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 2j3o_1_C DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 176.948 177.300 -0.587 0.000 1.155 72 P CA 0.000 62.967 63.100 -0.222 0.000 0.800 72 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 73 c N 0.437 118.679 118.600 -0.596 0.000 2.413 73 c HA 0.025 4.594 4.570 -0.001 0.000 0.277 73 c C 1.025 174.863 174.090 -0.420 0.000 1.265 73 c CA 0.265 56.160 56.329 -0.723 0.000 1.752 73 c CB -1.261 41.072 42.510 -0.296 0.000 1.998 73 c HN 0.255 nan 8.230 nan 0.000 0.489 74 L N 2.780 123.852 121.223 -0.253 0.000 2.745 74 L HA 0.086 4.425 4.340 -0.001 0.000 0.273 74 L C 1.712 178.499 176.870 -0.139 0.000 1.156 74 L CA 2.254 57.003 54.840 -0.152 0.000 0.982 74 L CB -0.947 41.048 42.059 -0.107 0.000 1.295 74 L HN 0.766 nan 8.230 nan 0.000 0.483 75 T N -0.270 114.222 114.554 -0.104 0.000 6.157 75 T HA -0.182 4.168 4.350 -0.001 0.000 0.281 75 T C 0.766 175.422 174.700 -0.073 0.000 2.039 75 T CA 0.689 62.746 62.100 -0.072 0.000 3.312 75 T CB -2.149 66.686 68.868 -0.055 0.000 1.589 75 T HN 0.996 nan 8.240 nan 0.000 1.129 76 G N 2.117 110.832 108.800 -0.141 0.000 2.594 76 G HA2 0.534 4.493 3.960 -0.001 0.000 0.243 76 G HA3 0.534 4.493 3.960 -0.001 0.000 0.243 76 G C -1.916 173.032 174.900 0.080 0.000 1.229 76 G CA -0.778 44.275 45.100 -0.078 0.000 0.843 76 G HN 0.540 nan 8.290 nan 0.000 0.578 77 P HA 0.301 nan 4.420 nan 0.000 0.275 77 P C -0.155 177.206 177.300 0.101 0.000 1.228 77 P CA -0.443 62.706 63.100 0.082 0.000 0.786 77 P CB 1.706 33.419 31.700 0.023 0.000 0.927 78 R N 0.146 120.664 120.500 0.031 0.000 2.282 78 R HA 0.212 4.552 4.340 -0.001 0.000 0.195 78 R C 0.774 177.062 176.300 -0.020 0.000 0.909 78 R CA 0.590 56.703 56.100 0.023 0.000 1.039 78 R CB -0.024 30.280 30.300 0.006 0.000 1.015 78 R HN 0.674 nan 8.270 nan 0.000 0.513 79 T N -5.569 108.954 114.554 -0.051 0.000 2.769 79 T HA 0.145 4.494 4.350 -0.001 0.000 0.306 79 T C 0.622 175.252 174.700 -0.117 0.000 1.400 79 T CA -0.893 61.162 62.100 -0.075 0.000 1.007 79 T CB 0.929 69.750 68.868 -0.079 0.000 1.392 79 T HN -0.041 nan 8.240 nan 0.000 0.500 80 c N 0.560 119.080 118.600 -0.133 0.000 2.419 80 c HA 0.044 4.614 4.570 -0.001 0.000 0.281 80 c C 2.665 176.636 174.090 -0.198 0.000 1.336 80 c CA 0.969 57.185 56.329 -0.188 0.000 1.770 80 c CB -1.311 41.103 42.510 -0.158 0.000 1.929 80 c HN 1.043 nan 8.230 nan 0.000 0.509 81 K N 1.637 121.930 120.400 -0.179 0.000 2.063 81 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 81 K C 1.526 178.035 176.600 -0.152 0.000 1.048 81 K CA 1.741 57.918 56.287 -0.184 0.000 0.928 81 K CB -0.447 31.939 32.500 -0.189 0.000 0.713 81 K HN 0.391 nan 8.250 nan 0.000 0.442 82 D N 0.082 120.406 120.400 -0.126 0.000 2.144 82 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 82 D C 1.928 178.163 176.300 -0.109 0.000 0.984 82 D CA 1.015 54.957 54.000 -0.097 0.000 0.834 82 D CB -0.069 40.692 40.800 -0.065 0.000 0.955 82 D HN 0.197 nan 8.370 nan 0.000 0.465 83 L N 0.183 121.309 121.223 -0.162 0.000 2.056 83 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 83 L C 2.402 179.167 176.870 -0.175 0.000 1.078 83 L CA 0.439 55.153 54.840 -0.211 0.000 0.749 83 L CB -0.239 41.548 42.059 -0.453 0.000 0.901 83 L HN 0.060 nan 8.230 nan 0.000 0.433 84 L N -0.291 120.792 121.223 -0.234 0.000 2.046 84 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 84 L C 2.001 178.702 176.870 -0.282 0.000 1.077 84 L CA 1.871 56.535 54.840 -0.294 0.000 0.747 84 L CB -0.615 41.312 42.059 -0.220 0.000 0.896 84 L HN 0.197 nan 8.230 nan 0.000 0.432 85 D N -0.325 119.974 120.400 -0.168 0.000 2.178 85 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 85 D C 2.061 178.298 176.300 -0.104 0.000 0.980 85 D CA 1.063 54.995 54.000 -0.113 0.000 0.842 85 D CB -0.111 40.641 40.800 -0.080 0.000 0.948 85 D HN 0.405 nan 8.370 nan 0.000 0.472 86 R N -0.493 119.951 120.500 -0.093 0.000 2.313 86 R HA 0.189 4.529 4.340 -0.001 0.000 0.199 86 R C 0.912 177.139 176.300 -0.121 0.000 0.958 86 R CA 0.552 56.622 56.100 -0.050 0.000 1.047 86 R CB 0.451 30.771 30.300 0.034 0.000 0.955 86 R HN 0.142 nan 8.270 nan 0.000 0.481 87 G N 1.028 109.646 108.800 -0.303 0.000 2.145 87 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.176 87 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.176 87 G C -0.771 173.700 174.900 -0.716 0.000 1.013 87 G CA -0.565 44.223 45.100 -0.520 0.000 0.689 87 G HN 0.431 nan 8.290 nan 0.000 0.506 88 H N -0.570 118.121 119.070 -0.631 0.000 2.661 88 H HA 0.558 5.113 4.556 -0.001 0.000 0.290 88 H C 0.459 175.520 175.328 -0.446 0.000 1.082 88 H CA -0.606 55.227 56.048 -0.359 0.000 1.234 88 H CB 0.396 30.005 29.762 -0.255 0.000 1.387 88 H HN 0.162 nan 8.280 nan 0.000 0.476 89 F N 1.460 121.449 119.950 0.066 0.000 2.695 89 F HA 0.164 4.691 4.527 -0.000 0.000 0.303 89 F C -0.097 175.728 175.800 0.042 0.000 1.091 89 F CA -0.205 57.814 58.000 0.032 0.000 1.300 89 F CB 0.429 39.432 39.000 0.005 0.000 1.071 89 F HN 0.314 nan 8.300 nan 0.000 0.578 90 L N -0.017 121.335 121.223 0.216 0.000 2.307 90 L HA 0.358 4.698 4.340 -0.001 0.000 0.282 90 L C 0.525 177.482 176.870 0.145 0.000 1.051 90 L CA -0.479 54.459 54.840 0.164 0.000 0.804 90 L CB 1.321 43.473 42.059 0.155 0.000 1.197 90 L HN -0.195 nan 8.230 nan 0.000 0.431 91 S N 1.431 117.185 115.700 0.090 0.000 2.562 91 S HA 0.725 5.195 4.470 -0.001 0.000 0.281 91 S C 0.342 174.983 174.600 0.069 0.000 1.333 91 S CA 0.302 58.533 58.200 0.053 0.000 1.052 91 S CB 0.659 63.862 63.200 0.007 0.000 0.884 91 S HN 0.965 nan 8.310 nan 0.000 0.506 92 G N 1.612 110.435 108.800 0.039 0.000 2.327 92 G HA2 0.300 4.260 3.960 -0.001 0.000 0.291 92 G HA3 0.300 4.260 3.960 -0.001 0.000 0.291 92 G C -2.273 172.576 174.900 -0.085 0.000 1.290 92 G CA -1.103 43.994 45.100 -0.004 0.000 0.857 92 G HN 0.571 nan 8.290 nan 0.000 0.520 93 W N 0.659 121.908 121.300 -0.084 0.000 2.338 93 W HA 0.729 5.388 4.660 -0.001 0.000 0.307 93 W C 0.121 176.465 176.519 -0.292 0.000 1.167 93 W CA 0.142 57.422 57.345 -0.109 0.000 1.208 93 W CB 1.223 30.591 29.460 -0.153 0.000 1.228 93 W HN 0.585 nan 8.180 nan 0.000 0.499 94 H N -0.362 118.734 119.070 0.045 0.000 2.928 94 H HA 0.417 4.972 4.556 -0.001 0.000 0.371 94 H C -0.143 175.144 175.328 -0.068 0.000 1.186 94 H CA -1.044 54.974 56.048 -0.048 0.000 1.134 94 H CB 1.795 31.455 29.762 -0.170 0.000 1.824 94 H HN 0.207 nan 8.280 nan 0.000 0.554 95 T N 1.491 116.051 114.554 0.010 0.000 2.882 95 T HA 0.627 4.977 4.350 -0.001 0.000 0.287 95 T C 0.037 174.601 174.700 -0.227 0.000 0.992 95 T CA -0.566 61.456 62.100 -0.130 0.000 1.076 95 T CB -0.022 68.733 68.868 -0.188 0.000 0.961 95 T HN 0.553 nan 8.240 nan 0.000 0.490 96 I N 0.599 120.966 120.570 -0.338 0.000 3.239 96 I HA 0.677 4.846 4.170 -0.001 0.000 0.314 96 I C -1.758 174.015 176.117 -0.572 0.000 1.126 96 I CA -1.826 59.285 61.300 -0.316 0.000 0.973 96 I CB 2.071 39.991 38.000 -0.133 0.000 1.252 96 I HN 0.550 nan 8.210 nan 0.000 0.463 97 Y N 2.383 122.671 120.300 -0.020 0.000 2.338 97 Y HA 0.576 5.126 4.550 -0.001 0.000 0.328 97 Y C -0.155 175.734 175.900 -0.018 0.000 0.965 97 Y CA -0.624 57.467 58.100 -0.015 0.000 1.208 97 Y CB 1.526 39.977 38.460 -0.014 0.000 1.132 97 Y HN 0.330 nan 8.280 nan 0.000 0.469 98 L N 5.296 126.560 121.223 0.069 0.000 2.473 98 L HA 0.121 4.461 4.340 -0.001 0.000 0.268 98 L C -1.281 175.620 176.870 0.051 0.000 1.215 98 L CA -1.458 53.403 54.840 0.036 0.000 0.823 98 L CB 0.438 42.505 42.059 0.014 0.000 1.099 98 L HN 0.401 nan 8.230 nan 0.000 0.483 99 P HA -0.214 nan 4.420 nan 0.000 0.216 99 P C 0.572 177.888 177.300 0.026 0.000 1.154 99 P CA 1.421 64.529 63.100 0.015 0.000 0.865 99 P CB -0.022 31.672 31.700 -0.009 0.000 0.789 100 D N -2.596 117.823 120.400 0.032 0.000 2.324 100 D HA -0.013 4.627 4.640 -0.001 0.000 0.235 100 D C 0.495 176.825 176.300 0.050 0.000 1.095 100 D CA -0.319 53.703 54.000 0.036 0.000 0.871 100 D CB -1.125 39.698 40.800 0.038 0.000 0.906 100 D HN 0.131 nan 8.370 nan 0.000 0.522 101 c N -0.396 118.248 118.600 0.073 0.000 5.102 101 c HA -0.191 4.379 4.570 -0.001 0.000 0.236 101 c C 0.774 174.963 174.090 0.165 0.000 1.316 101 c CA 0.007 56.404 56.329 0.113 0.000 1.394 101 c CB -2.407 40.139 42.510 0.060 0.000 1.902 101 c HN 0.638 nan 8.230 nan 0.000 0.644 102 R N 2.198 122.762 120.500 0.106 0.000 2.449 102 R HA 0.277 4.617 4.340 -0.001 0.000 0.296 102 R C -2.052 174.283 176.300 0.057 0.000 1.047 102 R CA -0.366 55.783 56.100 0.081 0.000 1.018 102 R CB 0.643 30.969 30.300 0.044 0.000 0.962 102 R HN 0.374 nan 8.270 nan 0.000 0.428 103 P HA 0.066 nan 4.420 nan 0.000 0.276 103 P C -1.025 176.177 177.300 -0.164 0.000 1.230 103 P CA -0.028 62.949 63.100 -0.205 0.000 0.776 103 P CB 0.988 32.605 31.700 -0.138 0.000 0.888 104 L N 2.353 123.445 121.223 -0.218 0.000 2.408 104 L HA 0.381 4.721 4.340 -0.001 0.000 0.268 104 L C -0.309 176.493 176.870 -0.112 0.000 0.986 104 L CA -0.510 54.259 54.840 -0.119 0.000 0.820 104 L CB 2.479 44.490 42.059 -0.080 0.000 1.303 104 L HN 0.271 nan 8.230 nan 0.000 0.411 105 T N 3.695 118.222 114.554 -0.045 0.000 2.744 105 T HA 0.492 4.842 4.350 -0.001 0.000 0.291 105 T C -0.295 174.519 174.700 0.190 0.000 0.957 105 T CA -0.316 61.806 62.100 0.037 0.000 1.002 105 T CB 1.079 69.954 68.868 0.012 0.000 0.919 105 T HN 0.418 nan 8.240 nan 0.000 0.468 106 V N 2.257 122.273 119.914 0.170 0.000 3.074 106 V HA 0.777 4.897 4.120 -0.001 0.000 0.314 106 V C -0.723 175.170 176.094 -0.335 0.000 1.117 106 V CA -1.452 60.866 62.300 0.030 0.000 1.014 106 V CB 1.805 33.603 31.823 -0.042 0.000 1.057 106 V HN 0.601 nan 8.190 nan 0.000 0.438 107 L N 2.940 123.612 121.223 -0.917 0.000 2.281 107 L HA 0.596 4.936 4.340 -0.001 0.000 0.285 107 L C -0.148 176.458 176.870 -0.440 0.000 1.074 107 L CA 0.208 54.360 54.840 -1.147 0.000 0.817 107 L CB 0.003 41.268 42.059 -1.323 0.000 1.168 107 L HN 0.937 nan 8.230 nan 0.000 0.434 108 c N 4.051 122.473 118.600 -0.295 0.000 2.307 108 c HA 0.350 4.920 4.570 -0.001 0.000 0.340 108 c C 0.090 174.116 174.090 -0.107 0.000 1.275 108 c CA -0.803 55.428 56.329 -0.162 0.000 1.811 108 c CB 0.490 42.876 42.510 -0.207 0.000 2.372 108 c HN 0.732 nan 8.230 nan 0.000 0.531 109 D N 3.668 124.051 120.400 -0.029 0.000 2.428 109 D HA 0.229 4.869 4.640 -0.001 0.000 0.221 109 D C 0.615 176.955 176.300 0.067 0.000 1.123 109 D CA -0.307 53.701 54.000 0.013 0.000 0.869 109 D CB 0.687 41.496 40.800 0.015 0.000 1.032 109 D HN 0.339 nan 8.370 nan 0.000 0.506 110 M N 2.111 121.728 119.600 0.029 0.000 2.561 110 M HA 0.048 4.527 4.480 -0.001 0.000 0.238 110 M C 0.949 177.293 176.300 0.072 0.000 1.131 110 M CA 0.243 55.566 55.300 0.039 0.000 1.046 110 M CB -0.110 32.509 32.600 0.033 0.000 1.532 110 M HN 0.410 nan 8.290 nan 0.000 0.497 111 D N 0.014 120.448 120.400 0.058 0.000 2.995 111 D HA 0.040 4.679 4.640 -0.001 0.000 0.289 111 D C -0.132 176.179 176.300 0.018 0.000 1.116 111 D CA 0.689 54.706 54.000 0.028 0.000 0.994 111 D CB 0.512 41.304 40.800 -0.013 0.000 1.209 111 D HN 0.085 nan 8.370 nan 0.000 0.458 112 T N 2.257 116.801 114.554 -0.017 0.000 2.891 112 T HA -0.057 4.293 4.350 -0.001 0.000 0.296 112 T C 0.088 174.823 174.700 0.059 0.000 1.025 112 T CA 0.488 62.538 62.100 -0.084 0.000 1.149 112 T CB 0.242 68.971 68.868 -0.232 0.000 1.007 112 T HN 0.180 nan 8.240 nan 0.000 0.528 113 D N 1.790 122.180 120.400 -0.015 0.000 2.704 113 D HA -0.213 4.426 4.640 -0.001 0.000 0.232 113 D C 1.232 177.640 176.300 0.180 0.000 1.183 113 D CA 1.960 56.001 54.000 0.069 0.000 0.647 113 D CB -1.339 39.513 40.800 0.086 0.000 1.013 113 D HN 1.161 nan 8.370 nan 0.000 0.415 114 G N -1.386 107.468 108.800 0.090 0.000 2.205 114 G HA2 0.046 4.005 3.960 -0.001 0.000 0.261 114 G HA3 0.046 4.005 3.960 -0.001 0.000 0.261 114 G C 1.271 176.203 174.900 0.054 0.000 0.980 114 G CA 0.739 45.874 45.100 0.057 0.000 0.632 114 G HN 1.816 nan 8.290 nan 0.000 0.533 115 G N -1.277 107.606 108.800 0.138 0.000 2.828 115 G HA2 0.459 4.419 3.960 -0.001 0.000 0.463 115 G HA3 0.459 4.419 3.960 -0.001 0.000 0.463 115 G C 1.498 176.336 174.900 -0.103 0.000 1.394 115 G CA 1.187 46.348 45.100 0.101 0.000 0.862 115 G HN 2.564 nan 8.290 nan 0.000 0.540 116 G N -2.313 106.423 108.800 -0.106 0.000 2.137 116 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.237 116 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.237 116 G C 0.278 175.015 174.900 -0.272 0.000 1.002 116 G CA 0.944 45.907 45.100 -0.229 0.000 0.702 116 G HN 1.530 nan 8.290 nan 0.000 0.515 117 W N 0.548 121.789 121.300 -0.098 0.000 2.365 117 W HA 0.611 5.271 4.660 -0.001 0.000 0.316 117 W C 0.582 177.039 176.519 -0.103 0.000 1.164 117 W CA -0.439 56.853 57.345 -0.088 0.000 1.204 117 W CB 1.256 30.661 29.460 -0.093 0.000 1.213 117 W HN 0.049 nan 8.180 nan 0.000 0.539 118 T N 2.992 117.646 114.554 0.166 0.000 2.744 118 T HA 0.355 4.705 4.350 -0.001 0.000 0.291 118 T C -0.331 174.427 174.700 0.096 0.000 0.957 118 T CA -0.580 61.566 62.100 0.077 0.000 1.002 118 T CB 0.620 69.525 68.868 0.062 0.000 0.919 118 T HN 0.084 nan 8.240 nan 0.000 0.468 119 V N 5.658 125.579 119.914 0.012 0.000 2.383 119 V HA 0.288 4.407 4.120 -0.001 0.000 0.275 119 V C 0.464 176.612 176.094 0.089 0.000 1.036 119 V CA -0.478 61.795 62.300 -0.046 0.000 0.889 119 V CB 0.331 32.118 31.823 -0.060 0.000 0.985 119 V HN 0.973 nan 8.190 nan 0.000 0.459 120 F N 1.459 121.382 119.950 -0.045 0.000 2.704 120 F HA 0.480 5.007 4.527 -0.001 0.000 0.304 120 F C 0.512 176.083 175.800 -0.381 0.000 1.094 120 F CA -0.146 57.784 58.000 -0.118 0.000 1.275 120 F CB 0.362 39.197 39.000 -0.274 0.000 1.073 120 F HN 0.427 nan 8.300 nan 0.000 0.586 121 Q N 1.957 121.344 119.800 -0.688 0.000 2.271 121 Q HA 0.445 4.785 4.340 -0.001 0.000 0.268 121 Q C -1.686 173.944 176.000 -0.617 0.000 1.021 121 Q CA -0.471 55.012 55.803 -0.533 0.000 0.802 121 Q CB 2.680 31.424 28.738 0.010 0.000 1.282 121 Q HN 0.541 nan 8.270 nan 0.000 0.431 122 R N 2.826 122.911 120.500 -0.692 0.000 2.538 122 R HA 0.517 4.856 4.340 -0.001 0.000 0.292 122 R C -1.210 175.021 176.300 -0.115 0.000 1.008 122 R CA -0.552 55.335 56.100 -0.355 0.000 0.896 122 R CB 1.122 31.261 30.300 -0.268 0.000 1.187 122 R HN 0.470 nan 8.270 nan 0.000 0.440 123 R N 3.324 123.773 120.500 -0.084 0.000 2.534 123 R HA 0.439 4.779 4.340 -0.001 0.000 0.301 123 R C -0.470 175.878 176.300 0.080 0.000 0.961 123 R CA -0.682 55.407 56.100 -0.018 0.000 0.871 123 R CB 1.983 32.251 30.300 -0.052 0.000 1.170 123 R HN 0.486 nan 8.270 nan 0.000 0.446 124 V N 0.945 120.928 119.914 0.115 0.000 3.213 124 V HA -0.020 4.100 4.120 -0.001 0.000 0.260 124 V C -0.206 175.908 176.094 0.032 0.000 1.663 124 V CA 1.076 63.429 62.300 0.089 0.000 1.026 124 V CB 0.694 32.553 31.823 0.060 0.000 0.874 124 V HN 0.867 nan 8.190 nan 0.000 0.410 125 D N -1.643 118.596 120.400 -0.267 0.000 2.520 125 D HA 0.199 4.839 4.640 -0.001 0.000 0.386 125 D C 1.269 177.007 176.300 -0.936 0.000 1.267 125 D CA 1.021 54.742 54.000 -0.465 0.000 0.958 125 D CB 0.308 41.026 40.800 -0.135 0.000 1.462 125 D HN 0.665 nan 8.370 nan 0.000 0.438 126 G N 0.729 108.795 108.800 -1.224 0.000 2.176 126 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.253 126 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.253 126 G C 1.215 176.006 174.900 -0.182 0.000 0.979 126 G CA 1.021 45.665 45.100 -0.760 0.000 0.641 126 G HN 0.968 nan 8.290 nan 0.000 0.530 127 S N -1.202 114.428 115.700 -0.117 0.000 2.481 127 S HA 0.420 4.890 4.470 -0.001 0.000 0.231 127 S C 0.885 175.542 174.600 0.094 0.000 0.996 127 S CA 1.041 59.244 58.200 0.006 0.000 0.942 127 S CB 0.446 63.654 63.200 0.014 0.000 0.768 127 S HN 0.971 nan 8.310 nan 0.000 0.520 128 V N 1.948 121.975 119.914 0.189 0.000 2.628 128 V HA 0.444 4.564 4.120 -0.001 0.000 0.306 128 V C -0.787 175.529 176.094 0.369 0.000 1.045 128 V CA -0.994 61.466 62.300 0.267 0.000 0.905 128 V CB 1.817 33.852 31.823 0.354 0.000 0.997 128 V HN 0.234 nan 8.190 nan 0.000 0.436 129 D N 1.888 122.434 120.400 0.243 0.000 2.295 129 D HA 0.296 4.935 4.640 -0.001 0.000 0.248 129 D C 0.003 176.440 176.300 0.229 0.000 1.154 129 D CA 0.028 54.176 54.000 0.248 0.000 0.857 129 D CB 0.949 41.820 40.800 0.117 0.000 1.117 129 D HN 0.339 nan 8.370 nan 0.000 0.468 130 F N 2.452 122.545 119.950 0.238 0.000 2.695 130 F HA 0.129 4.655 4.527 -0.001 0.000 0.303 130 F C 0.445 176.445 175.800 0.334 0.000 1.091 130 F CA -0.384 57.824 58.000 0.347 0.000 1.300 130 F CB -0.060 39.200 39.000 0.434 0.000 1.071 130 F HN 0.418 nan 8.300 nan 0.000 0.578 131 Y N 3.230 123.655 120.300 0.209 0.000 2.623 131 Y HA 0.317 4.867 4.550 -0.001 0.000 0.341 131 Y C 0.167 176.100 175.900 0.055 0.000 1.292 131 Y CA -0.840 57.347 58.100 0.144 0.000 1.840 131 Y CB -0.789 37.731 38.460 0.100 0.000 1.865 131 Y HN -0.189 nan 8.280 nan 0.000 0.440 132 R N 1.613 122.119 120.500 0.010 0.000 2.832 132 R HA 0.258 4.598 4.340 -0.001 0.000 0.271 132 R C -0.171 176.127 176.300 -0.004 0.000 0.996 132 R CA -0.865 55.141 56.100 -0.157 0.000 0.977 132 R CB 0.872 30.821 30.300 -0.585 0.000 1.168 132 R HN 0.539 nan 8.270 nan 0.000 0.482 133 D N -0.265 120.116 120.400 -0.032 0.000 2.393 133 D HA -0.082 4.558 4.640 -0.001 0.000 0.246 133 D C 0.994 177.449 176.300 0.258 0.000 1.275 133 D CA -0.492 53.558 54.000 0.082 0.000 0.979 133 D CB 0.590 41.424 40.800 0.056 0.000 1.101 133 D HN 0.510 nan 8.370 nan 0.000 0.505 134 W N 0.215 121.580 121.300 0.109 0.000 2.358 134 W HA -0.183 4.477 4.660 -0.000 0.000 0.303 134 W C 1.806 178.454 176.519 0.213 0.000 1.208 134 W CA 1.860 59.320 57.345 0.192 0.000 1.274 134 W CB -0.411 29.141 29.460 0.153 0.000 1.138 134 W HN 0.508 nan 8.180 nan 0.000 0.515 135 A N 0.442 123.461 122.820 0.332 0.000 1.940 135 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 135 A C 1.935 179.583 177.584 0.108 0.000 1.176 135 A CA 2.520 54.680 52.037 0.206 0.000 0.631 135 A CB -1.225 17.882 19.000 0.178 0.000 0.814 135 A HN 0.299 nan 8.150 nan 0.000 0.446 136 T N -1.918 112.689 114.554 0.088 0.000 2.857 136 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 136 T C 1.627 176.399 174.700 0.120 0.000 1.048 136 T CA 1.327 63.444 62.100 0.027 0.000 1.139 136 T CB -0.351 68.419 68.868 -0.163 0.000 0.874 136 T HN 0.534 nan 8.240 nan 0.000 0.455 137 Y N 1.467 121.809 120.300 0.071 0.000 2.509 137 Y HA 0.074 4.624 4.550 -0.001 0.000 0.293 137 Y C 2.404 178.273 175.900 -0.052 0.000 1.133 137 Y CA 0.720 58.879 58.100 0.097 0.000 1.283 137 Y CB 0.016 38.428 38.460 -0.080 0.000 1.001 137 Y HN 0.066 nan 8.280 nan 0.000 0.555 138 K N 0.722 121.103 120.400 -0.032 0.000 2.007 138 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 138 K C 1.900 178.497 176.600 -0.006 0.000 1.047 138 K CA 1.859 58.073 56.287 -0.123 0.000 0.937 138 K CB -0.071 32.405 32.500 -0.041 0.000 0.718 138 K HN 0.495 nan 8.250 nan 0.000 0.438 139 Q N -0.457 119.377 119.800 0.058 0.000 2.302 139 Q HA 0.164 4.503 4.340 -0.001 0.000 0.202 139 Q C 0.455 176.499 176.000 0.074 0.000 0.936 139 Q CA 0.592 56.432 55.803 0.062 0.000 0.886 139 Q CB 0.372 29.150 28.738 0.066 0.000 0.986 139 Q HN 0.322 nan 8.270 nan 0.000 0.487 140 G N 1.092 109.977 108.800 0.142 0.000 2.619 140 G HA2 0.081 4.041 3.960 -0.001 0.000 0.686 140 G HA3 0.081 4.041 3.960 -0.001 0.000 0.686 140 G C -0.748 174.262 174.900 0.183 0.000 1.256 140 G CA -0.489 44.693 45.100 0.136 0.000 0.826 140 G HN 0.554 nan 8.290 nan 0.000 0.619 141 F N -1.465 118.481 119.950 -0.007 0.000 2.741 141 F HA 0.920 5.447 4.527 -0.001 0.000 0.311 141 F C 0.654 176.441 175.800 -0.022 0.000 1.149 141 F CA -0.011 57.942 58.000 -0.079 0.000 0.930 141 F CB 1.150 40.023 39.000 -0.212 0.000 1.312 141 F HN 2.490 nan 8.300 nan 0.000 0.450 142 G N 0.590 109.501 108.800 0.185 0.000 2.384 142 G HA2 0.386 4.345 3.960 -0.001 0.000 0.204 142 G HA3 0.386 4.345 3.960 -0.001 0.000 0.204 142 G C -1.457 173.501 174.900 0.097 0.000 1.237 142 G CA -0.401 44.792 45.100 0.156 0.000 1.060 142 G HN 1.560 nan 8.290 nan 0.000 0.514 143 S N -1.313 114.464 115.700 0.128 0.000 2.536 143 S HA 0.642 5.112 4.470 -0.001 0.000 0.287 143 S C 1.182 175.755 174.600 -0.045 0.000 1.101 143 S CA -0.055 58.147 58.200 0.004 0.000 0.950 143 S CB 1.740 64.958 63.200 0.030 0.000 1.056 143 S HN 0.735 nan 8.310 nan 0.000 0.481 144 R N 2.393 122.668 120.500 -0.376 0.000 2.237 144 R HA 0.078 4.418 4.340 -0.001 0.000 0.219 144 R C 1.240 177.477 176.300 -0.105 0.000 1.080 144 R CA 1.066 56.764 56.100 -0.670 0.000 0.995 144 R CB -0.353 29.019 30.300 -1.546 0.000 0.875 144 R HN 0.618 nan 8.270 nan 0.000 0.462 145 L N -1.263 119.931 121.223 -0.047 0.000 2.554 145 L HA 0.144 4.484 4.340 -0.001 0.000 0.226 145 L C 1.457 178.414 176.870 0.145 0.000 1.137 145 L CA 0.503 55.377 54.840 0.056 0.000 0.863 145 L CB 0.081 42.145 42.059 0.010 0.000 0.985 145 L HN 0.281 nan 8.230 nan 0.000 0.451 146 G N -0.685 108.239 108.800 0.208 0.000 3.394 146 G HA2 0.167 4.127 3.960 -0.001 0.000 0.153 146 G HA3 0.167 4.127 3.960 -0.001 0.000 0.153 146 G C -0.689 174.425 174.900 0.357 0.000 1.355 146 G CA -0.376 44.867 45.100 0.239 0.000 1.281 146 G HN 0.106 nan 8.290 nan 0.000 0.738 147 E N 0.201 120.601 120.200 0.332 0.000 2.204 147 E HA 0.600 4.950 4.350 -0.001 0.000 0.276 147 E C -1.207 175.699 176.600 0.509 0.000 0.974 147 E CA -0.559 56.078 56.400 0.394 0.000 0.815 147 E CB 2.023 31.963 29.700 0.400 0.000 1.119 147 E HN 0.457 nan 8.360 nan 0.000 0.393 148 F N -0.697 119.457 119.950 0.340 0.000 2.741 148 F HA 0.504 5.030 4.527 -0.001 0.000 0.311 148 F C -2.107 173.743 175.800 0.085 0.000 1.149 148 F CA -1.207 56.842 58.000 0.083 0.000 0.930 148 F CB 1.232 40.292 39.000 0.099 0.000 1.312 148 F HN 0.520 nan 8.300 nan 0.000 0.450 149 W N 5.880 126.908 121.300 -0.453 0.000 2.619 149 W HA 0.370 5.030 4.660 -0.001 0.000 0.327 149 W C -0.400 176.089 176.519 -0.050 0.000 1.027 149 W CA -0.897 56.236 57.345 -0.354 0.000 1.233 149 W CB 2.070 31.039 29.460 -0.818 0.000 1.370 149 W HN 0.879 nan 8.180 nan 0.000 0.453 150 L N 4.721 125.884 121.223 -0.101 0.000 2.187 150 L HA 0.011 4.351 4.340 -0.001 0.000 0.213 150 L C 0.908 177.705 176.870 -0.122 0.000 1.100 150 L CA 2.231 57.083 54.840 0.019 0.000 0.765 150 L CB -0.401 41.690 42.059 0.053 0.000 0.904 150 L HN 0.735 nan 8.230 nan 0.000 0.437 151 G N -1.110 107.520 108.800 -0.284 0.000 3.014 151 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.683 151 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.683 151 G C -0.072 174.718 174.900 -0.185 0.000 1.271 151 G CA -0.249 44.809 45.100 -0.069 0.000 0.843 151 G HN 0.042 nan 8.290 nan 0.000 0.612 152 N N 0.687 119.273 118.700 -0.190 0.000 2.120 152 N HA -0.082 4.658 4.740 -0.001 0.000 0.188 152 N C 1.689 176.989 175.510 -0.350 0.000 1.024 152 N CA 1.495 54.198 53.050 -0.579 0.000 0.852 152 N CB -0.069 37.483 38.487 -1.559 0.000 1.003 152 N HN 0.645 nan 8.380 nan 0.000 0.424 153 D N 0.889 121.214 120.400 -0.126 0.000 2.123 153 D HA -0.098 4.542 4.640 -0.001 0.000 0.196 153 D C 1.501 177.842 176.300 0.069 0.000 0.992 153 D CA 0.825 54.886 54.000 0.102 0.000 0.833 153 D CB -0.312 40.557 40.800 0.116 0.000 0.954 153 D HN 0.228 nan 8.370 nan 0.000 0.455 154 N N 0.477 119.165 118.700 -0.020 0.000 2.106 154 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 154 N C 2.141 177.608 175.510 -0.071 0.000 1.029 154 N CA 0.421 53.449 53.050 -0.037 0.000 0.848 154 N CB -0.384 38.070 38.487 -0.056 0.000 1.007 154 N HN 0.243 nan 8.380 nan 0.000 0.423 155 I N 0.876 121.352 120.570 -0.157 0.000 2.163 155 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 155 I C 2.477 178.541 176.117 -0.089 0.000 1.085 155 I CA 1.227 62.397 61.300 -0.217 0.000 1.347 155 I CB -0.399 37.340 38.000 -0.435 0.000 1.044 155 I HN 0.346 nan 8.210 nan 0.000 0.408 156 H N 1.221 120.236 119.070 -0.091 0.000 2.289 156 H HA -0.238 4.318 4.556 -0.001 0.000 0.296 156 H C 2.216 177.531 175.328 -0.022 0.000 1.091 156 H CA 1.862 57.898 56.048 -0.021 0.000 1.274 156 H CB 0.130 29.943 29.762 0.084 0.000 1.364 156 H HN 0.367 nan 8.280 nan 0.000 0.490 157 A N 1.131 123.890 122.820 -0.102 0.000 1.978 157 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 157 A C 2.719 180.215 177.584 -0.146 0.000 1.170 157 A CA 1.208 53.147 52.037 -0.164 0.000 0.636 157 A CB -0.756 18.228 19.000 -0.027 0.000 0.810 157 A HN 0.472 nan 8.150 nan 0.000 0.448 158 L N -0.525 120.637 121.223 -0.101 0.000 2.313 158 L HA -0.068 4.271 4.340 -0.001 0.000 0.214 158 L C 2.256 179.087 176.870 -0.064 0.000 1.119 158 L CA 1.589 56.392 54.840 -0.062 0.000 0.809 158 L CB -0.057 41.986 42.059 -0.026 0.000 0.933 158 L HN 0.658 nan 8.230 nan 0.000 0.449 159 T N -5.848 108.639 114.554 -0.112 0.000 3.040 159 T HA 0.295 4.644 4.350 -0.001 0.000 0.266 159 T C 1.563 176.175 174.700 -0.147 0.000 1.005 159 T CA 0.361 62.406 62.100 -0.092 0.000 0.906 159 T CB 0.542 69.362 68.868 -0.079 0.000 1.082 159 T HN 0.109 nan 8.240 nan 0.000 0.531 160 A N 1.231 123.901 122.820 -0.250 0.000 1.873 160 A HA 0.132 4.452 4.320 -0.001 0.000 0.215 160 A C 1.456 178.964 177.584 -0.127 0.000 1.186 160 A CA 0.972 52.852 52.037 -0.261 0.000 0.616 160 A CB -0.370 18.345 19.000 -0.474 0.000 0.823 160 A HN 0.497 nan 8.150 nan 0.000 0.442 161 Q N -0.979 118.757 119.800 -0.106 0.000 2.368 161 Q HA 0.503 4.842 4.340 -0.001 0.000 0.263 161 Q C -0.060 175.912 176.000 -0.045 0.000 1.009 161 Q CA 0.583 56.349 55.803 -0.061 0.000 0.818 161 Q CB 0.774 29.481 28.738 -0.052 0.000 1.239 161 Q HN 1.193 nan 8.270 nan 0.000 0.464 162 G N 1.721 110.501 108.800 -0.033 0.000 2.409 162 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.421 162 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.421 162 G C -1.127 173.763 174.900 -0.016 0.000 1.259 162 G CA -0.468 44.618 45.100 -0.024 0.000 1.011 162 G HN 0.582 nan 8.290 nan 0.000 0.497 163 T N 1.353 115.903 114.554 -0.006 0.000 2.963 163 T HA 0.633 4.983 4.350 -0.001 0.000 0.328 163 T C -0.082 174.635 174.700 0.028 0.000 1.048 163 T CA -0.010 62.097 62.100 0.013 0.000 1.033 163 T CB 1.216 70.093 68.868 0.016 0.000 1.010 163 T HN 0.787 nan 8.240 nan 0.000 0.469 164 S N 3.591 119.327 115.700 0.061 0.000 2.499 164 S HA 0.290 4.760 4.470 -0.001 0.000 0.279 164 S C 0.539 175.244 174.600 0.175 0.000 1.219 164 S CA -0.992 57.268 58.200 0.101 0.000 1.062 164 S CB 0.684 63.972 63.200 0.146 0.000 0.978 164 S HN 0.799 nan 8.310 nan 0.000 0.489 165 E N 2.099 122.398 120.200 0.165 0.000 2.314 165 E HA 0.546 4.896 4.350 -0.001 0.000 0.262 165 E C -0.803 176.040 176.600 0.406 0.000 1.093 165 E CA -0.875 55.685 56.400 0.268 0.000 0.908 165 E CB 0.750 30.587 29.700 0.228 0.000 1.091 165 E HN 0.369 nan 8.360 nan 0.000 0.425 166 L N 0.892 122.356 121.223 0.402 0.000 2.362 166 L HA 0.484 4.824 4.340 -0.001 0.000 0.275 166 L C -0.837 176.164 176.870 0.218 0.000 0.998 166 L CA -0.526 54.480 54.840 0.276 0.000 0.820 166 L CB 1.745 43.836 42.059 0.053 0.000 1.270 166 L HN 0.595 nan 8.230 nan 0.000 0.415 167 R N 2.489 122.946 120.500 -0.072 0.000 2.562 167 R HA 0.689 5.029 4.340 -0.001 0.000 0.298 167 R C -1.219 174.920 176.300 -0.269 0.000 0.961 167 R CA -0.510 55.410 56.100 -0.300 0.000 0.881 167 R CB 1.821 31.522 30.300 -0.999 0.000 1.159 167 R HN 0.763 nan 8.270 nan 0.000 0.450 168 T N 2.875 117.318 114.554 -0.185 0.000 2.791 168 T HA 0.258 4.607 4.350 -0.001 0.000 0.288 168 T C -1.089 173.410 174.700 -0.336 0.000 0.999 168 T CA -0.805 61.123 62.100 -0.286 0.000 0.952 168 T CB 1.112 69.766 68.868 -0.356 0.000 0.938 168 T HN 0.397 nan 8.240 nan 0.000 0.444 169 D N 3.253 123.463 120.400 -0.316 0.000 2.193 169 D HA 0.503 5.142 4.640 -0.001 0.000 0.244 169 D C -0.359 175.741 176.300 -0.334 0.000 1.064 169 D CA -0.298 53.568 54.000 -0.224 0.000 0.845 169 D CB 1.875 42.660 40.800 -0.026 0.000 1.148 169 D HN 0.356 nan 8.370 nan 0.000 0.464 170 L N 1.390 122.339 121.223 -0.456 0.000 2.386 170 L HA 0.536 4.876 4.340 -0.001 0.000 0.271 170 L C -0.735 175.951 176.870 -0.306 0.000 0.993 170 L CA -1.021 53.449 54.840 -0.617 0.000 0.819 170 L CB 2.369 43.673 42.059 -1.259 0.000 1.294 170 L HN -0.011 nan 8.230 nan 0.000 0.414 171 V N 0.835 120.669 119.914 -0.133 0.000 2.525 171 V HA 0.310 4.429 4.120 -0.001 0.000 0.299 171 V C -0.577 175.623 176.094 0.177 0.000 1.034 171 V CA -0.841 61.491 62.300 0.054 0.000 0.863 171 V CB 1.747 33.587 31.823 0.029 0.000 0.999 171 V HN 0.829 nan 8.190 nan 0.000 0.423 172 D N 2.795 123.334 120.400 0.231 0.000 2.447 172 D HA 0.238 4.878 4.640 -0.001 0.000 0.265 172 D C 0.610 176.982 176.300 0.120 0.000 1.250 172 D CA -0.390 53.768 54.000 0.264 0.000 1.046 172 D CB 0.625 41.492 40.800 0.110 0.000 1.095 172 D HN 0.247 nan 8.370 nan 0.000 0.555 173 F N -1.173 118.941 119.950 0.272 0.000 2.615 173 F HA 0.129 4.656 4.527 -0.001 0.000 0.297 173 F C 1.821 177.697 175.800 0.127 0.000 1.124 173 F CA 0.292 58.397 58.000 0.176 0.000 1.451 173 F CB -0.099 38.989 39.000 0.146 0.000 1.103 173 F HN 0.239 nan 8.300 nan 0.000 0.569 174 E N -0.241 120.119 120.200 0.268 0.000 2.512 174 E HA -0.077 4.273 4.350 -0.001 0.000 0.195 174 E C 0.044 176.704 176.600 0.100 0.000 1.083 174 E CA 0.374 56.864 56.400 0.151 0.000 0.873 174 E CB -0.485 29.276 29.700 0.103 0.000 0.897 174 E HN 0.082 nan 8.360 nan 0.000 0.514 175 D N 0.369 120.824 120.400 0.092 0.000 2.981 175 D HA -0.170 4.470 4.640 -0.001 0.000 0.223 175 D C -0.887 175.454 176.300 0.068 0.000 1.151 175 D CA 0.453 54.489 54.000 0.060 0.000 0.827 175 D CB -1.220 39.608 40.800 0.047 0.000 1.101 175 D HN 0.279 nan 8.370 nan 0.000 0.426 176 N N 0.527 119.272 118.700 0.074 0.000 2.499 176 N HA 0.196 4.936 4.740 -0.001 0.000 0.281 176 N C -0.195 175.388 175.510 0.121 0.000 1.098 176 N CA -0.123 52.976 53.050 0.080 0.000 0.979 176 N CB 0.842 39.351 38.487 0.037 0.000 1.121 176 N HN 0.188 nan 8.380 nan 0.000 0.466 177 Y N 1.408 121.702 120.300 -0.010 0.000 2.342 177 Y HA 0.296 4.846 4.550 -0.001 0.000 0.334 177 Y C -0.593 175.298 175.900 -0.016 0.000 1.067 177 Y CA -0.361 57.721 58.100 -0.029 0.000 1.128 177 Y CB 0.963 39.402 38.460 -0.034 0.000 1.200 177 Y HN 0.437 nan 8.280 nan 0.000 0.464 178 Q N 5.686 124.995 119.800 -0.819 0.000 2.416 178 Q HA 0.513 4.852 4.340 -0.001 0.000 0.281 178 Q C -1.714 173.762 176.000 -0.874 0.000 1.067 178 Q CA -0.902 54.465 55.803 -0.727 0.000 0.809 178 Q CB 2.914 31.418 28.738 -0.391 0.000 1.418 178 Q HN 0.668 nan 8.270 nan 0.000 0.411 179 F N -0.847 118.663 119.950 -0.735 0.000 2.675 179 F HA 0.991 5.517 4.527 -0.001 0.000 0.324 179 F C -1.666 173.926 175.800 -0.347 0.000 1.106 179 F CA -1.279 56.375 58.000 -0.576 0.000 0.970 179 F CB 1.362 40.096 39.000 -0.443 0.000 1.385 179 F HN 0.558 nan 8.300 nan 0.000 0.489 180 A N 2.033 124.724 122.820 -0.215 0.000 2.437 180 A HA 0.659 4.978 4.320 -0.001 0.000 0.293 180 A C -1.638 175.946 177.584 -0.001 0.000 1.038 180 A CA -0.802 51.154 52.037 -0.136 0.000 0.708 180 A CB 1.583 20.657 19.000 0.124 0.000 1.251 180 A HN 0.888 nan 8.150 nan 0.000 0.409 181 K N 1.813 122.094 120.400 -0.197 0.000 2.345 181 K HA 0.686 5.006 4.320 -0.001 0.000 0.255 181 K C -1.919 174.479 176.600 -0.337 0.000 0.934 181 K CA -0.411 55.822 56.287 -0.090 0.000 0.801 181 K CB 1.269 33.805 32.500 0.060 0.000 1.137 181 K HN 0.683 nan 8.250 nan 0.000 0.424 182 Y N 1.427 121.802 120.300 0.125 0.000 2.485 182 Y HA 0.342 4.891 4.550 -0.000 0.000 0.345 182 Y C 1.168 177.156 175.900 0.147 0.000 0.998 182 Y CA -0.930 57.262 58.100 0.154 0.000 1.059 182 Y CB 1.740 40.341 38.460 0.235 0.000 1.234 182 Y HN 0.500 nan 8.280 nan 0.000 0.461 183 R N 0.830 121.490 120.500 0.267 0.000 2.148 183 R HA -0.040 4.300 4.340 -0.001 0.000 0.227 183 R C -0.220 176.192 176.300 0.186 0.000 1.103 183 R CA 1.279 57.484 56.100 0.175 0.000 0.983 183 R CB 0.015 30.393 30.300 0.130 0.000 0.874 183 R HN 0.721 nan 8.270 nan 0.000 0.451 184 S N -1.852 113.987 115.700 0.233 0.000 2.543 184 S HA 0.456 4.925 4.470 -0.001 0.000 0.274 184 S C -1.354 173.395 174.600 0.250 0.000 1.149 184 S CA -1.012 57.309 58.200 0.202 0.000 0.866 184 S CB 1.567 64.837 63.200 0.115 0.000 1.111 184 S HN 0.116 nan 8.310 nan 0.000 0.457 185 F N 1.993 121.973 119.950 0.050 0.000 2.574 185 F HA 0.787 5.313 4.527 -0.001 0.000 0.313 185 F C -0.980 174.796 175.800 -0.039 0.000 1.130 185 F CA -0.265 57.731 58.000 -0.007 0.000 0.936 185 F CB 1.604 40.630 39.000 0.044 0.000 1.219 185 F HN 0.955 nan 8.300 nan 0.000 0.445 186 K N 5.772 125.693 120.400 -0.799 0.000 2.542 186 K HA 0.671 4.990 4.320 -0.001 0.000 0.259 186 K C -2.147 174.021 176.600 -0.720 0.000 0.932 186 K CA -0.778 55.157 56.287 -0.585 0.000 0.820 186 K CB 2.393 34.739 32.500 -0.256 0.000 1.345 186 K HN 0.661 nan 8.250 nan 0.000 0.432 187 V N 0.893 120.546 119.914 -0.435 0.000 2.604 187 V HA 0.864 4.984 4.120 -0.001 0.000 0.305 187 V C -0.316 175.868 176.094 0.150 0.000 1.043 187 V CA -0.378 61.828 62.300 -0.156 0.000 0.888 187 V CB 1.285 33.089 31.823 -0.031 0.000 0.995 187 V HN 0.941 nan 8.190 nan 0.000 0.429 188 A N 4.167 127.077 122.820 0.150 0.000 2.251 188 A HA 0.627 4.947 4.320 -0.001 0.000 0.278 188 A C 0.278 177.793 177.584 -0.116 0.000 1.206 188 A CA 0.203 52.312 52.037 0.120 0.000 0.822 188 A CB 0.035 19.057 19.000 0.036 0.000 1.187 188 A HN 1.271 nan 8.150 nan 0.000 0.504 189 D N -1.159 118.937 120.400 -0.506 0.000 2.414 189 D HA 0.021 4.660 4.640 -0.001 0.000 0.251 189 D C 0.779 176.739 176.300 -0.566 0.000 1.252 189 D CA 0.171 53.729 54.000 -0.737 0.000 0.999 189 D CB 0.148 40.575 40.800 -0.622 0.000 1.093 189 D HN 0.667 nan 8.370 nan 0.000 0.515 190 E N -0.795 119.038 120.200 -0.613 0.000 2.204 190 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 190 E C 1.833 178.244 176.600 -0.315 0.000 0.989 190 E CA 0.912 56.833 56.400 -0.798 0.000 0.824 190 E CB -0.237 29.282 29.700 -0.302 0.000 0.756 190 E HN 0.530 nan 8.360 nan 0.000 0.477 191 A N 1.104 123.803 122.820 -0.201 0.000 1.969 191 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 191 A C 1.406 178.937 177.584 -0.088 0.000 1.169 191 A CA 1.113 53.088 52.037 -0.104 0.000 0.635 191 A CB -0.164 18.793 19.000 -0.073 0.000 0.810 191 A HN 0.301 nan 8.150 nan 0.000 0.445 192 E N -0.702 119.431 120.200 -0.111 0.000 2.411 192 E HA 0.178 4.527 4.350 -0.001 0.000 0.204 192 E C -0.408 176.194 176.600 0.004 0.000 1.059 192 E CA -0.475 55.899 56.400 -0.044 0.000 1.112 192 E CB 0.248 29.931 29.700 -0.028 0.000 1.168 192 E HN 0.178 nan 8.360 nan 0.000 0.445 193 K N -0.429 119.964 120.400 -0.012 0.000 3.281 193 K HA -0.238 4.081 4.320 -0.001 0.000 0.295 193 K C -0.875 175.941 176.600 0.362 0.000 1.233 193 K CA 0.501 56.913 56.287 0.208 0.000 0.866 193 K CB -2.650 29.978 32.500 0.214 0.000 1.265 193 K HN 0.491 nan 8.250 nan 0.000 0.482 194 Y N -1.447 119.000 120.300 0.246 0.000 3.491 194 Y HA -0.321 4.229 4.550 -0.001 0.000 0.215 194 Y C 0.829 176.922 175.900 0.322 0.000 1.219 194 Y CA 0.669 58.882 58.100 0.189 0.000 1.485 194 Y CB -2.114 36.387 38.460 0.069 0.000 1.450 194 Y HN 0.392 nan 8.280 nan 0.000 0.603 195 N N 0.940 119.830 118.700 0.316 0.000 2.294 195 N HA 0.023 4.763 4.740 -0.001 0.000 0.263 195 N C 0.020 175.588 175.510 0.097 0.000 1.281 195 N CA -0.038 53.157 53.050 0.242 0.000 0.846 195 N CB 0.368 38.922 38.487 0.112 0.000 1.061 195 N HN 0.333 nan 8.380 nan 0.000 0.478 196 L N 5.460 126.644 121.223 -0.065 0.000 2.313 196 L HA 0.219 4.558 4.340 -0.001 0.000 0.282 196 L C -0.874 175.798 176.870 -0.331 0.000 1.092 196 L CA -0.166 54.361 54.840 -0.521 0.000 0.831 196 L CB 0.906 42.270 42.059 -1.158 0.000 1.159 196 L HN 0.190 nan 8.230 nan 0.000 0.442 197 V N 6.969 126.670 119.914 -0.354 0.000 2.326 197 V HA 0.411 4.530 4.120 -0.001 0.000 0.281 197 V C -0.405 175.549 176.094 -0.233 0.000 1.015 197 V CA -0.567 61.598 62.300 -0.226 0.000 0.823 197 V CB 1.116 32.844 31.823 -0.157 0.000 1.009 197 V HN 0.670 nan 8.190 nan 0.000 0.436 198 L N 4.812 125.946 121.223 -0.150 0.000 2.333 198 L HA 0.939 5.279 4.340 -0.001 0.000 0.280 198 L C 0.672 177.562 176.870 0.033 0.000 1.004 198 L CA 0.363 55.160 54.840 -0.071 0.000 0.820 198 L CB 1.618 43.603 42.059 -0.122 0.000 1.247 198 L HN 0.623 nan 8.230 nan 0.000 0.416 199 G N 2.859 111.726 108.800 0.111 0.000 2.516 199 G HA2 0.529 4.489 3.960 -0.001 0.000 0.276 199 G HA3 0.529 4.489 3.960 -0.001 0.000 0.276 199 G C -0.495 174.557 174.900 0.253 0.000 1.390 199 G CA -0.278 44.914 45.100 0.154 0.000 1.050 199 G HN 1.012 nan 8.290 nan 0.000 0.519 200 A N -1.075 121.884 122.820 0.232 0.000 2.407 200 A HA 0.476 4.796 4.320 -0.001 0.000 0.248 200 A C -0.326 177.468 177.584 0.350 0.000 1.082 200 A CA -0.435 51.760 52.037 0.263 0.000 0.785 200 A CB 0.142 19.241 19.000 0.166 0.000 1.020 200 A HN 0.679 nan 8.150 nan 0.000 0.489 201 F N 3.104 123.174 119.950 0.200 0.000 2.495 201 F HA 0.333 4.859 4.527 -0.001 0.000 0.365 201 F C 0.847 176.616 175.800 -0.052 0.000 1.090 201 F CA 0.190 58.175 58.000 -0.024 0.000 1.235 201 F CB 0.753 39.753 39.000 -0.001 0.000 1.119 201 F HN 0.240 nan 8.300 nan 0.000 0.562 202 V N 4.158 123.598 119.914 -0.790 0.000 2.635 202 V HA 0.151 4.270 4.120 -0.001 0.000 0.233 202 V C -0.036 175.662 176.094 -0.660 0.000 1.097 202 V CA 1.122 63.124 62.300 -0.497 0.000 1.134 202 V CB -0.240 31.422 31.823 -0.268 0.000 0.841 202 V HN 0.843 nan 8.190 nan 0.000 0.496 203 E N -1.148 118.514 120.200 -0.898 0.000 2.449 203 E HA 0.633 4.983 4.350 -0.001 0.000 0.278 203 E C -0.615 175.501 176.600 -0.807 0.000 1.059 203 E CA -0.544 55.469 56.400 -0.645 0.000 0.854 203 E CB 1.960 31.543 29.700 -0.194 0.000 1.465 203 E HN 0.467 nan 8.360 nan 0.000 0.462 204 G N -0.163 108.262 108.800 -0.626 0.000 2.249 204 G HA2 0.187 4.146 3.960 -0.001 0.000 0.252 204 G HA3 0.187 4.146 3.960 -0.001 0.000 0.252 204 G C 0.091 174.627 174.900 -0.607 0.000 1.697 204 G CA -0.136 44.276 45.100 -1.147 0.000 0.916 204 G HN 0.680 nan 8.290 nan 0.000 0.725 205 S N 0.523 115.758 115.700 -0.775 0.000 2.428 205 S HA 0.163 4.633 4.470 -0.001 0.000 0.230 205 S C 2.520 176.989 174.600 -0.219 0.000 1.014 205 S CA 1.693 59.695 58.200 -0.331 0.000 0.957 205 S CB 0.109 63.168 63.200 -0.235 0.000 0.784 205 S HN 1.936 nan 8.310 nan 0.000 0.499 206 A N 1.700 124.341 122.820 -0.297 0.000 2.172 206 A HA 0.458 4.778 4.320 -0.001 0.000 0.216 206 A C 1.485 179.169 177.584 0.166 0.000 1.154 206 A CA 0.739 52.687 52.037 -0.148 0.000 0.701 206 A CB -1.450 17.267 19.000 -0.471 0.000 0.789 206 A HN 1.573 nan 8.150 nan 0.000 0.465 207 G N -0.743 108.131 108.800 0.122 0.000 2.814 207 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.677 207 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.677 207 G C -0.641 174.317 174.900 0.096 0.000 1.429 207 G CA -0.029 45.115 45.100 0.074 0.000 0.868 207 G HN 0.522 nan 8.290 nan 0.000 0.553 208 D N -0.069 120.053 120.400 -0.463 0.000 2.393 208 D HA 0.517 5.157 4.640 -0.001 0.000 0.232 208 D C 0.783 176.957 176.300 -0.211 0.000 1.192 208 D CA 0.188 53.901 54.000 -0.479 0.000 0.882 208 D CB 0.220 40.397 40.800 -1.038 0.000 1.038 208 D HN 0.344 nan 8.370 nan 0.000 0.499 209 S N 3.496 119.021 115.700 -0.291 0.000 2.661 209 S HA 0.170 4.640 4.470 -0.001 0.000 0.245 209 S C 0.635 174.951 174.600 -0.473 0.000 1.117 209 S CA -0.421 57.335 58.200 -0.740 0.000 1.091 209 S CB 0.386 62.574 63.200 -1.687 0.000 0.887 209 S HN 0.487 nan 8.310 nan 0.000 0.491 210 L N 0.013 121.238 121.223 0.005 0.000 3.017 210 L HA 0.286 4.626 4.340 -0.001 0.000 0.265 210 L C 1.877 178.856 176.870 0.181 0.000 1.128 210 L CA 0.929 55.864 54.840 0.158 0.000 0.984 210 L CB -0.362 41.731 42.059 0.056 0.000 1.464 210 L HN 0.149 nan 8.230 nan 0.000 0.556 211 T N 0.039 114.698 114.554 0.174 0.000 2.684 211 T HA -0.253 4.096 4.350 -0.001 0.000 0.267 211 T C 1.622 176.404 174.700 0.137 0.000 1.036 211 T CA 2.260 64.451 62.100 0.151 0.000 1.148 211 T CB -0.569 68.409 68.868 0.183 0.000 0.863 211 T HN 0.369 nan 8.240 nan 0.000 0.436 212 F N 1.762 121.722 119.950 0.018 0.000 2.167 212 F HA -0.296 4.231 4.527 -0.001 0.000 0.301 212 F C 2.108 177.847 175.800 -0.101 0.000 1.066 212 F CA 1.667 59.635 58.000 -0.054 0.000 1.285 212 F CB -0.292 38.646 39.000 -0.103 0.000 1.032 212 F HN 0.385 nan 8.300 nan 0.000 0.495 213 H N -0.883 118.229 119.070 0.070 0.000 2.539 213 H HA 0.084 4.640 4.556 -0.001 0.000 0.269 213 H C 0.364 175.638 175.328 -0.089 0.000 0.980 213 H CA 0.107 56.158 56.048 0.004 0.000 1.152 213 H CB -0.575 29.314 29.762 0.212 0.000 1.407 213 H HN 0.222 nan 8.280 nan 0.000 0.564 214 N N 1.945 120.628 118.700 -0.028 0.000 2.407 214 N HA -0.156 4.584 4.740 -0.001 0.000 0.250 214 N C 0.557 176.024 175.510 -0.072 0.000 1.236 214 N CA 0.440 53.447 53.050 -0.072 0.000 0.879 214 N CB 0.239 38.700 38.487 -0.045 0.000 1.088 214 N HN 0.088 nan 8.380 nan 0.000 0.450 215 N N 0.007 118.657 118.700 -0.083 0.000 2.747 215 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 215 N C -1.510 174.006 175.510 0.010 0.000 1.107 215 N CA 0.772 53.798 53.050 -0.041 0.000 0.707 215 N CB -0.974 37.493 38.487 -0.034 0.000 1.054 215 N HN 0.721 nan 8.380 nan 0.000 0.555 216 Q N -0.516 119.319 119.800 0.058 0.000 2.348 216 Q HA 0.668 5.007 4.340 -0.001 0.000 0.271 216 Q C -0.406 175.777 176.000 0.306 0.000 1.067 216 Q CA -0.493 55.407 55.803 0.162 0.000 0.839 216 Q CB 1.543 30.406 28.738 0.208 0.000 1.354 216 Q HN 0.237 nan 8.270 nan 0.000 0.447 217 S N 1.151 117.029 115.700 0.298 0.000 2.624 217 S HA 0.380 4.849 4.470 -0.001 0.000 0.263 217 S C -0.654 174.239 174.600 0.489 0.000 1.287 217 S CA -0.422 58.007 58.200 0.382 0.000 0.990 217 S CB 0.227 63.588 63.200 0.268 0.000 0.950 217 S HN 0.521 nan 8.310 nan 0.000 0.561 218 F N 1.018 121.174 119.950 0.344 0.000 2.379 218 F HA 0.517 5.043 4.527 -0.001 0.000 0.332 218 F C 0.345 176.326 175.800 0.301 0.000 1.096 218 F CA 0.114 58.150 58.000 0.060 0.000 1.105 218 F CB 0.942 39.875 39.000 -0.112 0.000 1.189 218 F HN 0.402 nan 8.300 nan 0.000 0.515 219 S N 1.536 117.068 115.700 -0.280 0.000 2.564 219 S HA 0.652 5.122 4.470 -0.001 0.000 0.274 219 S C -0.813 173.733 174.600 -0.090 0.000 1.124 219 S CA -0.671 57.570 58.200 0.068 0.000 0.869 219 S CB 1.959 65.256 63.200 0.162 0.000 1.105 219 S HN 0.825 nan 8.310 nan 0.000 0.472 220 T N -1.423 113.219 114.554 0.146 0.000 2.865 220 T HA 0.451 4.801 4.350 -0.001 0.000 0.294 220 T C 1.006 175.743 174.700 0.061 0.000 1.119 220 T CA -1.002 61.140 62.100 0.070 0.000 1.007 220 T CB 1.294 70.271 68.868 0.182 0.000 1.225 220 T HN 0.609 nan 8.240 nan 0.000 0.515 221 K N 0.680 121.069 120.400 -0.018 0.000 2.173 221 K HA -0.196 4.124 4.320 -0.001 0.000 0.207 221 K C 0.845 177.429 176.600 -0.026 0.000 1.046 221 K CA 2.255 58.511 56.287 -0.051 0.000 0.929 221 K CB -0.590 31.752 32.500 -0.264 0.000 0.720 221 K HN 0.762 nan 8.250 nan 0.000 0.453 222 D N 0.244 120.641 120.400 -0.005 0.000 2.368 222 D HA -0.028 4.611 4.640 -0.001 0.000 0.218 222 D C -0.191 176.103 176.300 -0.010 0.000 1.112 222 D CA -0.104 53.896 54.000 -0.001 0.000 0.834 222 D CB 0.230 41.037 40.800 0.012 0.000 0.953 222 D HN 0.422 nan 8.370 nan 0.000 0.505 223 Q N 0.864 120.664 119.800 0.001 0.000 2.709 223 Q HA 0.132 4.472 4.340 -0.001 0.000 0.232 223 Q C -1.958 174.013 176.000 -0.049 0.000 0.856 223 Q CA -0.531 55.215 55.803 -0.095 0.000 0.788 223 Q CB 1.094 29.645 28.738 -0.311 0.000 1.386 223 Q HN -0.138 nan 8.270 nan 0.000 0.453 224 D N 2.554 122.927 120.400 -0.045 0.000 2.339 224 D HA 0.191 4.830 4.640 -0.001 0.000 0.241 224 D C -0.410 175.889 176.300 -0.001 0.000 1.183 224 D CA 0.029 54.028 54.000 -0.001 0.000 0.859 224 D CB 0.810 41.609 40.800 -0.002 0.000 1.067 224 D HN 0.547 nan 8.370 nan 0.000 0.484 225 N N 3.020 121.750 118.700 0.050 0.000 2.299 225 N HA 0.069 4.809 4.740 -0.001 0.000 0.246 225 N C -0.481 175.097 175.510 0.113 0.000 1.254 225 N CA -0.360 52.729 53.050 0.065 0.000 0.879 225 N CB 0.580 39.120 38.487 0.087 0.000 1.214 225 N HN 0.502 nan 8.380 nan 0.000 0.510 226 D N -0.332 120.141 120.400 0.123 0.000 2.447 226 D HA 0.157 4.796 4.640 -0.001 0.000 0.265 226 D C 0.639 177.007 176.300 0.113 0.000 1.250 226 D CA -0.430 53.666 54.000 0.159 0.000 1.046 226 D CB 0.882 41.803 40.800 0.201 0.000 1.095 226 D HN -0.083 nan 8.370 nan 0.000 0.555 227 L N -0.245 121.048 121.223 0.118 0.000 3.034 227 L HA 0.307 4.647 4.340 -0.001 0.000 0.245 227 L C 0.361 177.281 176.870 0.084 0.000 1.295 227 L CA -0.354 54.534 54.840 0.080 0.000 1.068 227 L CB -0.904 41.190 42.059 0.059 0.000 1.426 227 L HN 0.387 nan 8.230 nan 0.000 0.531 228 N N -0.492 118.261 118.700 0.088 0.000 2.312 228 N HA 0.189 4.928 4.740 -0.001 0.000 0.296 228 N C 0.929 176.469 175.510 0.051 0.000 1.193 228 N CA -0.011 53.086 53.050 0.079 0.000 0.773 228 N CB 2.300 40.849 38.487 0.105 0.000 1.435 228 N HN 0.045 nan 8.380 nan 0.000 0.484 229 T N -1.545 113.032 114.554 0.038 0.000 3.055 229 T HA 0.145 4.495 4.350 -0.001 0.000 0.265 229 T C 1.099 175.807 174.700 0.012 0.000 1.111 229 T CA 0.235 62.347 62.100 0.021 0.000 1.118 229 T CB -0.042 68.834 68.868 0.014 0.000 0.909 229 T HN 0.465 nan 8.240 nan 0.000 0.501 230 G N 0.707 109.515 108.800 0.014 0.000 2.543 230 G HA2 0.418 4.378 3.960 -0.001 0.000 0.267 230 G HA3 0.418 4.378 3.960 -0.001 0.000 0.267 230 G C -0.891 174.006 174.900 -0.004 0.000 1.406 230 G CA -1.138 43.959 45.100 -0.006 0.000 1.048 230 G HN 0.459 nan 8.290 nan 0.000 0.548 231 N N -1.100 117.584 118.700 -0.028 0.000 2.501 231 N HA 0.201 4.941 4.740 -0.001 0.000 0.245 231 N C 1.090 176.550 175.510 -0.085 0.000 0.974 231 N CA -0.794 52.237 53.050 -0.032 0.000 0.941 231 N CB 0.755 39.229 38.487 -0.023 0.000 1.122 231 N HN 0.312 nan 8.380 nan 0.000 0.507 232 c N 2.391 120.934 118.600 -0.095 0.000 2.413 232 c HA -0.148 4.422 4.570 -0.001 0.000 0.277 232 c C 2.652 176.466 174.090 -0.460 0.000 1.265 232 c CA 1.109 57.307 56.329 -0.218 0.000 1.752 232 c CB -1.323 40.993 42.510 -0.323 0.000 1.998 232 c HN 0.896 nan 8.230 nan 0.000 0.489 233 A N 0.066 122.663 122.820 -0.372 0.000 1.969 233 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 233 A C 2.250 179.886 177.584 0.086 0.000 1.169 233 A CA 1.882 53.855 52.037 -0.106 0.000 0.635 233 A CB -0.475 18.593 19.000 0.113 0.000 0.810 233 A HN 0.398 nan 8.150 nan 0.000 0.445 234 V N -0.749 119.183 119.914 0.031 0.000 2.407 234 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 234 V C 2.536 178.555 176.094 -0.125 0.000 1.041 234 V CA 2.031 64.377 62.300 0.076 0.000 1.040 234 V CB -0.608 31.239 31.823 0.040 0.000 0.671 234 V HN 0.553 nan 8.190 nan 0.000 0.455 235 M N -0.903 118.515 119.600 -0.305 0.000 2.213 235 M HA -0.086 4.394 4.480 -0.001 0.000 0.263 235 M C 1.322 177.115 176.300 -0.845 0.000 1.062 235 M CA 2.098 57.008 55.300 -0.650 0.000 1.105 235 M CB -0.062 31.960 32.600 -0.963 0.000 1.385 235 M HN 0.358 nan 8.290 nan 0.000 0.417 236 F N -0.610 119.302 119.950 -0.064 0.000 2.661 236 F HA 0.245 4.772 4.527 -0.001 0.000 0.306 236 F C 0.220 175.995 175.800 -0.042 0.000 1.094 236 F CA -0.480 57.510 58.000 -0.017 0.000 1.254 236 F CB -0.217 38.841 39.000 0.097 0.000 1.040 236 F HN 0.043 nan 8.300 nan 0.000 0.562 237 Q N 0.564 120.367 119.800 0.004 0.000 2.457 237 Q HA -0.126 4.214 4.340 -0.001 0.000 0.333 237 Q C 0.393 176.458 176.000 0.108 0.000 1.448 237 Q CA 0.546 56.243 55.803 -0.176 0.000 0.891 237 Q CB -1.789 26.708 28.738 -0.402 0.000 1.142 237 Q HN 0.657 nan 8.270 nan 0.000 0.375 238 G N -0.887 108.118 108.800 0.342 0.000 2.694 238 G HA2 0.882 4.841 3.960 -0.001 0.000 0.246 238 G HA3 0.882 4.841 3.960 -0.001 0.000 0.246 238 G C -1.784 173.290 174.900 0.291 0.000 1.205 238 G CA -0.012 45.294 45.100 0.343 0.000 0.891 238 G HN 0.873 nan 8.290 nan 0.000 0.515 239 A N -1.404 121.482 122.820 0.110 0.000 2.560 239 A HA 0.664 4.984 4.320 -0.001 0.000 0.300 239 A C -1.667 175.538 177.584 -0.631 0.000 1.062 239 A CA -0.167 51.650 52.037 -0.367 0.000 0.767 239 A CB 0.494 18.944 19.000 -0.916 0.000 1.288 239 A HN 1.518 nan 8.150 nan 0.000 0.396 240 W N 2.110 122.422 121.300 -1.647 0.000 3.002 240 W HA 0.289 4.948 4.660 -0.001 0.000 0.346 240 W C -1.357 174.409 176.519 -1.255 0.000 1.158 240 W CA -0.709 55.712 57.345 -1.541 0.000 1.150 240 W CB 0.716 29.238 29.460 -1.564 0.000 1.446 240 W HN 0.777 nan 8.180 nan 0.000 0.564 241 W N 4.081 125.020 121.300 -0.601 0.000 1.395 241 W HA 0.154 4.813 4.660 -0.001 0.000 0.451 241 W C -0.606 176.037 176.519 0.205 0.000 0.619 241 W CA -0.216 57.053 57.345 -0.128 0.000 2.212 241 W CB -1.143 28.260 29.460 -0.095 0.000 1.537 241 W HN 0.041 nan 8.180 nan 0.000 0.275 242 Y N 1.465 122.025 120.300 0.433 0.000 2.480 242 Y HA -0.027 4.523 4.550 -0.001 0.000 0.338 242 Y C 1.431 177.544 175.900 0.355 0.000 1.220 242 Y CA 0.732 59.148 58.100 0.527 0.000 1.430 242 Y CB 1.039 39.720 38.460 0.369 0.000 1.311 242 Y HN 0.132 nan 8.280 nan 0.000 0.575 243 K N 1.208 121.888 120.400 0.466 0.000 2.831 243 K HA 0.164 4.483 4.320 -0.001 0.000 0.251 243 K C -0.529 176.218 176.600 0.245 0.000 1.221 243 K CA 0.365 56.766 56.287 0.189 0.000 0.976 243 K CB 0.496 32.890 32.500 -0.176 0.000 1.745 243 K HN 0.779 nan 8.250 nan 0.000 0.414 244 N N 0.374 119.250 118.700 0.293 0.000 2.732 244 N HA 0.161 4.901 4.740 -0.001 0.000 0.235 244 N C -0.531 175.146 175.510 0.278 0.000 1.466 244 N CA -0.462 52.747 53.050 0.265 0.000 0.751 244 N CB 0.127 38.720 38.487 0.176 0.000 1.317 244 N HN 0.227 nan 8.380 nan 0.000 0.525 245 c N -0.080 118.669 118.600 0.249 0.000 2.406 245 c HA 0.314 4.884 4.570 -0.001 0.000 0.343 245 c C 0.481 174.935 174.090 0.606 0.000 1.397 245 c CA 0.468 57.019 56.329 0.371 0.000 2.069 245 c CB -0.482 42.247 42.510 0.364 0.000 2.374 245 c HN 0.849 nan 8.230 nan 0.000 0.545 246 H N -2.309 116.937 119.070 0.295 0.000 3.037 246 H HA 0.230 4.786 4.556 -0.001 0.000 0.336 246 H C -0.845 174.534 175.328 0.085 0.000 1.323 246 H CA -0.220 56.095 56.048 0.445 0.000 1.159 246 H CB 1.098 31.170 29.762 0.517 0.000 1.882 246 H HN -0.177 nan 8.280 nan 0.000 0.535 247 T N 1.333 116.130 114.554 0.406 0.000 2.959 247 T HA 0.135 4.485 4.350 -0.001 0.000 0.254 247 T C 0.227 174.947 174.700 0.033 0.000 1.003 247 T CA 0.756 62.845 62.100 -0.018 0.000 0.950 247 T CB 0.071 68.692 68.868 -0.412 0.000 1.090 247 T HN 0.699 nan 8.240 nan 0.000 0.503 248 S N 1.027 116.849 115.700 0.202 0.000 2.569 248 S HA 0.721 5.191 4.470 -0.001 0.000 0.280 248 S C -0.862 173.234 174.600 -0.840 0.000 1.111 248 S CA -0.752 57.313 58.200 -0.225 0.000 0.887 248 S CB 2.112 65.173 63.200 -0.231 0.000 1.095 248 S HN 0.005 nan 8.310 nan 0.000 0.476 249 N N 0.835 118.939 118.700 -0.994 0.000 2.550 249 N HA 0.234 4.974 4.740 -0.001 0.000 0.277 249 N C 0.007 174.985 175.510 -0.887 0.000 1.595 249 N CA -0.150 52.131 53.050 -1.282 0.000 0.888 249 N CB -0.064 37.812 38.487 -1.018 0.000 1.424 249 N HN 0.456 nan 8.380 nan 0.000 0.501 250 L N 0.166 120.791 121.223 -0.998 0.000 2.349 250 L HA 0.052 4.392 4.340 -0.001 0.000 0.220 250 L C 1.130 177.898 176.870 -0.170 0.000 1.130 250 L CA 1.204 55.853 54.840 -0.318 0.000 0.791 250 L CB -0.588 41.482 42.059 0.018 0.000 0.918 250 L HN 0.335 nan 8.230 nan 0.000 0.444 251 N N -0.297 118.311 118.700 -0.153 0.000 2.314 251 N HA 0.090 4.830 4.740 -0.001 0.000 0.200 251 N C 0.997 176.571 175.510 0.107 0.000 1.135 251 N CA 0.398 53.525 53.050 0.130 0.000 0.835 251 N CB 0.193 38.927 38.487 0.410 0.000 0.989 251 N HN 0.265 nan 8.380 nan 0.000 0.478 252 G N 0.119 108.888 108.800 -0.052 0.000 2.611 252 G HA2 0.164 4.124 3.960 -0.001 0.000 0.273 252 G HA3 0.164 4.124 3.960 -0.001 0.000 0.273 252 G C 0.229 175.139 174.900 0.017 0.000 1.305 252 G CA -0.522 44.572 45.100 -0.009 0.000 1.010 252 G HN 0.117 nan 8.290 nan 0.000 0.509 253 R N -1.129 119.366 120.500 -0.009 0.000 2.543 253 R HA 0.038 4.378 4.340 -0.001 0.000 0.277 253 R C -0.869 175.434 176.300 0.005 0.000 1.074 253 R CA -0.313 55.798 56.100 0.018 0.000 1.076 253 R CB 0.767 31.041 30.300 -0.045 0.000 0.993 253 R HN 0.527 nan 8.270 nan 0.000 0.459 254 Y N 3.634 123.919 120.300 -0.026 0.000 2.644 254 Y HA 0.011 4.561 4.550 -0.001 0.000 0.354 254 Y C 0.764 176.649 175.900 -0.024 0.000 1.166 254 Y CA 0.274 58.372 58.100 -0.004 0.000 1.591 254 Y CB -0.084 38.399 38.460 0.039 0.000 1.346 254 Y HN 0.494 nan 8.280 nan 0.000 0.497 255 L N 4.762 125.872 121.223 -0.188 0.000 2.607 255 L HA 0.219 4.559 4.340 -0.001 0.000 0.228 255 L C 0.343 177.089 176.870 -0.207 0.000 1.123 255 L CA -0.072 54.665 54.840 -0.172 0.000 0.890 255 L CB -0.153 41.709 42.059 -0.328 0.000 1.103 255 L HN 0.520 nan 8.230 nan 0.000 0.468 256 R N 1.047 121.364 120.500 -0.306 0.000 2.873 256 R HA -0.143 4.197 4.340 -0.001 0.000 0.281 256 R C 0.634 176.451 176.300 -0.804 0.000 0.933 256 R CA 0.346 56.099 56.100 -0.578 0.000 0.712 256 R CB -2.213 27.834 30.300 -0.422 0.000 1.780 256 R HN 0.589 nan 8.270 nan 0.000 0.488 257 G N -0.029 108.247 108.800 -0.874 0.000 2.527 257 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.227 257 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.227 257 G C 0.054 174.364 174.900 -0.984 0.000 1.291 257 G CA -0.104 44.220 45.100 -1.294 0.000 0.904 257 G HN 1.078 nan 8.290 nan 0.000 0.577 258 T N -0.890 113.328 114.554 -0.561 0.000 2.946 258 T HA 0.488 4.838 4.350 -0.001 0.000 0.311 258 T C 0.201 174.787 174.700 -0.189 0.000 1.063 258 T CA 1.286 63.237 62.100 -0.249 0.000 1.139 258 T CB 0.728 69.561 68.868 -0.057 0.000 0.994 258 T HN 2.088 nan 8.240 nan 0.000 0.547 259 H N -0.549 118.453 119.070 -0.112 0.000 2.930 259 H HA 0.669 5.225 4.556 -0.001 0.000 0.371 259 H C 0.960 176.279 175.328 -0.014 0.000 1.169 259 H CA -0.796 55.205 56.048 -0.079 0.000 1.157 259 H CB 1.181 30.885 29.762 -0.097 0.000 1.789 259 H HN 0.567 nan 8.280 nan 0.000 0.547 260 G N 1.053 109.921 108.800 0.113 0.000 2.394 260 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.215 260 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.215 260 G C 0.271 175.267 174.900 0.159 0.000 1.165 260 G CA 0.416 45.569 45.100 0.087 0.000 0.784 260 G HN 0.865 nan 8.290 nan 0.000 0.535 261 S N -0.245 115.589 115.700 0.223 0.000 2.566 261 S HA 0.271 4.741 4.470 -0.001 0.000 0.280 261 S C -0.411 174.409 174.600 0.367 0.000 1.343 261 S CA -0.684 57.659 58.200 0.238 0.000 1.036 261 S CB 0.886 64.171 63.200 0.141 0.000 0.866 261 S HN 0.208 nan 8.310 nan 0.000 0.526 262 F N 2.566 122.615 119.950 0.165 0.000 2.404 262 F HA 0.505 5.032 4.527 -0.001 0.000 0.358 262 F C 0.975 176.951 175.800 0.293 0.000 1.120 262 F CA -0.114 57.988 58.000 0.171 0.000 1.144 262 F CB -0.083 38.961 39.000 0.073 0.000 1.133 262 F HN 1.119 nan 8.300 nan 0.000 0.495 263 A N 4.114 126.781 122.820 -0.254 0.000 2.861 263 A HA -0.339 3.981 4.320 -0.001 0.000 0.261 263 A C 1.098 178.818 177.584 0.226 0.000 1.351 263 A CA 1.368 53.273 52.037 -0.219 0.000 0.904 263 A CB -2.673 15.618 19.000 -1.182 0.000 1.076 263 A HN 0.943 nan 8.150 nan 0.000 0.729 264 N N 0.091 118.912 118.700 0.200 0.000 2.236 264 N HA 0.306 5.046 4.740 -0.001 0.000 0.196 264 N C 0.683 176.141 175.510 -0.087 0.000 1.114 264 N CA 0.936 54.061 53.050 0.123 0.000 0.859 264 N CB -0.276 38.255 38.487 0.073 0.000 0.982 264 N HN 0.854 nan 8.380 nan 0.000 0.493 265 G N 0.449 109.140 108.800 -0.183 0.000 2.531 265 G HA2 0.521 4.481 3.960 -0.001 0.000 0.313 265 G HA3 0.521 4.481 3.960 -0.001 0.000 0.313 265 G C -0.178 174.676 174.900 -0.076 0.000 1.238 265 G CA -0.899 44.055 45.100 -0.244 0.000 0.994 265 G HN 0.199 nan 8.290 nan 0.000 0.493 266 I N 2.244 122.771 120.570 -0.072 0.000 2.577 266 I HA 0.014 4.184 4.170 -0.001 0.000 0.299 266 I C -0.261 175.924 176.117 0.114 0.000 1.157 266 I CA -0.004 61.282 61.300 -0.022 0.000 1.418 266 I CB -0.808 37.178 38.000 -0.024 0.000 1.467 266 I HN 0.170 nan 8.210 nan 0.000 0.624 267 N N 5.881 124.627 118.700 0.075 0.000 2.335 267 N HA 0.403 5.143 4.740 -0.001 0.000 0.304 267 N C -1.302 174.360 175.510 0.252 0.000 1.135 267 N CA -0.550 52.596 53.050 0.160 0.000 0.817 267 N CB 2.711 41.267 38.487 0.115 0.000 1.294 267 N HN 0.528 nan 8.380 nan 0.000 0.497 268 W N 2.735 124.075 121.300 0.065 0.000 2.664 268 W HA 0.165 4.825 4.660 -0.000 0.000 0.314 268 W C 0.842 177.298 176.519 -0.105 0.000 1.010 268 W CA -0.581 56.781 57.345 0.028 0.000 1.306 268 W CB 1.172 30.722 29.460 0.151 0.000 1.254 268 W HN 0.719 nan 8.180 nan 0.000 0.404 269 K N 2.137 122.302 120.400 -0.392 0.000 2.034 269 K HA -0.263 4.057 4.320 -0.001 0.000 0.214 269 K C 1.898 178.345 176.600 -0.256 0.000 1.051 269 K CA 3.181 59.145 56.287 -0.538 0.000 0.931 269 K CB -0.198 31.800 32.500 -0.836 0.000 0.715 269 K HN 0.330 nan 8.250 nan 0.000 0.446 270 S N -0.706 114.874 115.700 -0.200 0.000 2.442 270 S HA -0.036 4.434 4.470 -0.001 0.000 0.236 270 S C 1.762 176.429 174.600 0.111 0.000 1.007 270 S CA 0.674 58.848 58.200 -0.042 0.000 0.965 270 S CB -0.608 62.566 63.200 -0.044 0.000 0.773 270 S HN 0.521 nan 8.310 nan 0.000 0.504 271 G N 2.006 110.995 108.800 0.315 0.000 2.535 271 G HA2 0.152 4.112 3.960 -0.001 0.000 0.210 271 G HA3 0.152 4.112 3.960 -0.001 0.000 0.210 271 G C 0.871 175.823 174.900 0.087 0.000 1.593 271 G CA -0.155 45.110 45.100 0.275 0.000 0.948 271 G HN 0.347 nan 8.290 nan 0.000 0.476 272 K N 1.253 121.675 120.400 0.036 0.000 2.437 272 K HA 0.310 4.629 4.320 -0.001 0.000 0.205 272 K C 1.003 177.532 176.600 -0.119 0.000 1.026 272 K CA 0.463 56.639 56.287 -0.185 0.000 1.153 272 K CB 0.094 32.258 32.500 -0.561 0.000 0.863 272 K HN 0.762 nan 8.250 nan 0.000 0.502 273 G N 0.949 109.696 108.800 -0.088 0.000 2.796 273 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.226 273 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.226 273 G C 0.156 174.964 174.900 -0.153 0.000 1.381 273 G CA -0.423 44.581 45.100 -0.159 0.000 0.867 273 G HN 0.185 nan 8.290 nan 0.000 0.552 274 Y N 0.626 120.874 120.300 -0.086 0.000 2.616 274 Y HA 0.088 4.638 4.550 -0.000 0.000 0.296 274 Y C 2.441 178.218 175.900 -0.204 0.000 1.154 274 Y CA 1.346 59.332 58.100 -0.190 0.000 1.325 274 Y CB 0.232 38.464 38.460 -0.379 0.000 1.007 274 Y HN 0.431 nan 8.280 nan 0.000 0.542 275 N N -1.526 117.117 118.700 -0.095 0.000 2.197 275 N HA 0.002 4.742 4.740 -0.001 0.000 0.228 275 N C -1.212 173.978 175.510 -0.534 0.000 1.212 275 N CA 0.136 52.937 53.050 -0.414 0.000 0.883 275 N CB 0.630 39.011 38.487 -0.176 0.000 1.107 275 N HN 0.174 nan 8.380 nan 0.000 0.519 276 Y N 0.843 120.912 120.300 -0.386 0.000 2.346 276 Y HA 0.331 4.881 4.550 -0.001 0.000 0.332 276 Y C -0.796 175.010 175.900 -0.157 0.000 0.985 276 Y CA -0.945 56.998 58.100 -0.261 0.000 1.112 276 Y CB 1.559 39.862 38.460 -0.262 0.000 1.170 276 Y HN -0.244 nan 8.280 nan 0.000 0.447 277 S N 6.387 121.931 115.700 -0.260 0.000 2.420 277 S HA 0.400 4.869 4.470 -0.001 0.000 0.313 277 S C -0.914 173.615 174.600 -0.118 0.000 1.079 277 S CA -0.348 57.788 58.200 -0.108 0.000 1.104 277 S CB -0.213 62.906 63.200 -0.135 0.000 0.969 277 S HN 0.559 nan 8.310 nan 0.000 0.471 278 Y N 3.240 123.592 120.300 0.087 0.000 2.709 278 Y HA 0.033 4.583 4.550 -0.001 0.000 0.348 278 Y C 1.735 177.551 175.900 -0.141 0.000 1.267 278 Y CA 0.529 58.687 58.100 0.097 0.000 1.486 278 Y CB 0.547 39.013 38.460 0.010 0.000 1.356 278 Y HN 0.683 nan 8.280 nan 0.000 0.639 279 K N 0.319 120.633 120.400 -0.143 0.000 2.098 279 K HA 0.134 4.454 4.320 -0.001 0.000 0.203 279 K C -0.510 176.023 176.600 -0.112 0.000 1.051 279 K CA 0.818 56.737 56.287 -0.613 0.000 0.957 279 K CB 0.226 31.927 32.500 -1.333 0.000 0.738 279 K HN 0.405 nan 8.250 nan 0.000 0.447 280 V N 0.589 120.465 119.914 -0.063 0.000 2.656 280 V HA 0.326 4.446 4.120 -0.001 0.000 0.307 280 V C -1.157 174.887 176.094 -0.083 0.000 1.051 280 V CA -0.803 61.480 62.300 -0.029 0.000 0.893 280 V CB 1.709 33.504 31.823 -0.047 0.000 0.999 280 V HN 0.232 nan 8.190 nan 0.000 0.426 281 S N 3.877 119.523 115.700 -0.090 0.000 2.571 281 S HA 0.680 5.149 4.470 -0.001 0.000 0.284 281 S C -1.218 173.280 174.600 -0.171 0.000 1.128 281 S CA -0.548 57.553 58.200 -0.165 0.000 0.970 281 S CB 1.460 64.585 63.200 -0.125 0.000 1.039 281 S HN 0.803 nan 8.310 nan 0.000 0.485 282 E N 3.321 123.386 120.200 -0.225 0.000 2.275 282 E HA 0.445 4.795 4.350 -0.001 0.000 0.270 282 E C -1.213 175.176 176.600 -0.351 0.000 0.882 282 E CA -0.484 55.754 56.400 -0.271 0.000 0.758 282 E CB 2.175 31.733 29.700 -0.236 0.000 1.195 282 E HN 0.609 nan 8.360 nan 0.000 0.419 283 M N 3.808 123.107 119.600 -0.502 0.000 2.253 283 M HA 0.420 4.900 4.480 -0.001 0.000 0.314 283 M C -0.701 174.989 176.300 -1.017 0.000 1.019 283 M CA -0.756 54.099 55.300 -0.743 0.000 0.932 283 M CB 1.638 33.712 32.600 -0.877 0.000 1.606 283 M HN 0.294 nan 8.290 nan 0.000 0.430 284 K N 2.270 122.299 120.400 -0.618 0.000 2.546 284 K HA 0.750 5.070 4.320 -0.001 0.000 0.264 284 K C -1.629 175.083 176.600 0.187 0.000 0.937 284 K CA -0.752 55.395 56.287 -0.234 0.000 0.833 284 K CB 2.136 34.533 32.500 -0.171 0.000 1.378 284 K HN 0.587 nan 8.250 nan 0.000 0.432 285 V N -1.147 119.015 119.914 0.414 0.000 2.815 285 V HA 0.792 4.912 4.120 -0.001 0.000 0.314 285 V C -0.651 175.627 176.094 0.308 0.000 1.064 285 V CA -0.963 61.607 62.300 0.450 0.000 0.952 285 V CB 1.755 33.783 31.823 0.342 0.000 1.020 285 V HN 0.961 nan 8.190 nan 0.000 0.439 286 R N 2.698 123.221 120.500 0.038 0.000 2.626 286 R HA 0.567 4.907 4.340 -0.001 0.000 0.274 286 R C -3.121 173.064 176.300 -0.193 0.000 1.031 286 R CA -1.948 53.946 56.100 -0.343 0.000 0.898 286 R CB 3.014 32.623 30.300 -1.152 0.000 1.222 286 R HN 0.589 nan 8.270 nan 0.000 0.455 287 P HA 0.024 nan 4.420 nan 0.000 0.264 287 P C -0.588 176.643 177.300 -0.115 0.000 1.193 287 P CA 0.197 63.237 63.100 -0.101 0.000 0.763 287 P CB 0.888 32.529 31.700 -0.098 0.000 0.810 288 A N 0.000 122.786 122.820 -0.056 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 288 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486