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 3gd0_1_A DATA FIRST_RESID 37 DATA SEQUENCE VPATIPLTIT NNSGRAEQIH IYNLGTELSS GRQGWADASG AFHPWPAGGN DATA SEQUENCE PPTPAPDASI PGPAPGRSTT IQIPKFSGRI YFSYGRKMEF RLTTGGLVQP DATA SEQUENCE AVQNPTDPNR DILFNWSEYT LNDSGLWINS TQVDMFSAPY TVGVRRGDGT DATA SEQUENCE TLSTGKLRPG GYNGVFNALR GQSGGWANLI QTRSDGTVLR ALSPLYGVET DATA SEQUENCE GALPASVMDD YINRVWNKYT GTDLIVTPFA DRPDVRYTGR VSGGVLRFTD DATA SEQUENCE GSGAVVTTFQ KPDASSVFGC HRLLDAPXXX VRGPISRTLC AGFNRTTLLA DATA SEQUENCE NPHQPDRSAA GFYQEPVTNH YARIIHAHMA DGKAYGFAFD DVGHHESLVH DATA SEQUENCE DGDPRGASLT LDPFD 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 37 V HA 0.000 nan 4.120 nan 0.000 0.244 37 V C 0.000 176.108 176.094 0.023 0.000 1.182 37 V CA 0.000 62.313 62.300 0.022 0.000 1.235 37 V CB 0.000 31.848 31.823 0.041 0.000 1.184 38 P HA 0.443 nan 4.420 nan 0.000 0.275 38 P C 0.829 178.141 177.300 0.021 0.000 1.266 38 P CA 0.114 63.222 63.100 0.014 0.000 0.793 38 P CB 1.130 32.834 31.700 0.006 0.000 1.074 39 A N 0.358 123.186 122.820 0.014 0.000 1.972 39 A HA 0.010 4.332 4.320 0.003 0.000 0.219 39 A C 1.194 178.789 177.584 0.018 0.000 1.169 39 A CA 1.935 53.981 52.037 0.014 0.000 0.635 39 A CB -1.143 17.858 19.000 0.001 0.000 0.810 39 A HN 0.810 nan 8.150 nan 0.000 0.446 40 T N -2.675 111.885 114.554 0.010 0.000 2.896 40 T HA 0.638 4.990 4.350 0.003 0.000 0.297 40 T C -0.552 174.152 174.700 0.006 0.000 1.108 40 T CA -0.279 61.827 62.100 0.009 0.000 1.004 40 T CB 1.492 70.353 68.868 -0.012 0.000 1.159 40 T HN 0.776 nan 8.240 nan 0.000 0.499 41 I N -1.253 119.320 120.570 0.005 0.000 2.785 41 I HA 0.783 4.955 4.170 0.003 0.000 0.302 41 I C -3.018 173.085 176.117 -0.023 0.000 1.069 41 I CA -3.341 57.955 61.300 -0.007 0.000 1.045 41 I CB 2.760 40.759 38.000 -0.002 0.000 1.236 41 I HN 0.358 nan 8.210 nan 0.000 0.429 42 P HA 0.235 nan 4.420 nan 0.000 0.281 42 P C -1.038 176.237 177.300 -0.043 0.000 1.252 42 P CA -0.252 62.828 63.100 -0.033 0.000 0.778 42 P CB 1.668 33.352 31.700 -0.026 0.000 0.895 43 L N 3.912 125.102 121.223 -0.055 0.000 2.280 43 L HA 0.399 4.741 4.340 0.003 0.000 0.287 43 L C -0.294 176.546 176.870 -0.050 0.000 1.023 43 L CA 0.131 54.932 54.840 -0.065 0.000 0.819 43 L CB 0.932 42.929 42.059 -0.103 0.000 1.212 43 L HN 0.216 nan 8.230 nan 0.000 0.420 44 T N 6.905 121.435 114.554 -0.041 0.000 2.743 44 T HA 0.503 4.855 4.350 0.003 0.000 0.293 44 T C 0.110 174.784 174.700 -0.043 0.000 0.945 44 T CA 0.081 62.159 62.100 -0.037 0.000 1.030 44 T CB 0.086 68.937 68.868 -0.029 0.000 0.912 44 T HN 0.415 nan 8.240 nan 0.000 0.483 45 I N 3.503 124.043 120.570 -0.050 0.000 2.330 45 I HA 0.300 4.472 4.170 0.003 0.000 0.289 45 I C 0.320 176.397 176.117 -0.068 0.000 1.001 45 I CA -0.588 60.670 61.300 -0.069 0.000 1.193 45 I CB 1.398 39.354 38.000 -0.073 0.000 1.345 45 I HN 0.469 nan 8.210 nan 0.000 0.461 46 T N 4.413 118.922 114.554 -0.074 0.000 2.797 46 T HA 0.227 4.579 4.350 0.003 0.000 0.279 46 T C -0.022 174.637 174.700 -0.068 0.000 0.991 46 T CA -0.590 61.476 62.100 -0.057 0.000 0.979 46 T CB 1.151 69.997 68.868 -0.038 0.000 0.943 46 T HN 0.389 nan 8.240 nan 0.000 0.444 47 N N 2.757 121.429 118.700 -0.047 0.000 2.645 47 N HA 0.173 4.915 4.740 0.003 0.000 0.233 47 N C -0.160 175.356 175.510 0.011 0.000 1.058 47 N CA -0.321 52.714 53.050 -0.025 0.000 0.942 47 N CB -0.146 38.332 38.487 -0.015 0.000 1.210 47 N HN 0.558 nan 8.380 nan 0.000 0.512 48 N N 0.386 119.096 118.700 0.016 0.000 2.321 48 N HA -0.022 4.720 4.740 0.003 0.000 0.242 48 N C 1.073 176.625 175.510 0.071 0.000 1.141 48 N CA -0.201 52.868 53.050 0.032 0.000 0.864 48 N CB 0.498 38.993 38.487 0.013 0.000 1.100 48 N HN 0.455 nan 8.380 nan 0.000 0.510 49 S N -0.095 115.683 115.700 0.132 0.000 2.423 49 S HA 0.003 4.475 4.470 0.003 0.000 0.231 49 S C 1.874 176.586 174.600 0.187 0.000 1.014 49 S CA 0.888 59.229 58.200 0.235 0.000 0.965 49 S CB -0.327 63.140 63.200 0.445 0.000 0.785 49 S HN 0.412 nan 8.310 nan 0.000 0.495 50 G N 1.249 110.119 108.800 0.116 0.000 2.168 50 G HA2 -0.277 3.685 3.960 0.003 0.000 0.263 50 G HA3 -0.277 3.685 3.960 0.003 0.000 0.263 50 G C 0.138 175.061 174.900 0.038 0.000 0.977 50 G CA 0.342 45.483 45.100 0.069 0.000 0.659 50 G HN 0.641 nan 8.290 nan 0.000 0.533 51 R N -0.597 119.939 120.500 0.060 0.000 2.643 51 R HA 0.691 5.033 4.340 0.003 0.000 0.272 51 R C 1.247 177.581 176.300 0.056 0.000 0.995 51 R CA -0.093 56.009 56.100 0.003 0.000 1.032 51 R CB 1.251 31.505 30.300 -0.077 0.000 1.126 51 R HN 0.306 nan 8.270 nan 0.000 0.505 52 A N 1.440 124.277 122.820 0.027 0.000 2.195 52 A HA 0.051 4.373 4.320 0.003 0.000 0.210 52 A C 0.148 177.766 177.584 0.057 0.000 1.165 52 A CA 0.236 52.295 52.037 0.035 0.000 0.806 52 A CB 0.028 19.035 19.000 0.011 0.000 0.847 52 A HN 0.697 nan 8.150 nan 0.000 0.482 53 E N 1.351 121.611 120.200 0.101 0.000 2.415 53 E HA 0.227 4.579 4.350 0.003 0.000 0.262 53 E C 0.442 177.087 176.600 0.075 0.000 1.038 53 E CA -0.020 56.450 56.400 0.116 0.000 0.921 53 E CB 0.328 30.155 29.700 0.212 0.000 0.950 53 E HN 0.649 nan 8.360 nan 0.000 0.438 54 Q N 1.949 121.748 119.800 -0.001 0.000 2.421 54 Q HA 0.176 4.518 4.340 0.003 0.000 0.255 54 Q C -0.385 175.485 176.000 -0.217 0.000 1.013 54 Q CA -0.145 55.591 55.803 -0.111 0.000 0.895 54 Q CB 0.605 29.247 28.738 -0.161 0.000 1.271 54 Q HN 0.325 nan 8.270 nan 0.000 0.460 55 I N 2.047 122.444 120.570 -0.288 0.000 2.412 55 I HA 0.294 4.466 4.170 0.003 0.000 0.296 55 I C -0.152 175.733 176.117 -0.387 0.000 0.987 55 I CA -0.683 60.434 61.300 -0.305 0.000 1.180 55 I CB 1.249 39.119 38.000 -0.217 0.000 1.340 55 I HN 0.701 nan 8.210 nan 0.000 0.455 56 H N 5.944 125.025 119.070 0.019 0.000 2.481 56 H HA 0.501 5.059 4.556 0.003 0.000 0.333 56 H C -0.441 174.900 175.328 0.021 0.000 1.066 56 H CA -0.617 55.417 56.048 -0.024 0.000 1.209 56 H CB 2.637 32.414 29.762 0.026 0.000 1.445 56 H HN 0.257 nan 8.280 nan 0.000 0.488 57 I N 3.750 124.314 120.570 -0.009 0.000 2.493 57 I HA 0.253 4.425 4.170 0.003 0.000 0.298 57 I C -0.432 175.618 176.117 -0.112 0.000 0.998 57 I CA -0.682 60.670 61.300 0.087 0.000 1.137 57 I CB 1.062 39.102 38.000 0.068 0.000 1.310 57 I HN 0.495 nan 8.210 nan 0.000 0.445 58 Y N 3.411 123.885 120.300 0.290 0.000 2.406 58 Y HA 0.342 4.894 4.550 0.003 0.000 0.340 58 Y C 0.252 176.348 175.900 0.326 0.000 0.975 58 Y CA -0.836 57.420 58.100 0.261 0.000 1.056 58 Y CB 1.725 40.319 38.460 0.224 0.000 1.210 58 Y HN 0.456 nan 8.280 nan 0.000 0.448 59 N N 4.339 123.290 118.700 0.418 0.000 2.706 59 N HA 0.385 5.127 4.740 0.003 0.000 0.240 59 N C -1.968 173.840 175.510 0.497 0.000 1.039 59 N CA -0.205 53.090 53.050 0.409 0.000 0.888 59 N CB 0.296 38.910 38.487 0.212 0.000 1.128 59 N HN 0.669 nan 8.380 nan 0.000 0.512 60 L N 2.056 123.628 121.223 0.583 0.000 2.341 60 L HA 0.892 5.234 4.340 0.003 0.000 0.278 60 L C 0.892 178.071 176.870 0.516 0.000 1.005 60 L CA -0.754 54.410 54.840 0.540 0.000 0.818 60 L CB 1.790 44.050 42.059 0.334 0.000 1.259 60 L HN 0.593 nan 8.230 nan 0.000 0.418 61 G N 1.533 110.551 108.800 0.363 0.000 2.485 61 G HA2 0.301 4.263 3.960 0.003 0.000 0.182 61 G HA3 0.301 4.263 3.960 0.003 0.000 0.182 61 G C -1.397 173.200 174.900 -0.505 0.000 1.172 61 G CA -0.303 44.672 45.100 -0.209 0.000 0.996 61 G HN 0.333 nan 8.290 nan 0.000 0.496 62 T N 1.009 114.995 114.554 -0.947 0.000 2.841 62 T HA 0.532 4.884 4.350 0.003 0.000 0.285 62 T C -0.550 173.629 174.700 -0.869 0.000 0.991 62 T CA -0.386 61.334 62.100 -0.635 0.000 0.966 62 T CB 1.976 70.635 68.868 -0.348 0.000 0.962 62 T HN 0.578 nan 8.240 nan 0.000 0.438 63 E N 2.653 122.438 120.200 -0.691 0.000 2.344 63 E HA 0.113 4.465 4.350 0.003 0.000 0.270 63 E C 0.783 177.174 176.600 -0.349 0.000 1.021 63 E CA -0.503 55.537 56.400 -0.600 0.000 0.887 63 E CB 0.646 29.619 29.700 -1.212 0.000 0.997 63 E HN 0.469 nan 8.360 nan 0.000 0.429 64 L N 4.658 125.762 121.223 -0.198 0.000 2.017 64 L HA -0.207 4.135 4.340 0.003 0.000 0.208 64 L C 2.221 179.022 176.870 -0.115 0.000 1.073 64 L CA 2.588 57.353 54.840 -0.125 0.000 0.745 64 L CB -0.787 41.245 42.059 -0.045 0.000 0.894 64 L HN 0.743 nan 8.230 nan 0.000 0.432 65 S N -1.346 114.284 115.700 -0.117 0.000 2.368 65 S HA -0.182 4.290 4.470 0.003 0.000 0.225 65 S C 1.925 176.471 174.600 -0.091 0.000 1.030 65 S CA 1.421 59.569 58.200 -0.087 0.000 0.999 65 S CB -1.037 62.117 63.200 -0.078 0.000 0.844 65 S HN 0.680 nan 8.310 nan 0.000 0.459 66 S N -0.231 115.388 115.700 -0.135 0.000 2.497 66 S HA 0.487 4.959 4.470 0.003 0.000 0.218 66 S C 1.710 176.259 174.600 -0.085 0.000 1.023 66 S CA 0.576 58.719 58.200 -0.096 0.000 0.913 66 S CB -0.353 62.792 63.200 -0.091 0.000 0.800 66 S HN 1.520 nan 8.310 nan 0.000 0.505 67 G N 1.801 110.524 108.800 -0.129 0.000 2.168 67 G HA2 -0.292 3.670 3.960 0.003 0.000 0.263 67 G HA3 -0.292 3.670 3.960 0.003 0.000 0.263 67 G C 0.104 174.960 174.900 -0.073 0.000 0.977 67 G CA 0.264 45.301 45.100 -0.105 0.000 0.659 67 G HN 0.620 nan 8.290 nan 0.000 0.533 68 R N 0.255 120.718 120.500 -0.063 0.000 2.490 68 R HA 0.449 4.791 4.340 0.003 0.000 0.278 68 R C 0.513 176.900 176.300 0.144 0.000 1.069 68 R CA -0.345 55.802 56.100 0.078 0.000 1.080 68 R CB 0.644 31.064 30.300 0.200 0.000 1.030 68 R HN 0.431 nan 8.270 nan 0.000 0.491 69 Q N 0.380 120.313 119.800 0.222 0.000 2.293 69 Q HA 0.458 4.800 4.340 0.003 0.000 0.251 69 Q C 0.155 176.317 176.000 0.270 0.000 0.930 69 Q CA -0.224 55.744 55.803 0.276 0.000 0.893 69 Q CB 1.879 30.831 28.738 0.356 0.000 1.215 69 Q HN 0.866 nan 8.270 nan 0.000 0.425 70 G N 1.003 109.824 108.800 0.035 0.000 2.435 70 G HA2 0.282 4.244 3.960 0.003 0.000 0.228 70 G HA3 0.282 4.244 3.960 0.003 0.000 0.228 70 G C -2.157 172.511 174.900 -0.386 0.000 1.198 70 G CA -0.637 43.955 45.100 -0.846 0.000 0.948 70 G HN 0.628 nan 8.290 nan 0.000 0.487 71 W N -0.302 120.594 121.300 -0.673 0.000 2.975 71 W HA 0.866 5.527 4.660 0.002 0.000 0.342 71 W C -0.546 175.900 176.519 -0.122 0.000 1.168 71 W CA -1.401 55.796 57.345 -0.246 0.000 1.141 71 W CB 1.259 30.476 29.460 -0.404 0.000 1.445 71 W HN 1.300 nan 8.180 nan 0.000 0.560 72 A N 2.256 125.101 122.820 0.041 0.000 2.350 72 A HA 0.590 4.912 4.320 0.003 0.000 0.324 72 A C -0.477 177.161 177.584 0.089 0.000 1.118 72 A CA -0.474 51.465 52.037 -0.162 0.000 0.783 72 A CB 1.107 19.883 19.000 -0.372 0.000 1.236 72 A HN 0.613 nan 8.150 nan 0.000 0.457 73 D N 1.168 121.585 120.400 0.027 0.000 2.478 73 D HA 0.489 5.131 4.640 0.003 0.000 0.269 73 D C 1.192 177.533 176.300 0.067 0.000 1.232 73 D CA 0.094 54.197 54.000 0.172 0.000 1.059 73 D CB 0.496 41.417 40.800 0.202 0.000 1.104 73 D HN 0.439 nan 8.370 nan 0.000 0.566 74 A N -0.315 122.547 122.820 0.070 0.000 2.024 74 A HA -0.142 4.180 4.320 0.003 0.000 0.220 74 A C 2.009 179.593 177.584 -0.001 0.000 1.164 74 A CA 2.204 54.257 52.037 0.026 0.000 0.643 74 A CB -1.189 17.826 19.000 0.024 0.000 0.806 74 A HN 0.616 nan 8.150 nan 0.000 0.451 75 S N -2.158 113.540 115.700 -0.002 0.000 2.562 75 S HA 0.351 4.823 4.470 0.003 0.000 0.221 75 S C 1.470 176.043 174.600 -0.045 0.000 0.975 75 S CA 1.148 59.336 58.200 -0.020 0.000 0.918 75 S CB -0.228 62.962 63.200 -0.016 0.000 0.772 75 S HN 1.916 nan 8.310 nan 0.000 0.531 76 G N 0.605 109.366 108.800 -0.064 0.000 2.195 76 G HA2 -0.108 3.854 3.960 0.003 0.000 0.246 76 G HA3 -0.108 3.854 3.960 0.003 0.000 0.246 76 G C 0.282 175.098 174.900 -0.140 0.000 0.984 76 G CA -0.099 44.942 45.100 -0.099 0.000 0.633 76 G HN 1.339 nan 8.290 nan 0.000 0.525 77 A N 0.156 122.877 122.820 -0.165 0.000 2.511 77 A HA 0.570 4.892 4.320 0.003 0.000 0.242 77 A C -0.058 177.215 177.584 -0.517 0.000 1.069 77 A CA 0.257 52.124 52.037 -0.284 0.000 0.763 77 A CB 0.219 19.049 19.000 -0.283 0.000 1.001 77 A HN 1.395 nan 8.150 nan 0.000 0.498 78 F N 2.237 121.805 119.950 -0.636 0.000 2.394 78 F HA 0.535 5.065 4.527 0.005 0.000 0.340 78 F C -0.059 175.157 175.800 -0.972 0.000 1.105 78 F CA -0.306 57.303 58.000 -0.652 0.000 1.124 78 F CB 0.929 39.758 39.000 -0.285 0.000 1.145 78 F HN 0.646 nan 8.300 nan 0.000 0.505 79 H N 5.764 123.895 119.070 -1.565 0.000 2.860 79 H HA 0.325 4.883 4.556 0.003 0.000 0.312 79 H C -2.480 171.898 175.328 -1.583 0.000 0.995 79 H CA -1.983 53.187 56.048 -1.463 0.000 1.311 79 H CB 0.963 29.687 29.762 -1.730 0.000 1.478 79 H HN 0.387 nan 8.280 nan 0.000 0.508 80 P HA -0.101 nan 4.420 nan 0.000 0.271 80 P C -0.322 176.870 177.300 -0.181 0.000 1.216 80 P CA -0.215 62.551 63.100 -0.556 0.000 0.776 80 P CB 0.961 32.593 31.700 -0.113 0.000 0.881 81 W N 3.578 124.907 121.300 0.048 0.000 2.170 81 W HA 0.121 4.781 4.660 0.000 0.000 0.342 81 W C -1.036 175.523 176.519 0.067 0.000 1.294 81 W CA -1.461 55.949 57.345 0.108 0.000 1.246 81 W CB -0.670 28.849 29.460 0.097 0.000 1.156 81 W HN 0.364 nan 8.180 nan 0.000 0.572 82 P HA 0.175 nan 4.420 nan 0.000 0.273 82 P C -0.668 176.728 177.300 0.160 0.000 1.250 82 P CA -0.402 62.816 63.100 0.198 0.000 0.793 82 P CB 0.367 32.161 31.700 0.157 0.000 1.011 83 A N 0.846 123.727 122.820 0.101 0.000 2.511 83 A HA 0.484 4.806 4.320 0.003 0.000 0.242 83 A C 0.961 178.566 177.584 0.034 0.000 1.069 83 A CA 0.462 52.539 52.037 0.068 0.000 0.763 83 A CB -0.666 18.364 19.000 0.050 0.000 1.001 83 A HN 0.670 nan 8.150 nan 0.000 0.498 84 G N 0.383 109.189 108.800 0.011 0.000 2.641 84 G HA2 0.698 4.660 3.960 0.003 0.000 0.239 84 G HA3 0.698 4.660 3.960 0.003 0.000 0.239 84 G C 0.178 175.065 174.900 -0.022 0.000 1.402 84 G CA -0.267 44.816 45.100 -0.028 0.000 1.046 84 G HN 1.586 nan 8.290 nan 0.000 0.565 85 G N -1.427 107.352 108.800 -0.035 0.000 2.608 85 G HA2 0.420 4.382 3.960 0.003 0.000 0.291 85 G HA3 0.420 4.382 3.960 0.003 0.000 0.291 85 G C -1.995 172.887 174.900 -0.031 0.000 1.425 85 G CA -0.544 44.540 45.100 -0.027 0.000 0.787 85 G HN 0.622 nan 8.290 nan 0.000 0.484 86 N N 1.208 119.893 118.700 -0.024 0.000 2.576 86 N HA 0.485 5.227 4.740 0.003 0.000 0.269 86 N C -2.118 173.379 175.510 -0.022 0.000 1.058 86 N CA -1.063 51.972 53.050 -0.024 0.000 0.860 86 N CB 1.555 40.031 38.487 -0.018 0.000 1.249 86 N HN 0.496 nan 8.380 nan 0.000 0.525 87 P HA 0.471 nan 4.420 nan 0.000 0.274 87 P C -2.792 174.482 177.300 -0.043 0.000 1.246 87 P CA -1.073 62.007 63.100 -0.034 0.000 0.795 87 P CB -0.123 31.557 31.700 -0.034 0.000 1.006 88 P HA 0.100 nan 4.420 nan 0.000 0.269 88 P C -0.068 177.187 177.300 -0.075 0.000 1.209 88 P CA 0.212 63.269 63.100 -0.071 0.000 0.776 88 P CB 0.263 31.911 31.700 -0.087 0.000 0.876 89 T N -0.479 114.025 114.554 -0.084 0.000 2.940 89 T HA 0.636 4.989 4.350 0.003 0.000 0.288 89 T C -2.814 171.824 174.700 -0.104 0.000 1.045 89 T CA -2.893 59.161 62.100 -0.078 0.000 1.018 89 T CB 0.996 69.831 68.868 -0.055 0.000 1.151 89 T HN 0.025 nan 8.240 nan 0.000 0.529 90 P HA 0.419 nan 4.420 nan 0.000 0.271 90 P C -0.755 176.474 177.300 -0.117 0.000 1.216 90 P CA -0.292 62.744 63.100 -0.107 0.000 0.776 90 P CB 0.251 31.903 31.700 -0.079 0.000 0.881 91 A N 5.084 127.803 122.820 -0.168 0.000 2.340 91 A HA 0.558 4.880 4.320 0.003 0.000 0.268 91 A C -1.939 175.621 177.584 -0.039 0.000 1.100 91 A CA -1.209 50.713 52.037 -0.191 0.000 0.803 91 A CB -0.923 17.786 19.000 -0.485 0.000 1.043 91 A HN 0.430 nan 8.150 nan 0.000 0.488 92 P HA 0.117 nan 4.420 nan 0.000 0.272 92 P C -0.800 176.489 177.300 -0.019 0.000 1.230 92 P CA -0.302 62.834 63.100 0.060 0.000 0.788 92 P CB 0.402 32.190 31.700 0.147 0.000 0.949 93 D N 0.781 121.129 120.400 -0.087 0.000 2.342 93 D HA 0.193 4.835 4.640 0.003 0.000 0.260 93 D C 0.530 176.575 176.300 -0.426 0.000 1.278 93 D CA -0.098 53.818 54.000 -0.139 0.000 0.910 93 D CB 0.040 40.777 40.800 -0.106 0.000 1.079 93 D HN 0.310 nan 8.370 nan 0.000 0.496 94 A N 3.263 125.789 122.820 -0.490 0.000 2.423 94 A HA 0.190 4.512 4.320 0.003 0.000 0.246 94 A C 0.862 178.095 177.584 -0.584 0.000 1.278 94 A CA -0.238 51.111 52.037 -1.147 0.000 0.903 94 A CB -0.333 18.061 19.000 -1.009 0.000 0.997 94 A HN 0.519 nan 8.150 nan 0.000 0.510 95 S N -0.065 115.340 115.700 -0.492 0.000 2.572 95 S HA 0.590 5.062 4.470 0.003 0.000 0.279 95 S C -0.250 174.165 174.600 -0.308 0.000 1.341 95 S CA -0.089 57.697 58.200 -0.690 0.000 1.043 95 S CB 0.560 63.417 63.200 -0.571 0.000 0.887 95 S HN 0.265 nan 8.310 nan 0.000 0.516 96 I N 2.312 122.736 120.570 -0.244 0.000 2.465 96 I HA 0.390 4.562 4.170 0.003 0.000 0.291 96 I C -2.590 173.492 176.117 -0.058 0.000 1.014 96 I CA -2.869 58.386 61.300 -0.074 0.000 1.093 96 I CB 2.311 40.302 38.000 -0.014 0.000 1.267 96 I HN 0.429 nan 8.210 nan 0.000 0.431 97 P HA 0.113 nan 4.420 nan 0.000 0.267 97 P C 0.046 177.314 177.300 -0.053 0.000 1.205 97 P CA -0.026 63.050 63.100 -0.041 0.000 0.765 97 P CB 0.630 32.313 31.700 -0.028 0.000 0.828 98 G N 4.204 112.954 108.800 -0.083 0.000 2.535 98 G HA2 0.493 4.455 3.960 0.003 0.000 0.303 98 G HA3 0.493 4.455 3.960 0.003 0.000 0.303 98 G C -2.512 172.343 174.900 -0.076 0.000 1.237 98 G CA -1.503 43.552 45.100 -0.075 0.000 0.986 98 G HN 0.324 nan 8.290 nan 0.000 0.494 99 P HA 0.335 nan 4.420 nan 0.000 0.271 99 P C -0.074 177.196 177.300 -0.050 0.000 1.216 99 P CA -0.055 63.012 63.100 -0.055 0.000 0.776 99 P CB 1.167 32.834 31.700 -0.054 0.000 0.881 100 A N 5.333 128.133 122.820 -0.034 0.000 2.296 100 A HA 0.484 4.806 4.320 0.003 0.000 0.264 100 A C -2.182 175.400 177.584 -0.005 0.000 1.097 100 A CA -1.651 50.375 52.037 -0.019 0.000 0.811 100 A CB -1.298 17.693 19.000 -0.015 0.000 1.072 100 A HN 0.398 nan 8.150 nan 0.000 0.495 101 P HA 0.252 nan 4.420 nan 0.000 0.263 101 P C 0.861 178.169 177.300 0.013 0.000 1.195 101 P CA 1.952 65.066 63.100 0.023 0.000 0.762 101 P CB 0.524 32.243 31.700 0.032 0.000 0.799 102 G N 2.380 111.187 108.800 0.011 0.000 2.176 102 G HA2 -0.232 3.730 3.960 0.003 0.000 0.253 102 G HA3 -0.232 3.730 3.960 0.003 0.000 0.253 102 G C 0.242 175.140 174.900 -0.002 0.000 0.979 102 G CA -0.349 44.754 45.100 0.006 0.000 0.641 102 G HN 0.557 nan 8.290 nan 0.000 0.530 103 R N 0.041 120.536 120.500 -0.007 0.000 2.902 103 R HA 0.738 5.080 4.340 0.003 0.000 0.258 103 R C -0.005 176.282 176.300 -0.021 0.000 1.071 103 R CA 0.034 56.126 56.100 -0.013 0.000 1.024 103 R CB 1.784 32.076 30.300 -0.013 0.000 1.184 103 R HN 0.524 nan 8.270 nan 0.000 0.492 104 S N -0.650 115.037 115.700 -0.022 0.000 2.600 104 S HA 0.608 5.080 4.470 0.003 0.000 0.300 104 S C -0.272 174.311 174.600 -0.028 0.000 1.087 104 S CA -0.629 57.553 58.200 -0.029 0.000 0.965 104 S CB 2.038 65.222 63.200 -0.027 0.000 1.089 104 S HN 0.658 nan 8.310 nan 0.000 0.496 105 T N -1.037 113.497 114.554 -0.033 0.000 2.916 105 T HA 0.745 5.097 4.350 0.003 0.000 0.292 105 T C -0.637 174.045 174.700 -0.029 0.000 1.055 105 T CA -0.689 61.394 62.100 -0.029 0.000 1.009 105 T CB 1.456 70.306 68.868 -0.030 0.000 1.118 105 T HN 0.626 nan 8.240 nan 0.000 0.497 106 T N 2.324 116.863 114.554 -0.024 0.000 2.829 106 T HA 0.669 5.021 4.350 0.003 0.000 0.280 106 T C -0.064 174.621 174.700 -0.024 0.000 0.999 106 T CA -0.735 61.350 62.100 -0.026 0.000 0.983 106 T CB 0.589 69.443 68.868 -0.024 0.000 0.968 106 T HN 0.840 nan 8.240 nan 0.000 0.446 107 I N -0.252 120.300 120.570 -0.030 0.000 2.846 107 I HA 0.667 4.839 4.170 0.003 0.000 0.307 107 I C -0.748 175.346 176.117 -0.039 0.000 1.053 107 I CA -1.236 60.047 61.300 -0.028 0.000 1.050 107 I CB 1.816 39.804 38.000 -0.020 0.000 1.239 107 I HN 0.215 nan 8.210 nan 0.000 0.439 108 Q N 4.130 123.907 119.800 -0.040 0.000 2.278 108 Q HA 0.486 4.828 4.340 0.003 0.000 0.257 108 Q C -0.756 175.207 176.000 -0.063 0.000 0.928 108 Q CA -0.655 55.121 55.803 -0.045 0.000 0.932 108 Q CB 2.311 31.027 28.738 -0.038 0.000 1.221 108 Q HN 0.499 nan 8.270 nan 0.000 0.434 109 I N 5.943 126.477 120.570 -0.060 0.000 2.315 109 I HA 0.308 4.480 4.170 0.003 0.000 0.291 109 I C -1.941 174.179 176.117 0.005 0.000 1.006 109 I CA -2.404 58.864 61.300 -0.053 0.000 1.265 109 I CB 0.850 38.804 38.000 -0.077 0.000 1.387 109 I HN 0.264 nan 8.210 nan 0.000 0.475 110 P HA 0.252 nan 4.420 nan 0.000 0.284 110 P C -0.801 176.601 177.300 0.169 0.000 1.292 110 P CA -0.879 62.241 63.100 0.033 0.000 0.800 110 P CB 0.994 32.670 31.700 -0.041 0.000 1.188 111 K N 0.402 120.889 120.400 0.145 0.000 2.402 111 K HA 0.330 4.652 4.320 0.003 0.000 0.285 111 K C -0.567 176.181 176.600 0.248 0.000 1.054 111 K CA 0.660 57.055 56.287 0.179 0.000 1.001 111 K CB -0.431 32.128 32.500 0.100 0.000 0.946 111 K HN 0.399 nan 8.250 nan 0.000 0.473 112 F N 0.551 120.512 119.950 0.017 0.000 2.708 112 F HA 0.145 4.677 4.527 0.008 0.000 0.309 112 F C -1.185 174.514 175.800 -0.168 0.000 1.120 112 F CA -0.630 57.337 58.000 -0.056 0.000 0.978 112 F CB 1.929 40.969 39.000 0.065 0.000 1.283 112 F HN 0.320 nan 8.300 nan 0.000 0.439 113 S N 2.496 117.932 115.700 -0.440 0.000 2.561 113 S HA 0.912 5.384 4.470 0.003 0.000 0.303 113 S C -0.334 173.968 174.600 -0.496 0.000 1.110 113 S CA 0.474 58.421 58.200 -0.421 0.000 1.034 113 S CB 1.136 64.170 63.200 -0.276 0.000 1.010 113 S HN 1.451 nan 8.310 nan 0.000 0.482 114 G N 4.019 112.535 108.800 -0.472 0.000 2.498 114 G HA2 0.401 4.363 3.960 0.003 0.000 0.181 114 G HA3 0.401 4.363 3.960 0.003 0.000 0.181 114 G C -1.837 173.041 174.900 -0.035 0.000 1.169 114 G CA -0.755 44.226 45.100 -0.199 0.000 0.992 114 G HN 0.709 nan 8.290 nan 0.000 0.490 115 R N -0.497 120.134 120.500 0.217 0.000 2.651 115 R HA 0.550 4.892 4.340 0.003 0.000 0.278 115 R C -1.192 175.376 176.300 0.447 0.000 1.010 115 R CA -0.880 55.383 56.100 0.271 0.000 0.896 115 R CB 2.262 32.486 30.300 -0.127 0.000 1.211 115 R HN 0.322 nan 8.270 nan 0.000 0.456 116 I N 3.636 124.454 120.570 0.413 0.000 2.307 116 I HA 0.245 4.417 4.170 0.003 0.000 0.289 116 I C -0.384 175.942 176.117 0.348 0.000 1.021 116 I CA -0.511 61.010 61.300 0.368 0.000 1.224 116 I CB 0.314 38.449 38.000 0.226 0.000 1.376 116 I HN 0.498 nan 8.210 nan 0.000 0.470 117 Y N 6.768 127.337 120.300 0.448 0.000 2.352 117 Y HA 0.507 5.058 4.550 0.003 0.000 0.326 117 Y C 0.169 176.384 175.900 0.526 0.000 1.166 117 Y CA -0.542 57.843 58.100 0.475 0.000 1.182 117 Y CB 1.490 40.228 38.460 0.463 0.000 1.216 117 Y HN 0.456 nan 8.280 nan 0.000 0.474 118 F N -0.287 119.964 119.950 0.501 0.000 2.569 118 F HA 0.815 5.344 4.527 0.003 0.000 0.312 118 F C -0.863 175.165 175.800 0.380 0.000 1.109 118 F CA -1.093 57.106 58.000 0.330 0.000 0.919 118 F CB 1.493 40.550 39.000 0.095 0.000 1.211 118 F HN 0.312 nan 8.300 nan 0.000 0.446 119 S N 1.592 117.546 115.700 0.423 0.000 2.568 119 S HA 0.655 5.127 4.470 0.003 0.000 0.293 119 S C -1.769 172.974 174.600 0.239 0.000 1.089 119 S CA -0.779 57.651 58.200 0.382 0.000 0.945 119 S CB 1.364 64.802 63.200 0.398 0.000 1.077 119 S HN 0.638 nan 8.310 nan 0.000 0.485 120 Y N 1.555 122.051 120.300 0.326 0.000 2.353 120 Y HA 0.572 5.124 4.550 0.003 0.000 0.340 120 Y C 1.572 177.584 175.900 0.186 0.000 0.972 120 Y CA 0.908 59.142 58.100 0.224 0.000 1.157 120 Y CB 1.221 39.792 38.460 0.185 0.000 1.157 120 Y HN 1.251 nan 8.280 nan 0.000 0.495 121 G N 3.250 112.202 108.800 0.254 0.000 5.155 121 G HA2 -0.305 3.657 3.960 0.003 0.000 0.239 121 G HA3 -0.305 3.657 3.960 0.003 0.000 0.239 121 G C 0.395 175.487 174.900 0.320 0.000 1.409 121 G CA -0.154 45.079 45.100 0.222 0.000 0.927 121 G HN 0.534 nan 8.290 nan 0.000 0.710 122 R N 1.576 122.235 120.500 0.264 0.000 2.459 122 R HA 0.470 4.812 4.340 0.003 0.000 0.281 122 R C 0.321 176.692 176.300 0.118 0.000 1.050 122 R CA -0.639 55.557 56.100 0.160 0.000 1.055 122 R CB 0.740 31.091 30.300 0.085 0.000 1.045 122 R HN 0.294 nan 8.270 nan 0.000 0.495 123 K N 2.925 123.239 120.400 -0.143 0.000 2.258 123 K HA 0.121 4.443 4.320 0.003 0.000 0.264 123 K C 0.421 176.924 176.600 -0.161 0.000 1.007 123 K CA 0.085 56.234 56.287 -0.231 0.000 0.941 123 K CB 0.604 32.941 32.500 -0.273 0.000 0.966 123 K HN 0.435 nan 8.250 nan 0.000 0.480 124 M N 1.153 120.616 119.600 -0.228 0.000 2.247 124 M HA 0.131 4.613 4.480 0.003 0.000 0.326 124 M C 0.306 176.221 176.300 -0.641 0.000 1.134 124 M CA 0.020 54.941 55.300 -0.631 0.000 1.136 124 M CB 0.643 32.532 32.600 -1.185 0.000 1.454 124 M HN 0.455 nan 8.290 nan 0.000 0.467 125 E N 1.396 121.155 120.200 -0.735 0.000 2.113 125 E HA 0.416 4.768 4.350 0.003 0.000 0.273 125 E C -1.753 174.387 176.600 -0.767 0.000 0.924 125 E CA -0.300 55.770 56.400 -0.549 0.000 0.764 125 E CB 0.862 30.348 29.700 -0.357 0.000 1.104 125 E HN 0.330 nan 8.360 nan 0.000 0.406 126 F N 2.348 122.060 119.950 -0.397 0.000 2.507 126 F HA 0.557 5.087 4.527 0.004 0.000 0.327 126 F C 0.583 176.151 175.800 -0.385 0.000 1.068 126 F CA -0.697 57.040 58.000 -0.440 0.000 0.965 126 F CB 1.584 40.266 39.000 -0.530 0.000 1.192 126 F HN 0.253 nan 8.300 nan 0.000 0.476 127 R N 1.630 122.028 120.500 -0.170 0.000 2.888 127 R HA 0.751 5.093 4.340 0.003 0.000 0.266 127 R C -1.709 174.424 176.300 -0.279 0.000 1.020 127 R CA -1.160 54.812 56.100 -0.213 0.000 0.963 127 R CB 2.416 32.618 30.300 -0.162 0.000 1.197 127 R HN 0.534 nan 8.270 nan 0.000 0.481 128 L N 0.808 121.879 121.223 -0.253 0.000 2.349 128 L HA 0.397 4.739 4.340 0.003 0.000 0.278 128 L C 0.289 177.072 176.870 -0.145 0.000 0.996 128 L CA -0.524 54.161 54.840 -0.259 0.000 0.825 128 L CB 1.933 43.830 42.059 -0.270 0.000 1.243 128 L HN 0.604 nan 8.230 nan 0.000 0.412 129 T N 0.089 114.571 114.554 -0.120 0.000 2.880 129 T HA 0.179 4.531 4.350 0.003 0.000 0.279 129 T C 1.339 176.011 174.700 -0.046 0.000 0.990 129 T CA -0.157 61.901 62.100 -0.071 0.000 0.938 129 T CB 1.413 70.245 68.868 -0.060 0.000 1.206 129 T HN 0.691 nan 8.240 nan 0.000 0.573 130 T N 1.187 115.725 114.554 -0.027 0.000 2.699 130 T HA -0.032 4.320 4.350 0.003 0.000 0.268 130 T C 1.739 176.439 174.700 0.000 0.000 1.036 130 T CA 1.672 63.766 62.100 -0.010 0.000 1.147 130 T CB -0.699 68.165 68.868 -0.006 0.000 0.862 130 T HN 0.742 nan 8.240 nan 0.000 0.446 131 G N -0.177 108.621 108.800 -0.004 0.000 3.042 131 G HA2 0.495 4.457 3.960 0.003 0.000 0.212 131 G HA3 0.495 4.457 3.960 0.003 0.000 0.212 131 G C 0.636 175.547 174.900 0.018 0.000 1.166 131 G CA 0.360 45.466 45.100 0.009 0.000 0.767 131 G HN 0.864 nan 8.290 nan 0.000 0.546 132 G N -0.548 108.251 108.800 -0.002 0.000 2.236 132 G HA2 0.149 4.111 3.960 0.003 0.000 0.231 132 G HA3 0.149 4.111 3.960 0.003 0.000 0.231 132 G C -1.072 173.758 174.900 -0.117 0.000 1.334 132 G CA -0.400 44.700 45.100 0.000 0.000 1.137 132 G HN 0.699 nan 8.290 nan 0.000 0.482 133 L N 1.044 122.187 121.223 -0.132 0.000 2.455 133 L HA 0.592 4.934 4.340 0.003 0.000 0.272 133 L C 0.645 177.425 176.870 -0.150 0.000 1.174 133 L CA -0.168 54.512 54.840 -0.266 0.000 0.869 133 L CB 1.095 43.058 42.059 -0.159 0.000 1.130 133 L HN 0.598 nan 8.230 nan 0.000 0.474 134 V N 5.740 125.557 119.914 -0.162 0.000 2.461 134 V HA 0.230 4.352 4.120 0.003 0.000 0.275 134 V C 0.274 176.331 176.094 -0.062 0.000 1.047 134 V CA -0.791 61.451 62.300 -0.097 0.000 0.955 134 V CB 1.022 32.783 31.823 -0.104 0.000 0.988 134 V HN 0.733 nan 8.190 nan 0.000 0.471 135 Q N 5.001 124.770 119.800 -0.050 0.000 2.352 135 Q HA 0.293 4.635 4.340 0.003 0.000 0.260 135 Q C -2.209 173.756 176.000 -0.059 0.000 0.976 135 Q CA -1.652 54.123 55.803 -0.046 0.000 0.881 135 Q CB 0.315 29.014 28.738 -0.065 0.000 1.235 135 Q HN 0.488 nan 8.270 nan 0.000 0.419 136 P HA 0.117 nan 4.420 nan 0.000 0.269 136 P C -1.123 176.161 177.300 -0.026 0.000 1.215 136 P CA -0.034 63.013 63.100 -0.088 0.000 0.780 136 P CB 0.557 32.204 31.700 -0.088 0.000 0.898 137 A N 1.950 124.748 122.820 -0.037 0.000 3.216 137 A HA 0.341 4.663 4.320 0.003 0.000 0.321 137 A C 0.583 178.134 177.584 -0.055 0.000 1.042 137 A CA -0.462 51.533 52.037 -0.071 0.000 0.838 137 A CB -0.182 18.773 19.000 -0.075 0.000 1.136 137 A HN 0.397 nan 8.150 nan 0.000 0.483 138 V N -0.027 119.889 119.914 0.004 0.000 3.510 138 V HA -0.111 4.011 4.120 0.003 0.000 0.270 138 V C 1.846 177.932 176.094 -0.013 0.000 1.201 138 V CA 1.523 63.848 62.300 0.041 0.000 1.166 138 V CB -0.585 31.334 31.823 0.161 0.000 0.825 138 V HN 0.833 nan 8.190 nan 0.000 0.484 139 Q N 0.984 120.723 119.800 -0.101 0.000 2.364 139 Q HA -0.065 4.277 4.340 0.003 0.000 0.207 139 Q C 0.026 176.016 176.000 -0.016 0.000 0.970 139 Q CA 0.944 56.710 55.803 -0.062 0.000 0.888 139 Q CB -0.606 28.070 28.738 -0.103 0.000 0.951 139 Q HN 0.688 nan 8.270 nan 0.000 0.469 140 N N 2.927 121.612 118.700 -0.025 0.000 2.422 140 N HA 0.157 4.899 4.740 0.003 0.000 0.264 140 N C -2.043 173.465 175.510 -0.005 0.000 1.063 140 N CA -1.736 51.308 53.050 -0.010 0.000 0.959 140 N CB 1.478 39.953 38.487 -0.019 0.000 1.087 140 N HN -0.014 nan 8.380 nan 0.000 0.483 141 P HA -0.112 nan 4.420 nan 0.000 0.218 141 P C 1.023 178.320 177.300 -0.006 0.000 1.146 141 P CA 1.475 64.576 63.100 0.002 0.000 0.813 141 P CB 0.183 31.884 31.700 0.003 0.000 0.778 142 T N -5.537 109.009 114.554 -0.014 0.000 3.107 142 T HA 0.039 4.391 4.350 0.003 0.000 0.249 142 T C 0.610 175.288 174.700 -0.038 0.000 1.096 142 T CA -0.380 61.705 62.100 -0.024 0.000 1.012 142 T CB -0.658 68.195 68.868 -0.025 0.000 0.977 142 T HN 0.030 nan 8.240 nan 0.000 0.527 143 D N 3.236 123.615 120.400 -0.036 0.000 2.488 143 D HA 0.021 4.663 4.640 0.003 0.000 0.238 143 D C -1.108 175.147 176.300 -0.075 0.000 1.138 143 D CA -1.284 52.681 54.000 -0.058 0.000 0.873 143 D CB 1.660 42.434 40.800 -0.043 0.000 1.183 143 D HN 0.094 nan 8.370 nan 0.000 0.458 144 P HA -0.075 nan 4.420 nan 0.000 0.226 144 P C 0.365 177.569 177.300 -0.160 0.000 1.153 144 P CA 0.724 63.740 63.100 -0.140 0.000 0.777 144 P CB 0.373 31.964 31.700 -0.182 0.000 0.794 145 N N -0.282 118.310 118.700 -0.181 0.000 2.230 145 N HA 0.025 4.767 4.740 0.003 0.000 0.202 145 N C 1.660 177.202 175.510 0.054 0.000 1.119 145 N CA -0.061 52.888 53.050 -0.169 0.000 0.851 145 N CB -0.103 38.122 38.487 -0.436 0.000 0.990 145 N HN 0.033 nan 8.380 nan 0.000 0.497 146 R N 1.754 122.278 120.500 0.040 0.000 2.103 146 R HA -0.100 4.242 4.340 0.003 0.000 0.242 146 R C 0.488 176.851 176.300 0.106 0.000 1.142 146 R CA 1.711 57.862 56.100 0.085 0.000 0.960 146 R CB -0.131 30.190 30.300 0.036 0.000 0.858 146 R HN 0.029 nan 8.270 nan 0.000 0.439 147 D N -0.492 119.953 120.400 0.074 0.000 2.340 147 D HA 0.128 4.770 4.640 0.003 0.000 0.217 147 D C -0.024 176.341 176.300 0.108 0.000 1.081 147 D CA 0.167 54.212 54.000 0.074 0.000 0.842 147 D CB 0.249 41.072 40.800 0.039 0.000 0.934 147 D HN 0.283 nan 8.370 nan 0.000 0.511 148 I N 1.347 122.017 120.570 0.167 0.000 2.396 148 I HA 0.089 4.261 4.170 0.003 0.000 0.292 148 I C -0.018 176.317 176.117 0.363 0.000 0.999 148 I CA -0.978 60.460 61.300 0.231 0.000 1.310 148 I CB 1.620 39.722 38.000 0.169 0.000 1.404 148 I HN -0.230 nan 8.210 nan 0.000 0.496 149 L N 9.198 130.607 121.223 0.311 0.000 2.342 149 L HA 0.394 4.736 4.340 0.003 0.000 0.285 149 L C -0.697 176.458 176.870 0.475 0.000 1.095 149 L CA 0.361 55.389 54.840 0.314 0.000 0.843 149 L CB -0.608 41.594 42.059 0.239 0.000 1.201 149 L HN 0.460 nan 8.230 nan 0.000 0.445 150 F N 3.297 123.364 119.950 0.195 0.000 2.711 150 F HA 0.718 5.247 4.527 0.002 0.000 0.313 150 F C -0.918 174.821 175.800 -0.101 0.000 1.141 150 F CA -0.946 57.094 58.000 0.067 0.000 0.941 150 F CB 1.421 40.489 39.000 0.114 0.000 1.349 150 F HN 0.352 nan 8.300 nan 0.000 0.464 151 N N -0.379 118.071 118.700 -0.416 0.000 3.039 151 N HA 0.575 5.317 4.740 0.003 0.000 0.257 151 N C -2.334 173.067 175.510 -0.182 0.000 1.497 151 N CA -0.437 52.344 53.050 -0.447 0.000 0.861 151 N CB 2.594 40.774 38.487 -0.511 0.000 1.479 151 N HN 0.948 nan 8.380 nan 0.000 0.547 152 W N -0.279 120.875 121.300 -0.243 0.000 3.118 152 W HA 0.712 5.374 4.660 0.003 0.000 0.328 152 W C -1.100 175.283 176.519 -0.226 0.000 1.239 152 W CA -0.842 56.319 57.345 -0.308 0.000 1.176 152 W CB 0.502 29.570 29.460 -0.653 0.000 1.433 152 W HN 0.359 nan 8.180 nan 0.000 0.562 153 S N 0.746 116.457 115.700 0.017 0.000 2.501 153 S HA 0.526 4.998 4.470 0.003 0.000 0.301 153 S C -0.887 173.956 174.600 0.405 0.000 1.096 153 S CA -0.538 57.762 58.200 0.167 0.000 1.063 153 S CB 0.969 64.231 63.200 0.104 0.000 1.042 153 S HN 0.543 nan 8.310 nan 0.000 0.494 154 E N 2.522 122.967 120.200 0.409 0.000 2.175 154 E HA 0.480 4.832 4.350 0.003 0.000 0.278 154 E C -1.204 175.638 176.600 0.403 0.000 0.969 154 E CA -0.614 56.005 56.400 0.366 0.000 0.796 154 E CB 1.327 31.191 29.700 0.272 0.000 1.104 154 E HN 0.666 nan 8.360 nan 0.000 0.395 155 Y N -1.231 119.202 120.300 0.222 0.000 2.588 155 Y HA 0.668 5.222 4.550 0.007 0.000 0.343 155 Y C -1.080 174.962 175.900 0.237 0.000 1.065 155 Y CA -0.940 57.311 58.100 0.251 0.000 1.038 155 Y CB 1.764 40.374 38.460 0.249 0.000 1.297 155 Y HN 0.225 nan 8.280 nan 0.000 0.467 156 T N 4.108 118.852 114.554 0.317 0.000 2.881 156 T HA 0.511 4.863 4.350 0.003 0.000 0.290 156 T C -1.910 173.088 174.700 0.497 0.000 1.000 156 T CA -0.458 61.763 62.100 0.202 0.000 0.978 156 T CB 1.467 70.395 68.868 0.100 0.000 0.997 156 T HN 0.742 nan 8.240 nan 0.000 0.443 157 L N 5.090 126.560 121.223 0.412 0.000 2.325 157 L HA 0.741 5.083 4.340 0.003 0.000 0.281 157 L C -0.569 176.475 176.870 0.291 0.000 1.004 157 L CA -0.201 54.877 54.840 0.396 0.000 0.823 157 L CB 0.903 43.190 42.059 0.380 0.000 1.236 157 L HN 0.829 nan 8.230 nan 0.000 0.415 158 N N 1.052 119.934 118.700 0.304 0.000 3.387 158 N HA 0.351 5.093 4.740 0.003 0.000 0.322 158 N C -0.059 175.565 175.510 0.189 0.000 1.588 158 N CA -0.593 52.586 53.050 0.215 0.000 0.778 158 N CB 0.223 38.825 38.487 0.191 0.000 1.883 158 N HN 0.309 nan 8.380 nan 0.000 0.628 159 D N -0.704 119.784 120.400 0.146 0.000 2.309 159 D HA 0.005 4.647 4.640 0.003 0.000 0.212 159 D C 0.351 176.732 176.300 0.136 0.000 0.968 159 D CA 1.095 55.163 54.000 0.114 0.000 0.882 159 D CB -0.177 40.673 40.800 0.083 0.000 0.918 159 D HN 0.473 nan 8.370 nan 0.000 0.503 160 S N -0.656 115.176 115.700 0.220 0.000 2.557 160 S HA 0.461 4.933 4.470 0.003 0.000 0.223 160 S C 0.943 175.650 174.600 0.179 0.000 0.969 160 S CA 0.202 58.551 58.200 0.248 0.000 0.927 160 S CB 1.107 64.542 63.200 0.391 0.000 0.806 160 S HN 0.485 nan 8.310 nan 0.000 0.489 161 G N 1.157 110.042 108.800 0.142 0.000 2.337 161 G HA2 0.022 3.984 3.960 0.003 0.000 0.197 161 G HA3 0.022 3.984 3.960 0.003 0.000 0.197 161 G C -1.721 173.194 174.900 0.026 0.000 1.238 161 G CA -0.658 44.415 45.100 -0.044 0.000 1.119 161 G HN 0.352 nan 8.290 nan 0.000 0.514 162 L N 0.044 121.170 121.223 -0.162 0.000 2.365 162 L HA 0.895 5.237 4.340 0.003 0.000 0.273 162 L C -0.929 175.971 176.870 0.050 0.000 1.000 162 L CA -0.945 53.952 54.840 0.094 0.000 0.819 162 L CB 1.444 43.542 42.059 0.064 0.000 1.284 162 L HN 0.685 nan 8.230 nan 0.000 0.418 163 W N 7.005 128.494 121.300 0.314 0.000 2.656 163 W HA 0.598 5.265 4.660 0.012 0.000 0.327 163 W C -0.895 175.796 176.519 0.288 0.000 1.041 163 W CA -0.729 56.797 57.345 0.302 0.000 1.229 163 W CB 2.131 31.728 29.460 0.229 0.000 1.397 163 W HN 0.423 nan 8.180 nan 0.000 0.479 164 I N 4.755 125.592 120.570 0.446 0.000 2.656 164 I HA 0.314 4.486 4.170 0.003 0.000 0.292 164 I C -1.089 175.236 176.117 0.346 0.000 1.144 164 I CA -0.497 61.035 61.300 0.386 0.000 1.038 164 I CB 1.900 40.071 38.000 0.284 0.000 1.244 164 I HN 0.465 nan 8.210 nan 0.000 0.420 165 N N 4.097 123.012 118.700 0.358 0.000 2.469 165 N HA 0.480 5.222 4.740 0.003 0.000 0.286 165 N C -1.559 174.172 175.510 0.369 0.000 1.275 165 N CA -0.625 52.635 53.050 0.350 0.000 0.790 165 N CB 1.991 40.710 38.487 0.387 0.000 1.446 165 N HN 0.360 nan 8.380 nan 0.000 0.501 166 S N -0.528 115.343 115.700 0.285 0.000 2.456 166 S HA 0.548 5.020 4.470 0.003 0.000 0.316 166 S C -1.010 173.684 174.600 0.156 0.000 1.089 166 S CA -0.492 57.792 58.200 0.141 0.000 1.101 166 S CB 0.007 63.134 63.200 -0.122 0.000 0.995 166 S HN 0.718 nan 8.310 nan 0.000 0.468 167 T N 3.380 118.000 114.554 0.111 0.000 2.876 167 T HA 0.521 4.873 4.350 0.003 0.000 0.289 167 T C -0.580 174.106 174.700 -0.025 0.000 1.014 167 T CA -0.485 61.657 62.100 0.070 0.000 0.986 167 T CB 1.539 70.404 68.868 -0.006 0.000 1.021 167 T HN 0.639 nan 8.240 nan 0.000 0.458 168 Q N 3.031 122.878 119.800 0.078 0.000 2.110 168 Q HA 0.327 4.669 4.340 0.003 0.000 0.232 168 Q C 1.448 177.612 176.000 0.274 0.000 0.810 168 Q CA -0.156 55.731 55.803 0.139 0.000 1.083 168 Q CB 0.573 29.402 28.738 0.152 0.000 1.193 168 Q HN 0.522 nan 8.270 nan 0.000 0.471 169 V N 0.329 120.352 119.914 0.182 0.000 2.407 169 V HA -0.221 3.901 4.120 0.003 0.000 0.248 169 V C 0.919 177.156 176.094 0.239 0.000 1.055 169 V CA 2.110 64.532 62.300 0.203 0.000 1.049 169 V CB -0.014 31.860 31.823 0.085 0.000 0.662 169 V HN 0.368 nan 8.190 nan 0.000 0.455 170 D N -0.933 119.624 120.400 0.261 0.000 2.324 170 D HA 0.243 4.885 4.640 0.003 0.000 0.212 170 D C 0.731 177.180 176.300 0.248 0.000 0.984 170 D CA 0.686 54.901 54.000 0.359 0.000 0.885 170 D CB 0.464 41.517 40.800 0.420 0.000 0.996 170 D HN 0.559 nan 8.370 nan 0.000 0.505 171 M N -2.333 117.377 119.600 0.183 0.000 2.833 171 M HA 0.424 4.906 4.480 0.003 0.000 0.270 171 M C -1.872 174.581 176.300 0.255 0.000 1.209 171 M CA -1.013 54.409 55.300 0.202 0.000 0.826 171 M CB 2.432 35.078 32.600 0.076 0.000 1.657 171 M HN -0.194 nan 8.290 nan 0.000 0.492 172 F N 1.268 121.286 119.950 0.114 0.000 2.403 172 F HA 0.816 5.345 4.527 0.003 0.000 0.355 172 F C -0.624 175.205 175.800 0.049 0.000 1.119 172 F CA 0.217 58.199 58.000 -0.031 0.000 1.007 172 F CB 1.602 40.455 39.000 -0.244 0.000 1.194 172 F HN 0.870 nan 8.300 nan 0.000 0.443 173 S N 3.369 118.906 115.700 -0.272 0.000 3.070 173 S HA 0.761 5.233 4.470 0.003 0.000 0.320 173 S C -0.961 173.610 174.600 -0.047 0.000 1.215 173 S CA -0.263 57.939 58.200 0.003 0.000 0.956 173 S CB 0.619 63.789 63.200 -0.050 0.000 1.337 173 S HN 0.996 nan 8.310 nan 0.000 0.639 174 A N 3.165 125.996 122.820 0.019 0.000 2.592 174 A HA 0.292 4.614 4.320 0.003 0.000 0.250 174 A C -2.421 175.109 177.584 -0.089 0.000 1.017 174 A CA 0.117 52.082 52.037 -0.120 0.000 0.794 174 A CB -0.877 18.349 19.000 0.376 0.000 0.917 174 A HN 0.443 nan 8.150 nan 0.000 0.515 175 P HA 0.510 nan 4.420 nan 0.000 0.276 175 P C -0.964 176.351 177.300 0.025 0.000 1.244 175 P CA 0.205 63.125 63.100 -0.299 0.000 0.801 175 P CB 0.649 32.061 31.700 -0.480 0.000 1.006 176 Y N -3.076 117.182 120.300 -0.070 0.000 2.677 176 Y HA 0.666 5.218 4.550 0.003 0.000 0.334 176 Y C -1.450 174.431 175.900 -0.033 0.000 1.196 176 Y CA -0.982 57.086 58.100 -0.054 0.000 1.059 176 Y CB 0.400 38.867 38.460 0.012 0.000 1.315 176 Y HN 0.195 nan 8.280 nan 0.000 0.455 177 T N 2.619 117.243 114.554 0.116 0.000 2.861 177 T HA 0.650 5.002 4.350 0.003 0.000 0.287 177 T C -0.822 173.979 174.700 0.169 0.000 1.003 177 T CA -0.615 61.522 62.100 0.061 0.000 0.977 177 T CB 1.519 70.397 68.868 0.016 0.000 0.996 177 T HN 1.069 nan 8.240 nan 0.000 0.448 178 V N 0.096 120.108 119.914 0.164 0.000 2.815 178 V HA 1.098 5.220 4.120 0.003 0.000 0.314 178 V C 0.037 176.189 176.094 0.098 0.000 1.064 178 V CA -0.678 61.718 62.300 0.161 0.000 0.952 178 V CB 1.606 33.567 31.823 0.230 0.000 1.020 178 V HN 1.073 nan 8.190 nan 0.000 0.439 179 G N 0.192 109.035 108.800 0.071 0.000 2.690 179 G HA2 0.671 4.633 3.960 0.003 0.000 0.291 179 G HA3 0.671 4.633 3.960 0.003 0.000 0.291 179 G C -1.745 173.173 174.900 0.030 0.000 1.403 179 G CA -0.448 44.679 45.100 0.045 0.000 0.864 179 G HN 1.488 nan 8.290 nan 0.000 0.480 180 V N -0.016 119.905 119.914 0.012 0.000 2.709 180 V HA 0.807 4.929 4.120 0.003 0.000 0.308 180 V C -0.526 175.551 176.094 -0.027 0.000 1.062 180 V CA -1.136 61.156 62.300 -0.013 0.000 0.901 180 V CB 1.846 33.649 31.823 -0.034 0.000 1.003 180 V HN 0.851 nan 8.190 nan 0.000 0.425 181 R N 5.721 126.201 120.500 -0.033 0.000 2.207 181 R HA 0.534 4.876 4.340 0.003 0.000 0.334 181 R C 0.125 176.393 176.300 -0.053 0.000 1.013 181 R CA -0.479 55.599 56.100 -0.036 0.000 0.858 181 R CB 0.672 30.955 30.300 -0.029 0.000 1.094 181 R HN 0.781 nan 8.270 nan 0.000 0.457 182 R N 2.041 122.504 120.500 -0.060 0.000 2.649 182 R HA 0.127 4.469 4.340 0.003 0.000 0.270 182 R C 1.312 177.573 176.300 -0.065 0.000 1.105 182 R CA 0.191 56.242 56.100 -0.081 0.000 1.193 182 R CB 0.501 30.752 30.300 -0.083 0.000 1.120 182 R HN 0.892 nan 8.270 nan 0.000 0.561 183 G N 1.150 109.906 108.800 -0.073 0.000 2.469 183 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 183 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 183 G C 0.790 175.665 174.900 -0.041 0.000 1.136 183 G CA 1.317 46.384 45.100 -0.054 0.000 0.759 183 G HN 0.789 nan 8.290 nan 0.000 0.562 184 D N -0.833 119.542 120.400 -0.042 0.000 2.336 184 D HA 0.262 4.904 4.640 0.003 0.000 0.229 184 D C 1.713 177.997 176.300 -0.027 0.000 1.061 184 D CA 0.807 54.788 54.000 -0.031 0.000 0.875 184 D CB -0.416 40.367 40.800 -0.029 0.000 0.904 184 D HN 0.549 nan 8.370 nan 0.000 0.525 185 G N -0.043 108.739 108.800 -0.030 0.000 2.241 185 G HA2 -0.290 3.672 3.960 0.003 0.000 0.244 185 G HA3 -0.290 3.672 3.960 0.003 0.000 0.244 185 G C 0.596 175.481 174.900 -0.024 0.000 0.998 185 G CA 0.434 45.519 45.100 -0.025 0.000 0.621 185 G HN 0.800 nan 8.290 nan 0.000 0.519 186 T N 0.206 114.744 114.554 -0.026 0.000 2.860 186 T HA 0.551 4.903 4.350 0.003 0.000 0.299 186 T C 0.469 175.153 174.700 -0.025 0.000 1.045 186 T CA 0.861 62.947 62.100 -0.023 0.000 1.071 186 T CB 1.569 70.424 68.868 -0.022 0.000 0.985 186 T HN 1.335 nan 8.240 nan 0.000 0.537 187 T N 0.147 114.690 114.554 -0.018 0.000 2.885 187 T HA 0.699 5.051 4.350 0.003 0.000 0.285 187 T C -0.505 174.189 174.700 -0.010 0.000 1.019 187 T CA -1.102 60.988 62.100 -0.016 0.000 1.010 187 T CB 0.944 69.806 68.868 -0.010 0.000 1.022 187 T HN 0.642 nan 8.240 nan 0.000 0.466 188 L N 2.139 123.359 121.223 -0.006 0.000 2.381 188 L HA 0.784 5.126 4.340 0.003 0.000 0.268 188 L C -0.008 176.874 176.870 0.019 0.000 0.997 188 L CA -0.928 53.916 54.840 0.007 0.000 0.818 188 L CB 2.394 44.458 42.059 0.008 0.000 1.310 188 L HN 1.048 nan 8.230 nan 0.000 0.416 189 S N 0.340 116.055 115.700 0.026 0.000 2.651 189 S HA 0.876 5.348 4.470 0.003 0.000 0.279 189 S C -0.774 173.850 174.600 0.040 0.000 1.148 189 S CA -0.684 57.538 58.200 0.036 0.000 0.837 189 S CB 2.629 65.845 63.200 0.027 0.000 1.138 189 S HN 0.653 nan 8.310 nan 0.000 0.478 190 T N -1.482 113.099 114.554 0.045 0.000 2.786 190 T HA 0.626 4.978 4.350 0.003 0.000 0.316 190 T C 0.543 175.246 174.700 0.005 0.000 1.503 190 T CA 0.647 62.767 62.100 0.033 0.000 1.019 190 T CB 0.745 69.646 68.868 0.055 0.000 1.415 190 T HN 2.392 nan 8.240 nan 0.000 0.496 191 G N 1.668 110.446 108.800 -0.037 0.000 2.218 191 G HA2 -0.154 3.808 3.960 0.003 0.000 0.216 191 G HA3 -0.154 3.808 3.960 0.003 0.000 0.216 191 G C 0.031 174.849 174.900 -0.136 0.000 0.994 191 G CA 0.386 45.408 45.100 -0.130 0.000 0.637 191 G HN 0.805 nan 8.290 nan 0.000 0.505 192 K N 1.314 121.675 120.400 -0.066 0.000 2.383 192 K HA 0.552 4.874 4.320 0.003 0.000 0.286 192 K C 0.737 177.325 176.600 -0.020 0.000 1.051 192 K CA -0.486 55.774 56.287 -0.046 0.000 0.974 192 K CB 0.119 32.608 32.500 -0.018 0.000 0.968 192 K HN 0.263 nan 8.250 nan 0.000 0.475 193 L N 4.639 125.857 121.223 -0.009 0.000 2.417 193 L HA 0.235 4.577 4.340 0.003 0.000 0.268 193 L C 0.959 177.862 176.870 0.055 0.000 1.158 193 L CA -0.379 54.491 54.840 0.050 0.000 0.819 193 L CB 0.682 42.801 42.059 0.099 0.000 1.112 193 L HN 0.637 nan 8.230 nan 0.000 0.458 194 R N 1.994 122.539 120.500 0.075 0.000 2.827 194 R HA 0.119 4.461 4.340 0.003 0.000 0.269 194 R C -2.193 174.156 176.300 0.081 0.000 1.048 194 R CA -1.432 54.708 56.100 0.066 0.000 1.173 194 R CB -0.360 29.977 30.300 0.063 0.000 1.070 194 R HN 0.340 nan 8.270 nan 0.000 0.498 195 P HA -0.034 nan 4.420 nan 0.000 0.264 195 P C 0.410 177.767 177.300 0.095 0.000 1.193 195 P CA 0.879 64.021 63.100 0.070 0.000 0.763 195 P CB 0.498 32.229 31.700 0.051 0.000 0.810 196 G N 2.651 111.516 108.800 0.108 0.000 2.189 196 G HA2 -0.295 3.667 3.960 0.003 0.000 0.267 196 G HA3 -0.295 3.667 3.960 0.003 0.000 0.267 196 G C 1.234 176.225 174.900 0.151 0.000 0.975 196 G CA 0.372 45.547 45.100 0.125 0.000 0.644 196 G HN 0.751 nan 8.290 nan 0.000 0.537 197 G N -0.616 108.290 108.800 0.175 0.000 2.448 197 G HA2 0.018 3.980 3.960 0.003 0.000 0.218 197 G HA3 0.018 3.980 3.960 0.003 0.000 0.218 197 G C 1.302 176.279 174.900 0.128 0.000 1.135 197 G CA 1.618 46.828 45.100 0.184 0.000 0.784 197 G HN 0.596 nan 8.290 nan 0.000 0.543 198 Y N 1.958 122.328 120.300 0.116 0.000 2.109 198 Y HA -0.082 4.469 4.550 0.003 0.000 0.285 198 Y C 2.655 178.736 175.900 0.303 0.000 1.131 198 Y CA 1.879 60.123 58.100 0.240 0.000 1.121 198 Y CB -0.178 38.367 38.460 0.141 0.000 0.987 198 Y HN 0.120 nan 8.280 nan 0.000 0.495 199 N N 0.068 118.923 118.700 0.258 0.000 2.309 199 N HA -0.119 4.623 4.740 0.003 0.000 0.182 199 N C 1.983 177.504 175.510 0.017 0.000 1.018 199 N CA 1.150 54.294 53.050 0.158 0.000 0.876 199 N CB -0.752 37.827 38.487 0.154 0.000 0.972 199 N HN 0.559 nan 8.380 nan 0.000 0.434 200 G N 1.098 109.846 108.800 -0.086 0.000 2.440 200 G HA2 -0.192 3.770 3.960 0.003 0.000 0.218 200 G HA3 -0.192 3.770 3.960 0.003 0.000 0.218 200 G C 1.750 176.285 174.900 -0.608 0.000 1.154 200 G CA 0.702 45.634 45.100 -0.279 0.000 0.767 200 G HN 0.176 nan 8.290 nan 0.000 0.552 201 V N 0.262 119.689 119.914 -0.812 0.000 2.295 201 V HA -0.131 3.991 4.120 0.003 0.000 0.246 201 V C 2.520 178.224 176.094 -0.650 0.000 1.049 201 V CA 1.690 63.438 62.300 -0.920 0.000 1.024 201 V CB -0.623 30.375 31.823 -1.376 0.000 0.648 201 V HN 0.320 nan 8.190 nan 0.000 0.447 202 F N 0.781 120.489 119.950 -0.403 0.000 2.134 202 F HA -0.126 4.403 4.527 0.004 0.000 0.299 202 F C 2.390 178.089 175.800 -0.168 0.000 1.097 202 F CA 1.615 59.469 58.000 -0.243 0.000 1.264 202 F CB -0.647 38.244 39.000 -0.182 0.000 1.001 202 F HN 0.199 nan 8.300 nan 0.000 0.479 203 N N 0.205 118.916 118.700 0.019 0.000 2.166 203 N HA -0.121 4.621 4.740 0.003 0.000 0.186 203 N C 1.987 177.469 175.510 -0.046 0.000 1.019 203 N CA 1.331 54.381 53.050 -0.001 0.000 0.856 203 N CB -0.690 37.795 38.487 -0.004 0.000 0.993 203 N HN 0.273 nan 8.380 nan 0.000 0.426 204 A N 0.951 123.703 122.820 -0.113 0.000 1.929 204 A HA 0.026 4.348 4.320 0.003 0.000 0.216 204 A C 2.373 179.871 177.584 -0.144 0.000 1.176 204 A CA 0.654 52.617 52.037 -0.123 0.000 0.628 204 A CB -0.609 18.313 19.000 -0.130 0.000 0.816 204 A HN 0.178 nan 8.150 nan 0.000 0.444 205 L N -0.073 121.057 121.223 -0.155 0.000 2.046 205 L HA -0.244 4.098 4.340 0.003 0.000 0.208 205 L C 2.905 179.784 176.870 0.016 0.000 1.077 205 L CA 1.888 56.679 54.840 -0.080 0.000 0.747 205 L CB -0.518 41.496 42.059 -0.074 0.000 0.896 205 L HN 0.577 nan 8.230 nan 0.000 0.432 206 R N 0.139 120.656 120.500 0.027 0.000 2.096 206 R HA -0.098 4.244 4.340 0.003 0.000 0.235 206 R C 1.959 178.276 176.300 0.028 0.000 1.127 206 R CA 1.507 57.639 56.100 0.053 0.000 0.968 206 R CB -1.063 29.271 30.300 0.055 0.000 0.861 206 R HN 0.272 nan 8.270 nan 0.000 0.440 207 G N 0.394 109.188 108.800 -0.011 0.000 2.920 207 G HA2 -0.132 3.830 3.960 0.003 0.000 0.208 207 G HA3 -0.132 3.830 3.960 0.003 0.000 0.208 207 G C 0.019 174.883 174.900 -0.061 0.000 1.159 207 G CA -0.375 44.707 45.100 -0.029 0.000 0.784 207 G HN 0.245 nan 8.290 nan 0.000 0.535 208 Q N 1.814 121.567 119.800 -0.078 0.000 2.349 208 Q HA 0.417 4.759 4.340 0.003 0.000 0.254 208 Q C 0.511 176.539 176.000 0.047 0.000 0.980 208 Q CA -0.428 55.274 55.803 -0.169 0.000 0.924 208 Q CB 0.723 29.194 28.738 -0.446 0.000 1.209 208 Q HN 0.248 nan 8.270 nan 0.000 0.445 209 S N 2.259 117.982 115.700 0.039 0.000 2.593 209 S HA 0.661 5.133 4.470 0.003 0.000 0.269 209 S C 0.953 175.702 174.600 0.250 0.000 1.334 209 S CA 0.106 58.378 58.200 0.119 0.000 1.015 209 S CB 1.367 64.605 63.200 0.063 0.000 0.912 209 S HN 1.200 nan 8.310 nan 0.000 0.541 210 G N -0.024 108.887 108.800 0.185 0.000 2.255 210 G HA2 0.274 4.236 3.960 0.003 0.000 0.196 210 G HA3 0.274 4.236 3.960 0.003 0.000 0.196 210 G C 0.874 175.783 174.900 0.015 0.000 0.998 210 G CA 0.294 45.488 45.100 0.157 0.000 0.656 210 G HN 2.259 nan 8.290 nan 0.000 0.490 211 G N -1.413 107.398 108.800 0.018 0.000 2.367 211 G HA2 -0.151 3.811 3.960 0.003 0.000 0.181 211 G HA3 -0.151 3.811 3.960 0.003 0.000 0.181 211 G C 0.974 175.798 174.900 -0.126 0.000 1.000 211 G CA 0.539 45.579 45.100 -0.100 0.000 0.693 211 G HN 0.692 nan 8.290 nan 0.000 0.480 212 W N 1.366 122.660 121.300 -0.010 0.000 2.350 212 W HA 0.219 4.881 4.660 0.003 0.000 0.289 212 W C 2.683 179.196 176.519 -0.010 0.000 1.215 212 W CA 1.894 59.226 57.345 -0.022 0.000 1.236 212 W CB -0.367 29.074 29.460 -0.031 0.000 1.130 212 W HN 0.478 nan 8.180 nan 0.000 0.541 213 A N 0.297 123.227 122.820 0.182 0.000 2.019 213 A HA -0.168 4.154 4.320 0.003 0.000 0.219 213 A C 1.706 179.341 177.584 0.085 0.000 1.164 213 A CA 1.521 53.630 52.037 0.120 0.000 0.644 213 A CB -0.621 18.432 19.000 0.089 0.000 0.805 213 A HN 0.246 nan 8.150 nan 0.000 0.449 214 N N -0.177 118.552 118.700 0.047 0.000 2.449 214 N HA 0.122 4.864 4.740 0.003 0.000 0.191 214 N C 1.093 176.618 175.510 0.025 0.000 1.161 214 N CA 0.278 53.344 53.050 0.026 0.000 0.863 214 N CB -0.010 38.474 38.487 -0.004 0.000 0.980 214 N HN 0.515 nan 8.380 nan 0.000 0.458 215 L N -0.093 121.157 121.223 0.044 0.000 2.313 215 L HA 0.089 4.431 4.340 0.003 0.000 0.214 215 L C 0.394 177.334 176.870 0.116 0.000 1.119 215 L CA 0.450 55.323 54.840 0.055 0.000 0.809 215 L CB 0.052 42.151 42.059 0.067 0.000 0.933 215 L HN 0.017 nan 8.230 nan 0.000 0.449 216 I N 1.201 121.857 120.570 0.144 0.000 2.471 216 I HA 0.062 4.234 4.170 0.003 0.000 0.286 216 I C 0.228 176.428 176.117 0.138 0.000 1.079 216 I CA 0.377 61.799 61.300 0.204 0.000 1.398 216 I CB 0.768 38.902 38.000 0.223 0.000 1.403 216 I HN 0.215 nan 8.210 nan 0.000 0.530 217 Q N 4.733 124.621 119.800 0.148 0.000 2.290 217 Q HA 0.507 4.849 4.340 0.003 0.000 0.259 217 Q C -0.709 175.328 176.000 0.062 0.000 0.941 217 Q CA -0.426 55.432 55.803 0.092 0.000 0.912 217 Q CB 1.934 30.727 28.738 0.092 0.000 1.244 217 Q HN 0.534 nan 8.270 nan 0.000 0.441 218 T N 3.028 117.601 114.554 0.032 0.000 3.031 218 T HA 0.249 4.601 4.350 0.003 0.000 0.305 218 T C -0.695 174.006 174.700 0.001 0.000 0.985 218 T CA -0.932 61.168 62.100 -0.001 0.000 1.008 218 T CB 0.724 69.587 68.868 -0.008 0.000 1.005 218 T HN 0.357 nan 8.240 nan 0.000 0.444 219 R N 2.323 122.821 120.500 -0.004 0.000 2.474 219 R HA -0.037 4.305 4.340 0.003 0.000 0.290 219 R C 1.603 177.900 176.300 -0.005 0.000 0.918 219 R CA 0.128 56.227 56.100 -0.002 0.000 1.130 219 R CB -0.351 29.944 30.300 -0.009 0.000 0.881 219 R HN 0.904 nan 8.270 nan 0.000 0.416 220 S N 0.848 116.548 115.700 0.000 0.000 2.484 220 S HA -0.200 4.272 4.470 0.003 0.000 0.250 220 S C 0.919 175.516 174.600 -0.005 0.000 0.995 220 S CA 1.371 59.571 58.200 -0.001 0.000 0.967 220 S CB -0.200 63.000 63.200 0.001 0.000 0.752 220 S HN 0.711 nan 8.310 nan 0.000 0.517 221 D N 0.009 120.404 120.400 -0.009 0.000 2.325 221 D HA 0.295 4.937 4.640 0.003 0.000 0.225 221 D C 1.319 177.608 176.300 -0.018 0.000 1.096 221 D CA 0.490 54.483 54.000 -0.012 0.000 0.844 221 D CB -0.300 40.492 40.800 -0.013 0.000 0.925 221 D HN 0.476 nan 8.370 nan 0.000 0.513 222 G N 0.540 109.328 108.800 -0.020 0.000 2.308 222 G HA2 -0.275 3.687 3.960 0.003 0.000 0.221 222 G HA3 -0.275 3.687 3.960 0.003 0.000 0.221 222 G C 0.563 175.436 174.900 -0.045 0.000 1.032 222 G CA 0.157 45.241 45.100 -0.027 0.000 0.623 222 G HN 0.735 nan 8.290 nan 0.000 0.506 223 T N 0.724 115.248 114.554 -0.050 0.000 2.902 223 T HA 0.511 4.863 4.350 0.003 0.000 0.301 223 T C 0.626 175.269 174.700 -0.094 0.000 1.012 223 T CA 0.030 62.086 62.100 -0.073 0.000 1.151 223 T CB 1.962 70.789 68.868 -0.069 0.000 0.946 223 T HN 0.983 nan 8.240 nan 0.000 0.542 224 V N 4.941 124.754 119.914 -0.169 0.000 2.715 224 V HA 0.125 4.247 4.120 0.003 0.000 0.299 224 V C 1.324 177.336 176.094 -0.136 0.000 1.054 224 V CA -0.161 61.980 62.300 -0.265 0.000 1.077 224 V CB 0.537 31.910 31.823 -0.751 0.000 0.972 224 V HN 0.912 nan 8.190 nan 0.000 0.484 225 L N 3.731 124.933 121.223 -0.035 0.000 2.347 225 L HA 0.353 4.695 4.340 0.003 0.000 0.196 225 L C 0.959 177.945 176.870 0.193 0.000 1.072 225 L CA 0.527 55.413 54.840 0.077 0.000 0.817 225 L CB 0.221 42.326 42.059 0.076 0.000 1.029 225 L HN 0.837 nan 8.230 nan 0.000 0.478 226 R N -0.890 119.769 120.500 0.266 0.000 2.741 226 R HA 0.686 5.028 4.340 0.003 0.000 0.276 226 R C -1.764 174.842 176.300 0.509 0.000 1.028 226 R CA -0.668 55.683 56.100 0.419 0.000 0.865 226 R CB 1.479 31.890 30.300 0.186 0.000 1.268 226 R HN -0.141 nan 8.270 nan 0.000 0.475 227 A N 2.136 125.220 122.820 0.440 0.000 2.331 227 A HA 0.579 4.901 4.320 0.003 0.000 0.320 227 A C -0.382 177.353 177.584 0.251 0.000 1.138 227 A CA -0.952 51.267 52.037 0.302 0.000 0.790 227 A CB 1.014 20.092 19.000 0.131 0.000 1.206 227 A HN 0.575 nan 8.150 nan 0.000 0.470 228 L N 2.182 123.492 121.223 0.145 0.000 2.439 228 L HA 0.256 4.598 4.340 0.003 0.000 0.269 228 L C 1.325 178.092 176.870 -0.172 0.000 1.179 228 L CA -0.329 54.550 54.840 0.065 0.000 0.828 228 L CB 1.071 43.168 42.059 0.063 0.000 1.106 228 L HN 0.939 nan 8.230 nan 0.000 0.467 229 S N 2.348 117.858 115.700 -0.317 0.000 2.589 229 S HA 0.182 4.654 4.470 0.003 0.000 0.265 229 S C -1.678 172.561 174.600 -0.602 0.000 1.342 229 S CA -1.062 56.554 58.200 -0.972 0.000 1.005 229 S CB 0.732 63.639 63.200 -0.489 0.000 0.909 229 S HN 0.502 nan 8.310 nan 0.000 0.555 230 P HA -0.061 nan 4.420 nan 0.000 0.223 230 P C 1.657 178.684 177.300 -0.455 0.000 1.151 230 P CA 0.335 62.997 63.100 -0.729 0.000 0.787 230 P CB -0.132 30.747 31.700 -1.369 0.000 0.788 231 L N -0.323 120.701 121.223 -0.332 0.000 2.013 231 L HA -0.187 4.155 4.340 0.003 0.000 0.212 231 L C 2.309 178.967 176.870 -0.353 0.000 1.073 231 L CA 2.089 56.758 54.840 -0.286 0.000 0.753 231 L CB -1.691 40.050 42.059 -0.530 0.000 0.890 231 L HN -0.141 nan 8.230 nan 0.000 0.432 232 Y N -0.103 120.144 120.300 -0.089 0.000 2.457 232 Y HA 0.117 4.668 4.550 0.002 0.000 0.292 232 Y C 2.495 178.344 175.900 -0.085 0.000 1.125 232 Y CA 0.730 58.794 58.100 -0.060 0.000 1.254 232 Y CB -1.249 37.187 38.460 -0.041 0.000 1.012 232 Y HN 0.247 nan 8.280 nan 0.000 0.555 233 G N -0.266 108.495 108.800 -0.065 0.000 2.440 233 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 233 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 233 G C 1.797 176.635 174.900 -0.103 0.000 1.154 233 G CA 1.406 46.426 45.100 -0.134 0.000 0.767 233 G HN 0.282 nan 8.290 nan 0.000 0.552 234 V N 0.620 120.487 119.914 -0.078 0.000 2.295 234 V HA -0.167 3.955 4.120 0.003 0.000 0.246 234 V C 2.564 178.657 176.094 -0.002 0.000 1.049 234 V CA 2.223 64.508 62.300 -0.025 0.000 1.024 234 V CB -0.416 31.426 31.823 0.032 0.000 0.648 234 V HN 0.572 nan 8.190 nan 0.000 0.447 235 E N 0.559 120.775 120.200 0.027 0.000 2.118 235 E HA -0.246 4.106 4.350 0.003 0.000 0.195 235 E C 2.115 178.744 176.600 0.049 0.000 0.992 235 E CA 1.921 58.359 56.400 0.063 0.000 0.804 235 E CB -0.084 29.705 29.700 0.148 0.000 0.741 235 E HN 0.784 nan 8.360 nan 0.000 0.458 236 T N -3.745 110.833 114.554 0.040 0.000 3.100 236 T HA 0.244 4.596 4.350 0.003 0.000 0.253 236 T C 1.413 176.113 174.700 0.000 0.000 1.118 236 T CA 0.553 62.668 62.100 0.024 0.000 1.058 236 T CB 0.558 69.442 68.868 0.026 0.000 0.953 236 T HN 0.338 nan 8.240 nan 0.000 0.515 237 G N 0.710 109.501 108.800 -0.014 0.000 2.157 237 G HA2 -0.198 3.764 3.960 0.003 0.000 0.248 237 G HA3 -0.198 3.764 3.960 0.003 0.000 0.248 237 G C 1.141 176.012 174.900 -0.048 0.000 0.979 237 G CA 0.214 45.298 45.100 -0.027 0.000 0.650 237 G HN 0.997 nan 8.290 nan 0.000 0.529 238 A N -0.757 122.024 122.820 -0.066 0.000 1.902 238 A HA 0.474 4.796 4.320 0.003 0.000 0.217 238 A C 1.233 178.717 177.584 -0.167 0.000 1.181 238 A CA 1.573 53.549 52.037 -0.102 0.000 0.623 238 A CB -0.034 18.897 19.000 -0.115 0.000 0.818 238 A HN 0.923 nan 8.150 nan 0.000 0.443 239 L N -0.032 121.078 121.223 -0.189 0.000 2.354 239 L HA 0.415 4.757 4.340 0.003 0.000 0.269 239 L C -2.525 174.284 176.870 -0.101 0.000 1.005 239 L CA -2.435 52.278 54.840 -0.213 0.000 0.819 239 L CB 2.324 44.173 42.059 -0.350 0.000 1.311 239 L HN 0.028 nan 8.230 nan 0.000 0.423 240 P HA 0.137 nan 4.420 nan 0.000 0.277 240 P C 0.078 177.357 177.300 -0.035 0.000 1.240 240 P CA -0.461 62.614 63.100 -0.042 0.000 0.798 240 P CB 1.463 33.145 31.700 -0.031 0.000 0.979 241 A N 2.354 125.149 122.820 -0.041 0.000 2.076 241 A HA -0.147 4.175 4.320 0.003 0.000 0.220 241 A C 1.820 179.355 177.584 -0.082 0.000 1.160 241 A CA 2.009 54.010 52.037 -0.059 0.000 0.653 241 A CB -1.348 17.616 19.000 -0.061 0.000 0.801 241 A HN 0.645 nan 8.150 nan 0.000 0.455 242 S N -1.141 114.522 115.700 -0.061 0.000 2.577 242 S HA 0.137 4.609 4.470 0.003 0.000 0.219 242 S C 1.321 175.898 174.600 -0.037 0.000 0.962 242 S CA 0.483 58.646 58.200 -0.061 0.000 0.921 242 S CB -0.011 63.164 63.200 -0.042 0.000 0.789 242 S HN 0.367 nan 8.310 nan 0.000 0.497 243 V N 1.561 121.463 119.914 -0.020 0.000 2.490 243 V HA 0.014 4.136 4.120 0.003 0.000 0.250 243 V C 1.539 177.670 176.094 0.061 0.000 1.061 243 V CA 1.630 63.958 62.300 0.047 0.000 1.064 243 V CB -0.451 31.431 31.823 0.099 0.000 0.670 243 V HN 0.597 nan 8.190 nan 0.000 0.461 244 M N -0.867 118.717 119.600 -0.026 0.000 2.419 244 M HA 0.160 4.642 4.480 0.003 0.000 0.252 244 M C 1.102 177.397 176.300 -0.008 0.000 1.143 244 M CA 0.232 55.525 55.300 -0.012 0.000 0.985 244 M CB -0.276 32.232 32.600 -0.154 0.000 1.489 244 M HN 0.290 nan 8.290 nan 0.000 0.484 245 D N 1.748 122.127 120.400 -0.034 0.000 2.117 245 D HA -0.148 4.494 4.640 0.003 0.000 0.197 245 D C 1.433 177.726 176.300 -0.012 0.000 0.987 245 D CA 1.384 55.346 54.000 -0.064 0.000 0.829 245 D CB 0.117 40.878 40.800 -0.065 0.000 0.961 245 D HN 0.262 nan 8.370 nan 0.000 0.460 246 D N -0.609 119.818 120.400 0.045 0.000 2.097 246 D HA -0.175 4.467 4.640 0.003 0.000 0.195 246 D C 1.918 178.284 176.300 0.110 0.000 0.989 246 D CA 0.710 54.751 54.000 0.069 0.000 0.827 246 D CB -0.502 40.351 40.800 0.088 0.000 0.966 246 D HN 0.273 nan 8.370 nan 0.000 0.456 247 Y N 1.252 121.583 120.300 0.052 0.000 2.145 247 Y HA -0.145 4.406 4.550 0.003 0.000 0.286 247 Y C 2.227 178.219 175.900 0.153 0.000 1.145 247 Y CA 1.236 59.396 58.100 0.101 0.000 1.148 247 Y CB -0.355 38.176 38.460 0.117 0.000 0.981 247 Y HN -0.089 nan 8.280 nan 0.000 0.507 248 I N 0.248 120.883 120.570 0.109 0.000 2.208 248 I HA -0.363 3.809 4.170 0.003 0.000 0.245 248 I C 1.954 178.041 176.117 -0.051 0.000 1.097 248 I CA 1.393 62.692 61.300 -0.002 0.000 1.363 248 I CB -0.493 37.327 38.000 -0.300 0.000 1.051 248 I HN 0.294 nan 8.210 nan 0.000 0.413 249 N N 0.822 119.488 118.700 -0.056 0.000 2.166 249 N HA -0.133 4.609 4.740 0.003 0.000 0.186 249 N C 1.910 177.468 175.510 0.081 0.000 1.019 249 N CA 1.134 54.189 53.050 0.008 0.000 0.856 249 N CB -0.265 38.216 38.487 -0.010 0.000 0.993 249 N HN 0.340 nan 8.380 nan 0.000 0.426 250 R N 0.327 120.831 120.500 0.005 0.000 2.092 250 R HA -0.006 4.336 4.340 0.003 0.000 0.231 250 R C 2.058 178.327 176.300 -0.051 0.000 1.119 250 R CA 0.700 56.772 56.100 -0.047 0.000 0.970 250 R CB -0.258 29.980 30.300 -0.103 0.000 0.864 250 R HN 0.051 nan 8.270 nan 0.000 0.440 251 V N -0.404 119.520 119.914 0.017 0.000 2.295 251 V HA -0.233 3.889 4.120 0.003 0.000 0.246 251 V C 1.828 178.046 176.094 0.206 0.000 1.049 251 V CA 1.635 64.014 62.300 0.131 0.000 1.024 251 V CB -0.517 31.501 31.823 0.325 0.000 0.648 251 V HN 0.389 nan 8.190 nan 0.000 0.447 252 W N 0.551 121.859 121.300 0.014 0.000 2.363 252 W HA -0.088 4.573 4.660 0.001 0.000 0.296 252 W C 2.441 178.949 176.519 -0.018 0.000 1.212 252 W CA 1.009 58.375 57.345 0.036 0.000 1.260 252 W CB -1.217 28.267 29.460 0.041 0.000 1.131 252 W HN 0.261 nan 8.180 nan 0.000 0.530 253 N N 0.483 119.258 118.700 0.124 0.000 2.084 253 N HA -0.177 4.565 4.740 0.003 0.000 0.190 253 N C 1.667 177.105 175.510 -0.119 0.000 1.030 253 N CA 1.702 54.753 53.050 0.002 0.000 0.849 253 N CB -0.907 37.576 38.487 -0.008 0.000 1.012 253 N HN 0.217 nan 8.380 nan 0.000 0.423 254 K N -0.057 120.201 120.400 -0.236 0.000 2.063 254 K HA -0.149 4.173 4.320 0.003 0.000 0.208 254 K C 0.749 177.024 176.600 -0.542 0.000 1.048 254 K CA 1.325 57.332 56.287 -0.466 0.000 0.928 254 K CB -0.128 31.924 32.500 -0.746 0.000 0.713 254 K HN 0.197 nan 8.250 nan 0.000 0.442 255 Y N 0.424 120.601 120.300 -0.204 0.000 2.470 255 Y HA 0.084 4.637 4.550 0.005 0.000 0.284 255 Y C 1.783 177.541 175.900 -0.237 0.000 1.188 255 Y CA 0.300 58.243 58.100 -0.260 0.000 1.269 255 Y CB 0.240 38.471 38.460 -0.381 0.000 1.094 255 Y HN 0.073 nan 8.280 nan 0.000 0.518 256 T N -1.607 112.895 114.554 -0.088 0.000 2.942 256 T HA -0.039 4.313 4.350 0.003 0.000 0.265 256 T C 2.095 176.758 174.700 -0.061 0.000 1.062 256 T CA 1.429 63.491 62.100 -0.064 0.000 1.139 256 T CB -0.162 68.683 68.868 -0.037 0.000 0.883 256 T HN 0.521 nan 8.240 nan 0.000 0.468 257 G N -0.126 108.626 108.800 -0.079 0.000 3.159 257 G HA2 0.346 4.308 3.960 0.003 0.000 0.232 257 G HA3 0.346 4.308 3.960 0.003 0.000 0.232 257 G C 0.304 175.167 174.900 -0.061 0.000 1.116 257 G CA 0.091 45.150 45.100 -0.068 0.000 0.767 257 G HN 0.448 nan 8.290 nan 0.000 0.547 258 T N 0.004 114.527 114.554 -0.052 0.000 2.853 258 T HA 0.412 4.764 4.350 0.003 0.000 0.311 258 T C -2.000 172.750 174.700 0.083 0.000 1.307 258 T CA -0.633 61.460 62.100 -0.013 0.000 1.019 258 T CB 1.819 70.657 68.868 -0.049 0.000 1.264 258 T HN -0.116 nan 8.240 nan 0.000 0.497 259 D N 2.089 122.513 120.400 0.040 0.000 2.345 259 D HA 0.352 4.994 4.640 0.003 0.000 0.247 259 D C -0.313 175.953 176.300 -0.055 0.000 1.108 259 D CA -0.168 53.819 54.000 -0.021 0.000 0.894 259 D CB 1.159 41.932 40.800 -0.045 0.000 1.203 259 D HN 0.308 nan 8.370 nan 0.000 0.430 260 L N 3.791 124.819 121.223 -0.326 0.000 2.265 260 L HA 0.307 4.649 4.340 0.003 0.000 0.289 260 L C -1.129 175.606 176.870 -0.226 0.000 1.033 260 L CA -0.406 54.080 54.840 -0.590 0.000 0.814 260 L CB 0.556 41.951 42.059 -1.107 0.000 1.203 260 L HN 0.179 nan 8.230 nan 0.000 0.423 261 I N 6.640 127.123 120.570 -0.146 0.000 2.321 261 I HA 0.337 4.509 4.170 0.003 0.000 0.291 261 I C -0.297 175.860 176.117 0.066 0.000 0.998 261 I CA -0.478 60.840 61.300 0.029 0.000 1.227 261 I CB 1.472 39.538 38.000 0.110 0.000 1.368 261 I HN 0.252 nan 8.210 nan 0.000 0.466 262 V N 5.872 125.867 119.914 0.135 0.000 2.409 262 V HA 0.405 4.527 4.120 0.003 0.000 0.291 262 V C 0.196 176.334 176.094 0.075 0.000 1.020 262 V CA -0.544 61.787 62.300 0.053 0.000 0.848 262 V CB 1.944 33.725 31.823 -0.069 0.000 0.990 262 V HN 0.853 nan 8.190 nan 0.000 0.430 263 T N 2.736 117.305 114.554 0.025 0.000 3.154 263 T HA 0.391 4.743 4.350 0.003 0.000 0.381 263 T C -1.940 172.726 174.700 -0.056 0.000 1.368 263 T CA -1.601 60.510 62.100 0.019 0.000 1.155 263 T CB 1.438 70.330 68.868 0.040 0.000 1.120 263 T HN 0.516 nan 8.240 nan 0.000 0.570 264 P HA 0.283 nan 4.420 nan 0.000 0.262 264 P C -0.718 176.270 177.300 -0.520 0.000 1.304 264 P CA -0.294 62.555 63.100 -0.418 0.000 0.859 264 P CB -0.097 31.235 31.700 -0.613 0.000 1.310 265 F N 0.237 120.217 119.950 0.051 0.000 2.347 265 F HA 0.532 5.058 4.527 -0.001 0.000 0.366 265 F C 1.633 177.461 175.800 0.047 0.000 1.107 265 F CA -1.051 56.977 58.000 0.045 0.000 1.058 265 F CB 0.779 39.808 39.000 0.050 0.000 1.236 265 F HN -0.157 nan 8.300 nan 0.000 0.456 266 A N 1.741 124.685 122.820 0.207 0.000 2.024 266 A HA -0.210 4.112 4.320 0.003 0.000 0.220 266 A C 1.896 179.563 177.584 0.139 0.000 1.164 266 A CA 2.179 54.313 52.037 0.160 0.000 0.643 266 A CB -0.506 18.614 19.000 0.200 0.000 0.806 266 A HN 0.732 nan 8.150 nan 0.000 0.451 267 D N -1.675 118.816 120.400 0.151 0.000 2.349 267 D HA 0.020 4.662 4.640 0.003 0.000 0.214 267 D C 0.668 177.016 176.300 0.081 0.000 1.063 267 D CA 0.060 54.118 54.000 0.096 0.000 0.847 267 D CB -0.174 40.672 40.800 0.076 0.000 0.933 267 D HN 0.371 nan 8.370 nan 0.000 0.513 268 R N 1.252 121.828 120.500 0.126 0.000 2.651 268 R HA 0.239 4.581 4.340 0.003 0.000 0.282 268 R C -1.927 174.445 176.300 0.119 0.000 1.565 268 R CA -1.245 54.913 56.100 0.097 0.000 1.661 268 R CB 1.424 31.761 30.300 0.061 0.000 1.189 268 R HN 0.040 nan 8.270 nan 0.000 0.621 269 P HA -0.128 nan 4.420 nan 0.000 0.225 269 P C -0.017 177.307 177.300 0.039 0.000 1.148 269 P CA 1.039 64.174 63.100 0.059 0.000 0.779 269 P CB 0.422 32.143 31.700 0.035 0.000 0.780 270 D N -0.426 119.992 120.400 0.029 0.000 2.349 270 D HA 0.027 4.669 4.640 0.003 0.000 0.215 270 D C 0.447 176.741 176.300 -0.010 0.000 1.016 270 D CA 0.323 54.327 54.000 0.005 0.000 0.870 270 D CB 0.480 41.278 40.800 -0.003 0.000 0.917 270 D HN 0.082 nan 8.370 nan 0.000 0.524 271 V N 3.595 123.521 119.914 0.020 0.000 2.389 271 V HA 0.162 4.284 4.120 0.003 0.000 0.264 271 V C 0.443 176.471 176.094 -0.110 0.000 1.049 271 V CA -0.244 62.041 62.300 -0.025 0.000 0.932 271 V CB 0.388 32.294 31.823 0.139 0.000 1.011 271 V HN 0.087 nan 8.190 nan 0.000 0.475 272 R N 4.171 124.513 120.500 -0.265 0.000 2.750 272 R HA 0.725 5.067 4.340 0.003 0.000 0.281 272 R C -1.884 174.168 176.300 -0.414 0.000 0.972 272 R CA -0.903 55.067 56.100 -0.217 0.000 0.912 272 R CB 1.695 31.963 30.300 -0.053 0.000 1.187 272 R HN 0.435 nan 8.270 nan 0.000 0.464 273 Y N -0.078 120.272 120.300 0.083 0.000 2.425 273 Y HA 0.356 4.908 4.550 0.004 0.000 0.344 273 Y C -0.187 175.869 175.900 0.260 0.000 0.969 273 Y CA -0.860 57.337 58.100 0.161 0.000 1.052 273 Y CB 2.898 41.425 38.460 0.112 0.000 1.215 273 Y HN 0.516 nan 8.280 nan 0.000 0.451 274 T N 2.505 117.268 114.554 0.349 0.000 2.758 274 T HA 0.560 4.912 4.350 0.003 0.000 0.285 274 T C 0.206 174.859 174.700 -0.078 0.000 0.981 274 T CA -0.768 61.414 62.100 0.136 0.000 0.965 274 T CB 0.841 69.737 68.868 0.046 0.000 0.927 274 T HN 0.884 nan 8.240 nan 0.000 0.448 275 G N 2.159 110.690 108.800 -0.448 0.000 2.379 275 G HA2 0.682 4.644 3.960 0.003 0.000 0.327 275 G HA3 0.682 4.644 3.960 0.003 0.000 0.327 275 G C -0.801 173.734 174.900 -0.608 0.000 1.145 275 G CA -0.678 43.733 45.100 -1.149 0.000 0.905 275 G HN 0.543 nan 8.290 nan 0.000 0.466 276 R N 1.336 121.542 120.500 -0.489 0.000 2.584 276 R HA 0.483 4.825 4.340 0.003 0.000 0.276 276 R C -1.197 174.947 176.300 -0.260 0.000 1.046 276 R CA -0.547 55.382 56.100 -0.284 0.000 0.906 276 R CB 1.914 32.114 30.300 -0.167 0.000 1.215 276 R HN 0.406 nan 8.270 nan 0.000 0.449 277 V N 3.827 123.611 119.914 -0.216 0.000 2.488 277 V HA 0.518 4.640 4.120 0.003 0.000 0.277 277 V C -0.447 175.608 176.094 -0.065 0.000 1.046 277 V CA 0.034 62.239 62.300 -0.157 0.000 0.986 277 V CB 1.131 32.860 31.823 -0.157 0.000 0.989 277 V HN 0.899 nan 8.190 nan 0.000 0.475 278 S N 2.480 118.164 115.700 -0.027 0.000 2.546 278 S HA 0.677 5.149 4.470 0.003 0.000 0.272 278 S C 0.388 175.004 174.600 0.026 0.000 1.140 278 S CA -0.114 58.085 58.200 -0.003 0.000 0.920 278 S CB 1.674 64.864 63.200 -0.015 0.000 1.083 278 S HN 1.990 nan 8.310 nan 0.000 0.476 279 G N 1.118 109.938 108.800 0.032 0.000 2.225 279 G HA2 0.172 4.134 3.960 0.003 0.000 0.267 279 G HA3 0.172 4.134 3.960 0.003 0.000 0.267 279 G C 1.305 176.247 174.900 0.070 0.000 1.024 279 G CA 0.741 45.866 45.100 0.042 0.000 0.784 279 G HN 2.572 nan 8.290 nan 0.000 0.507 280 G N -3.295 105.566 108.800 0.101 0.000 2.179 280 G HA2 0.002 3.964 3.960 0.003 0.000 0.260 280 G HA3 0.002 3.964 3.960 0.003 0.000 0.260 280 G C 0.299 175.355 174.900 0.260 0.000 0.977 280 G CA 0.620 45.821 45.100 0.168 0.000 0.641 280 G HN 1.703 nan 8.290 nan 0.000 0.533 281 V N 0.950 120.980 119.914 0.192 0.000 2.495 281 V HA 0.666 4.788 4.120 0.003 0.000 0.298 281 V C 0.176 176.334 176.094 0.107 0.000 1.031 281 V CA -0.952 61.479 62.300 0.219 0.000 0.871 281 V CB 1.809 33.711 31.823 0.131 0.000 0.988 281 V HN 0.412 nan 8.190 nan 0.000 0.432 282 L N 6.635 127.921 121.223 0.106 0.000 2.283 282 L HA 0.475 4.817 4.340 0.003 0.000 0.287 282 L C 0.193 177.049 176.870 -0.023 0.000 1.073 282 L CA 0.393 55.134 54.840 -0.166 0.000 0.822 282 L CB 0.063 41.894 42.059 -0.380 0.000 1.186 282 L HN 0.587 nan 8.230 nan 0.000 0.436 283 R N 5.070 125.475 120.500 -0.159 0.000 2.387 283 R HA 0.472 4.814 4.340 0.003 0.000 0.314 283 R C -1.254 174.922 176.300 -0.207 0.000 0.958 283 R CA -0.476 55.582 56.100 -0.069 0.000 0.846 283 R CB 1.264 31.540 30.300 -0.040 0.000 1.147 283 R HN 0.407 nan 8.270 nan 0.000 0.447 284 F N 1.258 121.239 119.950 0.051 0.000 2.420 284 F HA 0.290 4.820 4.527 0.006 0.000 0.342 284 F C 0.820 176.668 175.800 0.080 0.000 1.113 284 F CA -0.330 57.709 58.000 0.065 0.000 1.059 284 F CB 2.033 41.081 39.000 0.080 0.000 1.128 284 F HN 0.425 nan 8.300 nan 0.000 0.475 285 T N -0.489 114.218 114.554 0.255 0.000 2.888 285 T HA 0.553 4.905 4.350 0.003 0.000 0.284 285 T C -0.628 174.240 174.700 0.279 0.000 1.017 285 T CA -1.019 61.204 62.100 0.205 0.000 1.022 285 T CB 1.758 70.687 68.868 0.101 0.000 1.013 285 T HN 0.474 nan 8.240 nan 0.000 0.465 286 D N 0.960 121.505 120.400 0.242 0.000 2.506 286 D HA 0.381 5.023 4.640 0.003 0.000 0.272 286 D C 1.723 178.052 176.300 0.048 0.000 1.214 286 D CA -0.418 53.686 54.000 0.172 0.000 1.067 286 D CB -0.094 40.841 40.800 0.225 0.000 1.117 286 D HN 0.624 nan 8.370 nan 0.000 0.578 287 G N -0.848 107.936 108.800 -0.026 0.000 2.469 287 G HA2 -0.297 3.665 3.960 0.003 0.000 0.220 287 G HA3 -0.297 3.665 3.960 0.003 0.000 0.220 287 G C 1.383 176.287 174.900 0.007 0.000 1.136 287 G CA 1.585 46.672 45.100 -0.022 0.000 0.759 287 G HN 0.619 nan 8.290 nan 0.000 0.562 288 S N -0.676 115.037 115.700 0.022 0.000 2.522 288 S HA 0.346 4.818 4.470 0.003 0.000 0.227 288 S C 1.898 176.515 174.600 0.030 0.000 0.986 288 S CA 0.996 59.211 58.200 0.025 0.000 0.929 288 S CB -0.059 63.159 63.200 0.030 0.000 0.769 288 S HN 1.627 nan 8.310 nan 0.000 0.529 289 G N 0.411 109.234 108.800 0.040 0.000 2.195 289 G HA2 -0.047 3.915 3.960 0.003 0.000 0.224 289 G HA3 -0.047 3.915 3.960 0.003 0.000 0.224 289 G C 0.219 175.147 174.900 0.048 0.000 0.990 289 G CA -0.139 44.984 45.100 0.039 0.000 0.639 289 G HN 1.266 nan 8.290 nan 0.000 0.514 290 A N 0.362 123.218 122.820 0.060 0.000 2.425 290 A HA 0.653 4.975 4.320 0.003 0.000 0.249 290 A C 0.721 178.355 177.584 0.083 0.000 1.084 290 A CA 0.259 52.333 52.037 0.062 0.000 0.781 290 A CB 0.871 19.909 19.000 0.063 0.000 1.019 290 A HN 1.145 nan 8.150 nan 0.000 0.490 291 V N 3.965 123.918 119.914 0.065 0.000 2.470 291 V HA 0.142 4.264 4.120 0.003 0.000 0.276 291 V C 1.373 177.511 176.094 0.074 0.000 1.040 291 V CA 0.715 63.060 62.300 0.075 0.000 1.008 291 V CB 0.769 32.620 31.823 0.047 0.000 0.990 291 V HN 0.945 nan 8.190 nan 0.000 0.477 292 V N 1.799 121.774 119.914 0.101 0.000 3.523 292 V HA 0.389 4.511 4.120 0.003 0.000 0.255 292 V C 0.648 176.742 176.094 -0.001 0.000 1.226 292 V CA 0.804 63.141 62.300 0.061 0.000 1.092 292 V CB 0.665 32.542 31.823 0.090 0.000 0.817 292 V HN 0.793 nan 8.190 nan 0.000 0.458 293 T N 0.582 115.145 114.554 0.014 0.000 2.886 293 T HA 0.580 4.932 4.350 0.003 0.000 0.330 293 T C -0.889 173.786 174.700 -0.041 0.000 1.488 293 T CA 0.436 62.481 62.100 -0.092 0.000 1.054 293 T CB 1.865 70.609 68.868 -0.206 0.000 1.348 293 T HN 0.846 nan 8.240 nan 0.000 0.489 294 T N 0.833 115.264 114.554 -0.205 0.000 2.900 294 T HA 0.826 5.178 4.350 0.003 0.000 0.295 294 T C -1.387 173.140 174.700 -0.288 0.000 1.044 294 T CA -0.649 61.398 62.100 -0.088 0.000 0.995 294 T CB 1.170 70.032 68.868 -0.010 0.000 1.072 294 T HN 0.349 nan 8.240 nan 0.000 0.473 295 F N 1.381 121.455 119.950 0.206 0.000 2.507 295 F HA 0.508 5.037 4.527 0.004 0.000 0.325 295 F C 0.514 176.518 175.800 0.340 0.000 1.116 295 F CA -1.038 57.126 58.000 0.274 0.000 0.930 295 F CB 2.212 41.448 39.000 0.392 0.000 1.146 295 F HN 0.414 nan 8.300 nan 0.000 0.447 296 Q N 1.654 121.678 119.800 0.373 0.000 2.317 296 Q HA 0.210 4.552 4.340 0.003 0.000 0.229 296 Q C -0.224 175.833 176.000 0.095 0.000 0.984 296 Q CA -0.746 55.199 55.803 0.237 0.000 0.911 296 Q CB 1.136 29.925 28.738 0.084 0.000 1.217 296 Q HN 0.545 nan 8.270 nan 0.000 0.501 297 K N 2.928 123.184 120.400 -0.239 0.000 2.453 297 K HA 0.044 4.366 4.320 0.003 0.000 0.280 297 K C -2.028 174.276 176.600 -0.493 0.000 1.045 297 K CA -0.845 54.944 56.287 -0.830 0.000 1.059 297 K CB 0.207 32.283 32.500 -0.706 0.000 0.901 297 K HN 0.316 nan 8.250 nan 0.000 0.475 298 P HA 0.108 nan 4.420 nan 0.000 0.276 298 P C -1.127 175.934 177.300 -0.398 0.000 1.261 298 P CA -0.384 62.490 63.100 -0.376 0.000 0.800 298 P CB 0.872 32.319 31.700 -0.422 0.000 1.066 299 D N -1.093 119.123 120.400 -0.308 0.000 2.650 299 D HA 0.377 5.019 4.640 0.003 0.000 0.255 299 D C 1.025 177.129 176.300 -0.326 0.000 1.135 299 D CA -0.825 53.007 54.000 -0.281 0.000 1.099 299 D CB -0.005 40.680 40.800 -0.193 0.000 1.273 299 D HN 0.241 nan 8.370 nan 0.000 0.628 300 A N -0.134 122.510 122.820 -0.293 0.000 1.873 300 A HA -0.103 4.219 4.320 0.003 0.000 0.215 300 A C 2.162 179.554 177.584 -0.320 0.000 1.186 300 A CA 2.200 53.976 52.037 -0.436 0.000 0.616 300 A CB -1.080 17.774 19.000 -0.244 0.000 0.823 300 A HN 0.480 nan 8.150 nan 0.000 0.442 301 S N -0.282 115.360 115.700 -0.095 0.000 2.370 301 S HA -0.142 4.330 4.470 0.003 0.000 0.226 301 S C 2.260 176.941 174.600 0.134 0.000 1.033 301 S CA 1.945 60.185 58.200 0.067 0.000 1.011 301 S CB -0.401 62.844 63.200 0.074 0.000 0.852 301 S HN 0.576 nan 8.310 nan 0.000 0.457 302 S N 0.453 116.135 115.700 -0.030 0.000 2.368 302 S HA -0.070 4.402 4.470 0.003 0.000 0.225 302 S C 1.876 176.497 174.600 0.034 0.000 1.030 302 S CA 1.428 59.636 58.200 0.013 0.000 0.999 302 S CB -0.466 62.676 63.200 -0.096 0.000 0.844 302 S HN 0.419 nan 8.310 nan 0.000 0.459 303 V N 1.061 120.868 119.914 -0.179 0.000 2.255 303 V HA -0.100 4.022 4.120 0.003 0.000 0.243 303 V C 1.976 178.034 176.094 -0.061 0.000 1.038 303 V CA 1.602 63.774 62.300 -0.213 0.000 1.008 303 V CB -0.785 30.733 31.823 -0.509 0.000 0.645 303 V HN 0.387 nan 8.190 nan 0.000 0.449 304 F N 1.376 121.314 119.950 -0.021 0.000 2.293 304 F HA 0.041 4.570 4.527 0.003 0.000 0.300 304 F C 2.237 178.003 175.800 -0.058 0.000 1.086 304 F CA 1.148 59.127 58.000 -0.036 0.000 1.375 304 F CB -1.226 37.728 39.000 -0.077 0.000 1.045 304 F HN 0.231 nan 8.300 nan 0.000 0.516 305 G N -2.275 106.565 108.800 0.066 0.000 3.088 305 G HA2 0.037 3.999 3.960 0.003 0.000 0.217 305 G HA3 0.037 3.999 3.960 0.003 0.000 0.217 305 G C 0.511 175.325 174.900 -0.143 0.000 1.159 305 G CA 0.372 45.311 45.100 -0.268 0.000 0.760 305 G HN 0.332 nan 8.290 nan 0.000 0.550 306 C N 2.196 121.582 119.300 0.144 0.000 3.899 306 C HA -0.075 4.387 4.460 0.003 0.000 0.297 306 C C 0.514 175.694 174.990 0.316 0.000 1.371 306 C CA 0.874 60.050 59.018 0.264 0.000 2.088 306 C CB -2.978 24.905 27.740 0.239 0.000 1.346 306 C HN 0.943 nan 8.230 nan 0.000 0.658 307 H N -2.730 116.407 119.070 0.111 0.000 2.950 307 H HA 0.695 5.252 4.556 0.001 0.000 0.272 307 H C 0.679 176.047 175.328 0.066 0.000 1.495 307 H CA 0.066 56.168 56.048 0.091 0.000 1.183 307 H CB 0.236 30.029 29.762 0.050 0.000 1.867 307 H HN 0.202 nan 8.280 nan 0.000 0.597 308 R N -1.385 118.991 120.500 -0.207 0.000 3.951 308 R HA -0.245 4.097 4.340 0.003 0.000 0.335 308 R C 1.750 178.013 176.300 -0.060 0.000 0.258 308 R CA 1.903 57.852 56.100 -0.250 0.000 1.115 308 R CB -1.800 28.222 30.300 -0.462 0.000 0.967 308 R HN 0.519 nan 8.270 nan 0.000 0.574 309 L N 1.135 122.331 121.223 -0.045 0.000 2.478 309 L HA 0.033 4.375 4.340 0.003 0.000 0.223 309 L C 1.469 178.449 176.870 0.184 0.000 1.140 309 L CA 0.668 55.534 54.840 0.043 0.000 0.842 309 L CB -0.072 41.986 42.059 -0.002 0.000 0.953 309 L HN 0.284 nan 8.230 nan 0.000 0.452 310 L N 0.345 121.677 121.223 0.181 0.000 3.141 310 L HA 0.130 4.472 4.340 0.003 0.000 0.267 310 L C 0.148 177.195 176.870 0.294 0.000 1.281 310 L CA -0.533 54.485 54.840 0.297 0.000 1.037 310 L CB 0.009 42.211 42.059 0.237 0.000 1.407 310 L HN 0.201 nan 8.230 nan 0.000 0.566 311 D N 1.034 121.565 120.400 0.219 0.000 2.472 311 D HA 0.034 4.677 4.640 0.003 0.000 0.237 311 D C 0.111 176.540 176.300 0.215 0.000 1.141 311 D CA -0.002 54.116 54.000 0.197 0.000 0.875 311 D CB 2.062 42.928 40.800 0.109 0.000 1.192 311 D HN 0.115 nan 8.370 nan 0.000 0.450 312 A N 3.528 126.488 122.820 0.233 0.000 2.978 312 A HA 0.429 4.751 4.320 0.003 0.000 0.341 312 A C -2.120 175.555 177.584 0.152 0.000 1.105 312 A CA -1.071 51.084 52.037 0.196 0.000 0.819 312 A CB 0.201 19.371 19.000 0.283 0.000 1.080 312 A HN 0.494 nan 8.150 nan 0.000 0.476 318 R N 1.508 121.925 120.500 -0.138 0.000 2.105 318 R HA -0.028 4.314 4.340 0.003 0.000 0.239 318 R C 2.088 178.331 176.300 -0.095 0.000 1.135 318 R CA 2.502 58.517 56.100 -0.142 0.000 0.967 318 R CB -0.768 29.455 30.300 -0.128 0.000 0.861 318 R HN 0.701 nan 8.270 nan 0.000 0.442 319 G N 1.107 109.869 108.800 -0.065 0.000 2.514 319 G HA2 -0.217 3.745 3.960 0.003 0.000 0.217 319 G HA3 -0.217 3.745 3.960 0.003 0.000 0.217 319 G C -0.968 173.840 174.900 -0.153 0.000 1.198 319 G CA 0.688 45.758 45.100 -0.051 0.000 0.780 319 G HN 0.372 nan 8.290 nan 0.000 0.565 320 P HA 0.003 nan 4.420 nan 0.000 0.217 320 P C 1.891 178.952 177.300 -0.398 0.000 1.150 320 P CA 0.693 63.595 63.100 -0.331 0.000 0.832 320 P CB -0.025 31.398 31.700 -0.463 0.000 0.787 321 I N -1.129 119.201 120.570 -0.401 0.000 2.202 321 I HA -0.215 3.957 4.170 0.003 0.000 0.242 321 I C 2.159 178.079 176.117 -0.327 0.000 1.091 321 I CA 1.436 62.459 61.300 -0.461 0.000 1.368 321 I CB -0.719 36.908 38.000 -0.621 0.000 1.058 321 I HN -0.073 nan 8.210 nan 0.000 0.410 322 S N 0.609 116.244 115.700 -0.109 0.000 2.370 322 S HA -0.171 4.301 4.470 0.003 0.000 0.226 322 S C 2.045 176.553 174.600 -0.154 0.000 1.033 322 S CA 1.221 59.412 58.200 -0.015 0.000 1.011 322 S CB -0.343 62.987 63.200 0.217 0.000 0.852 322 S HN 0.359 nan 8.310 nan 0.000 0.457 323 R N 0.625 120.902 120.500 -0.371 0.000 2.091 323 R HA -0.082 4.260 4.340 0.003 0.000 0.238 323 R C 2.517 178.615 176.300 -0.337 0.000 1.136 323 R CA 1.746 57.410 56.100 -0.726 0.000 0.959 323 R CB -1.003 28.645 30.300 -1.088 0.000 0.856 323 R HN 0.364 nan 8.270 nan 0.000 0.437 324 T N 1.842 116.224 114.554 -0.287 0.000 2.684 324 T HA -0.100 4.252 4.350 0.003 0.000 0.267 324 T C 1.932 176.538 174.700 -0.157 0.000 1.036 324 T CA 1.126 63.108 62.100 -0.196 0.000 1.148 324 T CB -0.168 68.563 68.868 -0.228 0.000 0.863 324 T HN 0.143 nan 8.240 nan 0.000 0.436 325 L N 0.361 121.461 121.223 -0.204 0.000 2.046 325 L HA -0.120 4.222 4.340 0.003 0.000 0.208 325 L C 2.960 179.836 176.870 0.010 0.000 1.077 325 L CA 0.903 55.633 54.840 -0.183 0.000 0.747 325 L CB -0.849 41.039 42.059 -0.284 0.000 0.896 325 L HN 0.393 nan 8.230 nan 0.000 0.432 326 C N 0.024 119.388 119.300 0.106 0.000 2.413 326 C HA -0.216 4.246 4.460 0.003 0.000 0.276 326 C C 3.179 178.271 174.990 0.170 0.000 1.236 326 C CA 0.973 60.142 59.018 0.252 0.000 1.735 326 C CB -1.021 26.990 27.740 0.452 0.000 2.031 326 C HN 0.637 nan 8.230 nan 0.000 0.474 327 A N 0.445 123.385 122.820 0.199 0.000 1.902 327 A HA 0.069 4.391 4.320 0.003 0.000 0.217 327 A C 2.408 179.923 177.584 -0.115 0.000 1.181 327 A CA 2.058 54.205 52.037 0.182 0.000 0.623 327 A CB -1.223 17.927 19.000 0.251 0.000 0.818 327 A HN 0.571 nan 8.150 nan 0.000 0.443 328 G N -1.421 107.304 108.800 -0.125 0.000 2.422 328 G HA2 -0.147 3.815 3.960 0.003 0.000 0.218 328 G HA3 -0.147 3.815 3.960 0.003 0.000 0.218 328 G C 1.329 176.111 174.900 -0.196 0.000 1.146 328 G CA 1.084 46.059 45.100 -0.209 0.000 0.769 328 G HN 0.394 nan 8.290 nan 0.000 0.547 329 F N 1.291 121.202 119.950 -0.065 0.000 2.128 329 F HA 0.053 4.581 4.527 0.002 0.000 0.295 329 F C 2.618 178.303 175.800 -0.192 0.000 1.100 329 F CA 0.907 58.887 58.000 -0.032 0.000 1.260 329 F CB -0.330 38.665 39.000 -0.009 0.000 1.009 329 F HN 0.075 nan 8.300 nan 0.000 0.476 330 N N 0.242 118.858 118.700 -0.139 0.000 2.166 330 N HA -0.136 4.606 4.740 0.003 0.000 0.186 330 N C 1.614 176.961 175.510 -0.271 0.000 1.019 330 N CA 1.012 53.874 53.050 -0.313 0.000 0.856 330 N CB -0.218 37.642 38.487 -1.045 0.000 0.993 330 N HN 0.303 nan 8.380 nan 0.000 0.426 331 R N 0.610 120.823 120.500 -0.479 0.000 2.317 331 R HA 0.034 4.376 4.340 0.003 0.000 0.208 331 R C 0.103 176.095 176.300 -0.513 0.000 0.914 331 R CA 0.367 55.970 56.100 -0.828 0.000 1.060 331 R CB 0.069 29.620 30.300 -1.248 0.000 1.015 331 R HN 0.182 nan 8.270 nan 0.000 0.498 332 T N -1.928 112.423 114.554 -0.338 0.000 3.549 332 T HA -0.204 4.148 4.350 0.003 0.000 0.398 332 T C 0.635 175.279 174.700 -0.093 0.000 0.766 332 T CA 1.141 63.035 62.100 -0.342 0.000 2.007 332 T CB -2.170 66.308 68.868 -0.649 0.000 1.727 332 T HN 0.466 nan 8.240 nan 0.000 0.693 333 T N -2.819 111.706 114.554 -0.048 0.000 3.044 333 T HA 0.411 4.763 4.350 0.003 0.000 0.260 333 T C 1.835 176.573 174.700 0.064 0.000 1.019 333 T CA 0.072 62.186 62.100 0.024 0.000 0.921 333 T CB 0.110 68.981 68.868 0.004 0.000 1.053 333 T HN 0.496 nan 8.240 nan 0.000 0.533 334 L N 0.420 121.682 121.223 0.066 0.000 2.093 334 L HA 0.100 4.442 4.340 0.003 0.000 0.208 334 L C 2.600 179.551 176.870 0.136 0.000 1.085 334 L CA 1.114 55.955 54.840 0.001 0.000 0.755 334 L CB -0.519 41.405 42.059 -0.225 0.000 0.904 334 L HN 0.275 nan 8.230 nan 0.000 0.435 335 L N -0.427 120.868 121.223 0.120 0.000 2.046 335 L HA -0.193 4.149 4.340 0.003 0.000 0.208 335 L C 2.701 179.596 176.870 0.041 0.000 1.077 335 L CA 1.346 56.200 54.840 0.022 0.000 0.747 335 L CB -0.425 41.634 42.059 0.000 0.000 0.896 335 L HN 0.259 nan 8.230 nan 0.000 0.432 336 A N -0.953 121.919 122.820 0.086 0.000 2.021 336 A HA -0.081 4.241 4.320 0.003 0.000 0.216 336 A C 0.831 178.453 177.584 0.064 0.000 1.163 336 A CA 0.706 52.782 52.037 0.065 0.000 0.676 336 A CB -0.223 18.822 19.000 0.075 0.000 0.818 336 A HN 0.451 nan 8.150 nan 0.000 0.453 337 N N -0.622 118.125 118.700 0.078 0.000 2.540 337 N HA 0.302 5.044 4.740 0.003 0.000 0.275 337 N C -2.620 172.920 175.510 0.051 0.000 1.053 337 N CA -1.952 51.142 53.050 0.073 0.000 0.876 337 N CB 1.985 40.521 38.487 0.081 0.000 1.284 337 N HN -0.095 nan 8.380 nan 0.000 0.518 338 P HA 0.088 nan 4.420 nan 0.000 0.249 338 P C -0.767 176.334 177.300 -0.332 0.000 1.229 338 P CA 0.415 63.446 63.100 -0.116 0.000 0.788 338 P CB 0.001 31.621 31.700 -0.134 0.000 1.072 339 H N 0.181 119.260 119.070 0.015 0.000 2.683 339 H HA 0.318 4.876 4.556 0.003 0.000 0.270 339 H C 0.340 175.667 175.328 -0.002 0.000 1.201 339 H CA -0.437 55.613 56.048 0.004 0.000 1.277 339 H CB 0.537 30.308 29.762 0.016 0.000 1.400 339 H HN -0.046 nan 8.280 nan 0.000 0.504 340 Q N 3.403 123.233 119.800 0.050 0.000 2.226 340 Q HA 0.307 4.649 4.340 0.003 0.000 0.256 340 Q C -2.418 173.588 176.000 0.009 0.000 0.962 340 Q CA -2.108 53.700 55.803 0.009 0.000 0.887 340 Q CB 2.170 30.866 28.738 -0.071 0.000 1.282 340 Q HN 0.439 nan 8.270 nan 0.000 0.449 341 P HA 0.073 nan 4.420 nan 0.000 0.276 341 P C -0.608 176.744 177.300 0.088 0.000 1.252 341 P CA -0.393 62.725 63.100 0.030 0.000 0.802 341 P CB 0.798 32.517 31.700 0.032 0.000 1.035 342 D N 1.262 121.744 120.400 0.136 0.000 2.449 342 D HA -0.018 4.624 4.640 0.003 0.000 0.236 342 D C 1.273 177.680 176.300 0.178 0.000 1.149 342 D CA 0.428 54.541 54.000 0.188 0.000 0.878 342 D CB 0.881 41.887 40.800 0.343 0.000 1.198 342 D HN 0.349 nan 8.370 nan 0.000 0.446 343 R N 0.101 120.674 120.500 0.122 0.000 2.312 343 R HA 0.057 4.399 4.340 0.003 0.000 0.205 343 R C 0.609 176.954 176.300 0.075 0.000 0.904 343 R CA 0.064 56.218 56.100 0.091 0.000 1.052 343 R CB 0.332 30.664 30.300 0.053 0.000 1.014 343 R HN 0.491 nan 8.270 nan 0.000 0.503 344 S N -2.234 113.493 115.700 0.044 0.000 2.625 344 S HA 0.498 4.970 4.470 0.003 0.000 0.271 344 S C -0.138 174.226 174.600 -0.394 0.000 1.161 344 S CA -0.545 57.618 58.200 -0.061 0.000 0.820 344 S CB 1.771 64.922 63.200 -0.081 0.000 1.137 344 S HN -0.022 nan 8.310 nan 0.000 0.470 345 A N 0.242 122.627 122.820 -0.724 0.000 2.275 345 A HA 0.646 4.968 4.320 0.003 0.000 0.212 345 A C 1.948 178.920 177.584 -1.020 0.000 1.201 345 A CA 0.721 51.688 52.037 -1.784 0.000 0.843 345 A CB -1.180 16.977 19.000 -1.405 0.000 0.873 345 A HN 1.455 nan 8.150 nan 0.000 0.492 346 A N -0.226 122.300 122.820 -0.491 0.000 1.978 346 A HA 0.085 4.407 4.320 0.003 0.000 0.220 346 A C 1.997 179.483 177.584 -0.162 0.000 1.170 346 A CA 1.674 53.562 52.037 -0.248 0.000 0.636 346 A CB -0.688 18.227 19.000 -0.141 0.000 0.810 346 A HN 0.785 nan 8.150 nan 0.000 0.448 347 G N -1.778 106.942 108.800 -0.133 0.000 3.284 347 G HA2 0.394 4.356 3.960 0.003 0.000 0.236 347 G HA3 0.394 4.356 3.960 0.003 0.000 0.236 347 G C -0.023 174.950 174.900 0.120 0.000 1.158 347 G CA -0.489 44.618 45.100 0.012 0.000 0.774 347 G HN 0.178 nan 8.290 nan 0.000 0.545 348 F N 0.349 120.188 119.950 -0.184 0.000 2.471 348 F HA 0.359 4.889 4.527 0.004 0.000 0.353 348 F C 0.865 176.528 175.800 -0.228 0.000 1.113 348 F CA -1.259 56.506 58.000 -0.391 0.000 1.262 348 F CB 0.080 38.716 39.000 -0.606 0.000 1.146 348 F HN 0.284 nan 8.300 nan 0.000 0.578 349 Y N 0.023 120.354 120.300 0.051 0.000 3.929 349 Y HA -0.247 4.305 4.550 0.003 0.000 0.225 349 Y C 1.327 177.200 175.900 -0.046 0.000 1.200 349 Y CA 0.248 58.316 58.100 -0.054 0.000 1.791 349 Y CB -2.243 36.194 38.460 -0.039 0.000 1.561 349 Y HN 0.564 nan 8.280 nan 0.000 0.657 350 Q N -0.284 119.556 119.800 0.068 0.000 2.376 350 Q HA 0.049 4.391 4.340 0.003 0.000 0.206 350 Q C 0.667 176.690 176.000 0.039 0.000 0.921 350 Q CA 0.327 56.163 55.803 0.056 0.000 0.911 350 Q CB 0.419 29.186 28.738 0.048 0.000 1.032 350 Q HN 0.526 nan 8.270 nan 0.000 0.510 351 E N 2.276 122.476 120.200 -0.001 0.000 2.383 351 E HA 0.011 4.363 4.350 0.003 0.000 0.264 351 E C -1.501 175.117 176.600 0.030 0.000 1.050 351 E CA -1.433 54.969 56.400 0.003 0.000 0.896 351 E CB 0.846 30.493 29.700 -0.089 0.000 0.982 351 E HN -0.008 nan 8.360 nan 0.000 0.424 352 P HA -0.105 nan 4.420 nan 0.000 0.216 352 P C 0.443 177.872 177.300 0.215 0.000 1.150 352 P CA 0.941 64.120 63.100 0.131 0.000 0.837 352 P CB 0.299 32.065 31.700 0.109 0.000 0.786 353 V N -0.382 119.618 119.914 0.143 0.000 2.384 353 V HA 0.530 4.652 4.120 0.003 0.000 0.287 353 V C 0.288 176.358 176.094 -0.041 0.000 1.020 353 V CA -0.060 62.342 62.300 0.169 0.000 0.850 353 V CB 1.230 33.175 31.823 0.203 0.000 0.987 353 V HN 0.111 nan 8.190 nan 0.000 0.436 354 T N 2.691 117.126 114.554 -0.197 0.000 2.665 354 T HA 0.274 4.626 4.350 0.003 0.000 0.303 354 T C -1.058 173.560 174.700 -0.137 0.000 1.334 354 T CA -0.636 61.326 62.100 -0.231 0.000 1.011 354 T CB 1.666 70.367 68.868 -0.278 0.000 1.573 354 T HN 0.557 nan 8.240 nan 0.000 0.492 355 N N 1.314 120.052 118.700 0.063 0.000 2.549 355 N HA 0.103 4.845 4.740 0.003 0.000 0.267 355 N C 1.055 176.423 175.510 -0.236 0.000 1.182 355 N CA 0.291 53.438 53.050 0.162 0.000 1.019 355 N CB -0.246 38.419 38.487 0.296 0.000 1.380 355 N HN 0.517 nan 8.380 nan 0.000 0.505 356 H N 1.767 120.511 119.070 -0.543 0.000 2.423 356 H HA -0.167 4.392 4.556 0.004 0.000 0.297 356 H C 1.060 176.072 175.328 -0.527 0.000 1.075 356 H CA 1.039 56.634 56.048 -0.755 0.000 1.342 356 H CB 0.062 29.027 29.762 -1.328 0.000 1.395 356 H HN 0.666 nan 8.280 nan 0.000 0.530 357 Y N 1.467 121.557 120.300 -0.350 0.000 2.097 357 Y HA -0.230 4.322 4.550 0.003 0.000 0.282 357 Y C 2.682 178.474 175.900 -0.180 0.000 1.152 357 Y CA 1.768 59.772 58.100 -0.160 0.000 1.136 357 Y CB -0.340 38.152 38.460 0.053 0.000 0.975 357 Y HN 0.127 nan 8.280 nan 0.000 0.498 358 A N 0.796 123.636 122.820 0.033 0.000 1.902 358 A HA -0.197 4.125 4.320 0.003 0.000 0.217 358 A C 2.386 179.757 177.584 -0.355 0.000 1.181 358 A CA 1.728 53.763 52.037 -0.004 0.000 0.623 358 A CB -0.893 18.325 19.000 0.363 0.000 0.818 358 A HN 0.585 nan 8.150 nan 0.000 0.443 359 R N -0.215 119.790 120.500 -0.825 0.000 2.080 359 R HA -0.136 4.206 4.340 0.003 0.000 0.236 359 R C 1.966 178.046 176.300 -0.366 0.000 1.137 359 R CA 2.065 57.603 56.100 -0.937 0.000 0.943 359 R CB -0.437 29.453 30.300 -0.683 0.000 0.846 359 R HN 0.533 nan 8.270 nan 0.000 0.431 360 I N 0.482 120.868 120.570 -0.308 0.000 2.226 360 I HA -0.284 3.888 4.170 0.003 0.000 0.245 360 I C 2.302 178.328 176.117 -0.153 0.000 1.100 360 I CA 1.237 62.419 61.300 -0.196 0.000 1.374 360 I CB -0.156 37.671 38.000 -0.289 0.000 1.057 360 I HN 0.245 nan 8.210 nan 0.000 0.413 361 I N -0.109 120.255 120.570 -0.342 0.000 2.202 361 I HA -0.310 3.862 4.170 0.003 0.000 0.242 361 I C 2.466 178.487 176.117 -0.159 0.000 1.091 361 I CA 1.562 62.659 61.300 -0.340 0.000 1.368 361 I CB -0.541 37.165 38.000 -0.490 0.000 1.058 361 I HN 0.215 nan 8.210 nan 0.000 0.410 362 H N 0.366 119.367 119.070 -0.116 0.000 2.387 362 H HA -0.119 4.439 4.556 0.003 0.000 0.299 362 H C 2.277 177.576 175.328 -0.047 0.000 1.099 362 H CA 1.576 57.605 56.048 -0.032 0.000 1.315 362 H CB -0.104 29.679 29.762 0.035 0.000 1.380 362 H HN 0.350 nan 8.280 nan 0.000 0.513 363 A N 0.039 122.867 122.820 0.013 0.000 2.019 363 A HA -0.166 4.156 4.320 0.003 0.000 0.219 363 A C 1.385 178.817 177.584 -0.254 0.000 1.164 363 A CA 1.440 53.401 52.037 -0.127 0.000 0.644 363 A CB -0.235 18.641 19.000 -0.208 0.000 0.805 363 A HN 0.548 nan 8.150 nan 0.000 0.449 364 H N -1.896 117.131 119.070 -0.071 0.000 2.586 364 H HA 0.235 4.793 4.556 0.003 0.000 0.273 364 H C -0.047 175.267 175.328 -0.022 0.000 0.997 364 H CA -0.048 55.968 56.048 -0.052 0.000 1.177 364 H CB 0.085 29.796 29.762 -0.085 0.000 1.471 364 H HN 0.332 nan 8.280 nan 0.000 0.538 365 M N 0.492 120.121 119.600 0.049 0.000 2.180 365 M HA 0.198 4.680 4.480 0.003 0.000 0.358 365 M C 1.504 177.818 176.300 0.023 0.000 1.233 365 M CA -0.216 55.100 55.300 0.027 0.000 1.114 365 M CB 1.282 33.874 32.600 -0.014 0.000 1.594 365 M HN 0.095 nan 8.290 nan 0.000 0.467 366 A N 3.029 125.862 122.820 0.021 0.000 1.917 366 A HA -0.182 4.140 4.320 0.003 0.000 0.219 366 A C 1.219 178.816 177.584 0.021 0.000 1.182 366 A CA 2.282 54.330 52.037 0.018 0.000 0.633 366 A CB -0.602 18.408 19.000 0.016 0.000 0.819 366 A HN 0.857 nan 8.150 nan 0.000 0.448 367 D N -2.828 117.589 120.400 0.028 0.000 2.340 367 D HA 0.309 4.951 4.640 0.003 0.000 0.217 367 D C 1.147 177.489 176.300 0.070 0.000 1.081 367 D CA 0.830 54.855 54.000 0.042 0.000 0.842 367 D CB -0.556 40.269 40.800 0.042 0.000 0.934 367 D HN 0.768 nan 8.370 nan 0.000 0.511 368 G N 0.215 109.060 108.800 0.075 0.000 2.189 368 G HA2 -0.344 3.618 3.960 0.003 0.000 0.267 368 G HA3 -0.344 3.618 3.960 0.003 0.000 0.267 368 G C 0.233 175.292 174.900 0.265 0.000 0.975 368 G CA 0.575 45.756 45.100 0.135 0.000 0.644 368 G HN 0.500 nan 8.290 nan 0.000 0.537 369 K N 0.349 120.852 120.400 0.171 0.000 2.098 369 K HA 0.809 5.131 4.320 0.003 0.000 0.258 369 K C 0.166 176.726 176.600 -0.066 0.000 0.973 369 K CA 0.092 56.486 56.287 0.178 0.000 0.898 369 K CB 1.914 34.486 32.500 0.119 0.000 1.057 369 K HN 0.879 nan 8.250 nan 0.000 0.447 370 A N 1.333 124.038 122.820 -0.192 0.000 2.586 370 A HA 0.387 4.709 4.320 0.003 0.000 0.291 370 A C -2.113 175.357 177.584 -0.190 0.000 1.062 370 A CA -0.686 51.143 52.037 -0.347 0.000 0.666 370 A CB 0.708 19.223 19.000 -0.808 0.000 1.281 370 A HN 0.614 nan 8.150 nan 0.000 0.421 371 Y N 1.345 121.591 120.300 -0.089 0.000 2.960 371 Y HA 0.431 4.983 4.550 0.003 0.000 0.343 371 Y C 1.413 177.322 175.900 0.014 0.000 1.106 371 Y CA -0.048 58.033 58.100 -0.032 0.000 1.221 371 Y CB 1.040 39.501 38.460 0.001 0.000 1.232 371 Y HN 0.851 nan 8.280 nan 0.000 0.577 372 G N 1.805 110.734 108.800 0.215 0.000 2.494 372 G HA2 0.028 3.990 3.960 0.003 0.000 0.216 372 G HA3 0.028 3.990 3.960 0.003 0.000 0.216 372 G C 0.063 175.303 174.900 0.568 0.000 1.140 372 G CA 0.431 45.744 45.100 0.356 0.000 0.801 372 G HN 0.436 nan 8.290 nan 0.000 0.536 373 F N -4.184 115.979 119.950 0.355 0.000 2.745 373 F HA 0.747 5.276 4.527 0.002 0.000 0.316 373 F C 0.993 176.938 175.800 0.242 0.000 1.155 373 F CA -0.921 57.236 58.000 0.263 0.000 0.937 373 F CB 1.020 40.178 39.000 0.264 0.000 1.361 373 F HN -0.043 nan 8.300 nan 0.000 0.472 374 A N 0.226 123.124 122.820 0.130 0.000 1.940 374 A HA -0.015 4.307 4.320 0.003 0.000 0.219 374 A C 0.923 178.375 177.584 -0.220 0.000 1.176 374 A CA 1.487 53.413 52.037 -0.184 0.000 0.631 374 A CB -0.918 17.816 19.000 -0.444 0.000 0.814 374 A HN 0.560 nan 8.150 nan 0.000 0.446 375 F N -0.068 119.928 119.950 0.077 0.000 2.837 375 F HA 0.223 4.749 4.527 -0.002 0.000 0.298 375 F C 1.024 176.639 175.800 -0.309 0.000 1.161 375 F CA -1.162 56.862 58.000 0.040 0.000 1.353 375 F CB 0.062 39.202 39.000 0.234 0.000 0.951 375 F HN 0.140 nan 8.300 nan 0.000 0.508 376 D N 0.909 120.915 120.400 -0.657 0.000 2.351 376 D HA -0.145 4.497 4.640 0.003 0.000 0.216 376 D C 1.769 177.942 176.300 -0.211 0.000 0.968 376 D CA 1.072 54.708 54.000 -0.608 0.000 0.899 376 D CB 0.016 40.502 40.800 -0.525 0.000 0.907 376 D HN 0.406 nan 8.370 nan 0.000 0.514 377 D N -0.429 119.893 120.400 -0.130 0.000 2.348 377 D HA -0.095 4.547 4.640 0.003 0.000 0.216 377 D C 0.681 176.899 176.300 -0.136 0.000 0.970 377 D CA -0.007 53.914 54.000 -0.133 0.000 0.889 377 D CB -0.182 40.610 40.800 -0.012 0.000 0.912 377 D HN -0.043 nan 8.370 nan 0.000 0.524 378 V N 1.202 121.109 119.914 -0.010 0.000 2.540 378 V HA 0.316 4.438 4.120 0.003 0.000 0.297 378 V C 1.781 177.902 176.094 0.045 0.000 1.024 378 V CA 0.976 63.273 62.300 -0.005 0.000 1.105 378 V CB 0.229 32.090 31.823 0.064 0.000 0.938 378 V HN 0.562 nan 8.190 nan 0.000 0.482 379 G N 4.310 113.107 108.800 -0.005 0.000 2.162 379 G HA2 -0.300 3.662 3.960 0.003 0.000 0.260 379 G HA3 -0.300 3.662 3.960 0.003 0.000 0.260 379 G C 0.203 174.943 174.900 -0.268 0.000 0.976 379 G CA 0.388 45.493 45.100 0.008 0.000 0.655 379 G HN 1.458 nan 8.290 nan 0.000 0.533 380 H N -1.687 117.238 119.070 -0.242 0.000 2.819 380 H HA -0.143 4.415 4.556 0.004 0.000 0.323 380 H C 0.867 176.010 175.328 -0.309 0.000 1.243 380 H CA 1.205 57.122 56.048 -0.218 0.000 1.163 380 H CB -1.621 28.049 29.762 -0.152 0.000 1.493 380 H HN 0.683 nan 8.280 nan 0.000 0.434 381 H N -0.022 119.105 119.070 0.095 0.000 2.592 381 H HA 0.084 4.642 4.556 0.003 0.000 0.279 381 H C 1.010 176.379 175.328 0.070 0.000 1.089 381 H CA 0.367 56.492 56.048 0.129 0.000 1.150 381 H CB 0.631 30.510 29.762 0.195 0.000 1.575 381 H HN 0.659 nan 8.280 nan 0.000 0.547 382 E N 1.372 121.541 120.200 -0.052 0.000 2.242 382 E HA 0.149 4.501 4.350 0.003 0.000 0.275 382 E C -0.235 176.258 176.600 -0.178 0.000 1.002 382 E CA -0.727 55.456 56.400 -0.362 0.000 0.841 382 E CB 1.341 30.452 29.700 -0.981 0.000 1.109 382 E HN 0.008 nan 8.360 nan 0.000 0.394 383 S N 3.663 119.271 115.700 -0.155 0.000 4.139 383 S HA 0.376 4.848 4.470 0.003 0.000 0.215 383 S C 0.136 174.814 174.600 0.130 0.000 1.390 383 S CA -0.762 57.447 58.200 0.016 0.000 0.885 383 S CB -0.755 62.453 63.200 0.014 0.000 1.560 383 S HN 0.499 nan 8.310 nan 0.000 0.449 384 L N 2.983 124.290 121.223 0.140 0.000 2.401 384 L HA 0.813 5.155 4.340 0.003 0.000 0.266 384 L C -0.847 176.146 176.870 0.204 0.000 0.991 384 L CA -0.941 54.044 54.840 0.242 0.000 0.818 384 L CB 2.074 44.330 42.059 0.329 0.000 1.321 384 L HN 0.424 nan 8.230 nan 0.000 0.413 385 V N 0.407 120.448 119.914 0.212 0.000 2.864 385 V HA 0.737 4.859 4.120 0.003 0.000 0.314 385 V C -1.295 174.903 176.094 0.173 0.000 1.073 385 V CA -0.489 61.907 62.300 0.161 0.000 0.956 385 V CB 1.656 33.538 31.823 0.099 0.000 1.023 385 V HN 0.991 nan 8.190 nan 0.000 0.435 386 H N 0.971 120.013 119.070 -0.045 0.000 2.996 386 H HA 0.803 5.362 4.556 0.005 0.000 0.368 386 H C -1.825 173.355 175.328 -0.247 0.000 1.185 386 H CA -0.033 55.857 56.048 -0.262 0.000 1.160 386 H CB 2.300 31.810 29.762 -0.421 0.000 1.820 386 H HN 1.032 nan 8.280 nan 0.000 0.547 387 D N 1.354 121.090 120.400 -1.107 0.000 2.753 387 D HA 0.354 4.996 4.640 0.003 0.000 0.224 387 D C 0.778 176.484 176.300 -0.990 0.000 1.213 387 D CA -0.092 53.340 54.000 -0.947 0.000 0.833 387 D CB 1.705 42.263 40.800 -0.404 0.000 1.607 387 D HN 0.714 nan 8.370 nan 0.000 0.463 388 G N 1.090 109.521 108.800 -0.614 0.000 2.572 388 G HA2 0.024 3.986 3.960 0.003 0.000 0.216 388 G HA3 0.024 3.986 3.960 0.003 0.000 0.216 388 G C 0.413 175.215 174.900 -0.163 0.000 1.133 388 G CA 0.223 45.149 45.100 -0.291 0.000 0.791 388 G HN 0.471 nan 8.290 nan 0.000 0.538 389 D N -0.025 120.275 120.400 -0.166 0.000 2.945 389 D HA 0.247 4.889 4.640 0.003 0.000 0.340 389 D C -2.575 173.669 176.300 -0.093 0.000 1.240 389 D CA -1.697 52.248 54.000 -0.093 0.000 0.749 389 D CB 1.068 41.830 40.800 -0.065 0.000 1.217 389 D HN 0.069 nan 8.370 nan 0.000 0.514 390 P HA 0.150 nan 4.420 nan 0.000 0.271 390 P C 0.446 177.716 177.300 -0.049 0.000 1.216 390 P CA -0.213 62.835 63.100 -0.087 0.000 0.776 390 P CB 1.525 33.176 31.700 -0.081 0.000 0.881 391 R N 1.328 121.801 120.500 -0.045 0.000 2.189 391 R HA 0.322 4.664 4.340 0.003 0.000 0.203 391 R C 1.139 177.424 176.300 -0.026 0.000 1.012 391 R CA 0.539 56.621 56.100 -0.031 0.000 1.015 391 R CB 0.265 30.547 30.300 -0.030 0.000 0.938 391 R HN 0.675 nan 8.270 nan 0.000 0.472 392 G N -0.544 108.239 108.800 -0.029 0.000 2.451 392 G HA2 0.581 4.543 3.960 0.003 0.000 0.292 392 G HA3 0.581 4.543 3.960 0.003 0.000 0.292 392 G C -2.003 172.881 174.900 -0.027 0.000 1.427 392 G CA -0.207 44.877 45.100 -0.026 0.000 0.792 392 G HN 0.173 nan 8.290 nan 0.000 0.498 393 A N -0.622 122.181 122.820 -0.029 0.000 2.532 393 A HA 1.005 5.327 4.320 0.003 0.000 0.290 393 A C -0.116 177.453 177.584 -0.025 0.000 1.143 393 A CA 0.138 52.160 52.037 -0.024 0.000 0.728 393 A CB 1.716 20.695 19.000 -0.034 0.000 1.317 393 A HN 2.276 nan 8.150 nan 0.000 0.414 394 S N -0.485 115.209 115.700 -0.011 0.000 2.549 394 S HA 0.737 5.209 4.470 0.003 0.000 0.280 394 S C -1.370 173.232 174.600 0.004 0.000 1.109 394 S CA -0.583 57.611 58.200 -0.011 0.000 0.905 394 S CB 1.478 64.675 63.200 -0.005 0.000 1.081 394 S HN 1.836 nan 8.310 nan 0.000 0.477 395 L N 1.563 122.776 121.223 -0.017 0.000 2.406 395 L HA 0.746 5.088 4.340 0.003 0.000 0.272 395 L C -1.058 175.779 176.870 -0.056 0.000 0.980 395 L CA 0.156 54.986 54.840 -0.016 0.000 0.831 395 L CB 1.982 44.005 42.059 -0.060 0.000 1.253 395 L HN 0.892 nan 8.230 nan 0.000 0.406 396 T N 5.992 120.530 114.554 -0.027 0.000 2.792 396 T HA 0.531 4.883 4.350 0.003 0.000 0.280 396 T C -0.629 174.013 174.700 -0.097 0.000 0.990 396 T CA -0.383 61.681 62.100 -0.059 0.000 0.960 396 T CB 1.045 69.900 68.868 -0.021 0.000 0.939 396 T HN 0.290 nan 8.240 nan 0.000 0.439 397 L N 4.560 125.674 121.223 -0.182 0.000 2.315 397 L HA 0.350 4.692 4.340 0.003 0.000 0.283 397 L C 0.530 177.373 176.870 -0.045 0.000 1.089 397 L CA -0.040 54.678 54.840 -0.204 0.000 0.833 397 L CB -0.036 41.874 42.059 -0.248 0.000 1.170 397 L HN 0.570 nan 8.230 nan 0.000 0.442 398 D N 5.208 125.577 120.400 -0.051 0.000 2.340 398 D HA 0.418 5.060 4.640 0.003 0.000 0.251 398 D C -2.232 174.008 176.300 -0.100 0.000 1.080 398 D CA -1.324 52.634 54.000 -0.071 0.000 0.971 398 D CB 1.036 41.773 40.800 -0.105 0.000 1.137 398 D HN 0.259 nan 8.370 nan 0.000 0.475 399 P HA 0.136 nan 4.420 nan 0.000 0.274 399 P C -0.275 176.956 177.300 -0.115 0.000 1.231 399 P CA -0.247 62.865 63.100 0.021 0.000 0.790 399 P CB 0.327 32.057 31.700 0.050 0.000 0.951 400 F N 0.872 120.714 119.950 -0.179 0.000 2.666 400 F HA 0.125 4.654 4.527 0.004 0.000 0.362 400 F C 1.212 177.022 175.800 0.015 0.000 1.190 400 F CA 0.045 57.883 58.000 -0.270 0.000 1.328 400 F CB -0.393 38.445 39.000 -0.269 0.000 1.682 400 F HN 0.220 nan 8.300 nan 0.000 0.623 401 D N 0.000 120.491 120.400 0.152 0.000 6.856 401 D HA 0.000 4.642 4.640 0.003 0.000 0.175 401 D CA 0.000 54.106 54.000 0.177 0.000 0.868 401 D CB 0.000 40.863 40.800 0.106 0.000 0.688 401 D HN 0.000 nan 8.370 nan 0.000 0.683