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 3mbw_1_A DATA FIRST_RESID 25 DATA SEQUENCE QGKEVVLLDF AAAGGELGWL THPYGKGWDL MQNIMNDMPI YMYSVcNVMS DATA SEQUENCE GDQDNWLRTN WVYRGEAERI FIELKFTVRD cNSFPGGASS cKETFNLYYA DATA SEQUENCE ESDLDYGTNF QKRLFTKIDT IAPDEITVSS DFEARHVKLN VEERSVGPLT DATA SEQUENCE RKGFYLAFQD IGAcVALLSV RVYYKKcPEL LQGLAHFPET IAGSDAPSLA DATA SEQUENCE TVAGTcVDHA VVPPGGEEPR MHcAVDGEWL VPIGQcLcQA GYEXXXDAcQ DATA SEQUENCE AcSPGFFKFE ASESPcLEcP EHXXXXXXGA TScEcEXXXX RAPQXXASMP DATA SEQUENCE c 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 175.945 176.000 -0.092 0.000 1.003 25 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 25 Q CB 0.000 28.670 28.738 -0.114 0.000 1.108 26 G N 0.542 109.267 108.800 -0.125 0.000 3.075 26 G HA2 0.472 4.421 3.960 -0.018 0.000 0.156 26 G HA3 0.472 4.421 3.960 -0.018 0.000 0.156 26 G C -1.077 173.745 174.900 -0.130 0.000 1.403 26 G CA -0.429 44.593 45.100 -0.131 0.000 1.033 26 G HN 0.411 nan 8.290 nan 0.000 0.589 27 K N 0.806 121.124 120.400 -0.136 0.000 2.183 27 K HA 0.453 4.762 4.320 -0.018 0.000 0.274 27 K C -0.499 175.995 176.600 -0.176 0.000 1.009 27 K CA -0.316 55.890 56.287 -0.135 0.000 0.888 27 K CB 1.235 33.675 32.500 -0.100 0.000 1.078 27 K HN 0.559 nan 8.250 nan 0.000 0.459 28 E N 0.826 120.905 120.200 -0.202 0.000 2.191 28 E HA 0.387 4.726 4.350 -0.018 0.000 0.278 28 E C -0.884 175.575 176.600 -0.235 0.000 0.972 28 E CA -0.797 55.468 56.400 -0.226 0.000 0.804 28 E CB 1.864 31.337 29.700 -0.379 0.000 1.110 28 E HN 0.235 nan 8.360 nan 0.000 0.394 29 V N 3.460 123.166 119.914 -0.347 0.000 2.350 29 V HA 0.163 4.273 4.120 -0.018 0.000 0.285 29 V C -0.140 175.875 176.094 -0.131 0.000 1.014 29 V CA -0.896 61.180 62.300 -0.373 0.000 0.831 29 V CB 1.320 32.678 31.823 -0.775 0.000 1.000 29 V HN 0.431 nan 8.190 nan 0.000 0.433 30 V N 6.817 126.741 119.914 0.017 0.000 2.427 30 V HA 0.226 4.335 4.120 -0.018 0.000 0.268 30 V C 0.959 177.154 176.094 0.168 0.000 1.046 30 V CA 0.090 62.473 62.300 0.139 0.000 0.970 30 V CB 1.117 33.001 31.823 0.103 0.000 1.001 30 V HN 0.774 nan 8.190 nan 0.000 0.476 31 L N 4.875 126.236 121.223 0.231 0.000 2.408 31 L HA 0.378 4.707 4.340 -0.018 0.000 0.215 31 L C 0.123 177.093 176.870 0.167 0.000 1.081 31 L CA 0.660 55.624 54.840 0.206 0.000 0.840 31 L CB 0.336 42.552 42.059 0.263 0.000 1.002 31 L HN 0.476 nan 8.230 nan 0.000 0.468 32 L N -0.622 120.731 121.223 0.217 0.000 2.545 32 L HA 0.539 4.868 4.340 -0.018 0.000 0.258 32 L C -2.121 174.919 176.870 0.283 0.000 0.942 32 L CA -0.199 54.788 54.840 0.245 0.000 0.855 32 L CB 2.187 44.407 42.059 0.268 0.000 1.374 32 L HN -0.199 nan 8.230 nan 0.000 0.411 33 D N 2.813 123.382 120.400 0.281 0.000 2.319 33 D HA 0.114 4.743 4.640 -0.018 0.000 0.237 33 D C 0.199 176.644 176.300 0.242 0.000 1.353 33 D CA -0.332 53.823 54.000 0.259 0.000 0.992 33 D CB 0.577 41.475 40.800 0.164 0.000 1.368 33 D HN 0.387 nan 8.370 nan 0.000 0.564 34 F N 3.721 123.794 119.950 0.206 0.000 2.069 34 F HA -0.091 4.425 4.527 -0.020 0.000 0.298 34 F C 1.976 177.773 175.800 -0.005 0.000 1.113 34 F CA 2.214 60.260 58.000 0.077 0.000 1.214 34 F CB 0.039 39.063 39.000 0.040 0.000 0.978 34 F HN 0.413 nan 8.300 nan 0.000 0.474 35 A N -0.153 122.668 122.820 0.001 0.000 2.121 35 A HA 0.107 4.417 4.320 -0.018 0.000 0.218 35 A C 2.167 179.681 177.584 -0.117 0.000 1.154 35 A CA 1.288 53.276 52.037 -0.082 0.000 0.679 35 A CB -1.320 17.738 19.000 0.096 0.000 0.795 35 A HN 0.514 nan 8.150 nan 0.000 0.458 36 A N -0.726 122.044 122.820 -0.084 0.000 2.081 36 A HA 0.471 4.781 4.320 -0.018 0.000 0.214 36 A C 2.148 179.660 177.584 -0.121 0.000 1.158 36 A CA 1.033 53.031 52.037 -0.064 0.000 0.724 36 A CB -0.494 18.503 19.000 -0.005 0.000 0.826 36 A HN 0.892 nan 8.150 nan 0.000 0.463 37 A N -0.818 121.872 122.820 -0.216 0.000 2.209 37 A HA 0.355 4.665 4.320 -0.018 0.000 0.212 37 A C 1.806 179.198 177.584 -0.320 0.000 1.158 37 A CA 1.116 53.003 52.037 -0.250 0.000 0.742 37 A CB -1.170 17.649 19.000 -0.301 0.000 0.790 37 A HN 1.760 nan 8.150 nan 0.000 0.472 38 G N -1.827 106.770 108.800 -0.338 0.000 2.341 38 G HA2 0.076 4.026 3.960 -0.018 0.000 0.292 38 G HA3 0.076 4.026 3.960 -0.018 0.000 0.292 38 G C 1.540 176.013 174.900 -0.712 0.000 1.021 38 G CA 1.023 45.932 45.100 -0.319 0.000 0.905 38 G HN 2.058 nan 8.290 nan 0.000 0.508 39 G N -1.008 107.086 108.800 -1.177 0.000 2.304 39 G HA2 -0.361 3.588 3.960 -0.018 0.000 0.252 39 G HA3 -0.361 3.588 3.960 -0.018 0.000 0.252 39 G C 0.996 175.454 174.900 -0.737 0.000 1.014 39 G CA 1.189 45.303 45.100 -1.643 0.000 0.619 39 G HN 0.820 nan 8.290 nan 0.000 0.525 40 E N -0.521 119.394 120.200 -0.474 0.000 2.331 40 E HA -0.013 4.327 4.350 -0.018 0.000 0.199 40 E C 0.996 177.501 176.600 -0.158 0.000 1.008 40 E CA 0.655 56.913 56.400 -0.237 0.000 0.843 40 E CB 0.025 29.627 29.700 -0.163 0.000 0.761 40 E HN 0.468 nan 8.360 nan 0.000 0.507 41 L N 0.648 121.745 121.223 -0.210 0.000 2.260 41 L HA 0.346 4.676 4.340 -0.018 0.000 0.289 41 L C -0.028 176.822 176.870 -0.033 0.000 1.057 41 L CA -0.055 54.739 54.840 -0.076 0.000 0.811 41 L CB 1.250 43.262 42.059 -0.079 0.000 1.184 41 L HN -0.160 nan 8.230 nan 0.000 0.429 42 G N 4.786 113.661 108.800 0.124 0.000 2.422 42 G HA2 0.446 4.396 3.960 -0.018 0.000 0.317 42 G HA3 0.446 4.396 3.960 -0.018 0.000 0.317 42 G C -1.626 173.528 174.900 0.422 0.000 1.210 42 G CA -0.370 44.864 45.100 0.223 0.000 0.930 42 G HN 0.513 nan 8.290 nan 0.000 0.468 43 W N 2.603 124.010 121.300 0.178 0.000 2.469 43 W HA 0.452 5.102 4.660 -0.018 0.000 0.320 43 W C 0.355 176.842 176.519 -0.053 0.000 1.086 43 W CA -1.683 55.660 57.345 -0.005 0.000 1.211 43 W CB 1.313 30.627 29.460 -0.245 0.000 1.298 43 W HN 0.451 nan 8.180 nan 0.000 0.525 44 L N 3.918 125.231 121.223 0.149 0.000 2.485 44 L HA 0.372 4.702 4.340 -0.018 0.000 0.275 44 L C 0.510 177.356 176.870 -0.041 0.000 1.207 44 L CA 0.619 55.485 54.840 0.043 0.000 0.855 44 L CB 0.601 42.653 42.059 -0.011 0.000 1.114 44 L HN 0.514 nan 8.230 nan 0.000 0.485 45 T N 0.745 115.310 114.554 0.018 0.000 2.841 45 T HA 0.446 4.786 4.350 -0.018 0.000 0.283 45 T C -0.908 173.845 174.700 0.089 0.000 1.000 45 T CA -0.670 61.465 62.100 0.059 0.000 0.977 45 T CB 1.274 70.233 68.868 0.151 0.000 0.979 45 T HN 0.808 nan 8.240 nan 0.000 0.446 46 H N 2.864 121.938 119.070 0.006 0.000 2.782 46 H HA 0.524 5.069 4.556 -0.018 0.000 0.347 46 H C -2.748 172.697 175.328 0.195 0.000 1.038 46 H CA -1.730 54.362 56.048 0.073 0.000 1.255 46 H CB 2.079 31.860 29.762 0.033 0.000 1.623 46 H HN 0.462 nan 8.280 nan 0.000 0.525 47 P HA 0.015 nan 4.420 nan 0.000 0.267 47 P C -0.213 177.000 177.300 -0.144 0.000 1.200 47 P CA 0.363 63.182 63.100 -0.469 0.000 0.772 47 P CB -0.076 31.468 31.700 -0.261 0.000 0.855 48 Y N 0.385 120.627 120.300 -0.097 0.000 2.881 48 Y HA 0.268 4.808 4.550 -0.018 0.000 0.335 48 Y C 1.844 177.760 175.900 0.026 0.000 1.263 48 Y CA 0.117 58.226 58.100 0.014 0.000 1.572 48 Y CB -1.343 37.137 38.460 0.034 0.000 1.237 48 Y HN 0.940 nan 8.280 nan 0.000 0.568 49 G N 0.458 109.294 108.800 0.061 0.000 4.655 49 G HA2 -0.221 3.729 3.960 -0.018 0.000 0.220 49 G HA3 -0.221 3.729 3.960 -0.018 0.000 0.220 49 G C 0.759 175.704 174.900 0.075 0.000 1.403 49 G CA 0.818 45.959 45.100 0.069 0.000 0.931 49 G HN 1.687 nan 8.290 nan 0.000 0.654 50 K N 1.828 122.256 120.400 0.046 0.000 2.494 50 K HA 0.467 4.777 4.320 -0.018 0.000 0.273 50 K C 1.518 178.158 176.600 0.066 0.000 0.970 50 K CA 1.828 58.138 56.287 0.038 0.000 0.963 50 K CB 0.155 32.661 32.500 0.010 0.000 0.913 50 K HN 2.526 nan 8.250 nan 0.000 0.502 51 G N 2.008 110.831 108.800 0.039 0.000 2.662 51 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.236 51 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.236 51 G C -0.475 174.451 174.900 0.043 0.000 1.212 51 G CA -0.065 45.044 45.100 0.014 0.000 0.968 51 G HN 0.816 nan 8.290 nan 0.000 0.576 52 W N 2.407 123.741 121.300 0.058 0.000 2.137 52 W HA 0.572 5.220 4.660 -0.019 0.000 0.344 52 W C 0.264 176.886 176.519 0.171 0.000 1.286 52 W CA 0.625 58.031 57.345 0.102 0.000 1.240 52 W CB 0.487 30.001 29.460 0.090 0.000 1.141 52 W HN 0.429 nan 8.180 nan 0.000 0.579 53 D N 1.365 122.040 120.400 0.458 0.000 2.857 53 D HA 0.197 4.826 4.640 -0.018 0.000 0.227 53 D C -1.447 174.949 176.300 0.160 0.000 1.192 53 D CA -0.843 53.331 54.000 0.290 0.000 0.857 53 D CB 2.629 43.521 40.800 0.154 0.000 1.645 53 D HN 0.085 nan 8.370 nan 0.000 0.482 54 L N 2.437 123.653 121.223 -0.012 0.000 2.360 54 L HA 0.294 4.624 4.340 -0.018 0.000 0.276 54 L C -0.617 176.213 176.870 -0.067 0.000 1.121 54 L CA 0.242 54.929 54.840 -0.256 0.000 0.845 54 L CB 0.292 42.186 42.059 -0.275 0.000 1.143 54 L HN 0.265 nan 8.230 nan 0.000 0.452 55 M N 4.294 123.858 119.600 -0.060 0.000 2.664 55 M HA 0.427 4.896 4.480 -0.018 0.000 0.314 55 M C -0.743 175.498 176.300 -0.098 0.000 1.200 55 M CA -0.343 54.934 55.300 -0.038 0.000 0.916 55 M CB 1.737 34.329 32.600 -0.014 0.000 1.717 55 M HN 0.497 nan 8.290 nan 0.000 0.470 56 Q N 1.364 121.068 119.800 -0.160 0.000 3.064 56 Q HA 0.400 4.729 4.340 -0.018 0.000 0.258 56 Q C -0.849 175.011 176.000 -0.234 0.000 0.972 56 Q CA -0.320 55.280 55.803 -0.339 0.000 0.761 56 Q CB 1.126 29.639 28.738 -0.376 0.000 1.281 56 Q HN 0.533 nan 8.270 nan 0.000 0.455 57 N N 1.041 119.635 118.700 -0.176 0.000 2.491 57 N HA 0.504 5.233 4.740 -0.018 0.000 0.279 57 N C -0.469 174.968 175.510 -0.121 0.000 1.236 57 N CA -0.405 52.578 53.050 -0.113 0.000 0.982 57 N CB 1.430 39.884 38.487 -0.056 0.000 1.194 57 N HN 0.286 nan 8.380 nan 0.000 0.582 58 I N 1.230 121.753 120.570 -0.079 0.000 2.378 58 I HA 0.349 4.509 4.170 -0.018 0.000 0.291 58 I C -0.413 175.677 176.117 -0.044 0.000 0.992 58 I CA -0.325 60.935 61.300 -0.066 0.000 1.154 58 I CB 1.527 39.492 38.000 -0.057 0.000 1.315 58 I HN 0.265 nan 8.210 nan 0.000 0.448 59 M N 6.627 126.205 119.600 -0.037 0.000 2.263 59 M HA 0.386 4.855 4.480 -0.018 0.000 0.295 59 M C -0.554 175.732 176.300 -0.023 0.000 1.028 59 M CA -0.295 54.989 55.300 -0.027 0.000 0.921 59 M CB 1.164 33.752 32.600 -0.019 0.000 1.601 59 M HN 0.539 nan 8.290 nan 0.000 0.440 60 N N 3.303 121.988 118.700 -0.024 0.000 2.725 60 N HA -0.207 4.522 4.740 -0.018 0.000 0.251 60 N C -0.862 174.636 175.510 -0.020 0.000 1.031 60 N CA 1.501 54.538 53.050 -0.022 0.000 0.720 60 N CB -1.365 37.110 38.487 -0.020 0.000 0.930 60 N HN 0.982 nan 8.380 nan 0.000 0.543 61 D N -2.121 118.266 120.400 -0.022 0.000 2.983 61 D HA -0.197 4.433 4.640 -0.018 0.000 0.225 61 D C -0.269 176.018 176.300 -0.022 0.000 1.174 61 D CA 1.192 55.179 54.000 -0.022 0.000 0.831 61 D CB -0.295 40.494 40.800 -0.018 0.000 1.104 61 D HN 0.411 nan 8.370 nan 0.000 0.421 62 M N -0.135 119.451 119.600 -0.024 0.000 2.383 62 M HA 0.391 4.860 4.480 -0.018 0.000 0.325 62 M C -2.420 173.858 176.300 -0.037 0.000 1.092 62 M CA -2.368 52.919 55.300 -0.022 0.000 0.961 62 M CB 1.294 33.887 32.600 -0.013 0.000 1.672 62 M HN -0.290 nan 8.290 nan 0.000 0.438 63 P HA 0.398 nan 4.420 nan 0.000 0.271 63 P C -0.997 176.256 177.300 -0.078 0.000 1.220 63 P CA -0.154 62.892 63.100 -0.089 0.000 0.768 63 P CB 0.328 31.985 31.700 -0.072 0.000 0.848 64 I N 0.611 121.086 120.570 -0.158 0.000 2.969 64 I HA 0.634 4.794 4.170 -0.018 0.000 0.307 64 I C -1.283 174.704 176.117 -0.217 0.000 1.149 64 I CA -1.370 59.888 61.300 -0.069 0.000 1.008 64 I CB 2.091 40.087 38.000 -0.006 0.000 1.232 64 I HN 0.109 nan 8.210 nan 0.000 0.435 65 Y N 4.004 124.274 120.300 -0.050 0.000 2.598 65 Y HA 0.838 5.377 4.550 -0.018 0.000 0.340 65 Y C 0.098 176.056 175.900 0.097 0.000 1.038 65 Y CA -0.864 57.212 58.100 -0.040 0.000 1.100 65 Y CB 2.148 40.521 38.460 -0.146 0.000 1.281 65 Y HN 0.746 nan 8.280 nan 0.000 0.488 66 M N 0.115 119.825 119.600 0.184 0.000 2.643 66 M HA 0.502 4.972 4.480 -0.018 0.000 0.276 66 M C -2.514 173.692 176.300 -0.157 0.000 1.200 66 M CA -0.903 54.443 55.300 0.077 0.000 0.863 66 M CB 2.263 34.909 32.600 0.077 0.000 1.711 66 M HN 0.533 nan 8.290 nan 0.000 0.492 67 Y N 0.821 121.059 120.300 -0.104 0.000 2.335 67 Y HA 0.654 5.193 4.550 -0.018 0.000 0.339 67 Y C -0.172 175.893 175.900 0.276 0.000 0.987 67 Y CA 0.145 58.233 58.100 -0.020 0.000 1.140 67 Y CB 2.012 40.263 38.460 -0.347 0.000 1.173 67 Y HN 0.722 nan 8.280 nan 0.000 0.486 68 S N 2.234 118.219 115.700 0.475 0.000 2.566 68 S HA 0.771 5.231 4.470 -0.018 0.000 0.298 68 S C -1.373 173.298 174.600 0.118 0.000 1.083 68 S CA -0.786 57.597 58.200 0.304 0.000 0.978 68 S CB 2.155 65.434 63.200 0.131 0.000 1.073 68 S HN 0.390 nan 8.310 nan 0.000 0.491 69 V N 1.401 121.148 119.914 -0.280 0.000 2.851 69 V HA 0.640 4.749 4.120 -0.018 0.000 0.307 69 V C -1.195 174.710 176.094 -0.315 0.000 1.129 69 V CA -0.353 61.662 62.300 -0.474 0.000 0.932 69 V CB 1.841 33.005 31.823 -1.097 0.000 1.024 69 V HN 1.030 nan 8.190 nan 0.000 0.426 70 c N 5.420 123.902 118.600 -0.198 0.000 3.327 70 c HA 0.428 4.988 4.570 -0.018 0.000 0.281 70 c C 0.144 174.178 174.090 -0.093 0.000 2.479 70 c CA -0.599 55.660 56.329 -0.118 0.000 1.427 70 c CB -1.232 41.245 42.510 -0.055 0.000 2.734 70 c HN 0.887 nan 8.230 nan 0.000 0.491 71 N N 1.180 119.809 118.700 -0.117 0.000 3.303 71 N HA 0.078 4.808 4.740 -0.018 0.000 0.304 71 N C 1.463 176.934 175.510 -0.064 0.000 1.302 71 N CA 0.218 53.219 53.050 -0.081 0.000 1.213 71 N CB 0.680 39.116 38.487 -0.086 0.000 1.481 71 N HN 0.647 nan 8.380 nan 0.000 0.546 72 V N -2.486 117.398 119.914 -0.050 0.000 2.871 72 V HA 0.050 4.159 4.120 -0.018 0.000 0.256 72 V C 1.160 177.241 176.094 -0.022 0.000 1.082 72 V CA 1.261 63.541 62.300 -0.032 0.000 1.105 72 V CB -0.372 31.438 31.823 -0.022 0.000 0.713 72 V HN 0.318 nan 8.190 nan 0.000 0.473 73 M N -0.213 119.373 119.600 -0.024 0.000 2.412 73 M HA 0.289 4.759 4.480 -0.018 0.000 0.315 73 M C 1.440 177.730 176.300 -0.016 0.000 1.092 73 M CA 0.031 55.321 55.300 -0.018 0.000 0.974 73 M CB 0.916 33.506 32.600 -0.018 0.000 1.437 73 M HN 0.299 nan 8.290 nan 0.000 0.524 74 S N 0.337 116.025 115.700 -0.019 0.000 2.370 74 S HA 0.495 4.955 4.470 -0.018 0.000 0.214 74 S C 0.985 175.579 174.600 -0.010 0.000 1.033 74 S CA 0.678 58.868 58.200 -0.016 0.000 0.941 74 S CB 0.199 63.388 63.200 -0.020 0.000 0.886 74 S HN 0.634 nan 8.310 nan 0.000 0.521 75 G N 1.321 110.114 108.800 -0.011 0.000 2.619 75 G HA2 0.103 4.052 3.960 -0.018 0.000 0.686 75 G HA3 0.103 4.052 3.960 -0.018 0.000 0.686 75 G C -1.191 173.709 174.900 0.000 0.000 1.256 75 G CA -0.453 44.645 45.100 -0.004 0.000 0.826 75 G HN 0.189 nan 8.290 nan 0.000 0.619 76 D N -0.356 120.048 120.400 0.007 0.000 2.689 76 D HA -0.128 4.502 4.640 -0.018 0.000 0.237 76 D C 0.507 176.819 176.300 0.020 0.000 1.148 76 D CA 1.755 55.766 54.000 0.017 0.000 0.656 76 D CB -0.263 40.548 40.800 0.019 0.000 1.050 76 D HN 0.611 nan 8.370 nan 0.000 0.426 77 Q N 0.633 120.439 119.800 0.010 0.000 2.274 77 Q HA 0.390 4.719 4.340 -0.018 0.000 0.256 77 Q C -0.029 175.982 176.000 0.017 0.000 0.927 77 Q CA 0.099 55.903 55.803 0.001 0.000 0.939 77 Q CB 1.622 30.340 28.738 -0.033 0.000 1.201 77 Q HN 0.133 nan 8.270 nan 0.000 0.426 78 D N 2.455 122.884 120.400 0.049 0.000 2.714 78 D HA 0.133 4.762 4.640 -0.018 0.000 0.264 78 D C -1.131 175.265 176.300 0.159 0.000 1.231 78 D CA -0.286 53.769 54.000 0.091 0.000 0.802 78 D CB 0.224 41.140 40.800 0.194 0.000 1.319 78 D HN 0.244 nan 8.370 nan 0.000 0.528 79 N N 2.178 120.901 118.700 0.038 0.000 2.485 79 N HA 0.183 4.913 4.740 -0.018 0.000 0.243 79 N C -0.740 174.889 175.510 0.198 0.000 0.987 79 N CA -0.273 52.851 53.050 0.124 0.000 0.940 79 N CB 0.628 39.096 38.487 -0.031 0.000 1.122 79 N HN 0.236 nan 8.380 nan 0.000 0.509 80 W N 2.184 123.607 121.300 0.205 0.000 2.351 80 W HA 0.374 5.024 4.660 -0.017 0.000 0.311 80 W C 0.152 176.652 176.519 -0.032 0.000 1.168 80 W CA -0.686 56.692 57.345 0.055 0.000 1.200 80 W CB 0.691 30.041 29.460 -0.183 0.000 1.221 80 W HN 0.264 nan 8.180 nan 0.000 0.519 81 L N 5.308 126.546 121.223 0.024 0.000 2.316 81 L HA 0.486 4.815 4.340 -0.018 0.000 0.280 81 L C -0.424 176.316 176.870 -0.217 0.000 1.006 81 L CA -1.018 53.645 54.840 -0.297 0.000 0.836 81 L CB 0.669 42.123 42.059 -1.010 0.000 1.221 81 L HN 0.412 nan 8.230 nan 0.000 0.418 82 R N 3.185 123.503 120.500 -0.303 0.000 2.387 82 R HA 0.479 4.809 4.340 -0.018 0.000 0.314 82 R C -0.167 175.894 176.300 -0.398 0.000 0.958 82 R CA -0.115 55.788 56.100 -0.329 0.000 0.846 82 R CB 1.200 31.219 30.300 -0.468 0.000 1.147 82 R HN 0.843 nan 8.270 nan 0.000 0.447 83 T N 1.314 115.484 114.554 -0.639 0.000 2.701 83 T HA 0.037 4.377 4.350 -0.018 0.000 0.303 83 T C 0.702 175.171 174.700 -0.386 0.000 1.030 83 T CA -0.637 60.665 62.100 -1.330 0.000 1.010 83 T CB 0.364 68.551 68.868 -1.134 0.000 1.007 83 T HN 0.732 nan 8.240 nan 0.000 0.532 84 N N -0.434 118.129 118.700 -0.229 0.000 2.326 84 N HA -0.045 4.684 4.740 -0.018 0.000 0.239 84 N C -0.606 174.986 175.510 0.137 0.000 1.301 84 N CA -0.560 52.596 53.050 0.177 0.000 0.909 84 N CB 0.201 38.843 38.487 0.259 0.000 1.156 84 N HN 0.811 nan 8.380 nan 0.000 0.462 85 W N 1.122 122.363 121.300 -0.099 0.000 2.308 85 W HA 0.270 4.920 4.660 -0.017 0.000 0.324 85 W C -0.888 175.377 176.519 -0.422 0.000 1.387 85 W CA -0.386 56.599 57.345 -0.599 0.000 1.250 85 W CB 0.241 29.401 29.460 -0.499 0.000 1.257 85 W HN 0.205 nan 8.180 nan 0.000 0.554 86 V N 8.788 127.972 119.914 -1.217 0.000 2.384 86 V HA 0.060 4.170 4.120 -0.018 0.000 0.287 86 V C -0.536 174.725 176.094 -1.389 0.000 1.020 86 V CA -1.231 60.385 62.300 -1.140 0.000 0.850 86 V CB 0.527 31.557 31.823 -1.322 0.000 0.987 86 V HN 0.314 nan 8.190 nan 0.000 0.436 87 Y N 4.927 124.666 120.300 -0.934 0.000 2.605 87 Y HA 0.147 4.686 4.550 -0.018 0.000 0.336 87 Y C 1.516 177.160 175.900 -0.426 0.000 1.111 87 Y CA 0.012 57.689 58.100 -0.704 0.000 1.422 87 Y CB 0.433 38.715 38.460 -0.298 0.000 1.193 87 Y HN 0.718 nan 8.280 nan 0.000 0.526 88 R N 4.382 124.433 120.500 -0.749 0.000 2.075 88 R HA 0.059 4.389 4.340 -0.018 0.000 0.232 88 R C 1.450 177.345 176.300 -0.675 0.000 1.126 88 R CA 1.307 57.141 56.100 -0.443 0.000 0.963 88 R CB -0.598 29.537 30.300 -0.276 0.000 0.858 88 R HN 1.126 nan 8.270 nan 0.000 0.435 89 G N 0.637 108.650 108.800 -1.312 0.000 2.561 89 G HA2 -0.439 3.510 3.960 -0.018 0.000 0.289 89 G HA3 -0.439 3.510 3.960 -0.018 0.000 0.289 89 G C 0.394 175.007 174.900 -0.477 0.000 1.169 89 G CA 0.545 45.085 45.100 -0.932 0.000 0.980 89 G HN 0.609 nan 8.290 nan 0.000 0.550 90 E N 1.060 121.040 120.200 -0.366 0.000 2.474 90 E HA 0.538 4.877 4.350 -0.018 0.000 0.194 90 E C 1.360 177.679 176.600 -0.469 0.000 1.041 90 E CA 0.516 56.736 56.400 -0.301 0.000 0.874 90 E CB 0.091 29.706 29.700 -0.142 0.000 0.914 90 E HN 1.311 nan 8.360 nan 0.000 0.498 91 A N 1.728 124.055 122.820 -0.820 0.000 2.567 91 A HA -0.075 4.235 4.320 -0.018 0.000 0.240 91 A C 0.556 177.900 177.584 -0.400 0.000 1.053 91 A CA 0.272 51.794 52.037 -0.858 0.000 0.755 91 A CB 0.217 18.729 19.000 -0.812 0.000 0.978 91 A HN 0.357 nan 8.150 nan 0.000 0.507 92 E N 1.008 121.047 120.200 -0.268 0.000 2.228 92 E HA 0.091 4.431 4.350 -0.018 0.000 0.197 92 E C 0.855 177.341 176.600 -0.191 0.000 0.909 92 E CA 0.181 56.473 56.400 -0.180 0.000 0.911 92 E CB 0.331 29.962 29.700 -0.115 0.000 0.887 92 E HN 0.700 nan 8.360 nan 0.000 0.481 93 R N 1.976 122.385 120.500 -0.152 0.000 2.409 93 R HA 0.334 4.664 4.340 -0.018 0.000 0.313 93 R C -0.764 175.398 176.300 -0.230 0.000 0.953 93 R CA -0.387 55.568 56.100 -0.241 0.000 0.849 93 R CB 0.678 30.846 30.300 -0.220 0.000 1.171 93 R HN 0.071 nan 8.270 nan 0.000 0.458 94 I N 0.723 121.046 120.570 -0.412 0.000 2.499 94 I HA 0.481 4.640 4.170 -0.018 0.000 0.296 94 I C -1.199 174.550 176.117 -0.614 0.000 0.992 94 I CA -0.638 60.449 61.300 -0.356 0.000 1.297 94 I CB 1.015 38.735 38.000 -0.467 0.000 1.410 94 I HN 0.402 nan 8.210 nan 0.000 0.507 95 F N 5.188 124.838 119.950 -0.501 0.000 2.444 95 F HA 0.587 5.104 4.527 -0.017 0.000 0.342 95 F C -0.203 175.314 175.800 -0.472 0.000 1.121 95 F CA -0.599 57.032 58.000 -0.615 0.000 0.997 95 F CB 1.812 40.154 39.000 -1.097 0.000 1.130 95 F HN 0.295 nan 8.300 nan 0.000 0.454 96 I N 2.782 123.291 120.570 -0.101 0.000 2.359 96 I HA 0.217 4.377 4.170 -0.018 0.000 0.284 96 I C -0.371 175.846 176.117 0.166 0.000 1.018 96 I CA -0.317 61.011 61.300 0.046 0.000 1.173 96 I CB 1.338 39.342 38.000 0.007 0.000 1.326 96 I HN 0.568 nan 8.210 nan 0.000 0.462 97 E N 7.973 128.330 120.200 0.262 0.000 2.055 97 E HA 0.438 4.777 4.350 -0.018 0.000 0.274 97 E C -1.343 175.442 176.600 0.309 0.000 0.949 97 E CA -0.566 56.012 56.400 0.296 0.000 0.775 97 E CB 0.898 30.803 29.700 0.341 0.000 1.097 97 E HN 0.568 nan 8.360 nan 0.000 0.404 98 L N 4.590 126.012 121.223 0.331 0.000 2.295 98 L HA 0.475 4.804 4.340 -0.018 0.000 0.285 98 L C -0.053 177.065 176.870 0.414 0.000 1.035 98 L CA -0.698 54.383 54.840 0.401 0.000 0.806 98 L CB 1.374 43.728 42.059 0.493 0.000 1.214 98 L HN 0.312 nan 8.230 nan 0.000 0.426 99 K N 5.051 125.658 120.400 0.346 0.000 2.483 99 K HA 0.575 4.884 4.320 -0.018 0.000 0.256 99 K C -1.169 175.578 176.600 0.245 0.000 0.961 99 K CA -0.394 56.023 56.287 0.216 0.000 0.873 99 K CB 1.573 34.154 32.500 0.136 0.000 1.107 99 K HN 0.422 nan 8.250 nan 0.000 0.432 100 F N -1.167 118.854 119.950 0.117 0.000 2.664 100 F HA 0.645 5.165 4.527 -0.011 0.000 0.317 100 F C -0.559 175.302 175.800 0.103 0.000 1.108 100 F CA -1.063 56.995 58.000 0.096 0.000 0.957 100 F CB 1.510 40.587 39.000 0.128 0.000 1.365 100 F HN 0.259 nan 8.300 nan 0.000 0.475 101 T N -0.329 114.321 114.554 0.160 0.000 2.876 101 T HA 0.797 5.136 4.350 -0.018 0.000 0.289 101 T C -1.560 173.285 174.700 0.241 0.000 1.014 101 T CA -0.738 61.406 62.100 0.074 0.000 0.986 101 T CB 1.502 70.382 68.868 0.020 0.000 1.021 101 T HN 0.777 nan 8.240 nan 0.000 0.458 102 V N 2.771 122.812 119.914 0.212 0.000 2.638 102 V HA 0.587 4.696 4.120 -0.018 0.000 0.306 102 V C 0.025 176.196 176.094 0.127 0.000 1.052 102 V CA -1.037 61.403 62.300 0.233 0.000 0.885 102 V CB 1.887 33.931 31.823 0.368 0.000 0.999 102 V HN 0.990 nan 8.190 nan 0.000 0.424 103 R N 2.678 123.245 120.500 0.112 0.000 2.312 103 R HA 0.265 4.595 4.340 -0.018 0.000 0.311 103 R C -0.197 176.158 176.300 0.091 0.000 1.004 103 R CA -0.548 55.612 56.100 0.100 0.000 0.902 103 R CB 0.918 31.308 30.300 0.151 0.000 1.073 103 R HN 0.867 nan 8.270 nan 0.000 0.457 104 D N 2.627 123.073 120.400 0.077 0.000 2.443 104 D HA -0.063 4.566 4.640 -0.018 0.000 0.239 104 D C 0.559 176.894 176.300 0.059 0.000 1.136 104 D CA 0.013 54.050 54.000 0.062 0.000 0.879 104 D CB 0.945 41.774 40.800 0.049 0.000 1.195 104 D HN 0.613 nan 8.370 nan 0.000 0.443 105 c N 2.850 121.476 118.600 0.045 0.000 2.472 105 c HA -0.029 4.531 4.570 -0.018 0.000 0.278 105 c C 1.843 175.950 174.090 0.028 0.000 1.447 105 c CA -0.178 56.171 56.329 0.033 0.000 1.773 105 c CB -1.048 41.478 42.510 0.026 0.000 1.793 105 c HN 0.567 nan 8.230 nan 0.000 0.544 106 N N 1.062 119.781 118.700 0.030 0.000 2.398 106 N HA -0.033 4.696 4.740 -0.018 0.000 0.188 106 N C 1.738 177.266 175.510 0.031 0.000 1.122 106 N CA 0.920 53.984 53.050 0.025 0.000 0.866 106 N CB -0.146 38.354 38.487 0.021 0.000 0.970 106 N HN 0.681 nan 8.380 nan 0.000 0.462 107 S N -0.546 115.183 115.700 0.048 0.000 2.489 107 S HA 0.044 4.503 4.470 -0.018 0.000 0.228 107 S C 0.926 175.547 174.600 0.036 0.000 0.995 107 S CA -0.264 57.978 58.200 0.070 0.000 0.934 107 S CB -0.902 62.380 63.200 0.136 0.000 0.771 107 S HN 0.192 nan 8.310 nan 0.000 0.522 108 F N 2.422 122.383 119.950 0.018 0.000 2.413 108 F HA 0.644 5.160 4.527 -0.018 0.000 0.359 108 F C -1.340 174.454 175.800 -0.010 0.000 1.122 108 F CA -2.687 55.309 58.000 -0.008 0.000 1.160 108 F CB -0.328 38.668 39.000 -0.006 0.000 1.146 108 F HN 0.215 nan 8.300 nan 0.000 0.514 109 P HA 0.060 nan 4.420 nan 0.000 0.230 109 P C 1.934 179.225 177.300 -0.015 0.000 1.158 109 P CA 1.636 64.726 63.100 -0.016 0.000 0.769 109 P CB 0.167 31.853 31.700 -0.023 0.000 0.807 110 G N -0.455 108.334 108.800 -0.018 0.000 2.430 110 G HA2 0.288 4.237 3.960 -0.018 0.000 0.216 110 G HA3 0.288 4.237 3.960 -0.018 0.000 0.216 110 G C 0.632 175.525 174.900 -0.010 0.000 1.146 110 G CA 0.458 45.549 45.100 -0.016 0.000 0.793 110 G HN 0.542 nan 8.290 nan 0.000 0.537 111 G N -0.960 107.835 108.800 -0.008 0.000 3.436 111 G HA2 0.427 4.377 3.960 -0.018 0.000 0.685 111 G HA3 0.427 4.377 3.960 -0.018 0.000 0.685 111 G C -0.305 174.593 174.900 -0.004 0.000 1.039 111 G CA -0.203 44.894 45.100 -0.004 0.000 0.879 111 G HN 1.263 nan 8.290 nan 0.000 0.478 112 A N 2.708 125.527 122.820 -0.002 0.000 2.273 112 A HA 0.843 5.153 4.320 -0.018 0.000 0.320 112 A C 1.240 178.824 177.584 -0.000 0.000 1.358 112 A CA 0.874 52.909 52.037 -0.003 0.000 0.910 112 A CB 1.360 20.358 19.000 -0.003 0.000 1.159 112 A HN 1.986 nan 8.150 nan 0.000 0.526 113 S N 1.949 117.648 115.700 -0.001 0.000 2.357 113 S HA -0.127 4.333 4.470 -0.018 0.000 0.221 113 S C 1.911 176.512 174.600 0.002 0.000 1.031 113 S CA 1.992 60.193 58.200 0.001 0.000 0.982 113 S CB -0.247 62.953 63.200 0.000 0.000 0.853 113 S HN 1.347 nan 8.310 nan 0.000 0.458 114 S N 0.237 115.936 115.700 -0.001 0.000 2.803 114 S HA 0.180 4.639 4.470 -0.018 0.000 0.228 114 S C 0.442 175.041 174.600 -0.002 0.000 0.953 114 S CA -0.407 57.792 58.200 -0.001 0.000 0.983 114 S CB -1.439 61.759 63.200 -0.003 0.000 0.784 114 S HN 0.549 nan 8.310 nan 0.000 0.498 115 c N 2.638 121.239 118.600 0.001 0.000 2.601 115 c HA 0.613 5.172 4.570 -0.018 0.000 0.409 115 c C 0.032 174.128 174.090 0.010 0.000 1.293 115 c CA -0.420 55.911 56.329 0.003 0.000 2.101 115 c CB -0.024 42.490 42.510 0.007 0.000 2.639 115 c HN 0.545 nan 8.230 nan 0.000 0.592 116 K N 3.574 123.983 120.400 0.014 0.000 2.443 116 K HA 0.356 4.665 4.320 -0.018 0.000 0.251 116 K C -0.424 176.203 176.600 0.045 0.000 0.972 116 K CA -0.449 55.854 56.287 0.026 0.000 0.833 116 K CB 1.628 34.142 32.500 0.024 0.000 1.317 116 K HN 0.674 nan 8.250 nan 0.000 0.441 117 E N 0.523 120.758 120.200 0.059 0.000 2.624 117 E HA 0.066 4.406 4.350 -0.018 0.000 0.210 117 E C -0.418 176.256 176.600 0.124 0.000 0.997 117 E CA -0.068 56.387 56.400 0.091 0.000 0.999 117 E CB 1.085 30.831 29.700 0.078 0.000 1.040 117 E HN 0.682 nan 8.360 nan 0.000 0.469 118 T N -1.745 112.874 114.554 0.107 0.000 2.865 118 T HA 0.701 5.040 4.350 -0.018 0.000 0.294 118 T C -0.649 174.160 174.700 0.182 0.000 1.119 118 T CA -0.996 61.152 62.100 0.081 0.000 1.007 118 T CB 1.355 70.203 68.868 -0.033 0.000 1.225 118 T HN 0.097 nan 8.240 nan 0.000 0.515 119 F N -1.057 118.889 119.950 -0.008 0.000 2.613 119 F HA 0.737 5.252 4.527 -0.019 0.000 0.310 119 F C -1.133 174.668 175.800 0.002 0.000 1.085 119 F CA -1.288 56.724 58.000 0.021 0.000 0.945 119 F CB 1.493 40.561 39.000 0.114 0.000 1.298 119 F HN 0.488 nan 8.300 nan 0.000 0.455 120 N N 2.460 121.221 118.700 0.101 0.000 2.400 120 N HA 0.422 5.151 4.740 -0.018 0.000 0.288 120 N C -1.664 173.870 175.510 0.039 0.000 1.024 120 N CA -0.521 52.505 53.050 -0.040 0.000 0.894 120 N CB 2.686 41.169 38.487 -0.008 0.000 1.173 120 N HN 0.740 nan 8.380 nan 0.000 0.487 121 L N 3.093 124.240 121.223 -0.128 0.000 2.265 121 L HA 0.421 4.750 4.340 -0.018 0.000 0.288 121 L C -1.318 175.458 176.870 -0.157 0.000 1.058 121 L CA -0.217 54.562 54.840 -0.102 0.000 0.809 121 L CB -0.115 41.881 42.059 -0.105 0.000 1.179 121 L HN 0.391 nan 8.230 nan 0.000 0.429 122 Y N 4.587 124.890 120.300 0.006 0.000 2.621 122 Y HA 0.654 5.193 4.550 -0.018 0.000 0.334 122 Y C -0.619 175.496 175.900 0.359 0.000 1.074 122 Y CA -0.260 57.984 58.100 0.240 0.000 1.149 122 Y CB 1.808 40.527 38.460 0.431 0.000 1.302 122 Y HN 0.613 nan 8.280 nan 0.000 0.501 123 Y N -0.832 119.729 120.300 0.435 0.000 2.609 123 Y HA 0.925 5.465 4.550 -0.017 0.000 0.336 123 Y C -1.781 174.141 175.900 0.036 0.000 1.129 123 Y CA -1.640 56.612 58.100 0.253 0.000 1.040 123 Y CB 1.365 39.842 38.460 0.029 0.000 1.310 123 Y HN 0.707 nan 8.280 nan 0.000 0.460 124 A N 2.097 124.762 122.820 -0.259 0.000 2.517 124 A HA 0.589 4.898 4.320 -0.018 0.000 0.297 124 A C -1.670 175.900 177.584 -0.025 0.000 1.050 124 A CA -0.917 50.802 52.037 -0.531 0.000 0.694 124 A CB 1.566 19.831 19.000 -1.225 0.000 1.277 124 A HN 0.789 nan 8.150 nan 0.000 0.400 125 E N 0.978 121.171 120.200 -0.012 0.000 2.231 125 E HA 0.670 5.010 4.350 -0.018 0.000 0.277 125 E C -0.405 176.310 176.600 0.191 0.000 0.999 125 E CA -0.471 56.017 56.400 0.146 0.000 0.827 125 E CB 1.789 31.557 29.700 0.113 0.000 1.101 125 E HN 0.765 nan 8.360 nan 0.000 0.393 126 S N 0.952 116.828 115.700 0.293 0.000 2.565 126 S HA 0.258 4.717 4.470 -0.018 0.000 0.269 126 S C -0.358 174.427 174.600 0.307 0.000 1.153 126 S CA -0.925 57.444 58.200 0.282 0.000 0.835 126 S CB 1.425 64.799 63.200 0.290 0.000 1.122 126 S HN 0.468 nan 8.310 nan 0.000 0.462 127 D N 0.082 120.556 120.400 0.123 0.000 2.350 127 D HA 0.200 4.830 4.640 -0.018 0.000 0.213 127 D C 0.092 176.324 176.300 -0.114 0.000 1.031 127 D CA 0.436 54.508 54.000 0.120 0.000 0.861 127 D CB 0.447 41.282 40.800 0.058 0.000 0.926 127 D HN 0.396 nan 8.370 nan 0.000 0.520 128 L N 0.594 121.550 121.223 -0.445 0.000 2.388 128 L HA 0.386 4.716 4.340 -0.018 0.000 0.264 128 L C -1.320 174.741 176.870 -1.348 0.000 0.998 128 L CA -0.749 53.604 54.840 -0.812 0.000 0.817 128 L CB 2.742 44.448 42.059 -0.588 0.000 1.338 128 L HN -0.376 nan 8.230 nan 0.000 0.414 129 D N 1.778 121.375 120.400 -1.339 0.000 2.280 129 D HA 0.182 4.811 4.640 -0.018 0.000 0.243 129 D C -0.092 175.928 176.300 -0.467 0.000 1.129 129 D CA 0.323 53.715 54.000 -1.014 0.000 0.848 129 D CB 0.708 41.090 40.800 -0.697 0.000 1.107 129 D HN 0.515 nan 8.370 nan 0.000 0.471 130 Y N 2.762 123.067 120.300 0.008 0.000 2.490 130 Y HA 0.198 4.737 4.550 -0.018 0.000 0.281 130 Y C 2.113 178.028 175.900 0.025 0.000 1.174 130 Y CA 0.056 58.156 58.100 -0.000 0.000 1.295 130 Y CB 0.235 38.695 38.460 -0.000 0.000 1.062 130 Y HN 0.669 nan 8.280 nan 0.000 0.522 131 G N 1.276 110.195 108.800 0.200 0.000 2.634 131 G HA2 -0.502 3.447 3.960 -0.018 0.000 0.318 131 G HA3 -0.502 3.447 3.960 -0.018 0.000 0.318 131 G C 1.416 176.407 174.900 0.151 0.000 1.207 131 G CA 1.674 46.872 45.100 0.163 0.000 0.987 131 G HN 0.415 nan 8.290 nan 0.000 0.547 132 T N -1.172 113.451 114.554 0.115 0.000 2.995 132 T HA 0.031 4.371 4.350 -0.018 0.000 0.269 132 T C 1.346 176.103 174.700 0.096 0.000 1.091 132 T CA 1.437 63.598 62.100 0.102 0.000 1.128 132 T CB -0.141 68.780 68.868 0.088 0.000 0.891 132 T HN 0.709 nan 8.240 nan 0.000 0.492 133 N N 1.636 120.384 118.700 0.081 0.000 2.892 133 N HA 0.130 4.859 4.740 -0.018 0.000 0.300 133 N C -0.946 174.528 175.510 -0.059 0.000 1.211 133 N CA -0.774 52.282 53.050 0.010 0.000 1.158 133 N CB -1.141 37.349 38.487 0.004 0.000 1.455 133 N HN 0.482 nan 8.380 nan 0.000 0.524 134 F N 1.880 121.696 119.950 -0.223 0.000 2.420 134 F HA 0.396 4.913 4.527 -0.017 0.000 0.352 134 F C -0.510 175.011 175.800 -0.466 0.000 1.108 134 F CA -0.427 57.363 58.000 -0.351 0.000 1.162 134 F CB 0.804 39.577 39.000 -0.379 0.000 1.118 134 F HN 0.226 nan 8.300 nan 0.000 0.510 135 Q N 6.751 125.870 119.800 -1.136 0.000 2.347 135 Q HA 0.170 4.499 4.340 -0.018 0.000 0.265 135 Q C 0.499 175.806 176.000 -1.156 0.000 1.024 135 Q CA -0.565 54.606 55.803 -1.053 0.000 0.731 135 Q CB 1.806 30.176 28.738 -0.613 0.000 1.245 135 Q HN 0.828 nan 8.270 nan 0.000 0.472 136 K N 0.875 120.353 120.400 -1.537 0.000 2.089 136 K HA -0.231 4.079 4.320 -0.018 0.000 0.210 136 K C 1.710 178.008 176.600 -0.503 0.000 1.048 136 K CA 1.525 57.035 56.287 -1.295 0.000 0.926 136 K CB 0.086 31.868 32.500 -1.197 0.000 0.714 136 K HN 0.216 nan 8.250 nan 0.000 0.448 137 R N 1.144 121.409 120.500 -0.392 0.000 2.211 137 R HA -0.073 4.257 4.340 -0.018 0.000 0.240 137 R C 1.586 177.791 176.300 -0.158 0.000 1.144 137 R CA 1.009 56.983 56.100 -0.210 0.000 0.992 137 R CB -0.149 30.026 30.300 -0.208 0.000 0.869 137 R HN 0.207 nan 8.270 nan 0.000 0.462 138 L N -0.936 120.170 121.223 -0.195 0.000 2.529 138 L HA 0.177 4.506 4.340 -0.018 0.000 0.223 138 L C -0.127 176.579 176.870 -0.273 0.000 1.113 138 L CA -0.329 54.380 54.840 -0.220 0.000 0.861 138 L CB 0.141 42.021 42.059 -0.299 0.000 1.012 138 L HN 0.003 nan 8.230 nan 0.000 0.461 139 F N -0.165 119.690 119.950 -0.159 0.000 2.404 139 F HA 0.223 4.739 4.527 -0.018 0.000 0.345 139 F C 0.764 176.668 175.800 0.173 0.000 1.110 139 F CA -0.293 57.709 58.000 0.003 0.000 1.130 139 F CB 1.306 40.327 39.000 0.035 0.000 1.129 139 F HN -0.282 nan 8.300 nan 0.000 0.500 140 T N 3.810 118.459 114.554 0.158 0.000 2.795 140 T HA 0.172 4.512 4.350 -0.018 0.000 0.282 140 T C -0.214 174.578 174.700 0.154 0.000 0.980 140 T CA -0.831 61.319 62.100 0.083 0.000 1.012 140 T CB 0.876 69.598 68.868 -0.243 0.000 0.936 140 T HN 0.393 nan 8.240 nan 0.000 0.457 141 K N 3.648 124.010 120.400 -0.063 0.000 2.378 141 K HA 0.213 4.522 4.320 -0.018 0.000 0.288 141 K C 0.864 177.342 176.600 -0.203 0.000 1.057 141 K CA -0.085 55.894 56.287 -0.513 0.000 0.971 141 K CB 0.097 32.282 32.500 -0.526 0.000 0.975 141 K HN 0.535 nan 8.250 nan 0.000 0.475 142 I N 2.014 122.484 120.570 -0.166 0.000 2.235 142 I HA -0.059 4.100 4.170 -0.018 0.000 0.241 142 I C 0.671 176.700 176.117 -0.147 0.000 1.085 142 I CA 0.767 62.014 61.300 -0.088 0.000 1.378 142 I CB 0.051 38.003 38.000 -0.079 0.000 1.076 142 I HN 0.688 nan 8.210 nan 0.000 0.415 143 D N -1.665 118.615 120.400 -0.200 0.000 2.725 143 D HA 0.199 4.829 4.640 -0.018 0.000 0.292 143 D C -1.262 174.905 176.300 -0.222 0.000 1.288 143 D CA -0.396 53.495 54.000 -0.180 0.000 0.784 143 D CB 1.557 42.272 40.800 -0.143 0.000 1.308 143 D HN -0.261 nan 8.370 nan 0.000 0.429 144 T N 1.729 116.169 114.554 -0.191 0.000 2.781 144 T HA 0.405 4.744 4.350 -0.018 0.000 0.305 144 T C 0.032 174.572 174.700 -0.267 0.000 1.001 144 T CA -0.537 61.435 62.100 -0.213 0.000 0.950 144 T CB 0.046 68.831 68.868 -0.138 0.000 0.955 144 T HN 0.167 nan 8.240 nan 0.000 0.471 145 I N 3.498 123.778 120.570 -0.483 0.000 2.396 145 I HA 0.477 4.637 4.170 -0.018 0.000 0.289 145 I C 0.642 176.460 176.117 -0.498 0.000 1.056 145 I CA -0.643 60.303 61.300 -0.591 0.000 1.365 145 I CB 0.054 37.448 38.000 -1.010 0.000 1.407 145 I HN 0.580 nan 8.210 nan 0.000 0.509 146 A N 9.577 132.312 122.820 -0.141 0.000 2.350 146 A HA 0.848 5.157 4.320 -0.018 0.000 0.324 146 A C -2.496 175.243 177.584 0.259 0.000 1.118 146 A CA -1.463 50.595 52.037 0.035 0.000 0.783 146 A CB 1.256 20.269 19.000 0.022 0.000 1.236 146 A HN 0.503 nan 8.150 nan 0.000 0.457 147 P HA 0.194 nan 4.420 nan 0.000 0.271 147 P C -0.606 176.774 177.300 0.133 0.000 1.218 147 P CA 0.155 63.437 63.100 0.304 0.000 0.780 147 P CB 1.050 32.903 31.700 0.255 0.000 0.901 148 D N 0.371 120.809 120.400 0.062 0.000 2.301 148 D HA 0.019 4.649 4.640 -0.018 0.000 0.206 148 D C -0.084 176.222 176.300 0.010 0.000 0.979 148 D CA 1.269 55.289 54.000 0.033 0.000 0.874 148 D CB 0.247 41.060 40.800 0.021 0.000 0.968 148 D HN 0.404 nan 8.370 nan 0.000 0.510 149 E N 0.074 120.267 120.200 -0.012 0.000 2.182 149 E HA 0.368 4.707 4.350 -0.018 0.000 0.258 149 E C -1.072 175.519 176.600 -0.015 0.000 0.879 149 E CA -0.557 55.828 56.400 -0.024 0.000 0.754 149 E CB 2.012 31.688 29.700 -0.040 0.000 1.162 149 E HN -0.055 nan 8.360 nan 0.000 0.419 150 I N 2.237 122.804 120.570 -0.005 0.000 2.353 150 I HA 0.228 4.388 4.170 -0.018 0.000 0.293 150 I C -0.334 175.768 176.117 -0.024 0.000 0.992 150 I CA -0.005 61.303 61.300 0.014 0.000 1.268 150 I CB 1.431 39.450 38.000 0.032 0.000 1.387 150 I HN 0.350 nan 8.210 nan 0.000 0.478 151 T N 6.708 121.249 114.554 -0.022 0.000 2.769 151 T HA 0.296 4.635 4.350 -0.018 0.000 0.293 151 T C 0.156 174.845 174.700 -0.018 0.000 0.931 151 T CA -0.209 61.847 62.100 -0.073 0.000 1.139 151 T CB 0.095 68.897 68.868 -0.110 0.000 0.881 151 T HN 0.324 nan 8.240 nan 0.000 0.532 152 V N 3.185 123.076 119.914 -0.039 0.000 3.109 152 V HA 0.203 4.313 4.120 -0.018 0.000 0.317 152 V C 1.603 177.752 176.094 0.092 0.000 1.074 152 V CA -0.307 62.004 62.300 0.019 0.000 1.033 152 V CB 1.815 33.629 31.823 -0.014 0.000 1.111 152 V HN 0.907 nan 8.190 nan 0.000 0.458 153 S N 1.491 117.275 115.700 0.140 0.000 2.383 153 S HA -0.153 4.307 4.470 -0.018 0.000 0.229 153 S C 2.007 176.746 174.600 0.232 0.000 1.030 153 S CA 1.865 60.200 58.200 0.224 0.000 1.002 153 S CB -0.203 63.065 63.200 0.114 0.000 0.829 153 S HN 0.996 nan 8.310 nan 0.000 0.467 154 S N 1.248 117.013 115.700 0.109 0.000 2.474 154 S HA -0.078 4.382 4.470 -0.018 0.000 0.235 154 S C 1.104 175.739 174.600 0.059 0.000 0.997 154 S CA 0.916 59.160 58.200 0.075 0.000 0.949 154 S CB -0.358 62.859 63.200 0.028 0.000 0.766 154 S HN 0.346 nan 8.310 nan 0.000 0.517 155 D N 1.233 121.635 120.400 0.002 0.000 2.178 155 D HA 0.063 4.693 4.640 -0.018 0.000 0.202 155 D C 1.299 177.543 176.300 -0.094 0.000 0.974 155 D CA 0.714 54.650 54.000 -0.107 0.000 0.841 155 D CB -0.419 40.221 40.800 -0.267 0.000 0.953 155 D HN 0.465 nan 8.370 nan 0.000 0.478 156 F N 1.385 121.345 119.950 0.017 0.000 2.075 156 F HA -0.119 4.401 4.527 -0.013 0.000 0.297 156 F C 2.396 178.208 175.800 0.020 0.000 1.113 156 F CA 1.243 59.255 58.000 0.019 0.000 1.218 156 F CB -0.557 38.448 39.000 0.009 0.000 0.984 156 F HN 0.012 nan 8.300 nan 0.000 0.472 157 E N 0.546 120.873 120.200 0.211 0.000 2.150 157 E HA -0.116 4.223 4.350 -0.018 0.000 0.193 157 E C 1.901 178.550 176.600 0.082 0.000 0.985 157 E CA 1.132 57.602 56.400 0.118 0.000 0.814 157 E CB -0.625 29.128 29.700 0.089 0.000 0.752 157 E HN 0.297 nan 8.360 nan 0.000 0.466 158 A N 1.045 123.912 122.820 0.079 0.000 2.169 158 A HA 0.082 4.391 4.320 -0.018 0.000 0.212 158 A C 0.837 178.462 177.584 0.067 0.000 1.153 158 A CA 0.413 52.492 52.037 0.070 0.000 0.756 158 A CB -0.419 18.629 19.000 0.080 0.000 0.813 158 A HN 0.206 nan 8.150 nan 0.000 0.471 159 R N -1.183 119.352 120.500 0.058 0.000 3.627 159 R HA -0.224 4.105 4.340 -0.018 0.000 0.281 159 R C -0.238 176.078 176.300 0.027 0.000 1.140 159 R CA 0.960 57.080 56.100 0.033 0.000 0.761 159 R CB -2.574 27.740 30.300 0.023 0.000 1.181 159 R HN 0.865 nan 8.270 nan 0.000 0.472 160 H N 0.007 119.036 119.070 -0.068 0.000 2.668 160 H HA 0.353 4.905 4.556 -0.007 0.000 0.303 160 H C 0.103 175.367 175.328 -0.107 0.000 1.074 160 H CA -0.524 55.479 56.048 -0.074 0.000 1.406 160 H CB 0.727 30.447 29.762 -0.070 0.000 1.442 160 H HN 0.086 nan 8.280 nan 0.000 0.482 161 V N 3.647 123.592 119.914 0.052 0.000 2.348 161 V HA 0.261 4.371 4.120 -0.018 0.000 0.270 161 V C 0.133 176.290 176.094 0.105 0.000 1.037 161 V CA -0.901 61.419 62.300 0.034 0.000 0.872 161 V CB 0.993 32.801 31.823 -0.024 0.000 1.002 161 V HN 0.771 nan 8.190 nan 0.000 0.464 162 K N 4.390 124.835 120.400 0.076 0.000 2.142 162 K HA 0.346 4.655 4.320 -0.018 0.000 0.250 162 K C -0.637 175.935 176.600 -0.046 0.000 1.148 162 K CA -0.528 55.781 56.287 0.036 0.000 1.040 162 K CB 0.726 33.204 32.500 -0.037 0.000 1.569 162 K HN 0.657 nan 8.250 nan 0.000 0.361 163 L N 3.915 125.108 121.223 -0.050 0.000 2.312 163 L HA 0.118 4.448 4.340 -0.018 0.000 0.287 163 L C -0.382 176.389 176.870 -0.165 0.000 1.091 163 L CA -0.064 54.715 54.840 -0.101 0.000 0.846 163 L CB -0.016 42.011 42.059 -0.054 0.000 1.219 163 L HN 0.353 nan 8.230 nan 0.000 0.439 164 N N 4.071 122.559 118.700 -0.352 0.000 2.497 164 N HA 0.199 4.929 4.740 -0.018 0.000 0.271 164 N C -0.930 174.339 175.510 -0.401 0.000 1.142 164 N CA -0.170 52.582 53.050 -0.496 0.000 0.965 164 N CB 1.800 39.728 38.487 -0.932 0.000 1.077 164 N HN 0.296 nan 8.380 nan 0.000 0.462 165 V N 2.433 122.271 119.914 -0.126 0.000 2.409 165 V HA 0.276 4.386 4.120 -0.018 0.000 0.291 165 V C -0.073 176.114 176.094 0.155 0.000 1.020 165 V CA -0.573 61.758 62.300 0.051 0.000 0.848 165 V CB 1.692 33.549 31.823 0.056 0.000 0.990 165 V HN 0.511 nan 8.190 nan 0.000 0.430 166 E N 3.401 123.775 120.200 0.291 0.000 2.244 166 E HA 0.354 4.694 4.350 -0.018 0.000 0.260 166 E C -0.882 175.852 176.600 0.225 0.000 0.884 166 E CA -0.382 56.184 56.400 0.277 0.000 0.777 166 E CB 2.839 32.768 29.700 0.381 0.000 1.197 166 E HN 0.769 nan 8.360 nan 0.000 0.416 167 E N 2.823 123.122 120.200 0.164 0.000 2.156 167 E HA 0.365 4.704 4.350 -0.018 0.000 0.279 167 E C -0.644 176.008 176.600 0.086 0.000 0.965 167 E CA -0.649 55.843 56.400 0.153 0.000 0.789 167 E CB 0.828 30.639 29.700 0.184 0.000 1.098 167 E HN 0.078 nan 8.360 nan 0.000 0.397 168 R N 1.260 121.783 120.500 0.037 0.000 2.919 168 R HA 0.606 4.935 4.340 -0.018 0.000 0.260 168 R C -1.442 174.755 176.300 -0.172 0.000 1.067 168 R CA -0.928 55.136 56.100 -0.061 0.000 1.003 168 R CB 2.144 32.401 30.300 -0.072 0.000 1.192 168 R HN 0.428 nan 8.270 nan 0.000 0.488 169 S N -0.238 115.285 115.700 -0.295 0.000 2.535 169 S HA 0.699 5.159 4.470 -0.018 0.000 0.272 169 S C -1.783 172.515 174.600 -0.504 0.000 1.149 169 S CA -0.558 57.322 58.200 -0.533 0.000 0.888 169 S CB 1.167 63.930 63.200 -0.728 0.000 1.110 169 S HN 0.149 nan 8.310 nan 0.000 0.463 170 V N 2.662 122.211 119.914 -0.608 0.000 2.638 170 V HA 0.960 5.069 4.120 -0.018 0.000 0.306 170 V C 0.499 176.272 176.094 -0.534 0.000 1.052 170 V CA 0.035 61.967 62.300 -0.613 0.000 0.885 170 V CB 1.450 32.706 31.823 -0.945 0.000 0.999 170 V HN 1.220 nan 8.190 nan 0.000 0.424 171 G N 4.168 112.733 108.800 -0.390 0.000 2.667 171 G HA2 0.731 4.681 3.960 -0.018 0.000 0.294 171 G HA3 0.731 4.681 3.960 -0.018 0.000 0.294 171 G C -3.419 171.371 174.900 -0.184 0.000 1.467 171 G CA -0.830 44.099 45.100 -0.285 0.000 0.852 171 G HN 0.546 nan 8.290 nan 0.000 0.521 172 P HA 0.537 nan 4.420 nan 0.000 0.288 172 P C -0.386 176.834 177.300 -0.133 0.000 1.267 172 P CA -0.556 62.461 63.100 -0.137 0.000 0.815 172 P CB 1.651 33.294 31.700 -0.094 0.000 0.989 173 L N 2.223 123.346 121.223 -0.167 0.000 2.334 173 L HA 0.384 4.714 4.340 -0.018 0.000 0.277 173 L C 1.385 178.194 176.870 -0.101 0.000 1.075 173 L CA -0.088 54.666 54.840 -0.143 0.000 0.804 173 L CB 1.500 43.423 42.059 -0.227 0.000 1.174 173 L HN 0.583 nan 8.230 nan 0.000 0.438 174 T N -1.970 112.552 114.554 -0.053 0.000 3.048 174 T HA 0.185 4.524 4.350 -0.018 0.000 0.254 174 T C 0.962 175.652 174.700 -0.016 0.000 0.942 174 T CA -0.463 61.614 62.100 -0.039 0.000 0.931 174 T CB 0.302 69.157 68.868 -0.021 0.000 1.220 174 T HN 0.344 nan 8.240 nan 0.000 0.503 175 R N 1.288 121.798 120.500 0.017 0.000 2.738 175 R HA 0.395 4.724 4.340 -0.018 0.000 0.275 175 R C 1.498 177.828 176.300 0.050 0.000 1.121 175 R CA -0.349 55.783 56.100 0.054 0.000 1.207 175 R CB 0.483 30.839 30.300 0.094 0.000 1.141 175 R HN 0.144 nan 8.270 nan 0.000 0.571 176 K N -0.241 120.236 120.400 0.128 0.000 2.152 176 K HA -0.110 4.200 4.320 -0.018 0.000 0.206 176 K C 0.575 177.167 176.600 -0.013 0.000 1.048 176 K CA 1.598 57.990 56.287 0.176 0.000 0.933 176 K CB 0.109 32.835 32.500 0.377 0.000 0.721 176 K HN 0.704 nan 8.250 nan 0.000 0.447 177 G N -1.201 107.562 108.800 -0.063 0.000 2.550 177 G HA2 0.436 4.385 3.960 -0.018 0.000 0.293 177 G HA3 0.436 4.385 3.960 -0.018 0.000 0.293 177 G C -1.564 173.110 174.900 -0.377 0.000 1.402 177 G CA -0.772 43.907 45.100 -0.702 0.000 0.784 177 G HN 0.175 nan 8.290 nan 0.000 0.482 178 F N -2.038 117.478 119.950 -0.722 0.000 2.692 178 F HA 0.889 5.405 4.527 -0.018 0.000 0.320 178 F C -1.803 173.743 175.800 -0.423 0.000 1.123 178 F CA -1.948 55.848 58.000 -0.339 0.000 0.961 178 F CB 1.353 40.284 39.000 -0.116 0.000 1.383 178 F HN 0.488 nan 8.300 nan 0.000 0.483 179 Y N 1.029 121.481 120.300 0.253 0.000 2.536 179 Y HA 0.721 5.260 4.550 -0.018 0.000 0.347 179 Y C -0.665 175.472 175.900 0.395 0.000 1.000 179 Y CA -1.098 57.153 58.100 0.252 0.000 1.051 179 Y CB 2.116 40.828 38.460 0.421 0.000 1.259 179 Y HN 0.496 nan 8.280 nan 0.000 0.468 180 L N 2.361 123.807 121.223 0.372 0.000 2.325 180 L HA 0.915 5.244 4.340 -0.018 0.000 0.278 180 L C -0.458 176.390 176.870 -0.037 0.000 1.023 180 L CA -0.956 53.981 54.840 0.162 0.000 0.811 180 L CB 1.724 43.754 42.059 -0.048 0.000 1.249 180 L HN 0.771 nan 8.230 nan 0.000 0.431 181 A N 2.460 125.199 122.820 -0.134 0.000 2.435 181 A HA 0.825 5.135 4.320 -0.018 0.000 0.304 181 A C -1.418 175.877 177.584 -0.482 0.000 1.064 181 A CA -0.380 51.505 52.037 -0.253 0.000 0.727 181 A CB 1.081 20.016 19.000 -0.110 0.000 1.284 181 A HN 0.507 nan 8.150 nan 0.000 0.415 182 F N 1.606 121.528 119.950 -0.047 0.000 2.366 182 F HA 0.397 4.914 4.527 -0.017 0.000 0.366 182 F C 0.506 176.318 175.800 0.020 0.000 1.096 182 F CA -0.346 57.658 58.000 0.007 0.000 1.060 182 F CB 1.706 40.569 39.000 -0.227 0.000 1.282 182 F HN 0.618 nan 8.300 nan 0.000 0.450 183 Q N 3.395 123.187 119.800 -0.012 0.000 2.303 183 Q HA 0.198 4.527 4.340 -0.018 0.000 0.257 183 Q C -1.416 174.580 176.000 -0.005 0.000 0.941 183 Q CA -0.406 55.135 55.803 -0.437 0.000 0.931 183 Q CB 1.656 29.494 28.738 -1.499 0.000 1.215 183 Q HN 0.726 nan 8.270 nan 0.000 0.437 184 D N 3.410 123.826 120.400 0.026 0.000 2.193 184 D HA 0.269 4.899 4.640 -0.018 0.000 0.244 184 D C 0.181 176.435 176.300 -0.076 0.000 1.064 184 D CA -0.584 53.407 54.000 -0.014 0.000 0.845 184 D CB 0.785 41.420 40.800 -0.273 0.000 1.148 184 D HN 0.581 nan 8.370 nan 0.000 0.464 185 I N 1.296 121.845 120.570 -0.035 0.000 3.914 185 I HA 0.538 4.698 4.170 -0.018 0.000 0.333 185 I C 1.100 177.199 176.117 -0.029 0.000 1.449 185 I CA -0.443 60.842 61.300 -0.025 0.000 1.135 185 I CB 0.436 38.436 38.000 0.001 0.000 1.073 185 I HN 0.581 nan 8.210 nan 0.000 0.401 186 G N 0.504 109.267 108.800 -0.062 0.000 2.155 186 G HA2 0.140 4.089 3.960 -0.018 0.000 0.135 186 G HA3 0.140 4.089 3.960 -0.018 0.000 0.135 186 G C 0.084 174.950 174.900 -0.057 0.000 1.023 186 G CA -0.301 44.762 45.100 -0.062 0.000 0.688 186 G HN 0.730 nan 8.290 nan 0.000 0.499 187 A N -1.086 121.690 122.820 -0.073 0.000 2.247 187 A HA 0.798 5.107 4.320 -0.018 0.000 0.313 187 A C 0.534 178.064 177.584 -0.091 0.000 1.109 187 A CA -0.007 52.004 52.037 -0.043 0.000 0.890 187 A CB 1.458 20.470 19.000 0.019 0.000 1.239 187 A HN 1.412 nan 8.150 nan 0.000 0.506 188 c N 1.454 120.034 118.600 -0.033 0.000 2.317 188 c HA 0.629 5.189 4.570 -0.018 0.000 0.306 188 c C -0.639 173.455 174.090 0.007 0.000 1.087 188 c CA -0.320 55.992 56.329 -0.029 0.000 1.529 188 c CB -1.774 40.753 42.510 0.029 0.000 1.880 188 c HN 0.531 nan 8.230 nan 0.000 0.417 189 V N 4.103 123.972 119.914 -0.076 0.000 2.628 189 V HA 0.863 4.973 4.120 -0.018 0.000 0.306 189 V C 0.231 176.360 176.094 0.059 0.000 1.045 189 V CA -0.440 61.855 62.300 -0.010 0.000 0.905 189 V CB 1.726 33.454 31.823 -0.159 0.000 0.997 189 V HN 0.854 nan 8.190 nan 0.000 0.436 190 A N 4.293 127.205 122.820 0.153 0.000 2.466 190 A HA 0.727 5.036 4.320 -0.018 0.000 0.291 190 A C -1.102 176.582 177.584 0.166 0.000 1.234 190 A CA -0.397 51.739 52.037 0.164 0.000 0.752 190 A CB 0.817 19.883 19.000 0.111 0.000 1.153 190 A HN 0.818 nan 8.150 nan 0.000 0.458 191 L N 3.497 124.788 121.223 0.113 0.000 2.282 191 L HA 0.423 4.753 4.340 -0.018 0.000 0.287 191 L C 0.229 177.075 176.870 -0.040 0.000 1.075 191 L CA -0.162 54.661 54.840 -0.028 0.000 0.839 191 L CB 0.541 42.364 42.059 -0.393 0.000 1.219 191 L HN 0.702 nan 8.230 nan 0.000 0.434 192 L N 2.711 123.980 121.223 0.076 0.000 2.375 192 L HA 0.273 4.603 4.340 -0.018 0.000 0.215 192 L C 0.777 177.792 176.870 0.241 0.000 1.108 192 L CA 0.755 55.681 54.840 0.143 0.000 0.830 192 L CB -0.157 41.974 42.059 0.119 0.000 0.959 192 L HN 0.696 nan 8.230 nan 0.000 0.457 193 S N -1.167 114.654 115.700 0.202 0.000 2.533 193 S HA 0.710 5.170 4.470 -0.018 0.000 0.271 193 S C -1.430 173.325 174.600 0.258 0.000 1.143 193 S CA -0.601 57.770 58.200 0.285 0.000 0.891 193 S CB 1.603 64.945 63.200 0.237 0.000 1.105 193 S HN -0.258 nan 8.310 nan 0.000 0.468 194 V N 4.462 124.596 119.914 0.367 0.000 2.577 194 V HA 0.585 4.694 4.120 -0.018 0.000 0.294 194 V C -0.412 175.948 176.094 0.443 0.000 1.052 194 V CA -0.589 61.969 62.300 0.431 0.000 0.891 194 V CB 1.519 33.692 31.823 0.583 0.000 1.017 194 V HN 0.881 nan 8.190 nan 0.000 0.436 195 R N 3.659 124.384 120.500 0.375 0.000 2.435 195 R HA 0.758 5.087 4.340 -0.018 0.000 0.308 195 R C -1.637 174.886 176.300 0.372 0.000 0.975 195 R CA -0.340 55.975 56.100 0.358 0.000 0.867 195 R CB 1.936 32.425 30.300 0.316 0.000 1.171 195 R HN 0.533 nan 8.270 nan 0.000 0.470 196 V N 5.881 126.002 119.914 0.344 0.000 2.435 196 V HA 0.521 4.631 4.120 -0.018 0.000 0.290 196 V C -0.843 175.453 176.094 0.337 0.000 1.030 196 V CA -0.605 61.860 62.300 0.275 0.000 0.881 196 V CB 1.025 33.027 31.823 0.299 0.000 0.983 196 V HN 0.754 nan 8.190 nan 0.000 0.445 197 Y N 3.861 124.296 120.300 0.225 0.000 2.609 197 Y HA 0.815 5.356 4.550 -0.017 0.000 0.336 197 Y C -1.230 174.839 175.900 0.281 0.000 1.129 197 Y CA -1.964 56.244 58.100 0.179 0.000 1.040 197 Y CB 1.442 39.940 38.460 0.064 0.000 1.310 197 Y HN 0.672 nan 8.280 nan 0.000 0.460 198 Y N -0.233 120.229 120.300 0.270 0.000 2.570 198 Y HA 0.851 5.391 4.550 -0.016 0.000 0.345 198 Y C -1.269 174.756 175.900 0.208 0.000 1.014 198 Y CA -1.778 56.451 58.100 0.216 0.000 1.063 198 Y CB 1.786 40.304 38.460 0.096 0.000 1.272 198 Y HN 0.627 nan 8.280 nan 0.000 0.477 199 K N 2.108 122.625 120.400 0.195 0.000 2.118 199 K HA 0.574 4.883 4.320 -0.018 0.000 0.254 199 K C -1.145 175.459 176.600 0.006 0.000 0.961 199 K CA -0.960 55.322 56.287 -0.007 0.000 0.876 199 K CB 1.541 33.997 32.500 -0.074 0.000 1.077 199 K HN 0.639 nan 8.250 nan 0.000 0.440 200 K N 0.758 121.098 120.400 -0.101 0.000 2.502 200 K HA 0.384 4.693 4.320 -0.018 0.000 0.257 200 K C -1.356 175.114 176.600 -0.217 0.000 0.938 200 K CA -0.822 55.405 56.287 -0.100 0.000 0.819 200 K CB 2.028 34.497 32.500 -0.053 0.000 1.333 200 K HN 0.567 nan 8.250 nan 0.000 0.434 201 c N 3.966 122.342 118.600 -0.374 0.000 2.394 201 c HA 0.315 4.874 4.570 -0.018 0.000 0.362 201 c C -1.858 172.058 174.090 -0.289 0.000 1.268 201 c CA -1.350 54.544 56.329 -0.725 0.000 1.828 201 c CB -0.368 41.108 42.510 -1.724 0.000 2.442 201 c HN 0.523 nan 8.230 nan 0.000 0.549 202 P HA 0.058 nan 4.420 nan 0.000 0.272 202 P C -0.385 177.173 177.300 0.430 0.000 1.230 202 P CA 0.016 63.237 63.100 0.202 0.000 0.788 202 P CB 0.515 32.305 31.700 0.150 0.000 0.949 203 E N 1.259 121.607 120.200 0.246 0.000 2.498 203 E HA 0.052 4.391 4.350 -0.018 0.000 0.252 203 E C -0.700 175.974 176.600 0.123 0.000 1.025 203 E CA 0.068 56.569 56.400 0.167 0.000 0.938 203 E CB -0.071 29.709 29.700 0.134 0.000 0.947 203 E HN 0.339 nan 8.360 nan 0.000 0.478 204 L N 5.645 126.872 121.223 0.006 0.000 2.334 204 L HA 0.454 4.784 4.340 -0.018 0.000 0.273 204 L C -0.883 175.967 176.870 -0.033 0.000 1.013 204 L CA -1.015 53.782 54.840 -0.071 0.000 0.816 204 L CB 1.211 43.009 42.059 -0.435 0.000 1.278 204 L HN 0.569 nan 8.230 nan 0.000 0.431 205 L N 4.410 125.642 121.223 0.015 0.000 2.318 205 L HA 0.506 4.835 4.340 -0.018 0.000 0.277 205 L C -0.728 176.168 176.870 0.043 0.000 1.008 205 L CA -0.167 54.701 54.840 0.046 0.000 0.846 205 L CB 1.525 43.614 42.059 0.049 0.000 1.220 205 L HN 0.596 nan 8.230 nan 0.000 0.423 206 Q N 1.625 121.487 119.800 0.104 0.000 2.320 206 Q HA 0.372 4.702 4.340 -0.018 0.000 0.272 206 Q C 0.265 176.342 176.000 0.130 0.000 1.023 206 Q CA -0.251 55.598 55.803 0.078 0.000 0.855 206 Q CB 2.428 31.147 28.738 -0.031 0.000 1.367 206 Q HN 0.783 nan 8.270 nan 0.000 0.406 207 G N 3.057 111.892 108.800 0.059 0.000 2.323 207 G HA2 -0.279 3.670 3.960 -0.018 0.000 0.292 207 G HA3 -0.279 3.670 3.960 -0.018 0.000 0.292 207 G C 0.384 175.298 174.900 0.024 0.000 1.040 207 G CA 0.655 45.783 45.100 0.046 0.000 0.942 207 G HN 0.850 nan 8.290 nan 0.000 0.506 208 L N -3.697 117.533 121.223 0.010 0.000 3.839 208 L HA -0.184 4.145 4.340 -0.018 0.000 0.416 208 L C 1.061 177.898 176.870 -0.054 0.000 1.195 208 L CA 1.069 55.900 54.840 -0.015 0.000 0.946 208 L CB -1.715 40.335 42.059 -0.015 0.000 1.891 208 L HN 1.582 nan 8.230 nan 0.000 0.963 209 A N -1.076 121.697 122.820 -0.078 0.000 2.454 209 A HA 0.714 5.023 4.320 -0.018 0.000 0.302 209 A C -0.668 176.737 177.584 -0.298 0.000 1.079 209 A CA -0.526 51.362 52.037 -0.248 0.000 0.731 209 A CB 1.401 20.149 19.000 -0.419 0.000 1.299 209 A HN 0.289 nan 8.150 nan 0.000 0.413 210 H N 1.397 120.178 119.070 -0.481 0.000 2.476 210 H HA 0.627 5.173 4.556 -0.017 0.000 0.328 210 H C -1.985 172.999 175.328 -0.574 0.000 1.073 210 H CA -0.392 55.445 56.048 -0.352 0.000 1.229 210 H CB 0.655 30.302 29.762 -0.192 0.000 1.432 210 H HN 0.425 nan 8.280 nan 0.000 0.477 211 F N 6.819 126.362 119.950 -0.679 0.000 2.449 211 F HA 0.321 4.838 4.527 -0.017 0.000 0.342 211 F C -2.012 173.454 175.800 -0.556 0.000 1.127 211 F CA -2.076 55.583 58.000 -0.569 0.000 0.975 211 F CB 1.792 40.334 39.000 -0.764 0.000 1.146 211 F HN 0.434 nan 8.300 nan 0.000 0.444 212 P HA 0.035 nan 4.420 nan 0.000 0.274 212 P C -0.501 176.948 177.300 0.249 0.000 1.246 212 P CA -0.381 62.748 63.100 0.048 0.000 0.795 212 P CB 0.848 32.641 31.700 0.155 0.000 1.006 213 E N -0.004 120.323 120.200 0.211 0.000 2.417 213 E HA 0.108 4.448 4.350 -0.018 0.000 0.261 213 E C -0.445 176.252 176.600 0.162 0.000 1.000 213 E CA 0.597 57.119 56.400 0.202 0.000 0.919 213 E CB 0.141 29.923 29.700 0.136 0.000 0.955 213 E HN 0.338 nan 8.360 nan 0.000 0.455 214 T N 4.840 119.446 114.554 0.086 0.000 2.824 214 T HA 0.315 4.654 4.350 -0.018 0.000 0.282 214 T C 0.063 174.738 174.700 -0.041 0.000 0.993 214 T CA -0.836 61.280 62.100 0.027 0.000 0.967 214 T CB 0.662 69.541 68.868 0.019 0.000 0.960 214 T HN 0.282 nan 8.240 nan 0.000 0.441 215 I N 2.043 122.627 120.570 0.022 0.000 2.618 215 I HA 0.354 4.514 4.170 -0.018 0.000 0.284 215 I C 0.966 177.084 176.117 0.003 0.000 1.146 215 I CA -0.739 60.596 61.300 0.057 0.000 1.425 215 I CB -0.850 37.182 38.000 0.055 0.000 1.383 215 I HN 0.684 nan 8.210 nan 0.000 0.562 216 A N 5.392 128.222 122.820 0.016 0.000 2.425 216 A HA 0.556 4.865 4.320 -0.018 0.000 0.249 216 A C 0.887 178.482 177.584 0.018 0.000 1.084 216 A CA 0.126 52.156 52.037 -0.013 0.000 0.781 216 A CB -0.016 18.984 19.000 -0.000 0.000 1.019 216 A HN 0.974 nan 8.150 nan 0.000 0.490 217 G N -0.212 108.588 108.800 -0.000 0.000 2.653 217 G HA2 0.352 4.301 3.960 -0.018 0.000 0.265 217 G HA3 0.352 4.301 3.960 -0.018 0.000 0.265 217 G C 1.066 175.965 174.900 -0.003 0.000 1.237 217 G CA 0.431 45.528 45.100 -0.005 0.000 0.946 217 G HN 0.925 nan 8.290 nan 0.000 0.522 218 S N -1.228 114.453 115.700 -0.032 0.000 2.468 218 S HA 0.035 4.495 4.470 -0.018 0.000 0.226 218 S C 0.587 175.154 174.600 -0.056 0.000 1.051 218 S CA 0.380 58.542 58.200 -0.063 0.000 0.943 218 S CB -0.251 62.893 63.200 -0.094 0.000 0.810 218 S HN 0.560 nan 8.310 nan 0.000 0.509 219 D N 1.739 122.116 120.400 -0.038 0.000 2.325 219 D HA 0.525 5.154 4.640 -0.018 0.000 0.251 219 D C 1.046 177.337 176.300 -0.015 0.000 1.196 219 D CA 0.480 54.460 54.000 -0.032 0.000 0.866 219 D CB 1.346 42.129 40.800 -0.028 0.000 1.101 219 D HN 0.281 nan 8.370 nan 0.000 0.476 220 A N 5.722 128.534 122.820 -0.014 0.000 1.929 220 A HA -0.214 4.096 4.320 -0.018 0.000 0.221 220 A C 0.008 177.593 177.584 0.002 0.000 1.211 220 A CA 1.431 53.468 52.037 0.001 0.000 0.657 220 A CB -1.439 17.559 19.000 -0.003 0.000 0.827 220 A HN 0.596 nan 8.150 nan 0.000 0.462 221 P HA 0.011 nan 4.420 nan 0.000 0.219 221 P C 0.768 178.068 177.300 -0.001 0.000 1.154 221 P CA 1.033 64.131 63.100 -0.004 0.000 0.826 221 P CB -0.765 30.931 31.700 -0.007 0.000 0.795 222 S N 0.613 116.314 115.700 0.001 0.000 2.631 222 S HA -0.068 4.392 4.470 -0.018 0.000 0.311 222 S C -0.057 174.553 174.600 0.017 0.000 1.254 222 S CA 0.154 58.359 58.200 0.008 0.000 1.039 222 S CB -0.730 62.472 63.200 0.004 0.000 0.753 222 S HN 0.118 nan 8.310 nan 0.000 0.494 223 L N 2.737 123.982 121.223 0.036 0.000 2.504 223 L HA 0.541 4.870 4.340 -0.018 0.000 0.265 223 L C 0.115 177.051 176.870 0.111 0.000 0.975 223 L CA -0.645 54.239 54.840 0.073 0.000 0.864 223 L CB 1.551 43.658 42.059 0.081 0.000 1.212 223 L HN 0.968 nan 8.230 nan 0.000 0.416 224 A N 2.038 124.911 122.820 0.088 0.000 2.404 224 A HA 0.504 4.813 4.320 -0.018 0.000 0.273 224 A C 0.323 177.986 177.584 0.131 0.000 1.144 224 A CA -0.069 52.023 52.037 0.092 0.000 0.806 224 A CB -0.005 19.027 19.000 0.053 0.000 1.080 224 A HN 0.589 nan 8.150 nan 0.000 0.509 225 T N 2.948 117.578 114.554 0.126 0.000 2.752 225 T HA 0.379 4.718 4.350 -0.018 0.000 0.295 225 T C 0.032 174.763 174.700 0.052 0.000 0.923 225 T CA -0.017 62.114 62.100 0.051 0.000 1.112 225 T CB 0.243 69.168 68.868 0.095 0.000 0.884 225 T HN 0.372 nan 8.240 nan 0.000 0.525 226 V N 3.236 123.181 119.914 0.053 0.000 2.384 226 V HA 0.616 4.725 4.120 -0.018 0.000 0.287 226 V C 0.552 176.743 176.094 0.160 0.000 1.020 226 V CA -1.242 61.156 62.300 0.163 0.000 0.850 226 V CB 1.181 33.217 31.823 0.356 0.000 0.987 226 V HN 1.063 nan 8.190 nan 0.000 0.436 227 A N 3.916 126.806 122.820 0.117 0.000 2.425 227 A HA 0.710 5.020 4.320 -0.018 0.000 0.249 227 A C 0.688 178.262 177.584 -0.016 0.000 1.084 227 A CA 0.339 52.415 52.037 0.065 0.000 0.781 227 A CB 0.451 19.464 19.000 0.021 0.000 1.019 227 A HN 1.067 nan 8.150 nan 0.000 0.490 228 G N 0.143 108.821 108.800 -0.203 0.000 2.434 228 G HA2 0.554 4.503 3.960 -0.018 0.000 0.330 228 G HA3 0.554 4.503 3.960 -0.018 0.000 0.330 228 G C -0.532 174.133 174.900 -0.391 0.000 1.155 228 G CA -0.286 44.369 45.100 -0.740 0.000 0.917 228 G HN 0.682 nan 8.290 nan 0.000 0.493 229 T N 0.582 114.914 114.554 -0.371 0.000 2.809 229 T HA 0.284 4.623 4.350 -0.018 0.000 0.284 229 T C 0.148 174.725 174.700 -0.206 0.000 0.992 229 T CA -0.279 61.702 62.100 -0.199 0.000 0.957 229 T CB 0.759 69.563 68.868 -0.106 0.000 0.942 229 T HN 0.655 nan 8.240 nan 0.000 0.439 230 c N 3.775 122.273 118.600 -0.170 0.000 2.634 230 c HA 0.257 4.816 4.570 -0.018 0.000 0.417 230 c C 1.605 175.617 174.090 -0.131 0.000 1.334 230 c CA -1.010 55.232 56.329 -0.145 0.000 1.829 230 c CB -1.063 41.374 42.510 -0.122 0.000 2.665 230 c HN 0.791 nan 8.230 nan 0.000 0.614 231 V N 1.249 121.099 119.914 -0.105 0.000 3.503 231 V HA 0.168 4.278 4.120 -0.018 0.000 0.300 231 V C 0.476 176.504 176.094 -0.109 0.000 1.099 231 V CA -0.427 61.821 62.300 -0.086 0.000 1.117 231 V CB 0.261 32.056 31.823 -0.046 0.000 1.122 231 V HN 0.803 nan 8.190 nan 0.000 0.476 232 D N 1.127 121.472 120.400 -0.092 0.000 2.531 232 D HA 0.020 4.650 4.640 -0.018 0.000 0.239 232 D C 0.707 176.957 176.300 -0.084 0.000 1.144 232 D CA 1.197 55.132 54.000 -0.108 0.000 0.869 232 D CB -0.433 40.368 40.800 0.001 0.000 1.160 232 D HN 0.886 nan 8.370 nan 0.000 0.484 233 H N 0.099 119.012 119.070 -0.262 0.000 2.936 233 H HA -0.174 4.371 4.556 -0.018 0.000 0.276 233 H C -0.506 174.613 175.328 -0.349 0.000 1.216 233 H CA 0.855 56.624 56.048 -0.465 0.000 1.132 233 H CB -1.747 27.453 29.762 -0.936 0.000 1.303 233 H HN 0.414 nan 8.280 nan 0.000 0.370 234 A N 0.360 123.081 122.820 -0.165 0.000 2.374 234 A HA 0.772 5.082 4.320 -0.018 0.000 0.317 234 A C -0.351 177.168 177.584 -0.109 0.000 1.094 234 A CA -0.063 51.911 52.037 -0.104 0.000 0.765 234 A CB 2.929 21.884 19.000 -0.075 0.000 1.268 234 A HN 0.145 nan 8.150 nan 0.000 0.438 235 V N 1.619 121.489 119.914 -0.075 0.000 3.007 235 V HA 0.618 4.728 4.120 -0.018 0.000 0.311 235 V C -0.771 175.295 176.094 -0.047 0.000 1.120 235 V CA -0.620 61.640 62.300 -0.067 0.000 0.980 235 V CB 2.165 33.952 31.823 -0.060 0.000 1.033 235 V HN 1.256 nan 8.190 nan 0.000 0.429 236 V N 8.262 128.149 119.914 -0.045 0.000 2.408 236 V HA 0.522 4.631 4.120 -0.018 0.000 0.267 236 V C -1.858 174.225 176.094 -0.019 0.000 1.047 236 V CA -1.420 60.862 62.300 -0.030 0.000 0.937 236 V CB 1.253 33.057 31.823 -0.031 0.000 0.999 236 V HN 0.933 nan 8.190 nan 0.000 0.472 237 P HA 0.246 nan 4.420 nan 0.000 0.268 237 P C -2.782 174.519 177.300 0.001 0.000 1.208 237 P CA -1.181 61.918 63.100 -0.002 0.000 0.777 237 P CB -0.293 31.411 31.700 0.007 0.000 0.875 238 P HA 0.145 nan 4.420 nan 0.000 0.271 238 P C 1.089 178.395 177.300 0.009 0.000 1.220 238 P CA 0.930 64.033 63.100 0.005 0.000 0.768 238 P CB 0.131 31.835 31.700 0.006 0.000 0.848 239 G N 2.287 111.092 108.800 0.009 0.000 2.454 239 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.225 239 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.225 239 G C 0.676 175.584 174.900 0.012 0.000 1.138 239 G CA -0.149 44.958 45.100 0.011 0.000 0.667 239 G HN 0.893 nan 8.290 nan 0.000 0.512 240 G N 1.091 109.898 108.800 0.011 0.000 2.414 240 G HA2 0.420 4.369 3.960 -0.018 0.000 0.236 240 G HA3 0.420 4.369 3.960 -0.018 0.000 0.236 240 G C 0.186 175.094 174.900 0.013 0.000 1.293 240 G CA 0.198 45.306 45.100 0.012 0.000 0.869 240 G HN 0.423 nan 8.290 nan 0.000 0.556 241 E N 1.497 121.707 120.200 0.018 0.000 2.414 241 E HA 0.009 4.349 4.350 -0.018 0.000 0.263 241 E C 0.528 177.140 176.600 0.020 0.000 1.000 241 E CA 0.327 56.740 56.400 0.023 0.000 0.914 241 E CB 1.053 30.772 29.700 0.032 0.000 0.948 241 E HN 0.543 nan 8.360 nan 0.000 0.444 242 E N 3.812 124.023 120.200 0.018 0.000 2.360 242 E HA 0.083 4.423 4.350 -0.018 0.000 0.269 242 E C -2.026 174.589 176.600 0.026 0.000 1.022 242 E CA -1.650 54.756 56.400 0.009 0.000 0.887 242 E CB 0.461 30.162 29.700 0.002 0.000 0.990 242 E HN 0.174 nan 8.360 nan 0.000 0.426 243 P HA 0.014 nan 4.420 nan 0.000 0.263 243 P C -0.865 176.537 177.300 0.171 0.000 1.195 243 P CA 0.561 63.713 63.100 0.086 0.000 0.762 243 P CB 0.582 32.282 31.700 -0.000 0.000 0.799 244 R N 2.780 123.418 120.500 0.229 0.000 2.698 244 R HA 0.657 4.986 4.340 -0.018 0.000 0.275 244 R C -0.304 175.916 176.300 -0.133 0.000 1.001 244 R CA -0.820 55.368 56.100 0.146 0.000 0.896 244 R CB 1.882 32.183 30.300 0.001 0.000 1.218 244 R HN 0.417 nan 8.270 nan 0.000 0.462 245 M N 1.395 120.768 119.600 -0.378 0.000 2.644 245 M HA 0.391 4.861 4.480 -0.018 0.000 0.304 245 M C -1.211 174.804 176.300 -0.476 0.000 1.215 245 M CA -0.836 54.113 55.300 -0.585 0.000 0.871 245 M CB 2.144 34.072 32.600 -1.120 0.000 1.740 245 M HN 0.656 nan 8.290 nan 0.000 0.464 246 H N -0.501 118.668 119.070 0.166 0.000 2.539 246 H HA 0.398 4.944 4.556 -0.018 0.000 0.332 246 H C -0.713 174.734 175.328 0.199 0.000 1.031 246 H CA -0.437 55.714 56.048 0.172 0.000 1.206 246 H CB 1.661 31.471 29.762 0.080 0.000 1.446 246 H HN 0.646 nan 8.280 nan 0.000 0.496 247 c N 3.992 122.682 118.600 0.149 0.000 2.325 247 c HA 0.798 5.357 4.570 -0.018 0.000 0.347 247 c C 0.727 174.766 174.090 -0.085 0.000 1.263 247 c CA -0.340 55.893 56.329 -0.161 0.000 1.806 247 c CB -1.838 40.423 42.510 -0.415 0.000 2.405 247 c HN 0.907 nan 8.230 nan 0.000 0.537 248 A N 4.693 127.449 122.820 -0.107 0.000 2.293 248 A HA 0.498 4.808 4.320 -0.018 0.000 0.302 248 A C 1.222 178.765 177.584 -0.068 0.000 1.119 248 A CA 0.118 52.121 52.037 -0.057 0.000 0.823 248 A CB 0.603 19.580 19.000 -0.039 0.000 1.097 248 A HN 1.793 nan 8.150 nan 0.000 0.491 249 V N -0.465 119.439 119.914 -0.016 0.000 2.546 249 V HA -0.230 3.879 4.120 -0.018 0.000 0.254 249 V C 1.437 177.547 176.094 0.026 0.000 1.076 249 V CA 2.484 64.802 62.300 0.029 0.000 1.087 249 V CB -1.033 30.831 31.823 0.069 0.000 0.674 249 V HN 0.902 nan 8.190 nan 0.000 0.470 250 D N 0.599 120.978 120.400 -0.035 0.000 2.349 250 D HA 0.186 4.816 4.640 -0.018 0.000 0.215 250 D C 1.622 177.839 176.300 -0.138 0.000 1.016 250 D CA 0.883 54.825 54.000 -0.097 0.000 0.870 250 D CB 0.287 41.041 40.800 -0.078 0.000 0.917 250 D HN 0.973 nan 8.370 nan 0.000 0.524 251 G N 0.499 109.207 108.800 -0.153 0.000 2.131 251 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.223 251 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.223 251 G C -0.203 174.522 174.900 -0.291 0.000 0.990 251 G CA -0.082 44.879 45.100 -0.233 0.000 0.671 251 G HN 0.432 nan 8.290 nan 0.000 0.521 252 E N -0.916 119.156 120.200 -0.213 0.000 2.266 252 E HA 0.441 4.780 4.350 -0.018 0.000 0.277 252 E C -0.408 176.106 176.600 -0.142 0.000 1.018 252 E CA -0.896 55.417 56.400 -0.144 0.000 0.840 252 E CB 0.816 30.485 29.700 -0.050 0.000 1.082 252 E HN 0.349 nan 8.360 nan 0.000 0.395 253 W N 4.230 125.496 121.300 -0.056 0.000 2.332 253 W HA 0.312 4.961 4.660 -0.018 0.000 0.306 253 W C -0.481 176.001 176.519 -0.062 0.000 1.149 253 W CA -0.493 56.801 57.345 -0.086 0.000 1.271 253 W CB 0.532 29.904 29.460 -0.147 0.000 1.243 253 W HN 0.181 nan 8.180 nan 0.000 0.459 254 L N 3.675 125.046 121.223 0.246 0.000 2.341 254 L HA 0.545 4.875 4.340 -0.018 0.000 0.267 254 L C 0.123 177.119 176.870 0.209 0.000 1.009 254 L CA -1.582 53.352 54.840 0.158 0.000 0.819 254 L CB 1.695 43.810 42.059 0.094 0.000 1.323 254 L HN 0.066 nan 8.230 nan 0.000 0.425 255 V N 0.606 120.592 119.914 0.120 0.000 5.702 255 V HA -0.164 3.945 4.120 -0.018 0.000 0.268 255 V C -2.339 173.870 176.094 0.191 0.000 0.689 255 V CA -0.618 61.751 62.300 0.116 0.000 0.965 255 V CB -1.779 30.035 31.823 -0.015 0.000 1.107 255 V HN 0.611 nan 8.190 nan 0.000 0.434 256 P HA 0.560 nan 4.420 nan 0.000 0.276 256 P C -0.112 177.219 177.300 0.052 0.000 1.235 256 P CA 0.062 63.160 63.100 -0.005 0.000 0.772 256 P CB 0.744 32.416 31.700 -0.048 0.000 0.871 257 I N 2.184 122.791 120.570 0.063 0.000 2.498 257 I HA 0.591 4.750 4.170 -0.018 0.000 0.290 257 I C 0.820 176.978 176.117 0.069 0.000 1.032 257 I CA -0.402 60.947 61.300 0.082 0.000 1.073 257 I CB 1.765 39.843 38.000 0.129 0.000 1.251 257 I HN 0.596 nan 8.210 nan 0.000 0.426 258 G N 5.048 113.881 108.800 0.056 0.000 2.752 258 G HA2 -0.094 3.855 3.960 -0.018 0.000 0.234 258 G HA3 -0.094 3.855 3.960 -0.018 0.000 0.234 258 G C -0.928 174.004 174.900 0.053 0.000 1.367 258 G CA 0.199 45.328 45.100 0.048 0.000 0.879 258 G HN 1.034 nan 8.290 nan 0.000 0.563 259 Q N -2.683 117.140 119.800 0.039 0.000 2.943 259 Q HA 0.568 4.897 4.340 -0.018 0.000 0.305 259 Q C -1.093 174.909 176.000 0.003 0.000 0.873 259 Q CA -0.759 55.063 55.803 0.032 0.000 0.773 259 Q CB 0.549 29.305 28.738 0.029 0.000 1.501 259 Q HN 1.264 nan 8.270 nan 0.000 0.442 260 c N 0.820 119.414 118.600 -0.011 0.000 2.435 260 c HA 0.865 5.424 4.570 -0.018 0.000 0.333 260 c C -0.489 173.592 174.090 -0.015 0.000 1.202 260 c CA -0.544 55.768 56.329 -0.027 0.000 1.830 260 c CB 0.565 43.042 42.510 -0.056 0.000 2.326 260 c HN 0.638 nan 8.230 nan 0.000 0.507 261 L N 0.807 122.021 121.223 -0.015 0.000 2.354 261 L HA 0.472 4.802 4.340 -0.018 0.000 0.264 261 L C -0.476 176.392 176.870 -0.004 0.000 1.008 261 L CA -0.406 54.433 54.840 -0.003 0.000 0.819 261 L CB 1.352 43.414 42.059 0.005 0.000 1.339 261 L HN 0.676 nan 8.230 nan 0.000 0.420 262 c N 2.057 120.666 118.600 0.015 0.000 2.633 262 c HA 0.118 4.678 4.570 -0.018 0.000 0.415 262 c C 0.770 174.891 174.090 0.052 0.000 1.393 262 c CA -0.697 55.654 56.329 0.037 0.000 1.700 262 c CB -0.580 41.980 42.510 0.084 0.000 2.541 262 c HN 0.772 nan 8.230 nan 0.000 0.603 263 Q N 3.399 123.216 119.800 0.030 0.000 2.584 263 Q HA 0.372 4.701 4.340 -0.018 0.000 0.235 263 Q C 0.242 176.332 176.000 0.151 0.000 1.079 263 Q CA -0.336 55.497 55.803 0.050 0.000 0.977 263 Q CB 0.435 29.168 28.738 -0.008 0.000 1.293 263 Q HN 0.807 nan 8.270 nan 0.000 0.553 264 A N 0.538 123.420 122.820 0.103 0.000 2.580 264 A HA 0.351 4.661 4.320 -0.018 0.000 0.244 264 A C 1.259 178.956 177.584 0.188 0.000 1.045 264 A CA 0.656 52.747 52.037 0.090 0.000 0.761 264 A CB -1.272 17.722 19.000 -0.010 0.000 0.962 264 A HN 1.512 nan 8.150 nan 0.000 0.512 265 G N 1.047 109.917 108.800 0.117 0.000 2.176 265 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.253 265 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.253 265 G C -0.124 174.663 174.900 -0.189 0.000 0.979 265 G CA 0.628 45.726 45.100 -0.004 0.000 0.641 265 G HN 0.927 nan 8.290 nan 0.000 0.530 266 Y N -0.044 120.255 120.300 -0.002 0.000 2.536 266 Y HA 0.702 5.242 4.550 -0.018 0.000 0.347 266 Y C 0.435 176.321 175.900 -0.025 0.000 1.000 266 Y CA 0.145 58.234 58.100 -0.017 0.000 1.051 266 Y CB 1.870 40.330 38.460 0.000 0.000 1.259 266 Y HN 0.479 nan 8.280 nan 0.000 0.468 272 A N -0.011 122.817 122.820 0.015 0.000 2.588 272 A HA 0.849 5.158 4.320 -0.018 0.000 0.290 272 A C -0.925 176.680 177.584 0.035 0.000 1.136 272 A CA -0.470 51.580 52.037 0.021 0.000 0.681 272 A CB 1.266 20.280 19.000 0.024 0.000 1.282 272 A HN 1.255 nan 8.150 nan 0.000 0.421 273 c N 1.207 119.838 118.600 0.052 0.000 2.255 273 c HA 0.813 5.373 4.570 -0.018 0.000 0.326 273 c C 0.725 174.924 174.090 0.182 0.000 1.258 273 c CA 0.376 56.765 56.329 0.100 0.000 1.676 273 c CB -0.151 42.392 42.510 0.054 0.000 2.314 273 c HN 1.104 nan 8.230 nan 0.000 0.509 274 Q N 1.928 121.845 119.800 0.194 0.000 2.365 274 Q HA 0.792 5.122 4.340 -0.018 0.000 0.269 274 Q C -0.127 175.898 176.000 0.042 0.000 1.061 274 Q CA -0.175 55.714 55.803 0.143 0.000 0.816 274 Q CB 1.487 30.240 28.738 0.026 0.000 1.325 274 Q HN 1.289 nan 8.270 nan 0.000 0.446 275 A N 0.472 123.157 122.820 -0.225 0.000 2.507 275 A HA 0.459 4.768 4.320 -0.018 0.000 0.235 275 A C 0.512 177.936 177.584 -0.268 0.000 1.070 275 A CA 0.076 51.770 52.037 -0.572 0.000 0.768 275 A CB -0.327 18.332 19.000 -0.568 0.000 1.011 275 A HN 1.199 nan 8.150 nan 0.000 0.502 276 c N 1.223 119.687 118.600 -0.228 0.000 2.676 276 c HA 0.532 5.092 4.570 -0.018 0.000 0.416 276 c C 1.608 175.658 174.090 -0.066 0.000 1.299 276 c CA 0.095 56.359 56.329 -0.108 0.000 2.048 276 c CB -0.602 41.905 42.510 -0.004 0.000 2.713 276 c HN 1.072 nan 8.230 nan 0.000 0.624 277 S N 3.149 118.803 115.700 -0.076 0.000 2.576 277 S HA 0.469 4.928 4.470 -0.018 0.000 0.276 277 S C -2.115 172.614 174.600 0.215 0.000 1.339 277 S CA -0.838 57.367 58.200 0.008 0.000 1.039 277 S CB -0.452 62.682 63.200 -0.110 0.000 0.902 277 S HN 0.634 nan 8.310 nan 0.000 0.516 278 P HA 0.285 nan 4.420 nan 0.000 0.264 278 P C 1.041 178.457 177.300 0.194 0.000 1.183 278 P CA 1.557 64.746 63.100 0.147 0.000 0.763 278 P CB 0.539 32.287 31.700 0.080 0.000 0.807 279 G N 0.667 109.528 108.800 0.102 0.000 2.176 279 G HA2 -0.237 3.712 3.960 -0.018 0.000 0.253 279 G HA3 -0.237 3.712 3.960 -0.018 0.000 0.253 279 G C -0.212 174.599 174.900 -0.148 0.000 0.979 279 G CA -0.457 44.619 45.100 -0.039 0.000 0.641 279 G HN 0.405 nan 8.290 nan 0.000 0.530 280 F N -0.062 119.947 119.950 0.099 0.000 2.546 280 F HA 0.811 5.328 4.527 -0.017 0.000 0.320 280 F C 0.227 176.153 175.800 0.210 0.000 1.076 280 F CA -1.100 56.982 58.000 0.136 0.000 0.928 280 F CB 1.747 40.773 39.000 0.043 0.000 1.189 280 F HN 0.244 nan 8.300 nan 0.000 0.465 281 F N 0.293 120.357 119.950 0.190 0.000 2.664 281 F HA 0.789 5.306 4.527 -0.017 0.000 0.317 281 F C -1.724 174.152 175.800 0.126 0.000 1.108 281 F CA -1.235 56.838 58.000 0.122 0.000 0.957 281 F CB 2.149 41.210 39.000 0.101 0.000 1.365 281 F HN 0.364 nan 8.300 nan 0.000 0.475 282 K N 2.429 122.756 120.400 -0.121 0.000 2.687 282 K HA 0.293 4.602 4.320 -0.018 0.000 0.249 282 K C -0.947 175.725 176.600 0.121 0.000 0.994 282 K CA -0.619 55.570 56.287 -0.164 0.000 0.913 282 K CB 1.209 33.666 32.500 -0.072 0.000 1.202 282 K HN 0.725 nan 8.250 nan 0.000 0.460 283 F N 2.982 122.964 119.950 0.053 0.000 2.098 283 F HA -0.023 4.493 4.527 -0.018 0.000 0.294 283 F C 0.343 176.204 175.800 0.101 0.000 1.107 283 F CA 1.346 59.456 58.000 0.182 0.000 1.234 283 F CB 0.448 39.603 39.000 0.259 0.000 1.002 283 F HN 0.589 nan 8.300 nan 0.000 0.472 284 E N -0.048 120.249 120.200 0.161 0.000 2.320 284 E HA 0.576 4.916 4.350 -0.018 0.000 0.264 284 E C -0.853 175.778 176.600 0.051 0.000 0.923 284 E CA -1.009 55.427 56.400 0.060 0.000 0.796 284 E CB 0.771 30.561 29.700 0.149 0.000 1.262 284 E HN 0.157 nan 8.360 nan 0.000 0.428 285 A N 1.140 123.978 122.820 0.030 0.000 2.451 285 A HA 0.556 4.865 4.320 -0.018 0.000 0.266 285 A C -0.096 177.506 177.584 0.031 0.000 1.119 285 A CA 0.295 52.349 52.037 0.029 0.000 0.786 285 A CB -0.741 18.267 19.000 0.013 0.000 1.061 285 A HN 0.830 nan 8.150 nan 0.000 0.503 286 S N 1.179 116.896 115.700 0.027 0.000 2.636 286 S HA 0.390 4.850 4.470 -0.018 0.000 0.268 286 S C 0.289 174.898 174.600 0.015 0.000 1.159 286 S CA -0.413 57.800 58.200 0.023 0.000 0.815 286 S CB 0.655 63.871 63.200 0.027 0.000 1.130 286 S HN 0.580 nan 8.310 nan 0.000 0.471 287 E N 1.005 121.212 120.200 0.012 0.000 2.106 287 E HA 0.012 4.351 4.350 -0.018 0.000 0.192 287 E C 0.197 176.798 176.600 0.002 0.000 0.984 287 E CA 0.881 57.285 56.400 0.008 0.000 0.806 287 E CB -0.094 29.611 29.700 0.008 0.000 0.750 287 E HN 0.600 nan 8.360 nan 0.000 0.458 288 S N 2.305 118.005 115.700 -0.000 0.000 2.558 288 S HA 0.011 4.471 4.470 -0.018 0.000 0.291 288 S C -1.913 172.675 174.600 -0.021 0.000 1.306 288 S CA -0.834 57.360 58.200 -0.010 0.000 1.056 288 S CB 0.372 63.565 63.200 -0.013 0.000 0.836 288 S HN 0.126 nan 8.310 nan 0.000 0.504 289 P HA 0.330 nan 4.420 nan 0.000 0.293 289 P C -0.808 176.455 177.300 -0.063 0.000 1.304 289 P CA -0.940 62.136 63.100 -0.040 0.000 0.767 289 P CB 0.338 32.014 31.700 -0.040 0.000 1.247 290 c N 0.212 118.771 118.600 -0.068 0.000 2.566 290 c HA 0.305 4.865 4.570 -0.018 0.000 0.393 290 c C 0.784 174.914 174.090 0.067 0.000 1.309 290 c CA -0.081 56.212 56.329 -0.061 0.000 1.801 290 c CB -2.147 40.342 42.510 -0.035 0.000 2.493 290 c HN 0.309 nan 8.230 nan 0.000 0.575 291 L N 3.042 124.242 121.223 -0.038 0.000 2.399 291 L HA 0.505 4.835 4.340 -0.018 0.000 0.266 291 L C 0.967 177.976 176.870 0.232 0.000 1.114 291 L CA 0.616 55.508 54.840 0.087 0.000 0.804 291 L CB 0.254 42.286 42.059 -0.044 0.000 1.146 291 L HN 0.836 nan 8.230 nan 0.000 0.451 292 E N 0.001 120.265 120.200 0.107 0.000 2.447 292 E HA 0.056 4.395 4.350 -0.018 0.000 0.259 292 E C -0.332 176.254 176.600 -0.024 0.000 1.196 292 E CA -0.137 56.098 56.400 -0.274 0.000 0.995 292 E CB 0.211 29.731 29.700 -0.301 0.000 0.974 292 E HN 0.714 nan 8.360 nan 0.000 0.465 293 c N 3.393 121.904 118.600 -0.149 0.000 2.503 293 c HA 0.449 5.008 4.570 -0.018 0.000 0.356 293 c C -2.236 171.789 174.090 -0.109 0.000 1.168 293 c CA -1.237 55.048 56.329 -0.072 0.000 1.655 293 c CB -0.865 41.600 42.510 -0.074 0.000 1.660 293 c HN 0.602 nan 8.230 nan 0.000 0.484 294 P HA 0.313 nan 4.420 nan 0.000 0.286 294 P C 0.228 177.468 177.300 -0.100 0.000 1.269 294 P CA 0.294 63.331 63.100 -0.105 0.000 0.787 294 P CB 0.868 32.526 31.700 -0.070 0.000 0.920 295 E N 1.047 121.149 120.200 -0.164 0.000 2.630 295 E HA 0.118 4.458 4.350 -0.018 0.000 0.218 295 E C -0.154 176.072 176.600 -0.623 0.000 0.977 295 E CA 0.038 56.211 56.400 -0.379 0.000 1.038 295 E CB 0.108 29.541 29.700 -0.445 0.000 1.051 295 E HN 0.620 nan 8.360 nan 0.000 0.487 304 A N -1.740 121.061 122.820 -0.031 0.000 2.594 304 A HA 0.709 5.019 4.320 -0.018 0.000 0.296 304 A C 0.316 177.981 177.584 0.135 0.000 1.061 304 A CA 0.742 52.815 52.037 0.060 0.000 0.689 304 A CB 1.039 20.103 19.000 0.106 0.000 1.280 304 A HN 1.032 nan 8.150 nan 0.000 0.406 305 T N 0.866 115.505 114.554 0.141 0.000 3.035 305 T HA 0.276 4.615 4.350 -0.018 0.000 0.259 305 T C 0.840 175.778 174.700 0.398 0.000 1.078 305 T CA 1.471 63.685 62.100 0.191 0.000 1.132 305 T CB -0.299 68.605 68.868 0.061 0.000 0.900 305 T HN 1.659 nan 8.240 nan 0.000 0.480 306 S N -0.967 114.884 115.700 0.253 0.000 2.636 306 S HA 0.470 4.930 4.470 -0.018 0.000 0.266 306 S C -1.595 172.950 174.600 -0.093 0.000 1.147 306 S CA -1.154 57.065 58.200 0.031 0.000 0.815 306 S CB 0.948 64.201 63.200 0.090 0.000 1.119 306 S HN 0.158 nan 8.310 nan 0.000 0.470 307 c N 2.051 120.492 118.600 -0.266 0.000 2.281 307 c HA 0.892 5.451 4.570 -0.018 0.000 0.323 307 c C 0.970 175.002 174.090 -0.097 0.000 1.270 307 c CA 0.153 56.392 56.329 -0.152 0.000 1.559 307 c CB -0.202 42.199 42.510 -0.181 0.000 2.239 307 c HN 1.121 nan 8.230 nan 0.000 0.488 308 E N 0.527 120.699 120.200 -0.046 0.000 2.408 308 E HA 0.172 4.511 4.350 -0.018 0.000 0.259 308 E C 0.356 176.932 176.600 -0.039 0.000 1.110 308 E CA -0.132 56.245 56.400 -0.038 0.000 0.929 308 E CB 0.307 29.994 29.700 -0.022 0.000 0.971 308 E HN 0.889 nan 8.360 nan 0.000 0.438 309 c N 1.637 120.185 118.600 -0.087 0.000 2.994 309 c HA 0.579 5.139 4.570 -0.018 0.000 0.284 309 c C 1.229 175.233 174.090 -0.143 0.000 1.404 309 c CA 0.164 56.381 56.329 -0.186 0.000 1.775 309 c CB -1.027 41.295 42.510 -0.313 0.000 2.458 309 c HN 1.031 nan 8.230 nan 0.000 0.593 316 A N 1.755 124.538 122.820 -0.060 0.000 2.488 316 A HA 0.837 5.146 4.320 -0.018 0.000 0.295 316 A C -2.028 175.533 177.584 -0.038 0.000 1.045 316 A CA -0.594 51.415 52.037 -0.047 0.000 0.703 316 A CB 1.729 20.695 19.000 -0.055 0.000 1.271 316 A HN 0.872 nan 8.150 nan 0.000 0.400 317 P HA 0.282 nan 4.420 nan 0.000 0.234 317 P C 0.150 177.436 177.300 -0.023 0.000 1.175 317 P CA 0.752 63.838 63.100 -0.023 0.000 0.801 317 P CB 0.539 32.228 31.700 -0.018 0.000 0.891 322 S N -1.968 113.506 115.700 -0.377 0.000 2.540 322 S HA 0.570 5.030 4.470 -0.018 0.000 0.222 322 S C 0.921 175.489 174.600 -0.053 0.000 1.008 322 S CA 0.765 58.896 58.200 -0.116 0.000 0.939 322 S CB -0.222 62.933 63.200 -0.074 0.000 0.865 322 S HN 1.515 nan 8.310 nan 0.000 0.499 323 M N 1.909 121.437 119.600 -0.120 0.000 2.288 323 M HA 0.706 5.176 4.480 -0.018 0.000 0.334 323 M C -2.738 173.525 176.300 -0.062 0.000 1.150 323 M CA -2.060 53.199 55.300 -0.069 0.000 1.118 323 M CB -0.962 31.594 32.600 -0.074 0.000 1.501 323 M HN 0.039 nan 8.290 nan 0.000 0.462 324 P HA 0.308 nan 4.420 nan 0.000 0.263 324 P C -0.200 177.101 177.300 0.002 0.000 1.345 324 P CA -0.370 62.721 63.100 -0.015 0.000 1.119 324 P CB -0.499 31.198 31.700 -0.006 0.000 1.363 325 c N 0.000 118.604 118.600 0.007 0.000 2.653 325 c HA 0.000 4.559 4.570 -0.018 0.000 0.325 325 c CA 0.000 56.332 56.329 0.005 0.000 1.963 325 c CB 0.000 42.478 42.510 -0.054 0.000 2.134 325 c HN 0.000 nan 8.230 nan 0.000 0.568