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 2wpw_1_C DATA FIRST_RESID 7 DATA SEQUENCE ELEFVPLAAN DDETVGQWLD LXALAAETGP RAAPPCNVDX VGSLRFAPPA DATA SEQUENCE TALDDWVVRS GGRVVGALRL ALPDGAPTAR VDQLLVHPGR RRRGIGRALW DATA SEQUENCE AHARELARKH DRTTLTATVV ESLPSGPAQD PGPAAFAAAX GAHRSDIPAG DATA SEQUENCE THQWLDLDRH DPLADGVPAV PAGYSLVTWG TITPDEYAVP VSELELXXXX DATA SEQUENCE XXXXRAAQEV RTSYARQFET XRVGRGRRAY HTGAVHDATG ALAGYTSVSK DATA SEQUENCE TTGNPAYALQ GXTVVHREHR GHALGTLLKL ANLEYVLRHE PEVRLVETAN DATA SEQUENCE AEDNHPXIAV NAALGFEPYD RWVFWTAEAG PSD 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.565 176.600 -0.059 0.000 1.382 7 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 7 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 8 L N 2.822 124.000 121.223 -0.076 0.000 2.290 8 L HA 0.370 4.716 4.340 0.011 0.000 0.284 8 L C 0.032 176.772 176.870 -0.216 0.000 1.078 8 L CA 0.099 54.823 54.840 -0.194 0.000 0.815 8 L CB 1.093 42.990 42.059 -0.270 0.000 1.162 8 L HN 0.191 nan 8.230 nan 0.000 0.435 9 E N 3.189 123.233 120.200 -0.260 0.000 2.158 9 E HA 0.360 4.716 4.350 0.011 0.000 0.271 9 E C -1.491 174.944 176.600 -0.275 0.000 0.911 9 E CA -0.746 55.559 56.400 -0.158 0.000 0.767 9 E CB 1.136 30.798 29.700 -0.063 0.000 1.120 9 E HN 0.290 nan 8.360 nan 0.000 0.405 10 F N 3.430 123.389 119.950 0.015 0.000 2.405 10 F HA 0.323 4.856 4.527 0.010 0.000 0.355 10 F C -0.133 175.816 175.800 0.248 0.000 1.121 10 F CA -0.492 57.543 58.000 0.058 0.000 1.112 10 F CB 1.418 40.311 39.000 -0.179 0.000 1.126 10 F HN 0.119 nan 8.300 nan 0.000 0.481 11 V N 5.385 125.524 119.914 0.376 0.000 2.577 11 V HA 0.377 4.503 4.120 0.011 0.000 0.303 11 V C -2.301 173.769 176.094 -0.040 0.000 1.042 11 V CA -2.448 59.953 62.300 0.169 0.000 0.872 11 V CB 2.185 34.029 31.823 0.035 0.000 0.998 11 V HN 0.457 nan 8.190 nan 0.000 0.423 12 P HA 0.007 nan 4.420 nan 0.000 0.261 12 P C -0.653 176.372 177.300 -0.458 0.000 1.173 12 P CA -0.048 62.500 63.100 -0.920 0.000 0.760 12 P CB 0.332 31.551 31.700 -0.802 0.000 0.783 13 L N 3.938 124.897 121.223 -0.440 0.000 2.281 13 L HA 0.578 4.924 4.340 0.011 0.000 0.285 13 L C -0.374 176.295 176.870 -0.336 0.000 1.074 13 L CA -0.296 54.324 54.840 -0.365 0.000 0.817 13 L CB -0.259 41.506 42.059 -0.489 0.000 1.168 13 L HN 0.401 nan 8.230 nan 0.000 0.434 14 A N 4.198 126.866 122.820 -0.252 0.000 2.371 14 A HA 0.751 5.078 4.320 0.011 0.000 0.311 14 A C 0.761 178.256 177.584 -0.148 0.000 1.068 14 A CA -0.097 51.821 52.037 -0.198 0.000 0.744 14 A CB 1.388 20.288 19.000 -0.166 0.000 1.239 14 A HN 1.065 nan 8.150 nan 0.000 0.435 15 A N 1.947 124.688 122.820 -0.131 0.000 1.972 15 A HA -0.124 4.202 4.320 0.011 0.000 0.219 15 A C 1.353 178.905 177.584 -0.054 0.000 1.169 15 A CA 1.919 53.905 52.037 -0.084 0.000 0.635 15 A CB -0.482 18.463 19.000 -0.091 0.000 0.810 15 A HN 1.087 nan 8.150 nan 0.000 0.446 16 N N -0.357 118.304 118.700 -0.064 0.000 2.320 16 N HA 0.062 4.808 4.740 0.011 0.000 0.237 16 N C -0.850 174.637 175.510 -0.039 0.000 1.129 16 N CA 0.169 53.192 53.050 -0.044 0.000 0.854 16 N CB -0.041 38.417 38.487 -0.049 0.000 1.083 16 N HN 0.218 nan 8.380 nan 0.000 0.504 17 D N 0.306 120.681 120.400 -0.042 0.000 2.479 17 D HA 0.197 4.843 4.640 0.011 0.000 0.247 17 D C 0.031 176.327 176.300 -0.007 0.000 1.119 17 D CA -0.444 53.536 54.000 -0.033 0.000 0.922 17 D CB 0.715 41.482 40.800 -0.055 0.000 1.014 17 D HN -0.122 nan 8.370 nan 0.000 0.510 18 D N 1.909 122.311 120.400 0.004 0.000 2.123 18 D HA -0.197 4.449 4.640 0.011 0.000 0.196 18 D C 1.475 177.795 176.300 0.034 0.000 0.992 18 D CA 1.008 55.022 54.000 0.023 0.000 0.833 18 D CB 0.229 41.040 40.800 0.018 0.000 0.954 18 D HN 0.654 nan 8.370 nan 0.000 0.455 19 E N -0.213 120.001 120.200 0.023 0.000 2.028 19 E HA -0.138 4.218 4.350 0.011 0.000 0.191 19 E C 1.844 178.471 176.600 0.045 0.000 0.988 19 E CA 1.518 57.936 56.400 0.029 0.000 0.799 19 E CB 0.104 29.814 29.700 0.017 0.000 0.755 19 E HN 0.122 nan 8.360 nan 0.000 0.447 20 T N 0.671 115.246 114.554 0.034 0.000 2.665 20 T HA -0.167 4.190 4.350 0.011 0.000 0.268 20 T C 1.952 176.719 174.700 0.111 0.000 1.035 20 T CA 1.505 63.633 62.100 0.047 0.000 1.151 20 T CB -0.341 68.526 68.868 -0.002 0.000 0.862 20 T HN 0.028 nan 8.240 nan 0.000 0.438 21 V N 1.382 121.359 119.914 0.106 0.000 2.469 21 V HA -0.130 3.996 4.120 0.011 0.000 0.251 21 V C 2.813 179.065 176.094 0.264 0.000 1.064 21 V CA 1.932 64.367 62.300 0.226 0.000 1.066 21 V CB -1.344 30.575 31.823 0.161 0.000 0.667 21 V HN 0.629 nan 8.190 nan 0.000 0.461 22 G N -1.247 107.642 108.800 0.148 0.000 2.402 22 G HA2 -0.230 3.736 3.960 0.011 0.000 0.216 22 G HA3 -0.230 3.736 3.960 0.011 0.000 0.216 22 G C 1.483 176.444 174.900 0.101 0.000 1.162 22 G CA 0.544 45.706 45.100 0.103 0.000 0.777 22 G HN 0.524 nan 8.290 nan 0.000 0.539 23 Q N -1.152 118.718 119.800 0.117 0.000 2.170 23 Q HA -0.133 4.214 4.340 0.011 0.000 0.203 23 Q C 2.136 178.232 176.000 0.160 0.000 0.976 23 Q CA 1.169 57.039 55.803 0.112 0.000 0.858 23 Q CB -0.188 28.611 28.738 0.102 0.000 0.907 23 Q HN 0.697 nan 8.270 nan 0.000 0.433 24 W N 1.147 122.454 121.300 0.010 0.000 2.379 24 W HA -0.119 4.547 4.660 0.009 0.000 0.307 24 W C 1.392 177.913 176.519 0.004 0.000 1.200 24 W CA 1.068 58.420 57.345 0.011 0.000 1.297 24 W CB -0.324 29.144 29.460 0.013 0.000 1.140 24 W HN -0.001 nan 8.180 nan 0.000 0.507 25 L N 0.541 121.677 121.223 -0.145 0.000 2.042 25 L HA -0.230 4.117 4.340 0.011 0.000 0.210 25 L C 2.313 179.038 176.870 -0.241 0.000 1.076 25 L CA 2.001 56.634 54.840 -0.346 0.000 0.749 25 L CB -1.077 40.889 42.059 -0.155 0.000 0.893 25 L HN 0.023 nan 8.230 nan 0.000 0.432 26 D N 0.018 120.351 120.400 -0.112 0.000 2.103 26 D HA -0.102 4.544 4.640 0.011 0.000 0.199 26 D C 1.277 177.509 176.300 -0.114 0.000 0.978 26 D CA 0.241 54.189 54.000 -0.086 0.000 0.829 26 D CB -0.059 40.727 40.800 -0.025 0.000 0.981 26 D HN 0.002 nan 8.370 nan 0.000 0.464 30 L N 1.316 122.448 121.223 -0.152 0.000 1.994 30 L HA 0.159 4.506 4.340 0.011 0.000 0.208 30 L C 2.609 179.379 176.870 -0.166 0.000 1.071 30 L CA 3.036 57.777 54.840 -0.165 0.000 0.745 30 L CB -0.874 41.044 42.059 -0.234 0.000 0.892 30 L HN 0.604 nan 8.230 nan 0.000 0.431 31 A N -0.304 122.405 122.820 -0.185 0.000 1.927 31 A HA -0.251 4.075 4.320 0.011 0.000 0.220 31 A C 2.422 179.946 177.584 -0.100 0.000 1.185 31 A CA 2.321 54.273 52.037 -0.142 0.000 0.639 31 A CB -1.352 17.572 19.000 -0.126 0.000 0.820 31 A HN 0.628 nan 8.150 nan 0.000 0.451 32 A N -0.294 122.466 122.820 -0.100 0.000 2.067 32 A HA -0.123 4.204 4.320 0.011 0.000 0.219 32 A C 1.797 179.343 177.584 -0.063 0.000 1.158 32 A CA 1.383 53.374 52.037 -0.076 0.000 0.661 32 A CB -0.508 18.438 19.000 -0.090 0.000 0.801 32 A HN 0.694 nan 8.150 nan 0.000 0.452 33 E N -0.284 119.874 120.200 -0.070 0.000 2.204 33 E HA -0.132 4.225 4.350 0.011 0.000 0.195 33 E C 1.178 177.754 176.600 -0.040 0.000 0.990 33 E CA 1.489 57.856 56.400 -0.055 0.000 0.821 33 E CB -0.282 29.384 29.700 -0.056 0.000 0.750 33 E HN 0.767 nan 8.360 nan 0.000 0.477 34 T N -2.181 112.350 114.554 -0.039 0.000 3.296 34 T HA 0.376 4.732 4.350 0.011 0.000 0.285 34 T C 0.439 175.131 174.700 -0.013 0.000 1.014 34 T CA -0.253 61.834 62.100 -0.022 0.000 0.920 34 T CB 0.768 69.622 68.868 -0.023 0.000 1.143 34 T HN 0.082 nan 8.240 nan 0.000 0.522 35 G N 2.101 110.894 108.800 -0.012 0.000 2.531 35 G HA2 0.677 4.644 3.960 0.011 0.000 0.281 35 G HA3 0.677 4.644 3.960 0.011 0.000 0.281 35 G C -2.317 172.612 174.900 0.047 0.000 1.382 35 G CA -1.441 43.664 45.100 0.007 0.000 1.045 35 G HN 0.323 nan 8.290 nan 0.000 0.533 36 P HA 0.283 nan 4.420 nan 0.000 0.274 36 P C -0.209 177.172 177.300 0.136 0.000 1.260 36 P CA -0.630 62.567 63.100 0.162 0.000 0.793 36 P CB 0.363 32.207 31.700 0.239 0.000 1.048 37 R N 0.504 121.091 120.500 0.146 0.000 2.401 37 R HA 0.542 4.888 4.340 0.011 0.000 0.299 37 R C -0.826 175.524 176.300 0.082 0.000 1.064 37 R CA 0.151 56.214 56.100 -0.061 0.000 1.000 37 R CB -0.456 29.561 30.300 -0.472 0.000 0.973 37 R HN 0.588 nan 8.270 nan 0.000 0.438 38 A N 3.039 125.870 122.820 0.018 0.000 2.544 38 A HA 0.614 4.941 4.320 0.011 0.000 0.291 38 A C -1.323 176.225 177.584 -0.059 0.000 1.055 38 A CA -0.547 51.608 52.037 0.197 0.000 0.651 38 A CB 0.609 19.745 19.000 0.225 0.000 1.296 38 A HN 0.997 nan 8.150 nan 0.000 0.431 39 A N 1.133 123.896 122.820 -0.096 0.000 2.425 39 A HA 0.640 4.966 4.320 0.011 0.000 0.249 39 A C -2.326 175.029 177.584 -0.381 0.000 1.084 39 A CA -0.800 50.805 52.037 -0.720 0.000 0.781 39 A CB -0.782 17.945 19.000 -0.454 0.000 1.019 39 A HN 0.500 nan 8.150 nan 0.000 0.490 40 P HA 0.303 nan 4.420 nan 0.000 0.272 40 P C -2.496 174.706 177.300 -0.164 0.000 1.240 40 P CA -1.042 61.929 63.100 -0.215 0.000 0.791 40 P CB -0.295 31.299 31.700 -0.176 0.000 0.978 41 P HA -0.042 nan 4.420 nan 0.000 0.265 41 P C -0.450 176.785 177.300 -0.108 0.000 1.187 41 P CA 0.093 63.115 63.100 -0.129 0.000 0.766 41 P CB 0.151 31.743 31.700 -0.181 0.000 0.820 42 C N 3.913 123.167 119.300 -0.076 0.000 2.281 42 C HA 0.309 4.775 4.460 0.011 0.000 0.325 42 C C 1.611 176.576 174.990 -0.042 0.000 1.282 42 C CA -0.500 58.490 59.018 -0.046 0.000 1.640 42 C CB -0.821 26.912 27.740 -0.013 0.000 2.288 42 C HN 0.469 nan 8.230 nan 0.000 0.507 43 N N 3.001 121.677 118.700 -0.041 0.000 2.270 43 N HA -0.088 4.658 4.740 0.011 0.000 0.181 43 N C 1.706 177.229 175.510 0.022 0.000 1.016 43 N CA 1.105 54.135 53.050 -0.034 0.000 0.870 43 N CB -0.017 38.451 38.487 -0.031 0.000 0.979 43 N HN 0.687 nan 8.380 nan 0.000 0.431 44 V N 0.873 120.805 119.914 0.030 0.000 2.307 44 V HA -0.151 3.975 4.120 0.011 0.000 0.245 44 V C 1.177 177.315 176.094 0.074 0.000 1.045 44 V CA 0.935 63.269 62.300 0.056 0.000 1.024 44 V CB -0.568 31.281 31.823 0.044 0.000 0.651 44 V HN 0.248 nan 8.190 nan 0.000 0.449 48 G N 0.963 109.895 108.800 0.221 0.000 2.422 48 G HA2 -0.216 3.750 3.960 0.011 0.000 0.218 48 G HA3 -0.216 3.750 3.960 0.011 0.000 0.218 48 G C 1.625 176.715 174.900 0.317 0.000 1.140 48 G CA 1.618 46.906 45.100 0.314 0.000 0.775 48 G HN 0.780 nan 8.290 nan 0.000 0.545 49 S N 0.104 115.947 115.700 0.238 0.000 2.515 49 S HA 0.134 4.611 4.470 0.011 0.000 0.231 49 S C 2.012 176.688 174.600 0.127 0.000 0.987 49 S CA 0.443 58.763 58.200 0.200 0.000 0.936 49 S CB -0.197 63.128 63.200 0.208 0.000 0.766 49 S HN 0.301 nan 8.310 nan 0.000 0.528 50 L N -0.404 120.874 121.223 0.093 0.000 2.567 50 L HA 0.346 4.692 4.340 0.011 0.000 0.225 50 L C 2.775 179.595 176.870 -0.084 0.000 1.119 50 L CA 0.056 54.879 54.840 -0.029 0.000 0.871 50 L CB -0.147 41.864 42.059 -0.081 0.000 1.036 50 L HN 0.203 nan 8.230 nan 0.000 0.459 51 R N -0.434 120.010 120.500 -0.093 0.000 2.221 51 R HA 0.220 4.567 4.340 0.011 0.000 0.195 51 R C -0.318 175.630 176.300 -0.587 0.000 0.956 51 R CA 0.364 56.246 56.100 -0.363 0.000 1.064 51 R CB 0.612 30.642 30.300 -0.449 0.000 1.049 51 R HN 0.098 nan 8.270 nan 0.000 0.534 52 F N 0.708 120.649 119.950 -0.014 0.000 2.445 52 F HA 0.501 5.034 4.527 0.010 0.000 0.348 52 F C 0.117 175.892 175.800 -0.040 0.000 1.125 52 F CA -0.975 57.009 58.000 -0.028 0.000 0.983 52 F CB 1.647 40.641 39.000 -0.011 0.000 1.198 52 F HN -0.106 nan 8.300 nan 0.000 0.436 53 A N 4.142 126.998 122.820 0.059 0.000 2.269 53 A HA 0.895 5.222 4.320 0.011 0.000 0.319 53 A C -2.406 175.118 177.584 -0.101 0.000 1.110 53 A CA -1.657 50.372 52.037 -0.013 0.000 0.847 53 A CB 0.340 19.309 19.000 -0.053 0.000 1.161 53 A HN 0.444 nan 8.150 nan 0.000 0.497 54 P HA 0.324 nan 4.420 nan 0.000 0.274 54 P C -2.684 174.338 177.300 -0.464 0.000 1.237 54 P CA -1.188 61.630 63.100 -0.470 0.000 0.793 54 P CB -0.281 31.181 31.700 -0.396 0.000 0.977 55 P HA 0.040 nan 4.420 nan 0.000 0.272 55 P C -0.142 177.002 177.300 -0.261 0.000 1.230 55 P CA 0.183 62.995 63.100 -0.480 0.000 0.788 55 P CB 0.054 31.307 31.700 -0.745 0.000 0.949 56 A N 0.225 122.986 122.820 -0.099 0.000 2.640 56 A HA -0.131 4.195 4.320 0.011 0.000 0.300 56 A C 0.144 177.721 177.584 -0.011 0.000 1.499 56 A CA 1.347 53.390 52.037 0.009 0.000 0.759 56 A CB -2.635 16.459 19.000 0.156 0.000 1.048 56 A HN 0.595 nan 8.150 nan 0.000 0.450 57 T N -0.778 113.740 114.554 -0.060 0.000 2.993 57 T HA 0.687 5.043 4.350 0.011 0.000 0.312 57 T C -0.216 174.446 174.700 -0.065 0.000 1.115 57 T CA 0.167 62.235 62.100 -0.052 0.000 1.027 57 T CB 1.803 70.638 68.868 -0.055 0.000 1.116 57 T HN 1.774 nan 8.240 nan 0.000 0.464 58 A N 3.195 125.973 122.820 -0.070 0.000 2.317 58 A HA 0.863 5.190 4.320 0.011 0.000 0.327 58 A C -0.589 176.954 177.584 -0.068 0.000 1.178 58 A CA -0.711 51.276 52.037 -0.083 0.000 0.817 58 A CB 0.525 19.451 19.000 -0.123 0.000 1.189 58 A HN 0.822 nan 8.150 nan 0.000 0.489 59 L N 1.832 123.024 121.223 -0.053 0.000 2.295 59 L HA 0.415 4.761 4.340 0.011 0.000 0.285 59 L C -0.646 176.218 176.870 -0.010 0.000 1.035 59 L CA -0.607 54.218 54.840 -0.025 0.000 0.806 59 L CB 1.544 43.587 42.059 -0.028 0.000 1.214 59 L HN 0.636 nan 8.230 nan 0.000 0.426 60 D N 2.378 122.808 120.400 0.050 0.000 2.446 60 D HA 0.243 4.890 4.640 0.011 0.000 0.251 60 D C -1.197 175.232 176.300 0.215 0.000 1.137 60 D CA -0.355 53.732 54.000 0.144 0.000 0.890 60 D CB 0.998 41.948 40.800 0.250 0.000 1.071 60 D HN 0.359 nan 8.370 nan 0.000 0.528 61 D N 2.638 123.052 120.400 0.022 0.000 2.192 61 D HA 0.442 5.089 4.640 0.011 0.000 0.246 61 D C -0.356 175.832 176.300 -0.185 0.000 1.042 61 D CA -0.119 53.870 54.000 -0.018 0.000 0.847 61 D CB 1.055 41.738 40.800 -0.194 0.000 1.186 61 D HN 0.293 nan 8.370 nan 0.000 0.461 62 W N 0.621 121.906 121.300 -0.025 0.000 3.107 62 W HA 0.555 5.222 4.660 0.011 0.000 0.331 62 W C -0.790 175.722 176.519 -0.011 0.000 1.204 62 W CA -0.735 56.627 57.345 0.028 0.000 1.184 62 W CB 1.354 30.922 29.460 0.181 0.000 1.421 62 W HN -0.007 nan 8.180 nan 0.000 0.544 63 V N 2.066 122.105 119.914 0.209 0.000 3.001 63 V HA 0.703 4.830 4.120 0.011 0.000 0.314 63 V C -1.181 174.976 176.094 0.104 0.000 1.099 63 V CA -1.214 61.158 62.300 0.120 0.000 0.989 63 V CB 2.295 34.131 31.823 0.022 0.000 1.040 63 V HN 0.305 nan 8.190 nan 0.000 0.434 64 V N 4.777 124.684 119.914 -0.010 0.000 2.604 64 V HA 0.652 4.779 4.120 0.011 0.000 0.305 64 V C -0.505 175.492 176.094 -0.162 0.000 1.043 64 V CA -0.538 61.617 62.300 -0.241 0.000 0.888 64 V CB 1.908 33.461 31.823 -0.450 0.000 0.995 64 V HN 0.900 nan 8.190 nan 0.000 0.429 65 R N 3.530 123.914 120.500 -0.192 0.000 2.562 65 R HA 0.640 4.987 4.340 0.011 0.000 0.298 65 R C -0.993 175.235 176.300 -0.120 0.000 0.961 65 R CA -0.455 55.579 56.100 -0.110 0.000 0.881 65 R CB 2.073 32.330 30.300 -0.071 0.000 1.159 65 R HN 0.633 nan 8.270 nan 0.000 0.450 66 S N 0.751 116.399 115.700 -0.088 0.000 2.596 66 S HA 0.419 4.895 4.470 0.011 0.000 0.318 66 S C 0.339 174.903 174.600 -0.060 0.000 1.097 66 S CA -0.007 58.145 58.200 -0.080 0.000 1.080 66 S CB 1.313 64.462 63.200 -0.086 0.000 0.991 66 S HN 0.901 nan 8.310 nan 0.000 0.471 67 G N 3.191 111.961 108.800 -0.049 0.000 2.395 67 G HA2 -0.069 3.897 3.960 0.011 0.000 0.300 67 G HA3 -0.069 3.897 3.960 0.011 0.000 0.300 67 G C 1.163 176.044 174.900 -0.031 0.000 0.998 67 G CA 0.553 45.631 45.100 -0.036 0.000 1.046 67 G HN 2.083 nan 8.290 nan 0.000 0.513 68 G N -1.540 107.241 108.800 -0.031 0.000 2.166 68 G HA2 -0.321 3.645 3.960 0.011 0.000 0.260 68 G HA3 -0.321 3.645 3.960 0.011 0.000 0.260 68 G C 0.450 175.340 174.900 -0.016 0.000 0.986 68 G CA 1.163 46.250 45.100 -0.021 0.000 0.683 68 G HN 1.004 nan 8.290 nan 0.000 0.527 69 R N -0.661 119.825 120.500 -0.023 0.000 2.637 69 R HA 0.513 4.859 4.340 0.011 0.000 0.291 69 R C 0.264 176.561 176.300 -0.005 0.000 0.963 69 R CA -0.874 55.221 56.100 -0.009 0.000 0.901 69 R CB 1.865 32.156 30.300 -0.016 0.000 1.160 69 R HN 0.052 nan 8.270 nan 0.000 0.457 70 V N 4.605 124.537 119.914 0.030 0.000 2.458 70 V HA -0.053 4.074 4.120 0.011 0.000 0.287 70 V C 1.222 177.359 176.094 0.072 0.000 1.009 70 V CA 0.458 62.791 62.300 0.055 0.000 1.091 70 V CB 0.808 32.697 31.823 0.110 0.000 0.960 70 V HN 0.713 nan 8.190 nan 0.000 0.476 71 V N 1.991 121.928 119.914 0.037 0.000 3.605 71 V HA 0.745 4.871 4.120 0.011 0.000 0.284 71 V C 0.708 176.854 176.094 0.087 0.000 1.386 71 V CA 0.646 62.976 62.300 0.050 0.000 1.053 71 V CB 0.102 31.900 31.823 -0.041 0.000 0.857 71 V HN 0.920 nan 8.190 nan 0.000 0.436 72 G N -0.790 108.057 108.800 0.079 0.000 2.523 72 G HA2 0.766 4.733 3.960 0.011 0.000 0.291 72 G HA3 0.766 4.733 3.960 0.011 0.000 0.291 72 G C -1.543 173.444 174.900 0.146 0.000 1.450 72 G CA -0.097 45.064 45.100 0.102 0.000 0.790 72 G HN 0.903 nan 8.290 nan 0.000 0.496 73 A N -0.608 122.327 122.820 0.193 0.000 2.454 73 A HA 0.879 5.205 4.320 0.011 0.000 0.302 73 A C -1.659 176.066 177.584 0.235 0.000 1.079 73 A CA -0.662 51.517 52.037 0.237 0.000 0.731 73 A CB 2.109 21.329 19.000 0.368 0.000 1.299 73 A HN 1.771 nan 8.150 nan 0.000 0.413 74 L N 1.118 122.498 121.223 0.262 0.000 2.385 74 L HA 0.737 5.083 4.340 0.011 0.000 0.273 74 L C -0.547 176.477 176.870 0.257 0.000 0.990 74 L CA -0.117 54.884 54.840 0.267 0.000 0.821 74 L CB 1.613 43.852 42.059 0.301 0.000 1.279 74 L HN 0.756 nan 8.230 nan 0.000 0.412 75 R N 5.829 126.453 120.500 0.207 0.000 2.513 75 R HA 0.686 5.032 4.340 0.011 0.000 0.301 75 R C -1.509 174.880 176.300 0.148 0.000 0.968 75 R CA -0.758 55.444 56.100 0.170 0.000 0.872 75 R CB 1.865 32.251 30.300 0.143 0.000 1.177 75 R HN 0.579 nan 8.270 nan 0.000 0.444 76 L N 1.693 122.999 121.223 0.139 0.000 2.334 76 L HA 0.738 5.085 4.340 0.011 0.000 0.273 76 L C -0.177 176.735 176.870 0.069 0.000 1.013 76 L CA -1.079 53.819 54.840 0.097 0.000 0.816 76 L CB 2.069 44.177 42.059 0.082 0.000 1.278 76 L HN 0.645 nan 8.230 nan 0.000 0.431 77 A N 3.707 126.560 122.820 0.054 0.000 2.287 77 A HA 0.681 5.008 4.320 0.011 0.000 0.317 77 A C -0.851 176.740 177.584 0.011 0.000 1.220 77 A CA -0.461 51.596 52.037 0.033 0.000 0.835 77 A CB 0.755 19.788 19.000 0.055 0.000 1.180 77 A HN 0.465 nan 8.150 nan 0.000 0.500 78 L N 4.518 125.724 121.223 -0.029 0.000 2.321 78 L HA 0.343 4.690 4.340 0.011 0.000 0.272 78 L C -2.437 174.413 176.870 -0.034 0.000 1.050 78 L CA -1.912 52.895 54.840 -0.055 0.000 0.893 78 L CB 0.282 42.244 42.059 -0.161 0.000 1.272 78 L HN 0.378 nan 8.230 nan 0.000 0.435 79 P HA 0.019 nan 4.420 nan 0.000 0.264 79 P C -0.313 176.991 177.300 0.007 0.000 1.193 79 P CA -0.131 62.981 63.100 0.020 0.000 0.763 79 P CB 0.578 32.305 31.700 0.046 0.000 0.810 80 D N 2.040 122.447 120.400 0.011 0.000 2.472 80 D HA 0.211 4.857 4.640 0.011 0.000 0.237 80 D C 1.722 178.032 176.300 0.017 0.000 1.141 80 D CA 1.799 55.803 54.000 0.008 0.000 0.875 80 D CB 0.068 40.879 40.800 0.018 0.000 1.192 80 D HN 0.634 nan 8.370 nan 0.000 0.450 81 G N 1.379 110.185 108.800 0.010 0.000 3.444 81 G HA2 -0.281 3.685 3.960 0.011 0.000 0.222 81 G HA3 -0.281 3.685 3.960 0.011 0.000 0.222 81 G C 0.637 175.545 174.900 0.012 0.000 1.358 81 G CA 0.544 45.651 45.100 0.012 0.000 0.880 81 G HN 0.953 nan 8.290 nan 0.000 0.555 82 A N 1.732 124.561 122.820 0.016 0.000 2.429 82 A HA 0.573 4.899 4.320 0.011 0.000 0.242 82 A C -0.497 177.096 177.584 0.016 0.000 1.088 82 A CA 0.469 52.516 52.037 0.017 0.000 0.784 82 A CB 0.303 19.316 19.000 0.023 0.000 1.038 82 A HN 0.502 nan 8.150 nan 0.000 0.501 83 P HA 0.162 nan 4.420 nan 0.000 0.263 83 P C -0.010 177.302 177.300 0.021 0.000 1.448 83 P CA 0.283 63.393 63.100 0.018 0.000 0.983 83 P CB 0.294 32.004 31.700 0.016 0.000 1.481 84 T N -0.116 114.453 114.554 0.024 0.000 2.932 84 T HA 0.729 5.086 4.350 0.011 0.000 0.289 84 T C -1.398 173.318 174.700 0.027 0.000 1.039 84 T CA -0.675 61.443 62.100 0.031 0.000 1.024 84 T CB 1.267 70.160 68.868 0.040 0.000 1.090 84 T HN -0.026 nan 8.240 nan 0.000 0.496 85 A N 3.483 126.321 122.820 0.029 0.000 2.357 85 A HA 0.687 5.013 4.320 0.011 0.000 0.295 85 A C -0.340 177.272 177.584 0.047 0.000 1.121 85 A CA -0.735 51.316 52.037 0.024 0.000 0.742 85 A CB 0.979 19.981 19.000 0.004 0.000 1.181 85 A HN 0.768 nan 8.150 nan 0.000 0.454 86 R N 2.707 123.243 120.500 0.061 0.000 2.265 86 R HA 0.502 4.848 4.340 0.011 0.000 0.319 86 R C -1.237 175.122 176.300 0.098 0.000 1.006 86 R CA -0.321 55.834 56.100 0.092 0.000 0.880 86 R CB 1.104 31.459 30.300 0.091 0.000 1.077 86 R HN 0.465 nan 8.270 nan 0.000 0.454 87 V N 5.825 125.816 119.914 0.128 0.000 2.356 87 V HA 0.034 4.160 4.120 0.011 0.000 0.258 87 V C 0.426 176.596 176.094 0.127 0.000 1.065 87 V CA -0.005 62.379 62.300 0.140 0.000 0.935 87 V CB 1.017 32.964 31.823 0.207 0.000 1.061 87 V HN 0.791 nan 8.190 nan 0.000 0.484 88 D N 2.844 123.312 120.400 0.114 0.000 2.305 88 D HA 0.035 4.682 4.640 0.011 0.000 0.206 88 D C 0.832 177.193 176.300 0.101 0.000 0.974 88 D CA 0.858 54.916 54.000 0.096 0.000 0.871 88 D CB 0.570 41.429 40.800 0.099 0.000 0.947 88 D HN 0.677 nan 8.370 nan 0.000 0.516 89 Q N 0.229 120.109 119.800 0.133 0.000 2.313 89 Q HA 0.417 4.764 4.340 0.011 0.000 0.260 89 Q C -2.081 174.016 176.000 0.162 0.000 0.972 89 Q CA -0.479 55.409 55.803 0.142 0.000 0.886 89 Q CB 1.553 30.409 28.738 0.196 0.000 1.373 89 Q HN 0.015 nan 8.270 nan 0.000 0.416 90 L N 5.318 126.622 121.223 0.135 0.000 2.485 90 L HA 0.550 4.896 4.340 0.011 0.000 0.260 90 L C -2.093 174.810 176.870 0.056 0.000 0.998 90 L CA -0.602 54.323 54.840 0.142 0.000 0.883 90 L CB 1.428 43.607 42.059 0.201 0.000 1.196 90 L HN 0.678 nan 8.230 nan 0.000 0.443 91 L N 4.899 126.165 121.223 0.071 0.000 2.410 91 L HA 0.706 5.053 4.340 0.011 0.000 0.270 91 L C -1.335 175.550 176.870 0.024 0.000 0.983 91 L CA -0.390 54.465 54.840 0.025 0.000 0.822 91 L CB 2.232 44.325 42.059 0.057 0.000 1.285 91 L HN 0.199 nan 8.230 nan 0.000 0.409 92 V N 4.284 124.183 119.914 -0.025 0.000 2.495 92 V HA 0.330 4.457 4.120 0.011 0.000 0.298 92 V C -0.058 176.061 176.094 0.041 0.000 1.031 92 V CA -0.832 61.471 62.300 0.005 0.000 0.871 92 V CB 1.274 33.069 31.823 -0.046 0.000 0.988 92 V HN 0.778 nan 8.190 nan 0.000 0.432 93 H N 8.444 127.499 119.070 -0.026 0.000 3.195 93 H HA -0.026 4.536 4.556 0.011 0.000 0.302 93 H C -1.603 173.704 175.328 -0.035 0.000 0.950 93 H CA -0.719 55.313 56.048 -0.026 0.000 1.398 93 H CB 1.419 31.170 29.762 -0.019 0.000 1.377 93 H HN 0.384 nan 8.280 nan 0.000 0.572 94 P HA -0.047 nan 4.420 nan 0.000 0.234 94 P C 1.063 178.460 177.300 0.160 0.000 1.167 94 P CA 1.241 64.363 63.100 0.036 0.000 0.763 94 P CB 0.017 31.679 31.700 -0.063 0.000 0.835 95 G N -0.400 108.678 108.800 0.463 0.000 3.042 95 G HA2 -0.027 3.939 3.960 0.011 0.000 0.212 95 G HA3 -0.027 3.939 3.960 0.011 0.000 0.212 95 G C 1.197 176.130 174.900 0.055 0.000 1.166 95 G CA -0.079 45.146 45.100 0.208 0.000 0.767 95 G HN 0.086 nan 8.290 nan 0.000 0.546 96 R N 0.546 121.088 120.500 0.069 0.000 2.659 96 R HA 0.258 4.605 4.340 0.011 0.000 0.418 96 R C 0.249 176.548 176.300 -0.001 0.000 1.076 96 R CA -0.395 55.694 56.100 -0.018 0.000 1.093 96 R CB 0.221 30.479 30.300 -0.070 0.000 1.400 96 R HN 0.210 nan 8.270 nan 0.000 0.583 97 R N 1.112 121.617 120.500 0.008 0.000 2.560 97 R HA 0.297 4.644 4.340 0.011 0.000 0.270 97 R C 0.311 176.605 176.300 -0.009 0.000 1.074 97 R CA -0.600 55.493 56.100 -0.012 0.000 1.140 97 R CB 0.628 30.916 30.300 -0.020 0.000 1.073 97 R HN -0.037 nan 8.270 nan 0.000 0.527 98 R N 0.816 121.310 120.500 -0.010 0.000 3.418 98 R HA -0.172 4.175 4.340 0.011 0.000 0.274 98 R C 0.003 176.310 176.300 0.012 0.000 1.108 98 R CA 0.712 56.817 56.100 0.008 0.000 0.741 98 R CB -1.482 28.822 30.300 0.007 0.000 1.223 98 R HN 0.759 nan 8.270 nan 0.000 0.434 99 R N -0.996 119.512 120.500 0.012 0.000 2.531 99 R HA 0.238 4.584 4.340 0.011 0.000 0.316 99 R C 1.200 177.517 176.300 0.028 0.000 0.955 99 R CA 0.501 56.609 56.100 0.013 0.000 1.120 99 R CB 1.174 31.473 30.300 -0.001 0.000 1.361 99 R HN 0.395 nan 8.270 nan 0.000 0.534 100 G N 0.959 109.787 108.800 0.047 0.000 2.192 100 G HA2 -0.233 3.733 3.960 0.011 0.000 0.193 100 G HA3 -0.233 3.733 3.960 0.011 0.000 0.193 100 G C 0.787 175.743 174.900 0.093 0.000 0.999 100 G CA -0.024 45.122 45.100 0.077 0.000 0.659 100 G HN 0.152 nan 8.290 nan 0.000 0.503 101 I N 1.403 122.006 120.570 0.055 0.000 2.113 101 I HA -0.007 4.170 4.170 0.011 0.000 0.238 101 I C 3.091 179.271 176.117 0.105 0.000 1.070 101 I CA 1.812 63.144 61.300 0.052 0.000 1.332 101 I CB -0.729 37.272 38.000 0.001 0.000 1.044 101 I HN 0.243 nan 8.210 nan 0.000 0.402 102 G N 0.810 109.638 108.800 0.047 0.000 2.599 102 G HA2 -0.359 3.607 3.960 0.011 0.000 0.219 102 G HA3 -0.359 3.607 3.960 0.011 0.000 0.219 102 G C 1.774 176.924 174.900 0.417 0.000 1.193 102 G CA 1.256 46.382 45.100 0.043 0.000 0.778 102 G HN 0.303 nan 8.290 nan 0.000 0.589 103 R N 0.646 121.405 120.500 0.432 0.000 2.117 103 R HA -0.044 4.302 4.340 0.011 0.000 0.243 103 R C 2.815 179.323 176.300 0.346 0.000 1.143 103 R CA 1.568 57.900 56.100 0.386 0.000 0.968 103 R CB -0.361 30.078 30.300 0.232 0.000 0.863 103 R HN 0.351 nan 8.270 nan 0.000 0.444 104 A N 0.544 123.538 122.820 0.290 0.000 1.968 104 A HA -0.037 4.289 4.320 0.011 0.000 0.217 104 A C 2.111 179.913 177.584 0.363 0.000 1.169 104 A CA 0.687 52.905 52.037 0.302 0.000 0.638 104 A CB -0.263 18.924 19.000 0.312 0.000 0.812 104 A HN 0.317 nan 8.150 nan 0.000 0.446 105 L N -1.568 119.884 121.223 0.383 0.000 2.093 105 L HA -0.177 4.169 4.340 0.011 0.000 0.208 105 L C 2.573 179.640 176.870 0.329 0.000 1.085 105 L CA 1.223 56.288 54.840 0.376 0.000 0.755 105 L CB -0.359 41.895 42.059 0.325 0.000 0.904 105 L HN 0.801 nan 8.230 nan 0.000 0.435 106 W N 0.836 122.251 121.300 0.192 0.000 2.409 106 W HA -0.155 4.508 4.660 0.006 0.000 0.299 106 W C 2.403 178.943 176.519 0.035 0.000 1.203 106 W CA 1.292 58.712 57.345 0.125 0.000 1.298 106 W CB -0.024 29.510 29.460 0.124 0.000 1.127 106 W HN 0.154 nan 8.180 nan 0.000 0.528 107 A N 0.136 123.018 122.820 0.103 0.000 1.917 107 A HA -0.325 4.002 4.320 0.011 0.000 0.219 107 A C 2.054 179.516 177.584 -0.203 0.000 1.182 107 A CA 2.055 54.057 52.037 -0.059 0.000 0.633 107 A CB -1.742 17.277 19.000 0.032 0.000 0.819 107 A HN 0.596 nan 8.150 nan 0.000 0.448 108 H N -0.462 118.421 119.070 -0.312 0.000 2.389 108 H HA -0.014 4.548 4.556 0.011 0.000 0.299 108 H C 2.364 177.417 175.328 -0.458 0.000 1.081 108 H CA 1.348 57.092 56.048 -0.507 0.000 1.345 108 H CB -0.061 29.265 29.762 -0.727 0.000 1.393 108 H HN 0.452 nan 8.280 nan 0.000 0.520 109 A N 1.485 124.081 122.820 -0.375 0.000 1.865 109 A HA -0.200 4.126 4.320 0.011 0.000 0.217 109 A C 2.553 179.836 177.584 -0.501 0.000 1.191 109 A CA 1.657 53.444 52.037 -0.417 0.000 0.623 109 A CB -0.563 18.205 19.000 -0.387 0.000 0.826 109 A HN 0.424 nan 8.150 nan 0.000 0.444 110 R N -0.746 119.392 120.500 -0.604 0.000 2.120 110 R HA -0.129 4.217 4.340 0.011 0.000 0.234 110 R C 2.245 178.333 176.300 -0.353 0.000 1.123 110 R CA 1.430 57.243 56.100 -0.478 0.000 0.975 110 R CB -0.243 29.778 30.300 -0.464 0.000 0.866 110 R HN 0.803 nan 8.270 nan 0.000 0.446 111 E N 0.947 120.912 120.200 -0.391 0.000 2.106 111 E HA -0.147 4.210 4.350 0.011 0.000 0.192 111 E C 1.769 178.129 176.600 -0.400 0.000 0.984 111 E CA 0.781 56.962 56.400 -0.364 0.000 0.806 111 E CB 0.070 29.532 29.700 -0.397 0.000 0.750 111 E HN 0.268 nan 8.360 nan 0.000 0.458 112 L N 0.311 121.239 121.223 -0.492 0.000 2.093 112 L HA -0.099 4.248 4.340 0.011 0.000 0.208 112 L C 2.639 179.383 176.870 -0.210 0.000 1.085 112 L CA 0.909 55.516 54.840 -0.389 0.000 0.755 112 L CB -0.481 41.373 42.059 -0.343 0.000 0.904 112 L HN 0.196 nan 8.230 nan 0.000 0.435 113 A N 0.379 123.090 122.820 -0.181 0.000 1.865 113 A HA -0.271 4.056 4.320 0.011 0.000 0.217 113 A C 2.393 179.926 177.584 -0.084 0.000 1.191 113 A CA 1.971 53.955 52.037 -0.090 0.000 0.623 113 A CB -0.595 18.328 19.000 -0.129 0.000 0.826 113 A HN 0.273 nan 8.150 nan 0.000 0.444 114 R N -0.473 119.944 120.500 -0.137 0.000 2.096 114 R HA -0.186 4.161 4.340 0.011 0.000 0.240 114 R C 2.392 178.616 176.300 -0.127 0.000 1.139 114 R CA 2.018 58.049 56.100 -0.116 0.000 0.952 114 R CB -0.283 29.939 30.300 -0.129 0.000 0.854 114 R HN 0.672 nan 8.270 nan 0.000 0.436 115 K N -0.451 119.822 120.400 -0.212 0.000 2.103 115 K HA -0.176 4.151 4.320 0.011 0.000 0.207 115 K C 0.936 177.402 176.600 -0.224 0.000 1.048 115 K CA 1.479 57.607 56.287 -0.264 0.000 0.930 115 K CB 0.042 32.290 32.500 -0.419 0.000 0.716 115 K HN 0.326 nan 8.250 nan 0.000 0.444 116 H N 0.558 119.591 119.070 -0.061 0.000 2.517 116 H HA 0.074 4.636 4.556 0.010 0.000 0.282 116 H C -0.340 174.968 175.328 -0.034 0.000 1.023 116 H CA 0.324 56.348 56.048 -0.040 0.000 1.169 116 H CB 0.357 30.097 29.762 -0.037 0.000 1.454 116 H HN 0.312 nan 8.280 nan 0.000 0.556 117 D N 0.523 120.955 120.400 0.053 0.000 2.907 117 D HA -0.168 4.478 4.640 0.011 0.000 0.226 117 D C -0.203 176.113 176.300 0.027 0.000 1.141 117 D CA 0.522 54.539 54.000 0.028 0.000 0.779 117 D CB -0.710 40.111 40.800 0.034 0.000 1.095 117 D HN 0.310 nan 8.370 nan 0.000 0.430 118 R N -0.965 119.549 120.500 0.024 0.000 2.589 118 R HA 0.597 4.944 4.340 0.011 0.000 0.293 118 R C 1.700 177.998 176.300 -0.003 0.000 0.963 118 R CA -0.019 56.090 56.100 0.014 0.000 0.905 118 R CB 1.159 31.471 30.300 0.020 0.000 1.144 118 R HN 0.072 nan 8.270 nan 0.000 0.459 119 T N -3.377 111.179 114.554 0.004 0.000 2.990 119 T HA 0.097 4.453 4.350 0.011 0.000 0.250 119 T C 0.666 175.375 174.700 0.015 0.000 1.041 119 T CA 0.350 62.452 62.100 0.004 0.000 1.010 119 T CB 0.177 69.051 68.868 0.010 0.000 1.003 119 T HN 0.604 nan 8.240 nan 0.000 0.499 120 T N 0.255 114.825 114.554 0.026 0.000 2.916 120 T HA 0.761 5.118 4.350 0.011 0.000 0.292 120 T C -1.173 173.556 174.700 0.047 0.000 1.055 120 T CA -0.957 61.174 62.100 0.052 0.000 1.009 120 T CB 1.840 70.755 68.868 0.078 0.000 1.118 120 T HN 0.060 nan 8.240 nan 0.000 0.497 121 L N 2.139 123.412 121.223 0.083 0.000 2.346 121 L HA 0.749 5.096 4.340 0.011 0.000 0.274 121 L C 0.613 177.601 176.870 0.197 0.000 1.007 121 L CA -0.369 54.526 54.840 0.092 0.000 0.818 121 L CB 2.340 44.398 42.059 -0.001 0.000 1.284 121 L HN 1.125 nan 8.230 nan 0.000 0.424 122 T N -0.152 114.515 114.554 0.189 0.000 2.908 122 T HA 0.983 5.339 4.350 0.011 0.000 0.290 122 T C -0.640 174.216 174.700 0.260 0.000 1.034 122 T CA -0.730 61.514 62.100 0.241 0.000 1.010 122 T CB 2.148 71.131 68.868 0.191 0.000 1.068 122 T HN 0.831 nan 8.240 nan 0.000 0.481 123 A N 1.259 124.263 122.820 0.307 0.000 2.594 123 A HA 0.738 5.064 4.320 0.011 0.000 0.295 123 A C -0.319 177.423 177.584 0.265 0.000 1.071 123 A CA -0.958 51.226 52.037 0.245 0.000 0.685 123 A CB 1.440 20.560 19.000 0.201 0.000 1.285 123 A HN 0.849 nan 8.150 nan 0.000 0.405 124 T N 1.211 115.852 114.554 0.145 0.000 2.799 124 T HA 0.571 4.927 4.350 0.011 0.000 0.286 124 T C -0.494 174.159 174.700 -0.080 0.000 0.973 124 T CA -0.193 61.911 62.100 0.006 0.000 1.035 124 T CB 0.964 69.747 68.868 -0.142 0.000 0.932 124 T HN 0.621 nan 8.240 nan 0.000 0.469 125 V N 3.703 123.594 119.914 -0.038 0.000 2.656 125 V HA 0.401 4.527 4.120 0.011 0.000 0.307 125 V C -0.142 175.982 176.094 0.049 0.000 1.051 125 V CA -0.892 61.377 62.300 -0.052 0.000 0.893 125 V CB 2.212 33.918 31.823 -0.196 0.000 0.999 125 V HN 0.670 nan 8.190 nan 0.000 0.426 126 V N 5.000 124.946 119.914 0.054 0.000 2.432 126 V HA 0.446 4.572 4.120 0.011 0.000 0.271 126 V C 0.175 176.373 176.094 0.174 0.000 1.046 126 V CA -0.013 62.395 62.300 0.181 0.000 0.945 126 V CB 0.827 32.768 31.823 0.197 0.000 0.992 126 V HN 0.981 nan 8.190 nan 0.000 0.471 127 E N 2.347 122.669 120.200 0.203 0.000 2.446 127 E HA 0.512 4.868 4.350 0.011 0.000 0.267 127 E C -0.968 175.711 176.600 0.131 0.000 0.955 127 E CA -0.922 55.573 56.400 0.159 0.000 0.842 127 E CB 1.921 31.727 29.700 0.177 0.000 1.504 127 E HN 0.496 nan 8.360 nan 0.000 0.438 128 S N 0.653 116.407 115.700 0.090 0.000 2.601 128 S HA 0.264 4.740 4.470 0.011 0.000 0.271 128 S C -0.340 174.282 174.600 0.037 0.000 1.305 128 S CA -0.643 57.586 58.200 0.048 0.000 1.022 128 S CB 0.407 63.623 63.200 0.027 0.000 0.940 128 S HN 0.201 nan 8.310 nan 0.000 0.525 129 L N 3.575 124.802 121.223 0.006 0.000 2.371 129 L HA 0.354 4.701 4.340 0.011 0.000 0.272 129 L C -1.425 175.441 176.870 -0.008 0.000 1.124 129 L CA -1.813 53.024 54.840 -0.004 0.000 0.816 129 L CB 0.121 42.164 42.059 -0.026 0.000 1.129 129 L HN 0.402 nan 8.230 nan 0.000 0.448 130 P HA -0.184 nan 4.420 nan 0.000 0.218 130 P C 1.197 178.491 177.300 -0.009 0.000 1.152 130 P CA 1.347 64.446 63.100 -0.001 0.000 0.857 130 P CB 0.443 32.144 31.700 0.002 0.000 0.787 131 S N -2.420 113.269 115.700 -0.018 0.000 2.641 131 S HA 0.273 4.749 4.470 0.011 0.000 0.239 131 S C 1.233 175.807 174.600 -0.042 0.000 1.081 131 S CA 0.284 58.469 58.200 -0.024 0.000 0.904 131 S CB -0.704 62.485 63.200 -0.018 0.000 0.803 131 S HN 0.197 nan 8.310 nan 0.000 0.510 132 G N 2.792 111.557 108.800 -0.059 0.000 2.785 132 G HA2 0.273 4.240 3.960 0.011 0.000 0.256 132 G HA3 0.273 4.240 3.960 0.011 0.000 0.256 132 G C -2.534 172.281 174.900 -0.142 0.000 1.248 132 G CA -0.638 44.396 45.100 -0.110 0.000 0.914 132 G HN 0.289 nan 8.290 nan 0.000 0.580 133 P HA 0.313 nan 4.420 nan 0.000 0.268 133 P C -0.005 177.207 177.300 -0.147 0.000 1.205 133 P CA -0.077 62.899 63.100 -0.206 0.000 0.771 133 P CB 0.596 32.105 31.700 -0.318 0.000 0.858 134 A N 3.539 126.312 122.820 -0.078 0.000 2.540 134 A HA 0.106 4.433 4.320 0.011 0.000 0.239 134 A C 0.485 178.056 177.584 -0.021 0.000 1.061 134 A CA 0.125 52.140 52.037 -0.036 0.000 0.758 134 A CB -0.326 18.664 19.000 -0.017 0.000 0.991 134 A HN 0.470 nan 8.150 nan 0.000 0.502 135 Q N 0.929 120.734 119.800 0.009 0.000 2.215 135 Q HA 0.213 4.560 4.340 0.011 0.000 0.256 135 Q C -0.530 175.498 176.000 0.046 0.000 0.972 135 Q CA -0.701 55.128 55.803 0.044 0.000 0.889 135 Q CB 1.281 30.066 28.738 0.078 0.000 1.281 135 Q HN 0.826 nan 8.270 nan 0.000 0.456 136 D N 2.743 123.174 120.400 0.052 0.000 2.472 136 D HA -0.018 4.628 4.640 0.011 0.000 0.248 136 D C -1.449 174.875 176.300 0.040 0.000 1.174 136 D CA -0.951 53.072 54.000 0.038 0.000 0.883 136 D CB 0.823 41.643 40.800 0.033 0.000 1.149 136 D HN 0.207 nan 8.370 nan 0.000 0.488 137 P HA 0.066 nan 4.420 nan 0.000 0.241 137 P C 1.298 178.614 177.300 0.027 0.000 1.191 137 P CA 0.136 63.261 63.100 0.041 0.000 0.771 137 P CB 0.248 31.972 31.700 0.040 0.000 0.929 138 G N 2.614 111.423 108.800 0.015 0.000 2.514 138 G HA2 -0.217 3.749 3.960 0.011 0.000 0.217 138 G HA3 -0.217 3.749 3.960 0.011 0.000 0.217 138 G C -0.633 174.262 174.900 -0.008 0.000 1.198 138 G CA 1.025 46.127 45.100 0.003 0.000 0.780 138 G HN 0.275 nan 8.290 nan 0.000 0.565 139 P HA -0.082 nan 4.420 nan 0.000 0.216 139 P C 2.117 179.325 177.300 -0.153 0.000 1.150 139 P CA 2.013 65.072 63.100 -0.068 0.000 0.837 139 P CB -0.269 31.381 31.700 -0.084 0.000 0.786 140 A N 0.515 123.258 122.820 -0.128 0.000 1.865 140 A HA -0.129 4.198 4.320 0.011 0.000 0.217 140 A C 2.459 179.927 177.584 -0.192 0.000 1.191 140 A CA 2.492 54.418 52.037 -0.185 0.000 0.623 140 A CB -1.605 17.468 19.000 0.122 0.000 0.826 140 A HN 0.218 nan 8.150 nan 0.000 0.444 141 A N -1.286 121.504 122.820 -0.050 0.000 1.902 141 A HA -0.043 4.284 4.320 0.011 0.000 0.217 141 A C 2.053 179.583 177.584 -0.090 0.000 1.181 141 A CA 1.676 53.694 52.037 -0.031 0.000 0.623 141 A CB -0.748 18.258 19.000 0.011 0.000 0.818 141 A HN 0.720 nan 8.150 nan 0.000 0.443 142 F N 1.187 121.008 119.950 -0.216 0.000 2.069 142 F HA -0.142 4.392 4.527 0.011 0.000 0.298 142 F C 2.534 178.084 175.800 -0.416 0.000 1.113 142 F CA 1.361 59.202 58.000 -0.265 0.000 1.214 142 F CB -0.695 38.163 39.000 -0.238 0.000 0.978 142 F HN 0.255 nan 8.300 nan 0.000 0.474 143 A N 0.544 122.994 122.820 -0.615 0.000 1.892 143 A HA -0.143 4.183 4.320 0.011 0.000 0.218 143 A C 2.411 179.567 177.584 -0.712 0.000 1.188 143 A CA 2.279 53.754 52.037 -0.936 0.000 0.631 143 A CB -1.698 16.463 19.000 -1.398 0.000 0.822 143 A HN 0.578 nan 8.150 nan 0.000 0.447 144 A N -0.574 121.995 122.820 -0.419 0.000 2.015 144 A HA 0.425 4.752 4.320 0.011 0.000 0.219 144 A C 1.635 179.061 177.584 -0.263 0.000 1.163 144 A CA 1.279 53.235 52.037 -0.135 0.000 0.646 144 A CB -0.922 18.119 19.000 0.068 0.000 0.806 144 A HN 1.052 nan 8.150 nan 0.000 0.448 148 A N 0.266 122.955 122.820 -0.219 0.000 2.313 148 A HA 0.803 5.130 4.320 0.011 0.000 0.261 148 A C -0.318 177.202 177.584 -0.106 0.000 1.090 148 A CA -0.001 52.047 52.037 0.018 0.000 0.807 148 A CB 0.449 19.499 19.000 0.083 0.000 1.055 148 A HN 0.471 nan 8.150 nan 0.000 0.492 149 H N -0.586 118.682 119.070 0.330 0.000 2.851 149 H HA 0.460 5.020 4.556 0.007 0.000 0.372 149 H C -0.556 174.616 175.328 -0.261 0.000 1.158 149 H CA -0.773 55.291 56.048 0.026 0.000 1.159 149 H CB 1.108 30.865 29.762 -0.009 0.000 1.757 149 H HN 0.672 nan 8.280 nan 0.000 0.546 150 R N 1.185 121.256 120.500 -0.716 0.000 2.537 150 R HA 0.218 4.564 4.340 0.011 0.000 0.280 150 R C 0.147 176.305 176.300 -0.238 0.000 1.058 150 R CA -0.186 55.431 56.100 -0.805 0.000 1.057 150 R CB 0.413 30.194 30.300 -0.864 0.000 0.973 150 R HN 0.756 nan 8.270 nan 0.000 0.438 151 S N 0.562 116.214 115.700 -0.080 0.000 2.655 151 S HA 0.023 4.499 4.470 0.011 0.000 0.265 151 S C 0.643 175.250 174.600 0.012 0.000 1.240 151 S CA -0.611 57.606 58.200 0.029 0.000 0.986 151 S CB 1.033 64.305 63.200 0.121 0.000 0.985 151 S HN 0.721 nan 8.310 nan 0.000 0.562 152 D N -0.697 119.717 120.400 0.023 0.000 2.339 152 D HA 0.091 4.738 4.640 0.011 0.000 0.217 152 D C 0.259 176.587 176.300 0.047 0.000 1.050 152 D CA -0.246 53.766 54.000 0.020 0.000 0.856 152 D CB -0.627 40.178 40.800 0.007 0.000 0.922 152 D HN 0.563 nan 8.370 nan 0.000 0.518 153 I N 2.500 123.116 120.570 0.076 0.000 2.471 153 I HA 0.122 4.298 4.170 0.011 0.000 0.286 153 I C -1.763 174.463 176.117 0.181 0.000 1.079 153 I CA -1.839 59.516 61.300 0.091 0.000 1.398 153 I CB 0.465 38.489 38.000 0.041 0.000 1.403 153 I HN -0.191 nan 8.210 nan 0.000 0.530 154 P HA 0.035 nan 4.420 nan 0.000 0.266 154 P C -0.282 177.196 177.300 0.297 0.000 1.195 154 P CA -0.222 62.976 63.100 0.163 0.000 0.768 154 P CB 0.542 32.309 31.700 0.112 0.000 0.838 155 A N 3.153 126.105 122.820 0.220 0.000 2.366 155 A HA 0.495 4.822 4.320 0.011 0.000 0.250 155 A C 0.909 178.612 177.584 0.197 0.000 1.099 155 A CA 0.217 52.358 52.037 0.174 0.000 0.794 155 A CB -0.476 18.552 19.000 0.045 0.000 1.056 155 A HN 0.617 nan 8.150 nan 0.000 0.499 156 G N -0.331 108.556 108.800 0.144 0.000 2.353 156 G HA2 0.484 4.450 3.960 0.011 0.000 0.284 156 G HA3 0.484 4.450 3.960 0.011 0.000 0.284 156 G C -0.236 174.639 174.900 -0.040 0.000 1.172 156 G CA -0.138 45.032 45.100 0.117 0.000 0.854 156 G HN 0.633 nan 8.290 nan 0.000 0.485 157 T N 2.437 116.937 114.554 -0.090 0.000 2.727 157 T HA 0.174 4.531 4.350 0.011 0.000 0.298 157 T C -0.032 174.530 174.700 -0.230 0.000 0.942 157 T CA 0.019 62.037 62.100 -0.138 0.000 0.997 157 T CB -0.052 68.742 68.868 -0.124 0.000 0.917 157 T HN 0.563 nan 8.240 nan 0.000 0.487 158 H N 3.745 122.537 119.070 -0.463 0.000 2.517 158 H HA 0.374 4.936 4.556 0.010 0.000 0.317 158 H C -0.322 174.795 175.328 -0.352 0.000 1.080 158 H CA -0.768 54.877 56.048 -0.671 0.000 1.301 158 H CB 0.779 29.883 29.762 -1.097 0.000 1.425 158 H HN 0.597 nan 8.280 nan 0.000 0.471 159 Q N 3.797 123.268 119.800 -0.549 0.000 2.458 159 Q HA 0.301 4.647 4.340 0.011 0.000 0.282 159 Q C -1.490 174.235 176.000 -0.458 0.000 1.106 159 Q CA -0.772 54.845 55.803 -0.310 0.000 0.814 159 Q CB 2.586 31.266 28.738 -0.097 0.000 1.425 159 Q HN 0.546 nan 8.270 nan 0.000 0.437 160 W N 1.432 122.729 121.300 -0.005 0.000 2.781 160 W HA 0.541 5.207 4.660 0.011 0.000 0.333 160 W C -1.418 175.062 176.519 -0.065 0.000 1.047 160 W CA -0.637 56.685 57.345 -0.039 0.000 1.236 160 W CB 1.524 30.880 29.460 -0.173 0.000 1.394 160 W HN 0.402 nan 8.180 nan 0.000 0.466 161 L N 4.429 125.656 121.223 0.007 0.000 2.296 161 L HA 0.540 4.886 4.340 0.011 0.000 0.286 161 L C -0.817 175.983 176.870 -0.117 0.000 1.023 161 L CA -0.161 54.477 54.840 -0.336 0.000 0.812 161 L CB 1.093 42.516 42.059 -1.059 0.000 1.223 161 L HN 0.301 nan 8.230 nan 0.000 0.421 162 D N 4.583 124.927 120.400 -0.094 0.000 2.453 162 D HA 0.173 4.819 4.640 0.011 0.000 0.238 162 D C 0.593 176.844 176.300 -0.083 0.000 1.088 162 D CA -0.432 53.521 54.000 -0.078 0.000 0.854 162 D CB 1.257 42.020 40.800 -0.062 0.000 1.076 162 D HN 0.465 nan 8.370 nan 0.000 0.533 163 L N 2.922 124.084 121.223 -0.102 0.000 2.456 163 L HA -0.011 4.335 4.340 0.011 0.000 0.224 163 L C 1.313 178.134 176.870 -0.082 0.000 1.148 163 L CA 1.014 55.795 54.840 -0.098 0.000 0.825 163 L CB -0.597 41.397 42.059 -0.108 0.000 0.937 163 L HN 0.415 nan 8.230 nan 0.000 0.450 164 D N -1.071 119.284 120.400 -0.074 0.000 2.340 164 D HA 0.030 4.676 4.640 0.011 0.000 0.220 164 D C 1.976 178.252 176.300 -0.041 0.000 1.039 164 D CA 0.328 54.291 54.000 -0.062 0.000 0.866 164 D CB 0.390 41.151 40.800 -0.066 0.000 0.913 164 D HN 0.300 nan 8.370 nan 0.000 0.523 165 R N -0.833 119.654 120.500 -0.023 0.000 2.394 165 R HA 0.122 4.468 4.340 0.011 0.000 0.220 165 R C -0.081 176.266 176.300 0.079 0.000 0.887 165 R CA -0.062 56.044 56.100 0.010 0.000 1.034 165 R CB 1.017 31.319 30.300 0.003 0.000 1.179 165 R HN 0.096 nan 8.270 nan 0.000 0.561 166 H N 0.140 119.166 119.070 -0.075 0.000 3.128 166 H HA 0.146 4.709 4.556 0.011 0.000 0.336 166 H C -1.971 173.304 175.328 -0.088 0.000 1.026 166 H CA -0.884 55.119 56.048 -0.075 0.000 1.376 166 H CB 1.310 31.025 29.762 -0.078 0.000 1.882 166 H HN -0.176 nan 8.280 nan 0.000 0.479 167 D N 6.319 126.427 120.400 -0.486 0.000 2.443 167 D HA 0.220 4.867 4.640 0.011 0.000 0.221 167 D C -1.685 174.297 176.300 -0.530 0.000 1.097 167 D CA -2.454 51.313 54.000 -0.388 0.000 0.865 167 D CB 1.643 42.297 40.800 -0.243 0.000 1.034 167 D HN 0.367 nan 8.370 nan 0.000 0.511 168 P HA -0.054 nan 4.420 nan 0.000 0.237 168 P C 0.844 178.082 177.300 -0.104 0.000 1.178 168 P CA 0.053 63.062 63.100 -0.152 0.000 0.766 168 P CB 0.527 32.230 31.700 0.006 0.000 0.876 169 L N -0.898 120.251 121.223 -0.123 0.000 2.667 169 L HA 0.339 4.685 4.340 0.011 0.000 0.232 169 L C 2.204 179.024 176.870 -0.084 0.000 1.138 169 L CA -0.363 54.429 54.840 -0.080 0.000 0.921 169 L CB -1.407 40.609 42.059 -0.072 0.000 1.180 169 L HN -0.121 nan 8.230 nan 0.000 0.487 170 A N -0.729 122.022 122.820 -0.115 0.000 1.902 170 A HA -0.175 4.152 4.320 0.011 0.000 0.217 170 A C 1.802 179.349 177.584 -0.060 0.000 1.181 170 A CA 1.765 53.743 52.037 -0.097 0.000 0.623 170 A CB -0.261 18.665 19.000 -0.123 0.000 0.818 170 A HN 0.385 nan 8.150 nan 0.000 0.443 171 D N -0.690 119.681 120.400 -0.049 0.000 2.348 171 D HA 0.285 4.931 4.640 0.011 0.000 0.216 171 D C 1.216 177.502 176.300 -0.023 0.000 0.970 171 D CA 1.270 55.254 54.000 -0.028 0.000 0.889 171 D CB -0.144 40.647 40.800 -0.016 0.000 0.912 171 D HN 0.672 nan 8.370 nan 0.000 0.524 172 G N -0.114 108.669 108.800 -0.029 0.000 2.757 172 G HA2 -0.224 3.743 3.960 0.011 0.000 0.638 172 G HA3 -0.224 3.743 3.960 0.011 0.000 0.638 172 G C -0.368 174.524 174.900 -0.014 0.000 1.344 172 G CA -0.534 44.553 45.100 -0.022 0.000 0.855 172 G HN 0.096 nan 8.290 nan 0.000 0.537 173 V N 2.664 122.573 119.914 -0.009 0.000 2.555 173 V HA 0.391 4.517 4.120 0.011 0.000 0.286 173 V C -0.919 175.176 176.094 0.002 0.000 1.044 173 V CA -0.505 61.794 62.300 -0.002 0.000 1.026 173 V CB 0.843 32.666 31.823 0.000 0.000 0.981 173 V HN 0.764 nan 8.190 nan 0.000 0.480 174 P HA 0.204 nan 4.420 nan 0.000 0.269 174 P C -0.276 177.031 177.300 0.012 0.000 1.217 174 P CA -0.216 62.890 63.100 0.010 0.000 0.783 174 P CB 0.358 32.065 31.700 0.012 0.000 0.898 175 A N 2.028 124.857 122.820 0.015 0.000 2.546 175 A HA 0.177 4.503 4.320 0.011 0.000 0.243 175 A C 0.203 177.801 177.584 0.024 0.000 1.063 175 A CA -0.300 51.749 52.037 0.020 0.000 0.757 175 A CB -0.375 18.639 19.000 0.023 0.000 0.991 175 A HN 0.391 nan 8.150 nan 0.000 0.503 176 V N 5.957 125.888 119.914 0.028 0.000 2.521 176 V HA 0.179 4.305 4.120 0.011 0.000 0.286 176 V C -1.436 174.692 176.094 0.056 0.000 1.034 176 V CA -0.841 61.482 62.300 0.038 0.000 1.045 176 V CB 0.287 32.139 31.823 0.047 0.000 0.974 176 V HN 0.908 nan 8.190 nan 0.000 0.480 177 P HA 0.278 nan 4.420 nan 0.000 0.272 177 P C -0.329 177.066 177.300 0.157 0.000 1.223 177 P CA -0.323 62.830 63.100 0.088 0.000 0.784 177 P CB 0.678 32.396 31.700 0.029 0.000 0.923 178 A N 1.441 124.331 122.820 0.118 0.000 2.546 178 A HA 0.399 4.725 4.320 0.011 0.000 0.243 178 A C 1.455 179.087 177.584 0.080 0.000 1.063 178 A CA 0.846 52.932 52.037 0.082 0.000 0.757 178 A CB -1.290 17.743 19.000 0.055 0.000 0.991 178 A HN 0.963 nan 8.150 nan 0.000 0.503 179 G N 0.702 109.477 108.800 -0.041 0.000 2.213 179 G HA2 -0.214 3.753 3.960 0.011 0.000 0.226 179 G HA3 -0.214 3.753 3.960 0.011 0.000 0.226 179 G C -0.047 174.566 174.900 -0.478 0.000 0.992 179 G CA 0.451 45.383 45.100 -0.279 0.000 0.632 179 G HN 0.861 nan 8.290 nan 0.000 0.511 180 Y N 1.125 121.385 120.300 -0.067 0.000 2.487 180 Y HA 0.738 5.295 4.550 0.011 0.000 0.337 180 Y C 0.618 176.496 175.900 -0.037 0.000 1.076 180 Y CA -0.370 57.703 58.100 -0.045 0.000 1.115 180 Y CB 2.330 40.778 38.460 -0.020 0.000 1.235 180 Y HN 0.156 nan 8.280 nan 0.000 0.468 181 S N 1.587 117.358 115.700 0.119 0.000 2.632 181 S HA 0.696 5.172 4.470 0.011 0.000 0.289 181 S C -1.152 173.496 174.600 0.080 0.000 1.115 181 S CA -0.953 57.291 58.200 0.074 0.000 0.889 181 S CB 1.455 64.679 63.200 0.039 0.000 1.116 181 S HN 0.423 nan 8.310 nan 0.000 0.486 182 L N 1.858 123.113 121.223 0.053 0.000 2.334 182 L HA 0.834 5.180 4.340 0.011 0.000 0.275 182 L C -0.395 176.500 176.870 0.043 0.000 1.036 182 L CA -0.919 53.944 54.840 0.038 0.000 0.807 182 L CB 1.469 43.535 42.059 0.011 0.000 1.231 182 L HN 0.564 nan 8.230 nan 0.000 0.438 183 V N -1.404 118.542 119.914 0.053 0.000 3.130 183 V HA 0.918 5.045 4.120 0.011 0.000 0.310 183 V C -0.401 175.729 176.094 0.061 0.000 1.158 183 V CA -0.449 61.915 62.300 0.107 0.000 1.029 183 V CB 1.969 33.929 31.823 0.228 0.000 1.057 183 V HN 0.862 nan 8.190 nan 0.000 0.436 184 T N -0.604 114.005 114.554 0.091 0.000 2.901 184 T HA 0.936 5.293 4.350 0.011 0.000 0.293 184 T C -1.017 173.866 174.700 0.305 0.000 1.084 184 T CA -0.266 61.818 62.100 -0.026 0.000 1.008 184 T CB 2.105 70.711 68.868 -0.438 0.000 1.170 184 T HN 2.084 nan 8.240 nan 0.000 0.509 185 W N -0.880 120.544 121.300 0.207 0.000 2.937 185 W HA 0.792 5.458 4.660 0.010 0.000 0.360 185 W C -0.073 176.629 176.519 0.305 0.000 1.215 185 W CA -0.761 56.707 57.345 0.205 0.000 1.183 185 W CB 0.499 30.036 29.460 0.128 0.000 1.458 185 W HN 0.951 nan 8.180 nan 0.000 0.574 186 G N -0.087 108.990 108.800 0.461 0.000 3.441 186 G HA2 0.358 4.324 3.960 0.011 0.000 0.195 186 G HA3 0.358 4.324 3.960 0.011 0.000 0.195 186 G C 0.759 175.857 174.900 0.330 0.000 1.633 186 G CA 0.350 45.587 45.100 0.228 0.000 0.895 186 G HN 0.911 nan 8.290 nan 0.000 0.654 187 T N -0.976 113.670 114.554 0.154 0.000 2.951 187 T HA 0.142 4.499 4.350 0.011 0.000 0.268 187 T C 0.897 175.701 174.700 0.172 0.000 1.073 187 T CA 0.620 62.817 62.100 0.161 0.000 1.134 187 T CB -0.009 68.889 68.868 0.050 0.000 0.884 187 T HN 0.041 nan 8.240 nan 0.000 0.479 188 I N 2.510 123.163 120.570 0.138 0.000 2.378 188 I HA 0.300 4.476 4.170 0.011 0.000 0.291 188 I C 0.014 176.111 176.117 -0.033 0.000 0.992 188 I CA -0.970 60.361 61.300 0.052 0.000 1.154 188 I CB 1.041 39.046 38.000 0.008 0.000 1.315 188 I HN 0.036 nan 8.210 nan 0.000 0.448 189 T N 8.086 122.544 114.554 -0.159 0.000 2.853 189 T HA 0.176 4.532 4.350 0.011 0.000 0.298 189 T C -2.164 172.265 174.700 -0.452 0.000 0.978 189 T CA -0.589 61.204 62.100 -0.512 0.000 1.152 189 T CB 0.000 68.646 68.868 -0.371 0.000 0.914 189 T HN 0.331 nan 8.240 nan 0.000 0.539 190 P HA 0.092 nan 4.420 nan 0.000 0.267 190 P C 0.490 177.559 177.300 -0.385 0.000 1.200 190 P CA -0.285 62.570 63.100 -0.407 0.000 0.772 190 P CB 0.488 31.917 31.700 -0.451 0.000 0.855 191 D N 1.009 121.240 120.400 -0.282 0.000 2.190 191 D HA -0.207 4.440 4.640 0.011 0.000 0.200 191 D C 1.469 177.604 176.300 -0.275 0.000 0.992 191 D CA 1.321 55.184 54.000 -0.227 0.000 0.854 191 D CB -0.256 40.443 40.800 -0.168 0.000 0.936 191 D HN 0.593 nan 8.370 nan 0.000 0.462 192 E N -0.695 119.251 120.200 -0.422 0.000 2.216 192 E HA -0.114 4.242 4.350 0.011 0.000 0.192 192 E C 0.957 177.293 176.600 -0.440 0.000 0.988 192 E CA 0.460 56.579 56.400 -0.467 0.000 0.834 192 E CB 0.084 29.407 29.700 -0.629 0.000 0.772 192 E HN 0.474 nan 8.360 nan 0.000 0.479 193 Y N -1.209 118.907 120.300 -0.306 0.000 2.458 193 Y HA 0.290 4.847 4.550 0.011 0.000 0.256 193 Y C 2.004 177.720 175.900 -0.305 0.000 1.159 193 Y CA -0.165 57.728 58.100 -0.345 0.000 1.261 193 Y CB 0.464 38.569 38.460 -0.592 0.000 1.119 193 Y HN 0.100 nan 8.280 nan 0.000 0.524 194 A N 0.235 122.963 122.820 -0.153 0.000 1.877 194 A HA -0.144 4.182 4.320 0.011 0.000 0.216 194 A C 2.184 179.735 177.584 -0.056 0.000 1.186 194 A CA 2.025 53.993 52.037 -0.115 0.000 0.620 194 A CB -0.972 17.965 19.000 -0.104 0.000 0.822 194 A HN 0.223 nan 8.150 nan 0.000 0.443 195 V N 0.337 120.226 119.914 -0.042 0.000 2.323 195 V HA -0.126 4.001 4.120 0.011 0.000 0.244 195 V C -0.100 175.997 176.094 0.004 0.000 1.041 195 V CA 2.199 64.492 62.300 -0.012 0.000 1.025 195 V CB -1.662 30.155 31.823 -0.011 0.000 0.656 195 V HN 0.340 nan 8.190 nan 0.000 0.451 196 P HA -0.171 nan 4.420 nan 0.000 0.215 196 P C 1.972 179.274 177.300 0.003 0.000 1.163 196 P CA 1.658 64.771 63.100 0.023 0.000 0.894 196 P CB -0.158 31.570 31.700 0.047 0.000 0.791 197 V N 0.330 120.202 119.914 -0.070 0.000 2.287 197 V HA -0.285 3.841 4.120 0.011 0.000 0.248 197 V C 2.610 178.709 176.094 0.007 0.000 1.053 197 V CA 2.617 64.836 62.300 -0.135 0.000 1.027 197 V CB -1.768 29.900 31.823 -0.259 0.000 0.646 197 V HN 0.305 nan 8.190 nan 0.000 0.447 198 S N -0.226 115.488 115.700 0.023 0.000 2.423 198 S HA -0.188 4.289 4.470 0.011 0.000 0.231 198 S C 1.624 176.263 174.600 0.065 0.000 1.014 198 S CA 1.616 59.851 58.200 0.058 0.000 0.965 198 S CB -0.377 62.854 63.200 0.051 0.000 0.785 198 S HN 0.756 nan 8.310 nan 0.000 0.495 199 E N 0.064 120.303 120.200 0.066 0.000 2.474 199 E HA 0.228 4.584 4.350 0.011 0.000 0.195 199 E C 0.940 177.613 176.600 0.121 0.000 1.039 199 E CA -0.265 56.183 56.400 0.080 0.000 0.881 199 E CB 0.059 29.803 29.700 0.074 0.000 0.970 199 E HN 0.282 nan 8.360 nan 0.000 0.486 200 L N 1.106 122.414 121.223 0.141 0.000 2.551 200 L HA -0.104 4.242 4.340 0.011 0.000 0.230 200 L C 0.585 177.546 176.870 0.151 0.000 1.163 200 L CA 1.770 56.732 54.840 0.203 0.000 0.826 200 L CB -0.094 42.103 42.059 0.230 0.000 0.943 200 L HN 0.022 nan 8.230 nan 0.000 0.452 201 E N -1.493 118.766 120.200 0.097 0.000 3.428 201 E HA 0.244 4.601 4.350 0.011 0.000 0.191 201 E C -1.044 175.571 176.600 0.025 0.000 0.980 201 E CA -0.150 56.278 56.400 0.047 0.000 1.305 201 E CB 0.563 30.295 29.700 0.053 0.000 1.105 201 E HN 0.055 nan 8.360 nan 0.000 0.455 212 A N -0.241 122.581 122.820 0.003 0.000 2.431 212 A HA 0.573 4.899 4.320 0.011 0.000 0.239 212 A C 1.277 178.864 177.584 0.005 0.000 1.230 212 A CA 0.332 52.371 52.037 0.003 0.000 0.928 212 A CB 0.252 19.253 19.000 0.002 0.000 1.006 212 A HN 0.745 nan 8.150 nan 0.000 0.520 213 A N -0.418 122.405 122.820 0.005 0.000 2.276 213 A HA 0.102 4.428 4.320 0.011 0.000 0.212 213 A C 1.575 179.164 177.584 0.008 0.000 1.230 213 A CA 0.513 52.554 52.037 0.006 0.000 0.844 213 A CB -0.441 18.560 19.000 0.002 0.000 0.860 213 A HN 0.590 nan 8.150 nan 0.000 0.486 214 Q N -0.476 119.330 119.800 0.009 0.000 2.226 214 Q HA -0.176 4.170 4.340 0.011 0.000 0.204 214 Q C 1.483 177.494 176.000 0.018 0.000 0.975 214 Q CA 1.617 57.428 55.803 0.012 0.000 0.866 214 Q CB -0.010 28.733 28.738 0.008 0.000 0.915 214 Q HN 0.793 nan 8.270 nan 0.000 0.440 215 E N -0.814 119.397 120.200 0.017 0.000 2.299 215 E HA -0.082 4.275 4.350 0.011 0.000 0.193 215 E C 1.870 178.494 176.600 0.041 0.000 0.998 215 E CA 0.427 56.841 56.400 0.023 0.000 0.851 215 E CB 0.393 30.101 29.700 0.014 0.000 0.795 215 E HN 0.111 nan 8.360 nan 0.000 0.492 216 V N 1.348 121.284 119.914 0.037 0.000 2.343 216 V HA -0.272 3.855 4.120 0.011 0.000 0.247 216 V C 2.189 178.333 176.094 0.083 0.000 1.051 216 V CA 1.724 64.056 62.300 0.054 0.000 1.036 216 V CB -0.473 31.367 31.823 0.029 0.000 0.654 216 V HN 0.220 nan 8.190 nan 0.000 0.451 217 R N -0.310 120.222 120.500 0.053 0.000 2.092 217 R HA -0.117 4.230 4.340 0.011 0.000 0.231 217 R C 2.411 178.785 176.300 0.124 0.000 1.119 217 R CA 1.783 57.926 56.100 0.071 0.000 0.970 217 R CB -0.697 29.622 30.300 0.031 0.000 0.864 217 R HN 0.460 nan 8.270 nan 0.000 0.440 218 T N 0.230 114.834 114.554 0.084 0.000 2.904 218 T HA -0.113 4.243 4.350 0.011 0.000 0.267 218 T C 1.882 176.638 174.700 0.094 0.000 1.059 218 T CA 1.651 63.794 62.100 0.072 0.000 1.137 218 T CB -0.075 68.809 68.868 0.028 0.000 0.879 218 T HN 0.264 nan 8.240 nan 0.000 0.467 219 S N -0.167 115.595 115.700 0.102 0.000 2.395 219 S HA -0.059 4.417 4.470 0.011 0.000 0.225 219 S C 1.846 176.523 174.600 0.127 0.000 1.027 219 S CA 0.498 58.752 58.200 0.090 0.000 0.965 219 S CB -0.466 62.777 63.200 0.071 0.000 0.812 219 S HN 0.604 nan 8.310 nan 0.000 0.482 220 Y N 2.038 122.372 120.300 0.057 0.000 2.114 220 Y HA -0.019 4.537 4.550 0.010 0.000 0.284 220 Y C 2.517 178.516 175.900 0.164 0.000 1.143 220 Y CA 1.647 59.799 58.100 0.086 0.000 1.135 220 Y CB -0.827 37.691 38.460 0.097 0.000 0.980 220 Y HN 0.347 nan 8.280 nan 0.000 0.499 221 A N 0.593 123.632 122.820 0.365 0.000 1.933 221 A HA -0.224 4.102 4.320 0.011 0.000 0.218 221 A C 2.349 180.045 177.584 0.188 0.000 1.175 221 A CA 1.811 54.029 52.037 0.301 0.000 0.628 221 A CB -0.832 18.305 19.000 0.228 0.000 0.814 221 A HN 0.568 nan 8.150 nan 0.000 0.444 222 R N -0.372 120.196 120.500 0.114 0.000 2.115 222 R HA -0.145 4.202 4.340 0.011 0.000 0.230 222 R C 2.186 178.511 176.300 0.042 0.000 1.111 222 R CA 1.597 57.736 56.100 0.065 0.000 0.976 222 R CB -0.260 30.061 30.300 0.035 0.000 0.870 222 R HN 0.714 nan 8.270 nan 0.000 0.445 223 Q N -0.682 119.115 119.800 -0.005 0.000 2.119 223 Q HA -0.151 4.195 4.340 0.011 0.000 0.201 223 Q C 1.864 177.804 176.000 -0.100 0.000 0.972 223 Q CA 1.368 57.121 55.803 -0.084 0.000 0.847 223 Q CB -0.119 28.505 28.738 -0.190 0.000 0.903 223 Q HN 0.263 nan 8.270 nan 0.000 0.433 224 F N 1.650 121.535 119.950 -0.108 0.000 2.126 224 F HA -0.195 4.337 4.527 0.010 0.000 0.299 224 F C 2.078 177.872 175.800 -0.010 0.000 1.096 224 F CA 1.486 59.449 58.000 -0.063 0.000 1.255 224 F CB -0.092 38.884 39.000 -0.040 0.000 0.997 224 F HN 0.095 nan 8.300 nan 0.000 0.479 225 E N -0.914 119.410 120.200 0.208 0.000 2.107 225 E HA -0.101 4.256 4.350 0.011 0.000 0.191 225 E C 1.263 177.898 176.600 0.059 0.000 0.982 225 E CA 1.199 57.682 56.400 0.139 0.000 0.809 225 E CB -0.276 29.491 29.700 0.111 0.000 0.756 225 E HN 0.394 nan 8.360 nan 0.000 0.459 229 V N 1.275 121.114 119.914 -0.126 0.000 2.427 229 V HA -0.092 4.034 4.120 0.011 0.000 0.248 229 V C 2.285 178.194 176.094 -0.307 0.000 1.051 229 V CA 2.480 64.686 62.300 -0.156 0.000 1.048 229 V CB -0.569 31.182 31.823 -0.120 0.000 0.666 229 V HN 0.591 nan 8.190 nan 0.000 0.456 230 G N -0.220 108.200 108.800 -0.633 0.000 2.462 230 G HA2 -0.238 3.728 3.960 0.011 0.000 0.220 230 G HA3 -0.238 3.728 3.960 0.011 0.000 0.220 230 G C 1.613 176.164 174.900 -0.583 0.000 1.121 230 G CA 0.361 44.654 45.100 -1.345 0.000 0.758 230 G HN 0.456 nan 8.290 nan 0.000 0.559 231 R N -0.217 120.118 120.500 -0.276 0.000 2.356 231 R HA 0.266 4.613 4.340 0.011 0.000 0.234 231 R C 1.611 177.901 176.300 -0.018 0.000 0.929 231 R CA 0.384 56.460 56.100 -0.040 0.000 1.084 231 R CB 0.160 30.475 30.300 0.024 0.000 1.105 231 R HN 0.309 nan 8.270 nan 0.000 0.515 232 G N 1.776 110.543 108.800 -0.056 0.000 2.179 232 G HA2 -0.354 3.613 3.960 0.011 0.000 0.257 232 G HA3 -0.354 3.613 3.960 0.011 0.000 0.257 232 G C -0.091 174.805 174.900 -0.006 0.000 1.010 232 G CA 0.106 45.194 45.100 -0.021 0.000 0.736 232 G HN 0.299 nan 8.290 nan 0.000 0.513 233 R N -0.475 120.019 120.500 -0.011 0.000 2.410 233 R HA 0.656 5.003 4.340 0.011 0.000 0.288 233 R C 0.748 177.040 176.300 -0.014 0.000 1.051 233 R CA -0.547 55.557 56.100 0.006 0.000 1.021 233 R CB 0.887 31.201 30.300 0.024 0.000 1.032 233 R HN 0.278 nan 8.270 nan 0.000 0.481 234 R N 0.549 121.039 120.500 -0.016 0.000 2.596 234 R HA 0.677 5.024 4.340 0.011 0.000 0.267 234 R C -1.003 175.218 176.300 -0.132 0.000 1.026 234 R CA -0.318 55.730 56.100 -0.088 0.000 1.087 234 R CB 1.840 32.100 30.300 -0.067 0.000 1.132 234 R HN 0.706 nan 8.270 nan 0.000 0.531 235 A N 1.450 124.081 122.820 -0.316 0.000 2.515 235 A HA 0.591 4.918 4.320 0.011 0.000 0.298 235 A C -1.880 175.311 177.584 -0.654 0.000 1.059 235 A CA -0.550 51.308 52.037 -0.298 0.000 0.698 235 A CB 1.095 20.086 19.000 -0.014 0.000 1.289 235 A HN 0.644 nan 8.150 nan 0.000 0.404 236 Y N 0.796 120.924 120.300 -0.286 0.000 2.326 236 Y HA 0.564 5.120 4.550 0.010 0.000 0.329 236 Y C -0.191 175.505 175.900 -0.340 0.000 0.973 236 Y CA -0.226 57.711 58.100 -0.272 0.000 1.162 236 Y CB 1.875 40.070 38.460 -0.442 0.000 1.147 236 Y HN 0.784 nan 8.280 nan 0.000 0.456 237 H N 0.491 119.540 119.070 -0.035 0.000 2.495 237 H HA 0.646 5.208 4.556 0.010 0.000 0.348 237 H C -0.649 174.435 175.328 -0.407 0.000 1.113 237 H CA -0.765 55.038 56.048 -0.407 0.000 1.195 237 H CB 1.861 30.915 29.762 -1.181 0.000 1.521 237 H HN 0.499 nan 8.280 nan 0.000 0.509 238 T N 1.972 116.401 114.554 -0.209 0.000 2.829 238 T HA 0.580 4.937 4.350 0.011 0.000 0.280 238 T C 0.353 174.927 174.700 -0.209 0.000 0.999 238 T CA -0.850 61.133 62.100 -0.195 0.000 0.983 238 T CB 1.487 70.322 68.868 -0.056 0.000 0.968 238 T HN 0.758 nan 8.240 nan 0.000 0.446 239 G N 0.686 109.390 108.800 -0.161 0.000 2.473 239 G HA2 0.693 4.659 3.960 0.011 0.000 0.321 239 G HA3 0.693 4.659 3.960 0.011 0.000 0.321 239 G C -1.237 173.678 174.900 0.026 0.000 1.200 239 G CA -0.892 44.207 45.100 -0.003 0.000 0.963 239 G HN 0.926 nan 8.290 nan 0.000 0.483 240 A N 0.665 123.515 122.820 0.051 0.000 2.304 240 A HA 0.695 5.021 4.320 0.011 0.000 0.314 240 A C -0.704 176.940 177.584 0.101 0.000 1.187 240 A CA -0.494 51.588 52.037 0.074 0.000 0.810 240 A CB 1.561 20.589 19.000 0.047 0.000 1.183 240 A HN 0.845 nan 8.150 nan 0.000 0.487 241 V N 3.612 123.602 119.914 0.126 0.000 2.459 241 V HA 0.245 4.371 4.120 0.011 0.000 0.295 241 V C 0.197 176.334 176.094 0.071 0.000 1.029 241 V CA -0.588 61.761 62.300 0.083 0.000 0.874 241 V CB 1.517 33.377 31.823 0.062 0.000 0.985 241 V HN 0.934 nan 8.190 nan 0.000 0.438 242 H N 4.663 123.643 119.070 -0.149 0.000 2.934 242 H HA 0.121 4.683 4.556 0.011 0.000 0.273 242 H C 0.361 175.543 175.328 -0.243 0.000 1.121 242 H CA -0.365 55.435 56.048 -0.413 0.000 1.451 242 H CB 0.888 30.404 29.762 -0.410 0.000 1.469 242 H HN 0.749 nan 8.280 nan 0.000 0.476 243 D N 4.433 124.505 120.400 -0.548 0.000 2.104 243 D HA -0.158 4.488 4.640 0.011 0.000 0.194 243 D C 2.012 178.128 176.300 -0.307 0.000 0.994 243 D CA 1.421 55.227 54.000 -0.323 0.000 0.830 243 D CB -0.142 40.504 40.800 -0.257 0.000 0.959 243 D HN 0.712 nan 8.370 nan 0.000 0.452 244 A N 0.504 123.030 122.820 -0.490 0.000 1.978 244 A HA -0.151 4.175 4.320 0.011 0.000 0.220 244 A C 2.230 179.762 177.584 -0.086 0.000 1.170 244 A CA 2.497 54.382 52.037 -0.253 0.000 0.636 244 A CB -0.530 18.332 19.000 -0.229 0.000 0.810 244 A HN 0.405 nan 8.150 nan 0.000 0.448 245 T N -5.907 108.649 114.554 0.004 0.000 3.010 245 T HA 0.418 4.775 4.350 0.011 0.000 0.257 245 T C 1.364 176.096 174.700 0.053 0.000 1.020 245 T CA 1.070 63.230 62.100 0.099 0.000 0.938 245 T CB 0.173 69.166 68.868 0.210 0.000 1.049 245 T HN 1.686 nan 8.240 nan 0.000 0.522 246 G N 1.679 110.486 108.800 0.011 0.000 2.180 246 G HA2 -0.108 3.858 3.960 0.011 0.000 0.263 246 G HA3 -0.108 3.858 3.960 0.011 0.000 0.263 246 G C 0.357 175.286 174.900 0.050 0.000 0.989 246 G CA 0.138 45.252 45.100 0.023 0.000 0.692 246 G HN 1.278 nan 8.290 nan 0.000 0.526 247 A N -0.514 122.335 122.820 0.049 0.000 2.388 247 A HA 0.672 4.999 4.320 0.011 0.000 0.257 247 A C 0.477 178.040 177.584 -0.036 0.000 1.095 247 A CA -0.142 51.896 52.037 0.001 0.000 0.791 247 A CB 0.741 19.723 19.000 -0.031 0.000 1.029 247 A HN 1.395 nan 8.150 nan 0.000 0.489 248 L N 3.220 124.423 121.223 -0.032 0.000 2.433 248 L HA 0.420 4.767 4.340 0.011 0.000 0.284 248 L C 1.248 178.076 176.870 -0.070 0.000 1.120 248 L CA 0.775 55.585 54.840 -0.050 0.000 0.879 248 L CB 0.145 42.170 42.059 -0.057 0.000 1.232 248 L HN 0.770 nan 8.230 nan 0.000 0.454 249 A N 3.814 126.576 122.820 -0.095 0.000 2.014 249 A HA 0.492 4.819 4.320 0.011 0.000 0.218 249 A C 1.036 178.689 177.584 0.115 0.000 1.163 249 A CA 1.007 52.974 52.037 -0.116 0.000 0.652 249 A CB -0.511 18.410 19.000 -0.130 0.000 0.808 249 A HN 0.892 nan 8.150 nan 0.000 0.449 250 G N -2.451 106.430 108.800 0.136 0.000 2.519 250 G HA2 0.515 4.482 3.960 0.011 0.000 0.292 250 G HA3 0.515 4.482 3.960 0.011 0.000 0.292 250 G C -1.115 173.974 174.900 0.316 0.000 1.507 250 G CA -0.056 45.175 45.100 0.219 0.000 0.806 250 G HN 1.038 nan 8.290 nan 0.000 0.523 251 Y N -1.889 118.446 120.300 0.057 0.000 2.705 251 Y HA 0.895 5.452 4.550 0.011 0.000 0.332 251 Y C -0.677 175.234 175.900 0.017 0.000 1.221 251 Y CA -1.306 56.807 58.100 0.021 0.000 1.059 251 Y CB 1.379 39.883 38.460 0.073 0.000 1.298 251 Y HN 0.930 nan 8.280 nan 0.000 0.459 252 T N 1.022 115.421 114.554 -0.258 0.000 2.864 252 T HA 0.775 5.132 4.350 0.011 0.000 0.299 252 T C -1.352 173.206 174.700 -0.237 0.000 1.166 252 T CA 0.017 61.914 62.100 -0.338 0.000 1.007 252 T CB 1.134 69.895 68.868 -0.179 0.000 1.219 252 T HN 1.435 nan 8.240 nan 0.000 0.506 253 S N 0.810 116.364 115.700 -0.244 0.000 2.651 253 S HA 0.888 5.364 4.470 0.011 0.000 0.279 253 S C -1.648 172.832 174.600 -0.200 0.000 1.148 253 S CA -0.647 57.365 58.200 -0.312 0.000 0.837 253 S CB 1.709 64.672 63.200 -0.395 0.000 1.138 253 S HN 0.655 nan 8.310 nan 0.000 0.478 254 V N 1.177 120.976 119.914 -0.192 0.000 2.808 254 V HA 0.741 4.868 4.120 0.011 0.000 0.308 254 V C -0.545 175.532 176.094 -0.029 0.000 1.099 254 V CA -0.505 61.759 62.300 -0.060 0.000 0.920 254 V CB 2.050 33.869 31.823 -0.006 0.000 1.014 254 V HN 1.049 nan 8.190 nan 0.000 0.425 255 S N 4.202 119.909 115.700 0.011 0.000 2.472 255 S HA 0.716 5.192 4.470 0.011 0.000 0.303 255 S C -0.829 173.820 174.600 0.082 0.000 1.099 255 S CA -0.601 57.619 58.200 0.034 0.000 1.077 255 S CB 1.183 64.402 63.200 0.032 0.000 1.031 255 S HN 0.564 nan 8.310 nan 0.000 0.487 256 K N 3.479 123.935 120.400 0.092 0.000 2.502 256 K HA 0.335 4.661 4.320 0.011 0.000 0.254 256 K C -0.257 176.395 176.600 0.086 0.000 0.947 256 K CA -0.424 55.933 56.287 0.117 0.000 0.834 256 K CB 1.159 33.768 32.500 0.182 0.000 1.112 256 K HN 0.909 nan 8.250 nan 0.000 0.427 257 T N 0.276 114.881 114.554 0.086 0.000 2.868 257 T HA 0.117 4.473 4.350 0.011 0.000 0.292 257 T C 1.361 176.096 174.700 0.060 0.000 1.028 257 T CA -0.161 61.978 62.100 0.063 0.000 1.059 257 T CB 0.712 69.614 68.868 0.057 0.000 0.991 257 T HN 0.441 nan 8.240 nan 0.000 0.531 258 T N 1.822 116.402 114.554 0.044 0.000 2.684 258 T HA 0.099 4.455 4.350 0.011 0.000 0.267 258 T C 1.324 176.049 174.700 0.043 0.000 1.036 258 T CA 1.505 63.629 62.100 0.040 0.000 1.148 258 T CB -0.903 67.984 68.868 0.031 0.000 0.863 258 T HN 0.935 nan 8.240 nan 0.000 0.436 259 G N 0.324 109.144 108.800 0.035 0.000 2.634 259 G HA2 0.372 4.339 3.960 0.011 0.000 0.255 259 G HA3 0.372 4.339 3.960 0.011 0.000 0.255 259 G C -0.365 174.566 174.900 0.050 0.000 1.205 259 G CA -0.639 44.479 45.100 0.030 0.000 0.884 259 G HN 0.607 nan 8.290 nan 0.000 0.549 260 N N -0.266 118.466 118.700 0.053 0.000 2.610 260 N HA -0.149 4.598 4.740 0.011 0.000 0.271 260 N C -2.235 173.381 175.510 0.176 0.000 1.146 260 N CA 0.178 53.297 53.050 0.115 0.000 0.711 260 N CB -0.363 38.160 38.487 0.060 0.000 0.883 260 N HN 0.305 nan 8.380 nan 0.000 0.548 261 P HA -0.244 nan 4.420 nan 0.000 0.218 261 P C 1.093 178.448 177.300 0.093 0.000 1.146 261 P CA 1.752 64.908 63.100 0.092 0.000 0.820 261 P CB 0.191 31.926 31.700 0.059 0.000 0.778 262 A N -3.479 119.419 122.820 0.131 0.000 2.218 262 A HA 0.060 4.386 4.320 0.011 0.000 0.209 262 A C 0.272 177.803 177.584 -0.089 0.000 1.168 262 A CA 0.395 52.425 52.037 -0.011 0.000 0.804 262 A CB -0.677 18.256 19.000 -0.111 0.000 0.834 262 A HN 0.128 nan 8.150 nan 0.000 0.482 263 Y N -1.238 119.097 120.300 0.058 0.000 2.429 263 Y HA 0.630 5.186 4.550 0.010 0.000 0.342 263 Y C 0.326 176.284 175.900 0.097 0.000 1.004 263 Y CA -0.202 57.964 58.100 0.109 0.000 1.075 263 Y CB 1.940 40.481 38.460 0.135 0.000 1.214 263 Y HN 0.198 nan 8.280 nan 0.000 0.455 264 A N 2.183 125.149 122.820 0.243 0.000 2.583 264 A HA 0.802 5.129 4.320 0.011 0.000 0.289 264 A C -2.417 175.254 177.584 0.145 0.000 1.151 264 A CA -0.712 51.422 52.037 0.161 0.000 0.695 264 A CB 1.708 20.759 19.000 0.084 0.000 1.290 264 A HN 0.615 nan 8.150 nan 0.000 0.419 265 L N 0.325 121.606 121.223 0.097 0.000 2.349 265 L HA 0.671 5.017 4.340 0.011 0.000 0.278 265 L C -0.258 176.627 176.870 0.025 0.000 0.996 265 L CA -0.249 54.627 54.840 0.060 0.000 0.825 265 L CB 1.790 43.889 42.059 0.066 0.000 1.243 265 L HN 0.789 nan 8.230 nan 0.000 0.412 266 Q N 3.632 123.437 119.800 0.008 0.000 2.337 266 Q HA 0.590 4.937 4.340 0.011 0.000 0.255 266 Q C 0.151 176.100 176.000 -0.086 0.000 0.997 266 Q CA 0.044 55.833 55.803 -0.023 0.000 0.925 266 Q CB 1.151 29.896 28.738 0.012 0.000 1.212 266 Q HN 0.859 nan 8.270 nan 0.000 0.436 270 V N 3.252 123.088 119.914 -0.129 0.000 2.459 270 V HA 0.816 4.942 4.120 0.011 0.000 0.295 270 V C -0.257 175.898 176.094 0.102 0.000 1.029 270 V CA -0.772 61.539 62.300 0.019 0.000 0.874 270 V CB 1.880 33.781 31.823 0.130 0.000 0.985 270 V HN 0.716 nan 8.190 nan 0.000 0.438 271 V N 3.461 123.437 119.914 0.103 0.000 2.525 271 V HA 0.348 4.475 4.120 0.011 0.000 0.299 271 V C 0.009 176.210 176.094 0.177 0.000 1.034 271 V CA -0.720 61.665 62.300 0.141 0.000 0.863 271 V CB 1.502 33.379 31.823 0.090 0.000 0.999 271 V HN 0.938 nan 8.190 nan 0.000 0.423 272 H N 4.372 123.540 119.070 0.165 0.000 3.038 272 H HA 0.068 4.631 4.556 0.012 0.000 0.338 272 H C 1.378 176.790 175.328 0.141 0.000 1.041 272 H CA 0.761 56.919 56.048 0.182 0.000 1.394 272 H CB 0.897 30.839 29.762 0.299 0.000 1.357 272 H HN 0.632 nan 8.280 nan 0.000 0.600 273 R N 3.010 123.305 120.500 -0.342 0.000 2.153 273 R HA -0.214 4.132 4.340 0.011 0.000 0.252 273 R C 1.548 177.827 176.300 -0.034 0.000 1.158 273 R CA 2.188 58.174 56.100 -0.190 0.000 0.975 273 R CB -0.042 30.097 30.300 -0.269 0.000 0.871 273 R HN 0.723 nan 8.270 nan 0.000 0.450 274 E N -0.638 119.654 120.200 0.153 0.000 2.489 274 E HA -0.003 4.353 4.350 0.011 0.000 0.193 274 E C 0.191 176.590 176.600 -0.334 0.000 1.057 274 E CA 0.257 56.633 56.400 -0.041 0.000 0.866 274 E CB 0.394 30.056 29.700 -0.064 0.000 0.916 274 E HN 0.489 nan 8.360 nan 0.000 0.500 275 H N 0.006 119.224 119.070 0.248 0.000 2.562 275 H HA 0.299 4.861 4.556 0.010 0.000 0.249 275 H C -0.146 175.290 175.328 0.179 0.000 1.195 275 H CA -0.235 55.974 56.048 0.268 0.000 0.938 275 H CB 0.363 30.301 29.762 0.294 0.000 1.891 275 H HN -0.097 nan 8.280 nan 0.000 0.595 276 R N -0.439 120.124 120.500 0.106 0.000 2.543 276 R HA 0.390 4.736 4.340 0.011 0.000 0.268 276 R C 1.006 177.186 176.300 -0.201 0.000 1.067 276 R CA 0.748 56.841 56.100 -0.012 0.000 1.142 276 R CB 0.755 31.040 30.300 -0.026 0.000 1.110 276 R HN 0.465 nan 8.270 nan 0.000 0.549 277 G N 0.308 108.988 108.800 -0.200 0.000 2.157 277 G HA2 -0.275 3.691 3.960 0.011 0.000 0.239 277 G HA3 -0.275 3.691 3.960 0.011 0.000 0.239 277 G C 0.103 174.778 174.900 -0.375 0.000 0.982 277 G CA 0.305 45.233 45.100 -0.288 0.000 0.650 277 G HN 0.800 nan 8.290 nan 0.000 0.527 278 H N -0.485 118.570 119.070 -0.025 0.000 2.674 278 H HA 0.556 5.118 4.556 0.011 0.000 0.274 278 H C 1.659 176.945 175.328 -0.070 0.000 1.121 278 H CA 0.428 56.443 56.048 -0.056 0.000 1.132 278 H CB 0.882 30.558 29.762 -0.144 0.000 1.606 278 H HN 1.331 nan 8.280 nan 0.000 0.558 279 A N 0.732 123.564 122.820 0.021 0.000 2.832 279 A HA -0.242 4.084 4.320 0.011 0.000 0.280 279 A C 1.195 178.777 177.584 -0.003 0.000 1.464 279 A CA 0.551 52.592 52.037 0.007 0.000 0.804 279 A CB -2.174 16.835 19.000 0.014 0.000 1.020 279 A HN 0.311 nan 8.150 nan 0.000 0.563 280 L N -0.592 120.621 121.223 -0.016 0.000 2.083 280 L HA -0.044 4.302 4.340 0.011 0.000 0.209 280 L C 2.620 179.479 176.870 -0.018 0.000 1.083 280 L CA 2.682 57.497 54.840 -0.042 0.000 0.752 280 L CB -1.497 40.523 42.059 -0.065 0.000 0.899 280 L HN 0.673 nan 8.230 nan 0.000 0.433 281 G N -1.593 107.201 108.800 -0.010 0.000 2.514 281 G HA2 -0.319 3.648 3.960 0.011 0.000 0.217 281 G HA3 -0.319 3.648 3.960 0.011 0.000 0.217 281 G C 1.549 176.443 174.900 -0.010 0.000 1.198 281 G CA 1.504 46.596 45.100 -0.013 0.000 0.780 281 G HN 0.380 nan 8.290 nan 0.000 0.565 282 T N 1.098 115.651 114.554 -0.001 0.000 2.746 282 T HA -0.123 4.233 4.350 0.011 0.000 0.267 282 T C 2.260 176.965 174.700 0.008 0.000 1.039 282 T CA 1.180 63.286 62.100 0.009 0.000 1.142 282 T CB -0.309 68.569 68.868 0.016 0.000 0.866 282 T HN 0.121 nan 8.240 nan 0.000 0.444 283 L N 0.913 122.137 121.223 0.001 0.000 2.013 283 L HA -0.090 4.257 4.340 0.011 0.000 0.212 283 L C 2.066 178.935 176.870 -0.002 0.000 1.073 283 L CA 1.671 56.510 54.840 -0.001 0.000 0.753 283 L CB -0.886 41.166 42.059 -0.011 0.000 0.890 283 L HN 0.136 nan 8.230 nan 0.000 0.432 284 L N -0.542 120.676 121.223 -0.008 0.000 2.005 284 L HA -0.174 4.172 4.340 0.011 0.000 0.207 284 L C 2.547 179.412 176.870 -0.009 0.000 1.072 284 L CA 1.720 56.552 54.840 -0.013 0.000 0.744 284 L CB -1.085 40.961 42.059 -0.022 0.000 0.895 284 L HN 0.282 nan 8.230 nan 0.000 0.433 285 K N -0.806 119.590 120.400 -0.007 0.000 2.020 285 K HA -0.192 4.134 4.320 0.011 0.000 0.212 285 K C 2.085 178.700 176.600 0.025 0.000 1.050 285 K CA 1.491 57.785 56.287 0.011 0.000 0.929 285 K CB -0.310 32.208 32.500 0.031 0.000 0.714 285 K HN 0.212 nan 8.250 nan 0.000 0.443 286 L N -0.042 121.195 121.223 0.023 0.000 2.044 286 L HA -0.106 4.241 4.340 0.011 0.000 0.205 286 L C 2.570 179.450 176.870 0.016 0.000 1.075 286 L CA 0.930 55.781 54.840 0.018 0.000 0.747 286 L CB -0.566 41.502 42.059 0.015 0.000 0.903 286 L HN 0.235 nan 8.230 nan 0.000 0.435 287 A N 0.112 122.941 122.820 0.016 0.000 1.917 287 A HA -0.289 4.037 4.320 0.011 0.000 0.219 287 A C 2.112 179.730 177.584 0.057 0.000 1.182 287 A CA 2.328 54.379 52.037 0.023 0.000 0.633 287 A CB -0.853 18.154 19.000 0.010 0.000 0.819 287 A HN 0.551 nan 8.150 nan 0.000 0.448 288 N N -0.838 117.897 118.700 0.059 0.000 2.250 288 N HA -0.099 4.647 4.740 0.011 0.000 0.181 288 N C 1.797 177.349 175.510 0.070 0.000 1.017 288 N CA 1.118 54.239 53.050 0.119 0.000 0.866 288 N CB -0.114 38.409 38.487 0.060 0.000 0.985 288 N HN 0.329 nan 8.380 nan 0.000 0.429 289 L N 2.462 123.695 121.223 0.018 0.000 1.990 289 L HA -0.202 4.144 4.340 0.011 0.000 0.213 289 L C 2.350 179.197 176.870 -0.039 0.000 1.072 289 L CA 1.868 56.691 54.840 -0.028 0.000 0.755 289 L CB -0.858 41.189 42.059 -0.020 0.000 0.889 289 L HN 0.235 nan 8.230 nan 0.000 0.432 290 E N -1.848 118.353 120.200 0.001 0.000 2.097 290 E HA -0.333 4.024 4.350 0.011 0.000 0.196 290 E C 2.260 178.886 176.600 0.043 0.000 1.000 290 E CA 1.635 58.037 56.400 0.002 0.000 0.804 290 E CB -0.441 29.268 29.700 0.015 0.000 0.740 290 E HN 0.613 nan 8.360 nan 0.000 0.454 291 Y N 1.084 121.348 120.300 -0.060 0.000 2.128 291 Y HA -0.217 4.339 4.550 0.010 0.000 0.284 291 Y C 2.077 177.900 175.900 -0.127 0.000 1.154 291 Y CA 1.423 59.509 58.100 -0.023 0.000 1.149 291 Y CB -0.719 37.771 38.460 0.049 0.000 0.976 291 Y HN -0.063 nan 8.280 nan 0.000 0.505 292 V N 0.013 119.675 119.914 -0.420 0.000 2.287 292 V HA -0.314 3.812 4.120 0.011 0.000 0.248 292 V C 2.472 178.272 176.094 -0.489 0.000 1.053 292 V CA 1.848 63.648 62.300 -0.833 0.000 1.027 292 V CB -0.962 30.540 31.823 -0.535 0.000 0.646 292 V HN 0.321 nan 8.190 nan 0.000 0.447 293 L N -0.322 120.744 121.223 -0.261 0.000 2.275 293 L HA -0.066 4.280 4.340 0.011 0.000 0.215 293 L C 2.427 179.193 176.870 -0.175 0.000 1.119 293 L CA 1.569 56.299 54.840 -0.182 0.000 0.790 293 L CB -1.286 40.697 42.059 -0.126 0.000 0.919 293 L HN 0.294 nan 8.230 nan 0.000 0.443 294 R N -1.368 119.009 120.500 -0.205 0.000 2.115 294 R HA -0.119 4.227 4.340 0.011 0.000 0.230 294 R C 1.705 177.778 176.300 -0.378 0.000 1.111 294 R CA 1.081 57.019 56.100 -0.271 0.000 0.976 294 R CB 0.032 30.155 30.300 -0.296 0.000 0.870 294 R HN 0.487 nan 8.270 nan 0.000 0.445 295 H N -1.890 117.112 119.070 -0.113 0.000 2.648 295 H HA 0.141 4.704 4.556 0.010 0.000 0.265 295 H C 0.066 175.357 175.328 -0.063 0.000 0.961 295 H CA 0.286 56.308 56.048 -0.043 0.000 1.185 295 H CB 1.012 30.797 29.762 0.040 0.000 1.449 295 H HN 0.091 nan 8.280 nan 0.000 0.523 296 E N 1.155 121.322 120.200 -0.054 0.000 4.129 296 E HA 0.143 4.500 4.350 0.011 0.000 0.222 296 E C -1.809 174.750 176.600 -0.069 0.000 1.179 296 E CA -1.577 54.793 56.400 -0.051 0.000 1.334 296 E CB 0.724 30.356 29.700 -0.112 0.000 1.202 296 E HN 0.124 nan 8.360 nan 0.000 0.428 297 P HA -0.171 nan 4.420 nan 0.000 0.221 297 P C 0.447 177.718 177.300 -0.050 0.000 1.145 297 P CA 1.055 64.120 63.100 -0.059 0.000 0.795 297 P CB 0.406 32.079 31.700 -0.045 0.000 0.775 298 E N -0.447 119.733 120.200 -0.033 0.000 2.511 298 E HA 0.045 4.401 4.350 0.011 0.000 0.196 298 E C 0.293 176.866 176.600 -0.045 0.000 1.066 298 E CA -0.173 56.209 56.400 -0.031 0.000 0.871 298 E CB -0.032 29.663 29.700 -0.010 0.000 0.863 298 E HN 0.082 nan 8.360 nan 0.000 0.520 299 V N 1.490 121.372 119.914 -0.053 0.000 2.529 299 V HA -0.044 4.083 4.120 0.011 0.000 0.292 299 V C 1.003 177.042 176.094 -0.093 0.000 1.028 299 V CA 0.779 63.040 62.300 -0.065 0.000 1.074 299 V CB 1.063 32.846 31.823 -0.066 0.000 0.958 299 V HN 0.137 nan 8.190 nan 0.000 0.481 300 R N 3.271 123.695 120.500 -0.127 0.000 2.551 300 R HA 0.431 4.778 4.340 0.011 0.000 0.202 300 R C -0.318 175.889 176.300 -0.155 0.000 0.861 300 R CA 0.262 56.276 56.100 -0.143 0.000 1.018 300 R CB 0.387 30.591 30.300 -0.159 0.000 1.435 300 R HN 0.629 nan 8.270 nan 0.000 0.659 301 L N 1.503 122.599 121.223 -0.211 0.000 2.298 301 L HA 0.551 4.898 4.340 0.011 0.000 0.284 301 L C -0.998 175.929 176.870 0.094 0.000 1.013 301 L CA -0.913 53.856 54.840 -0.119 0.000 0.824 301 L CB 2.053 43.852 42.059 -0.433 0.000 1.221 301 L HN -0.254 nan 8.230 nan 0.000 0.418 302 V N 2.932 122.926 119.914 0.133 0.000 2.495 302 V HA 0.403 4.529 4.120 0.011 0.000 0.298 302 V C -0.047 176.091 176.094 0.075 0.000 1.031 302 V CA -0.672 61.700 62.300 0.119 0.000 0.871 302 V CB 1.891 33.750 31.823 0.059 0.000 0.988 302 V HN 0.834 nan 8.190 nan 0.000 0.432 303 E N 2.499 122.610 120.200 -0.148 0.000 2.264 303 E HA 0.848 5.205 4.350 0.011 0.000 0.260 303 E C -0.804 175.664 176.600 -0.219 0.000 0.961 303 E CA -0.708 55.356 56.400 -0.560 0.000 0.834 303 E CB 2.545 31.554 29.700 -1.152 0.000 1.230 303 E HN 0.497 nan 8.360 nan 0.000 0.412 304 T N -1.009 113.351 114.554 -0.323 0.000 2.749 304 T HA 0.627 4.983 4.350 0.011 0.000 0.310 304 T C -2.093 172.428 174.700 -0.299 0.000 1.496 304 T CA -0.142 61.773 62.100 -0.309 0.000 1.006 304 T CB 1.592 70.136 68.868 -0.540 0.000 1.457 304 T HN 0.830 nan 8.240 nan 0.000 0.497 305 A N 2.593 125.255 122.820 -0.264 0.000 2.488 305 A HA 0.815 5.141 4.320 0.011 0.000 0.298 305 A C -1.218 176.265 177.584 -0.168 0.000 1.044 305 A CA -0.780 51.091 52.037 -0.276 0.000 0.693 305 A CB 1.289 20.038 19.000 -0.418 0.000 1.272 305 A HN 0.691 nan 8.150 nan 0.000 0.402 306 N N 0.563 119.172 118.700 -0.151 0.000 2.312 306 N HA 0.638 5.385 4.740 0.011 0.000 0.296 306 N C -0.188 175.302 175.510 -0.034 0.000 1.193 306 N CA -0.362 52.634 53.050 -0.091 0.000 0.773 306 N CB 2.174 40.587 38.487 -0.123 0.000 1.435 306 N HN 0.895 nan 8.380 nan 0.000 0.484 307 A N 0.520 123.344 122.820 0.007 0.000 2.511 307 A HA 0.022 4.349 4.320 0.011 0.000 0.242 307 A C 1.244 178.827 177.584 -0.001 0.000 1.069 307 A CA -0.029 52.036 52.037 0.047 0.000 0.763 307 A CB -0.214 18.818 19.000 0.054 0.000 1.001 307 A HN 0.800 nan 8.150 nan 0.000 0.498 308 E N 1.619 121.826 120.200 0.011 0.000 2.516 308 E HA -0.158 4.198 4.350 0.011 0.000 0.199 308 E C 0.148 176.706 176.600 -0.070 0.000 1.069 308 E CA 1.018 57.383 56.400 -0.059 0.000 0.876 308 E CB -0.002 29.681 29.700 -0.028 0.000 0.843 308 E HN 0.770 nan 8.360 nan 0.000 0.530 309 D N 1.493 121.902 120.400 0.016 0.000 2.366 309 D HA -0.101 4.545 4.640 0.011 0.000 0.205 309 D C -0.071 176.346 176.300 0.195 0.000 1.022 309 D CA -0.064 53.998 54.000 0.103 0.000 0.868 309 D CB -0.388 40.465 40.800 0.088 0.000 0.953 309 D HN 0.201 nan 8.370 nan 0.000 0.514 310 N N 0.465 119.232 118.700 0.110 0.000 2.609 310 N HA 0.082 4.828 4.740 0.011 0.000 0.234 310 N C 0.402 175.983 175.510 0.117 0.000 1.001 310 N CA -0.592 52.545 53.050 0.145 0.000 0.926 310 N CB 0.189 38.714 38.487 0.062 0.000 1.130 310 N HN 0.059 nan 8.380 nan 0.000 0.510 311 H N 0.361 119.422 119.070 -0.015 0.000 2.326 311 H HA 0.012 4.570 4.556 0.005 0.000 0.301 311 H C -1.133 174.181 175.328 -0.023 0.000 1.081 311 H CA 0.192 56.229 56.048 -0.018 0.000 1.334 311 H CB -0.930 28.824 29.762 -0.014 0.000 1.385 311 H HN 0.419 nan 8.280 nan 0.000 0.504 315 A N 1.171 123.980 122.820 -0.017 0.000 1.933 315 A HA -0.105 4.221 4.320 0.011 0.000 0.218 315 A C 2.150 179.738 177.584 0.006 0.000 1.175 315 A CA 2.253 54.294 52.037 0.006 0.000 0.628 315 A CB -0.678 18.339 19.000 0.028 0.000 0.814 315 A HN 0.249 nan 8.150 nan 0.000 0.444 316 V N 0.505 120.418 119.914 -0.002 0.000 2.407 316 V HA -0.297 3.830 4.120 0.011 0.000 0.248 316 V C 2.128 178.233 176.094 0.018 0.000 1.055 316 V CA 2.276 64.578 62.300 0.003 0.000 1.049 316 V CB -1.157 30.659 31.823 -0.012 0.000 0.662 316 V HN 0.647 nan 8.190 nan 0.000 0.455 317 N N 0.094 118.789 118.700 -0.009 0.000 2.216 317 N HA -0.072 4.674 4.740 0.011 0.000 0.183 317 N C 1.937 177.547 175.510 0.167 0.000 1.017 317 N CA 1.045 54.114 53.050 0.031 0.000 0.861 317 N CB -0.251 38.112 38.487 -0.205 0.000 0.986 317 N HN 0.477 nan 8.380 nan 0.000 0.428 318 A N 1.114 123.978 122.820 0.073 0.000 1.933 318 A HA 0.017 4.343 4.320 0.011 0.000 0.218 318 A C 2.208 179.808 177.584 0.025 0.000 1.175 318 A CA 1.536 53.608 52.037 0.058 0.000 0.628 318 A CB -0.703 18.305 19.000 0.013 0.000 0.814 318 A HN 0.333 nan 8.150 nan 0.000 0.444 319 A N -1.352 121.486 122.820 0.030 0.000 2.172 319 A HA 0.154 4.480 4.320 0.011 0.000 0.216 319 A C 1.512 179.117 177.584 0.036 0.000 1.154 319 A CA 1.129 53.174 52.037 0.014 0.000 0.701 319 A CB -0.270 18.746 19.000 0.026 0.000 0.789 319 A HN 0.360 nan 8.150 nan 0.000 0.465 320 L N -1.895 119.381 121.223 0.088 0.000 2.640 320 L HA 0.331 4.678 4.340 0.011 0.000 0.230 320 L C 1.676 178.571 176.870 0.043 0.000 1.123 320 L CA 0.956 55.873 54.840 0.129 0.000 0.900 320 L CB -0.157 42.030 42.059 0.214 0.000 1.146 320 L HN 0.555 nan 8.230 nan 0.000 0.484 321 G N -1.422 107.318 108.800 -0.100 0.000 2.195 321 G HA2 -0.281 3.685 3.960 0.011 0.000 0.224 321 G HA3 -0.281 3.685 3.960 0.011 0.000 0.224 321 G C 0.360 175.172 174.900 -0.146 0.000 0.990 321 G CA -0.479 44.476 45.100 -0.242 0.000 0.639 321 G HN 0.154 nan 8.290 nan 0.000 0.514 322 F N 2.577 122.500 119.950 -0.045 0.000 2.571 322 F HA 0.398 4.933 4.527 0.013 0.000 0.384 322 F C 1.119 176.893 175.800 -0.043 0.000 1.058 322 F CA 0.552 58.525 58.000 -0.044 0.000 1.200 322 F CB 0.474 39.429 39.000 -0.074 0.000 1.077 322 F HN 0.135 nan 8.300 nan 0.000 0.558 323 E N 5.376 125.667 120.200 0.152 0.000 2.195 323 E HA 0.325 4.682 4.350 0.011 0.000 0.271 323 E C -2.498 174.174 176.600 0.120 0.000 0.923 323 E CA -2.359 54.105 56.400 0.107 0.000 0.790 323 E CB 1.337 31.091 29.700 0.091 0.000 1.155 323 E HN 0.206 nan 8.360 nan 0.000 0.402 324 P HA 0.012 nan 4.420 nan 0.000 0.276 324 P C -1.013 176.352 177.300 0.109 0.000 1.243 324 P CA 0.398 63.524 63.100 0.042 0.000 0.768 324 P CB 0.369 32.065 31.700 -0.007 0.000 0.856 325 Y N 3.194 123.500 120.300 0.009 0.000 2.740 325 Y HA 0.129 4.685 4.550 0.010 0.000 0.257 325 Y C 0.154 176.099 175.900 0.075 0.000 1.064 325 Y CA 0.565 58.711 58.100 0.077 0.000 1.351 325 Y CB 0.583 39.180 38.460 0.229 0.000 1.439 325 Y HN 0.319 nan 8.280 nan 0.000 0.488 326 D N -0.438 120.122 120.400 0.266 0.000 2.531 326 D HA 0.306 4.952 4.640 0.011 0.000 0.244 326 D C -1.348 175.029 176.300 0.129 0.000 1.090 326 D CA -0.929 53.197 54.000 0.210 0.000 0.989 326 D CB 1.409 42.454 40.800 0.410 0.000 1.433 326 D HN 0.070 nan 8.370 nan 0.000 0.492 327 R N 0.142 120.731 120.500 0.148 0.000 2.343 327 R HA 0.332 4.679 4.340 0.011 0.000 0.320 327 R C -1.126 175.325 176.300 0.252 0.000 0.956 327 R CA -0.792 55.374 56.100 0.109 0.000 0.836 327 R CB 0.690 31.040 30.300 0.083 0.000 1.151 327 R HN 0.384 nan 8.270 nan 0.000 0.450 328 W N 5.252 126.521 121.300 -0.052 0.000 2.360 328 W HA 0.244 4.904 4.660 0.001 0.000 0.344 328 W C -0.516 175.735 176.519 -0.447 0.000 1.025 328 W CA -0.741 56.485 57.345 -0.198 0.000 1.480 328 W CB 0.611 29.934 29.460 -0.227 0.000 1.350 328 W HN 0.171 nan 8.180 nan 0.000 0.382 329 V N 5.257 125.114 119.914 -0.095 0.000 2.439 329 V HA 0.331 4.457 4.120 0.011 0.000 0.282 329 V C -0.103 175.888 176.094 -0.172 0.000 1.039 329 V CA -0.866 61.365 62.300 -0.116 0.000 0.913 329 V CB 0.590 32.516 31.823 0.172 0.000 0.983 329 V HN 0.032 nan 8.190 nan 0.000 0.460 330 F N 3.290 123.388 119.950 0.246 0.000 2.411 330 F HA 0.549 5.067 4.527 -0.013 0.000 0.350 330 F C -0.105 175.855 175.800 0.267 0.000 1.114 330 F CA -0.388 57.767 58.000 0.258 0.000 1.135 330 F CB 0.737 39.833 39.000 0.159 0.000 1.120 330 F HN 0.416 nan 8.300 nan 0.000 0.495 331 W N 0.803 122.241 121.300 0.229 0.000 2.850 331 W HA 0.692 5.384 4.660 0.052 0.000 0.349 331 W C -0.230 176.404 176.519 0.191 0.000 1.133 331 W CA -0.860 56.584 57.345 0.166 0.000 1.117 331 W CB 1.772 31.285 29.460 0.089 0.000 1.442 331 W HN 0.374 nan 8.180 nan 0.000 0.575 332 T N 0.284 115.109 114.554 0.452 0.000 2.923 332 T HA 0.806 5.162 4.350 0.011 0.000 0.311 332 T C -1.597 173.316 174.700 0.355 0.000 1.183 332 T CA -0.380 61.923 62.100 0.339 0.000 1.020 332 T CB 0.964 69.972 68.868 0.233 0.000 1.165 332 T HN 0.829 nan 8.240 nan 0.000 0.482 333 A N 2.699 125.716 122.820 0.329 0.000 2.606 333 A HA 0.760 5.086 4.320 0.011 0.000 0.293 333 A C -0.984 176.735 177.584 0.225 0.000 1.082 333 A CA -0.816 51.422 52.037 0.336 0.000 0.685 333 A CB 1.332 20.634 19.000 0.502 0.000 1.284 333 A HN 0.814 nan 8.150 nan 0.000 0.408 334 E N 0.673 120.989 120.200 0.192 0.000 2.338 334 E HA 0.377 4.734 4.350 0.011 0.000 0.272 334 E C 1.154 177.793 176.600 0.064 0.000 1.029 334 E CA 0.250 56.716 56.400 0.110 0.000 0.872 334 E CB 1.383 31.141 29.700 0.096 0.000 1.015 334 E HN 0.740 nan 8.360 nan 0.000 0.417 335 A N 3.612 126.434 122.820 0.004 0.000 1.972 335 A HA 0.078 4.404 4.320 0.011 0.000 0.219 335 A C 1.146 178.698 177.584 -0.055 0.000 1.169 335 A CA 1.317 53.315 52.037 -0.066 0.000 0.635 335 A CB -0.778 18.175 19.000 -0.079 0.000 0.810 335 A HN 0.898 nan 8.150 nan 0.000 0.446 336 G N -1.810 106.982 108.800 -0.014 0.000 2.757 336 G HA2 0.044 4.010 3.960 0.011 0.000 0.638 336 G HA3 0.044 4.010 3.960 0.011 0.000 0.638 336 G C -2.947 171.939 174.900 -0.023 0.000 1.344 336 G CA -0.424 44.673 45.100 -0.005 0.000 0.855 336 G HN 0.434 nan 8.290 nan 0.000 0.537 337 P HA 0.560 nan 4.420 nan 0.000 0.277 337 P C 0.410 177.688 177.300 -0.036 0.000 1.271 337 P CA -0.152 62.934 63.100 -0.022 0.000 0.795 337 P CB 1.103 32.796 31.700 -0.012 0.000 1.101 338 S N -1.670 114.008 115.700 -0.037 0.000 2.559 338 S HA 0.215 4.692 4.470 0.011 0.000 0.226 338 S C -0.120 174.459 174.600 -0.036 0.000 1.000 338 S CA 0.103 58.275 58.200 -0.046 0.000 0.948 338 S CB -0.051 63.117 63.200 -0.053 0.000 0.870 338 S HN 0.460 nan 8.310 nan 0.000 0.497 339 D N 0.000 120.385 120.400 -0.025 0.000 6.856 339 D HA 0.000 4.646 4.640 0.011 0.000 0.175 339 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 339 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683