229 4.350 0.020 0.000 0.193 146 E C 2.034 178.456 176.600 -0.297 0.000 0.989 146 E CA 1.558 57.843 56.400 -0.192 0.000 0.800 146 E CB -0.030 29.581 29.700 -0.148 0.000 0.746 146 E HN 0.295 nan 8.360 nan 0.000 0.452 147 T N 1.500 115.806 114.554 -0.413 0.000 2.684 147 T HA -0.147 4.215 4.350 0.020 0.000 0.267 147 T C 1.932 176.034 174.700 -0.996 0.000 1.036 147 T CA 0.934 62.586 62.100 -0.746 0.000 1.148 147 T CB -0.245 68.132 68.868 -0.818 0.000 0.863 147 T HN 0.085 nan 8.240 nan 0.000 0.436 148 L N 0.599 121.415 121.223 -0.679 0.000 2.083 148 L HA -0.123 4.229 4.340 0.020 0.000 0.209 148 L C 2.765 179.483 176.870 -0.252 0.000 1.083 148 L CA 1.356 55.932 54.840 -0.440 0.000 0.752 148 L CB -0.468 41.444 42.059 -0.246 0.000 0.899 148 L HN 0.268 nan 8.230 nan 0.000 0.433 149 E N 0.787 120.847 120.200 -0.233 0.000 2.051 149 E HA -0.220 4.142 4.350 0.020 0.000 0.192 149 E C 2.098 178.630 176.600 -0.113 0.000 0.991 149 E CA 1.467 57.785 56.400 -0.136 0.000 0.799 149 E CB 0.040 29.669 29.700 -0.117 0.000 0.748 149 E HN 0.242 nan 8.360 nan 0.000 0.449 150 K N -0.550 119.731 120.400 -0.199 0.000 2.063 150 K HA -0.160 4.172 4.320 0.020 0.000 0.208 150 K C 1.687 178.228 176.600 -0.098 0.000 1.048 150 K CA 1.415 57.621 56.287 -0.136 0.000 0.928 150 K CB -0.316 32.051 32.500 -0.222 0.000 0.713 150 K HN 0.300 nan 8.250 nan 0.000 0.442 151 W N 1.895 122.912 121.300 -0.472 0.000 2.825 151 W HA -0.021 4.649 4.660 0.018 0.000 0.243 151 W C 1.341 177.801 176.519 -0.098 0.000 1.293 151 W CA 0.180 57.256 57.345 -0.447 0.000 1.403 151 W CB -0.267 28.979 29.460 -0.357 0.000 1.134 151 W HN -0.009 nan 8.180 nan 0.000 0.666 152 K N 0.291 120.775 120.400 0.140 0.000 2.280 152 K HA -0.072 4.260 4.320 0.020 0.000 0.202 152 K C 1.951 178.646 176.600 0.158 0.000 1.047 152 K CA 1.210 57.565 56.287 0.113 0.000 0.942 152 K CB -0.767 31.761 32.500 0.047 0.000 0.739 152 K HN 0.116 nan 8.250 nan 0.000 0.457 153 A N 0.952 123.902 122.820 0.217 0.000 2.168 153 A HA -0.048 4.284 4.320 0.020 0.000 0.215 153 A C 2.177 179.905 177.584 0.241 0.000 1.152 153 A CA 1.074 53.253 52.037 0.236 0.000 0.716 153 A CB -0.311 18.865 19.000 0.294 0.000 0.794 153 A HN 0.172 nan 8.150 nan 0.000 0.465 154 S N -1.414 114.448 115.700 0.269 0.000 2.382 154 S HA -0.177 4.305 4.470 0.020 0.000 0.228 154 S C 1.721 176.389 174.600 0.113 0.000 1.027 154 S CA 1.405 59.712 58.200 0.179 0.000 0.991 154 S CB -0.523 62.745 63.200 0.115 0.000 0.823 154 S HN 0.766 nan 8.310 nan 0.000 0.469 155 Y N 2.562 122.875 120.300 0.021 0.000 2.145 155 Y HA -0.195 4.367 4.550 0.020 0.000 0.286 155 Y C 1.894 177.792 175.900 -0.004 0.000 1.145 155 Y CA 1.815 59.913 58.100 -0.005 0.000 1.148 155 Y CB -0.289 38.171 38.460 -0.001 0.000 0.981 155 Y HN 0.156 nan 8.280 nan 0.000 0.507 156 D N -0.811 119.702 120.400 0.188 0.000 2.183 156 D HA -0.134 4.518 4.640 0.020 0.000 0.203 156 D C 2.337 178.633 176.300 -0.008 0.000 0.969 156 D CA 1.245 55.296 54.000 0.085 0.000 0.842 156 D CB -0.184 40.690 40.800 0.123 0.000 0.957 156 D HN 0.311 nan 8.370 nan 0.000 0.484 157 V N 1.367 121.278 119.914 -0.004 0.000 2.379 157 V HA -0.161 3.971 4.120 0.020 0.000 0.245 157 V C 2.499 178.547 176.094 -0.078 0.000 1.044 157 V CA 1.567 63.840 62.300 -0.044 0.000 1.036 157 V CB -0.674 31.120 31.823 -0.048 0.000 0.664 157 V HN 0.159 nan 8.190 nan 0.000 0.453 158 A N -0.316 122.442 122.820 -0.103 0.000 2.070 158 A HA -0.223 4.109 4.320 0.020 0.000 0.220 158 A C 2.227 179.722 177.584 -0.148 0.000 1.159 158 A CA 1.645 53.602 52.037 -0.133 0.000 0.656 158 A CB -0.434 18.464 19.000 -0.169 0.000 0.800 158 A HN 0.565 nan 8.150 nan 0.000 0.453 159 K N -0.608 119.691 120.400 -0.169 0.000 2.147 159 K HA -0.070 4.262 4.320 0.020 0.000 0.205 159 K C 1.568 178.128 176.600 -0.067 0.000 1.049 159 K CA 1.355 57.556 56.287 -0.143 0.000 0.936 159 K CB -0.319 32.103 32.500 -0.130 0.000 0.722 159 K HN 0.540 nan 8.250 nan 0.000 0.446 160 I N 0.928 121.471 120.570 -0.045 0.000 2.163 160 I HA -0.277 3.906 4.170 0.020 0.000 0.240 160 I C 1.403 177.549 176.117 0.049 0.000 1.081 160 I CA 1.420 62.720 61.300 0.000 0.000 1.353 160 I CB 0.062 38.049 38.000 -0.022 0.000 1.054 160 I HN 0.198 nan 8.210 nan 0.000 0.407 161 Q N -0.412 119.408 119.800 0.034 0.000 2.013 161 Q HA 0.482 4.834 4.340 0.020 0.000 0.233 161 Q C 0.213 176.235 176.000 0.037 0.000 0.834 161 Q CA 0.009 55.864 55.803 0.087 0.000 1.040 161 Q CB 0.295 29.166 28.738 0.222 0.000 1.248 161 Q HN 0.299 nan 8.270 nan 0.000 0.425 162 G N 0.214 109.004 108.800 -0.017 0.000 2.632 162 G HA2 -0.075 3.897 3.960 0.020 0.000 0.224 162 G HA3 -0.075 3.897 3.960 0.020 0.000 0.224 162 G C -0.380 174.495 174.900 -0.042 0.000 1.341 162 G CA -0.303 44.773 45.100 -0.040 0.000 0.880 162 G HN 1.099 nan 8.290 nan 0.000 0.566 163 V N -2.432 117.461 119.914 -0.034 0.000 2.815 163 V HA 0.889 5.021 4.120 0.020 0.000 0.314 163 V C -2.013 174.106 176.094 0.042 0.000 1.064 163 V CA -1.568 60.720 62.300 -0.021 0.000 0.952 163 V CB 1.938 33.742 31.823 -0.031 0.000 1.020 163 V HN 0.973 nan 8.190 nan 0.000 0.439 164 P HA 0.435 nan 4.420 nan 0.000 0.272 164 P C -0.689 176.517 177.300 -0.157 0.000 1.223 164 P CA -0.061 62.978 63.100 -0.101 0.000 0.784 164 P CB 1.351 32.933 31.700 -0.196 0.000 0.923 165 A N 2.759 125.439 122.820 -0.233 0.000 2.363 165 A HA 0.490 4.822 4.320 0.020 0.000 0.296 165 A C -1.230 176.218 177.584 -0.226 0.000 1.237 165 A CA -0.570 51.370 52.037 -0.161 0.000 0.773 165 A CB 0.078 19.007 19.000 -0.118 0.000 1.153 165 A HN 0.404 nan 8.150 nan 0.000 0.473 166 Y N 1.664 121.934 120.300 -0.050 0.000 2.350 166 Y HA 0.455 5.016 4.550 0.019 0.000 0.340 166 Y C 0.230 176.094 175.900 -0.060 0.000 1.006 166 Y CA -0.242 57.838 58.100 -0.033 0.000 1.166 166 Y CB 1.470 39.924 38.460 -0.010 0.000 1.168 166 Y HN 0.365 nan 8.280 nan 0.000 0.502 167 V N 4.899 124.840 119.914 0.045 0.000 2.487 167 V HA 0.401 4.533 4.120 0.020 0.000 0.298 167 V C -0.530 175.566 176.094 0.005 0.000 1.028 167 V CA -1.031 61.258 62.300 -0.018 0.000 0.860 167 V CB 1.811 33.560 31.823 -0.123 0.000 0.991 167 V HN 0.452 nan 8.190 nan 0.000 0.427 168 V N 5.061 125.001 119.914 0.044 0.000 2.370 168 V HA 0.416 4.548 4.120 0.020 0.000 0.279 168 V C 0.574 176.718 176.094 0.083 0.000 1.029 168 V CA -0.587 61.752 62.300 0.065 0.000 0.870 168 V CB 1.081 32.941 31.823 0.061 0.000 0.984 168 V HN 1.010 nan 8.190 nan 0.000 0.451 169 N N 3.921 122.645 118.700 0.040 0.000 2.725 169 N HA -0.222 4.530 4.740 0.020 0.000 0.249 169 N C 1.251 176.739 175.510 -0.036 0.000 1.103 169 N CA 1.564 54.629 53.050 0.025 0.000 0.707 169 N CB -1.242 37.293 38.487 0.079 0.000 1.043 169 N HN 1.492 nan 8.380 nan 0.000 0.553 170 G N -0.727 108.027 108.800 -0.076 0.000 2.189 170 G HA2 -0.419 3.553 3.960 0.020 0.000 0.267 170 G HA3 -0.419 3.553 3.960 0.020 0.000 0.267 170 G C 0.758 175.565 174.900 -0.155 0.000 0.975 170 G CA 1.427 46.456 45.100 -0.117 0.000 0.644 170 G HN 0.683 nan 8.290 nan 0.000 0.537 171 K N -1.381 118.886 120.400 -0.221 0.000 2.443 171 K HA 0.323 4.655 4.320 0.020 0.000 0.200 171 K C -0.240 176.063 176.600 -0.494 0.000 1.278 171 K CA -0.199 55.825 56.287 -0.438 0.000 0.925 171 K CB 0.599 32.669 32.500 -0.717 0.000 1.225 171 K HN 0.238 nan 8.250 nan 0.000 0.514 172 Y N 1.935 122.207 120.300 -0.046 0.000 2.417 172 Y HA 0.319 4.881 4.550 0.019 0.000 0.336 172 Y C -0.685 175.185 175.900 -0.050 0.000 0.961 172 Y CA -1.264 56.815 58.100 -0.035 0.000 1.215 172 Y CB 1.317 39.696 38.460 -0.135 0.000 1.120 172 Y HN -0.026 nan 8.280 nan 0.000 0.499 173 L N 5.441 126.703 121.223 0.065 0.000 2.260 173 L HA 0.493 4.846 4.340 0.020 0.000 0.289 173 L C -0.457 176.376 176.870 -0.061 0.000 1.057 173 L CA -0.452 54.365 54.840 -0.038 0.000 0.811 173 L CB -0.054 41.926 42.059 -0.133 0.000 1.184 173 L HN 0.503 nan 8.230 nan 0.000 0.429 174 I N 5.212 125.778 120.570 -0.006 0.000 2.634 174 I HA -0.006 4.176 4.170 0.020 0.000 0.284 174 I C -0.492 175.596 176.117 -0.049 0.000 1.124 174 I CA -0.101 61.208 61.300 0.015 0.000 1.417 174 I CB 0.221 38.239 38.000 0.030 0.000 1.396 174 I HN 0.481 nan 8.210 nan 0.000 0.571 175 Y N 5.029 125.390 120.300 0.101 0.000 2.486 175 Y HA 0.034 4.596 4.550 0.021 0.000 0.348 175 Y C 1.757 177.692 175.900 0.058 0.000 1.000 175 Y CA -0.070 58.073 58.100 0.072 0.000 1.253 175 Y CB 0.508 39.006 38.460 0.063 0.000 1.140 175 Y HN 0.609 nan 8.280 nan 0.000 0.526 176 T N 2.318 116.979 114.554 0.177 0.000 2.737 176 T HA -0.271 4.091 4.350 0.020 0.000 0.269 176 T C 1.835 176.603 174.700 0.114 0.000 1.040 176 T CA 2.023 64.154 62.100 0.051 0.000 1.142 176 T CB -0.063 68.768 68.868 -0.061 0.000 0.861 176 T HN 0.685 nan 8.240 nan 0.000 0.456 177 K N 1.690 122.200 120.400 0.182 0.000 2.362 177 K HA -0.006 4.326 4.320 0.020 0.000 0.200 177 K C 2.213 178.903 176.600 0.151 0.000 1.046 177 K CA 1.476 57.871 56.287 0.181 0.000 0.952 177 K CB -0.212 32.377 32.500 0.149 0.000 0.753 177 K HN 0.427 nan 8.250 nan 0.000 0.466 178 S N 0.723 116.519 115.700 0.160 0.000 2.528 178 S HA 0.117 4.600 4.470 0.020 0.000 0.219 178 S C 0.825 175.508 174.600 0.139 0.000 0.985 178 S CA -0.529 57.759 58.200 0.146 0.000 0.914 178 S CB -0.439 62.870 63.200 0.181 0.000 0.776 178 S HN 0.241 nan 8.310 nan 0.000 0.526 179 I N 2.608 123.261 120.570 0.138 0.000 2.505 179 I HA 0.171 4.353 4.170 0.020 0.000 0.287 179 I C 1.011 177.197 176.117 0.115 0.000 1.104 179 I CA -0.301 61.070 61.300 0.119 0.000 1.387 179 I CB 0.743 38.823 38.000 0.134 0.000 1.404 179 I HN 0.074 nan 8.210 nan 0.000 0.528 180 K N 3.807 124.255 120.400 0.081 0.000 2.391 180 K HA 0.215 4.547 4.320 0.020 0.000 0.197 180 K C 0.215 176.826 176.600 0.018 0.000 1.087 180 K CA 0.293 56.610 56.287 0.050 0.000 1.012 180 K CB 0.593 33.126 32.500 0.054 0.000 0.925 180 K HN 0.741 nan 8.250 nan 0.000 0.547 181 S N -1.444 114.267 115.700 0.018 0.000 2.587 181 S HA 0.394 4.876 4.470 0.020 0.000 0.269 181 S C 0.845 175.433 174.600 -0.021 0.000 1.154 181 S CA -0.798 57.397 58.200 -0.009 0.000 0.824 181 S CB 0.493 63.691 63.200 -0.002 0.000 1.118 181 S HN -0.083 nan 8.310 nan 0.000 0.462 182 I N 1.210 121.755 120.570 -0.042 0.000 2.163 182 I HA -0.173 4.009 4.170 0.020 0.000 0.243 182 I C 2.573 178.662 176.117 -0.047 0.000 1.085 182 I CA 1.955 63.219 61.300 -0.060 0.000 1.347 182 I CB -0.250 37.708 38.000 -0.071 0.000 1.044 182 I HN 0.887 nan 8.210 nan 0.000 0.408 183 D N 1.048 121.433 120.400 -0.025 0.000 2.097 183 D HA -0.198 4.454 4.640 0.020 0.000 0.195 183 D C 2.192 178.508 176.300 0.027 0.000 0.989 183 D CA 1.680 55.677 54.000 -0.005 0.000 0.827 183 D CB 0.221 41.022 40.800 0.003 0.000 0.966 183 D HN 0.344 nan 8.370 nan 0.000 0.456 184 A N 0.988 123.842 122.820 0.057 0.000 1.933 184 A HA -0.141 4.191 4.320 0.020 0.000 0.218 184 A C 2.353 179.965 177.584 0.048 0.000 1.175 184 A CA 1.447 53.575 52.037 0.151 0.000 0.628 184 A CB -0.652 18.457 19.000 0.181 0.000 0.814 184 A HN 0.366 nan 8.150 nan 0.000 0.444 185 M N -0.529 119.046 119.600 -0.041 0.000 2.132 185 M HA -0.105 4.388 4.480 0.020 0.000 0.263 185 M C 2.290 178.490 176.300 -0.167 0.000 1.065 185 M CA 1.542 56.756 55.300 -0.144 0.000 1.122 185 M CB -0.218 32.287 32.600 -0.158 0.000 1.365 185 M HN 0.437 nan 8.290 nan 0.000 0.411 186 A N 0.294 123.050 122.820 -0.106 0.000 1.902 186 A HA -0.194 4.138 4.320 0.020 0.000 0.217 186 A C 1.571 179.107 177.584 -0.080 0.000 1.181 186 A CA 2.110 54.092 52.037 -0.091 0.000 0.623 186 A CB -0.916 18.045 19.000 -0.064 0.000 0.818 186 A HN 0.520 nan 8.150 nan 0.000 0.443 187 D N -0.362 120.022 120.400 -0.027 0.000 2.104 187 D HA -0.160 4.492 4.640 0.020 0.000 0.194 187 D C 1.827 178.074 176.300 -0.087 0.000 0.994 187 D CA 1.443 55.473 54.000 0.049 0.000 0.830 187 D CB -0.464 40.489 40.800 0.256 0.000 0.959 187 D HN 0.349 nan 8.370 nan 0.000 0.452 188 L N 0.661 121.616 121.223 -0.446 0.000 2.017 188 L HA -0.095 4.257 4.340 0.020 0.000 0.208 188 L C 2.085 178.681 176.870 -0.456 0.000 1.073 188 L CA 1.403 55.707 54.840 -0.892 0.000 0.745 188 L CB -0.579 40.784 42.059 -1.160 0.000 0.894 188 L HN 0.033 nan 8.230 nan 0.000 0.432 189 I N -0.567 119.822 120.570 -0.301 0.000 2.208 189 I HA -0.316 3.866 4.170 0.020 0.000 0.245 189 I C 2.584 178.605 176.117 -0.160 0.000 1.097 189 I CA 1.362 62.542 61.300 -0.199 0.000 1.363 189 I CB -0.339 37.587 38.000 -0.123 0.000 1.051 189 I HN 0.278 nan 8.210 nan 0.000 0.413 190 R N 0.269 120.693 120.500 -0.126 0.000 2.115 190 R HA -0.184 4.169 4.340 0.020 0.000 0.230 190 R C 2.143 178.385 176.300 -0.097 0.000 1.111 190 R CA 1.314 57.364 56.100 -0.082 0.000 0.976 190 R CB -0.333 29.941 30.300 -0.043 0.000 0.870 190 R HN 0.471 nan 8.270 nan 0.000 0.445 191 E N 1.413 121.539 120.200 -0.124 0.000 2.047 191 E HA -0.146 4.216 4.350 0.020 0.000 0.191 191 E C 1.948 178.392 176.600 -0.259 0.000 0.987 191 E CA 0.842 57.164 56.400 -0.130 0.000 0.799 191 E CB 0.011 29.677 29.700 -0.056 0.000 0.752 191 E HN 0.238 nan 8.360 nan 0.000 0.449 192 L N 0.382 121.376 121.223 -0.381 0.000 2.093 192 L HA -0.103 4.250 4.340 0.020 0.000 0.208 192 L C 2.595 179.249 176.870 -0.360 0.000 1.085 192 L CA 0.981 55.475 54.840 -0.576 0.000 0.755 192 L CB -0.398 41.315 42.059 -0.578 0.000 0.904 192 L HN 0.237 nan 8.230 nan 0.000 0.435 193 A N -1.234 121.477 122.820 -0.181 0.000 2.119 193 A HA -0.084 4.248 4.320 0.020 0.000 0.217 193 A C 2.343 179.894 177.584 -0.056 0.000 1.153 193 A CA 1.340 53.334 52.037 -0.072 0.000 0.692 193 A CB -0.262 18.714 19.000 -0.041 0.000 0.799 193 A HN 0.334 nan 8.150 nan 0.000 0.458 194 S N -0.343 115.304 115.700 -0.089 0.000 2.558 194 S HA 0.087 4.569 4.470 0.020 0.000 0.217 194 S C 0.947 175.515 174.600 -0.054 0.000 0.975 194 S CA 0.080 58.246 58.200 -0.056 0.000 0.912 194 S CB 0.048 63.217 63.200 -0.052 0.000 0.776 194 S HN 0.557 nan 8.310 nan 0.000 0.526 195 K N 0.000 120.340 120.400 -0.099 0.000 2.780 195 K HA 0.000 4.332 4.320 0.020 0.000 0.191 195 K CA 0.000 56.249 56.287 -0.062 0.000 0.838 195 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543