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 2j3f_1_E 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 0.000 176.979 177.300 -0.535 0.000 1.155 72 P CA 0.000 62.959 63.100 -0.235 0.000 0.800 72 P CB 0.000 31.617 31.700 -0.139 0.000 0.726 73 c N 1.532 119.833 118.600 -0.498 0.000 2.413 73 c HA 0.039 4.609 4.570 0.000 0.000 0.277 73 c C 1.053 174.899 174.090 -0.408 0.000 1.228 73 c CA 0.511 56.471 56.329 -0.616 0.000 1.731 73 c CB -1.203 41.153 42.510 -0.257 0.000 2.042 73 c HN 0.189 nan 8.230 nan 0.000 0.468 74 L N 2.039 123.123 121.223 -0.232 0.000 2.452 74 L HA 0.282 4.622 4.340 0.000 0.000 0.267 74 L C 1.613 178.391 176.870 -0.154 0.000 1.188 74 L CA 1.848 56.599 54.840 -0.149 0.000 0.821 74 L CB -1.052 40.949 42.059 -0.097 0.000 1.102 74 L HN 0.771 nan 8.230 nan 0.000 0.470 75 T N -1.610 112.884 114.554 -0.100 0.000 11.666 75 T HA -0.191 4.159 4.350 0.000 0.000 0.399 75 T C 0.789 175.451 174.700 -0.063 0.000 1.591 75 T CA 0.757 62.814 62.100 -0.072 0.000 2.578 75 T CB -2.079 66.751 68.868 -0.064 0.000 2.705 75 T HN 1.153 nan 8.240 nan 0.000 0.852 76 G N 3.953 112.671 108.800 -0.136 0.000 2.594 76 G HA2 0.525 4.485 3.960 0.000 0.000 0.243 76 G HA3 0.525 4.485 3.960 0.000 0.000 0.243 76 G C -2.146 172.800 174.900 0.078 0.000 1.229 76 G CA -0.454 44.629 45.100 -0.028 0.000 0.843 76 G HN 0.685 nan 8.290 nan 0.000 0.578 77 P HA 0.288 nan 4.420 nan 0.000 0.278 77 P C -0.044 177.314 177.300 0.097 0.000 1.238 77 P CA -0.528 62.609 63.100 0.062 0.000 0.794 77 P CB 1.679 33.369 31.700 -0.017 0.000 0.955 78 R N 0.157 120.674 120.500 0.029 0.000 2.373 78 R HA 0.207 4.547 4.340 0.000 0.000 0.221 78 R C 0.810 177.098 176.300 -0.021 0.000 0.893 78 R CA 0.562 56.679 56.100 0.027 0.000 1.049 78 R CB -0.231 30.078 30.300 0.015 0.000 1.119 78 R HN 0.661 nan 8.270 nan 0.000 0.535 79 T N -4.857 109.666 114.554 -0.053 0.000 2.816 79 T HA 0.189 4.539 4.350 0.000 0.000 0.299 79 T C 1.059 175.689 174.700 -0.117 0.000 1.230 79 T CA -0.738 61.316 62.100 -0.077 0.000 1.007 79 T CB 1.509 70.329 68.868 -0.080 0.000 1.289 79 T HN -0.042 nan 8.240 nan 0.000 0.508 80 c N 0.681 119.205 118.600 -0.126 0.000 2.411 80 c HA 0.004 4.574 4.570 0.000 0.000 0.279 80 c C 2.696 176.670 174.090 -0.193 0.000 1.288 80 c CA 1.197 57.425 56.329 -0.170 0.000 1.764 80 c CB -1.189 41.247 42.510 -0.123 0.000 1.974 80 c HN 1.060 nan 8.230 nan 0.000 0.498 81 K N 1.654 121.945 120.400 -0.182 0.000 2.063 81 K HA -0.135 4.185 4.320 0.000 0.000 0.208 81 K C 1.391 177.894 176.600 -0.162 0.000 1.048 81 K CA 1.891 58.063 56.287 -0.191 0.000 0.928 81 K CB -0.598 31.782 32.500 -0.199 0.000 0.713 81 K HN 0.411 nan 8.250 nan 0.000 0.442 82 D N 0.236 120.553 120.400 -0.138 0.000 2.104 82 D HA -0.162 4.478 4.640 0.000 0.000 0.194 82 D C 1.960 178.178 176.300 -0.138 0.000 0.994 82 D CA 1.290 55.221 54.000 -0.115 0.000 0.830 82 D CB -0.279 40.471 40.800 -0.084 0.000 0.959 82 D HN 0.184 nan 8.370 nan 0.000 0.452 83 L N 0.116 121.221 121.223 -0.196 0.000 2.079 83 L HA -0.177 4.163 4.340 0.000 0.000 0.210 83 L C 2.368 179.102 176.870 -0.226 0.000 1.081 83 L CA 0.488 55.166 54.840 -0.270 0.000 0.752 83 L CB -0.333 41.402 42.059 -0.539 0.000 0.896 83 L HN 0.081 nan 8.230 nan 0.000 0.433 84 L N -0.101 120.971 121.223 -0.251 0.000 2.017 84 L HA -0.233 4.107 4.340 0.000 0.000 0.208 84 L C 1.939 178.626 176.870 -0.306 0.000 1.073 84 L CA 1.924 56.586 54.840 -0.296 0.000 0.745 84 L CB -0.696 41.232 42.059 -0.219 0.000 0.894 84 L HN 0.183 nan 8.230 nan 0.000 0.432 85 D N -0.146 120.140 120.400 -0.189 0.000 2.182 85 D HA -0.166 4.474 4.640 0.000 0.000 0.201 85 D C 1.827 178.054 176.300 -0.120 0.000 0.986 85 D CA 1.265 55.187 54.000 -0.130 0.000 0.847 85 D CB -0.117 40.627 40.800 -0.094 0.000 0.942 85 D HN 0.446 nan 8.370 nan 0.000 0.467 86 R N -0.656 119.779 120.500 -0.109 0.000 2.356 86 R HA 0.330 4.670 4.340 0.000 0.000 0.234 86 R C 1.062 177.284 176.300 -0.130 0.000 0.929 86 R CA 0.473 56.537 56.100 -0.060 0.000 1.084 86 R CB 0.413 30.729 30.300 0.026 0.000 1.105 86 R HN 0.110 nan 8.270 nan 0.000 0.515 87 G N 1.007 109.617 108.800 -0.318 0.000 2.141 87 G HA2 -0.263 3.697 3.960 0.000 0.000 0.231 87 G HA3 -0.263 3.697 3.960 0.000 0.000 0.231 87 G C -0.508 174.037 174.900 -0.592 0.000 0.984 87 G CA -0.343 44.469 45.100 -0.479 0.000 0.660 87 G HN 0.490 nan 8.290 nan 0.000 0.525 88 H N -0.242 118.537 119.070 -0.484 0.000 3.067 88 H HA 0.503 5.059 4.556 0.000 0.000 0.265 88 H C 0.757 175.859 175.328 -0.377 0.000 1.234 88 H CA -0.198 55.675 56.048 -0.291 0.000 1.452 88 H CB 0.030 29.633 29.762 -0.265 0.000 1.527 88 H HN 0.230 nan 8.280 nan 0.000 0.486 89 F N 1.380 121.376 119.950 0.077 0.000 2.749 89 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 89 F C 0.037 175.873 175.800 0.061 0.000 1.103 89 F CA -0.189 57.839 58.000 0.046 0.000 1.342 89 F CB 0.434 39.442 39.000 0.014 0.000 1.098 89 F HN 0.331 nan 8.300 nan 0.000 0.586 90 L N 0.210 121.573 121.223 0.232 0.000 2.289 90 L HA 0.325 4.665 4.340 0.000 0.000 0.285 90 L C 0.561 177.535 176.870 0.173 0.000 1.049 90 L CA -0.539 54.408 54.840 0.179 0.000 0.804 90 L CB 1.069 43.222 42.059 0.157 0.000 1.195 90 L HN -0.171 nan 8.230 nan 0.000 0.428 91 S N 1.665 117.433 115.700 0.114 0.000 2.568 91 S HA 0.660 5.130 4.470 0.000 0.000 0.282 91 S C 0.416 175.057 174.600 0.068 0.000 1.338 91 S CA 0.320 58.568 58.200 0.079 0.000 1.045 91 S CB 0.645 63.864 63.200 0.030 0.000 0.873 91 S HN 0.996 nan 8.310 nan 0.000 0.516 92 G N 0.940 109.748 108.800 0.013 0.000 2.324 92 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 92 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 92 G C -2.234 172.551 174.900 -0.191 0.000 1.297 92 G CA -1.158 43.903 45.100 -0.066 0.000 0.853 92 G HN 0.576 nan 8.290 nan 0.000 0.535 93 W N 1.375 122.563 121.300 -0.186 0.000 2.387 93 W HA 0.648 5.308 4.660 0.000 0.000 0.310 93 W C 0.327 176.657 176.519 -0.315 0.000 1.181 93 W CA 0.107 57.341 57.345 -0.184 0.000 1.333 93 W CB 0.573 29.928 29.460 -0.176 0.000 1.286 93 W HN 0.529 nan 8.180 nan 0.000 0.455 94 H N 0.035 119.122 119.070 0.029 0.000 2.710 94 H HA 0.511 5.067 4.556 0.000 0.000 0.361 94 H C 0.031 175.328 175.328 -0.053 0.000 1.175 94 H CA -1.050 54.971 56.048 -0.044 0.000 1.206 94 H CB 1.687 31.351 29.762 -0.164 0.000 1.750 94 H HN 0.118 nan 8.280 nan 0.000 0.553 95 T N 1.592 116.166 114.554 0.033 0.000 2.767 95 T HA 0.578 4.928 4.350 0.000 0.000 0.284 95 T C -0.086 174.494 174.700 -0.202 0.000 0.973 95 T CA -0.739 61.298 62.100 -0.105 0.000 0.996 95 T CB -0.226 68.548 68.868 -0.157 0.000 0.927 95 T HN 0.564 nan 8.240 nan 0.000 0.456 96 I N 1.570 121.988 120.570 -0.254 0.000 3.133 96 I HA 0.688 4.858 4.170 0.000 0.000 0.311 96 I C -1.559 174.311 176.117 -0.412 0.000 1.072 96 I CA -1.767 59.397 61.300 -0.228 0.000 1.015 96 I CB 1.877 39.815 38.000 -0.103 0.000 1.233 96 I HN 0.548 nan 8.210 nan 0.000 0.473 97 Y N 2.399 122.682 120.300 -0.029 0.000 2.376 97 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 97 Y C -0.043 175.841 175.900 -0.027 0.000 0.970 97 Y CA -0.626 57.460 58.100 -0.023 0.000 1.248 97 Y CB 1.407 39.854 38.460 -0.023 0.000 1.117 97 Y HN 0.376 nan 8.280 nan 0.000 0.476 98 L N 4.976 126.241 121.223 0.070 0.000 2.472 98 L HA 0.025 4.365 4.340 0.000 0.000 0.273 98 L C -1.260 175.635 176.870 0.041 0.000 1.254 98 L CA -1.243 53.615 54.840 0.031 0.000 0.823 98 L CB 0.223 42.284 42.059 0.003 0.000 1.096 98 L HN 0.402 nan 8.230 nan 0.000 0.521 99 P HA -0.141 nan 4.420 nan 0.000 0.221 99 P C 0.255 177.561 177.300 0.010 0.000 1.145 99 P CA 1.014 64.116 63.100 0.002 0.000 0.795 99 P CB -0.051 31.636 31.700 -0.022 0.000 0.775 100 D N -2.507 117.903 120.400 0.017 0.000 2.370 100 D HA 0.015 4.655 4.640 0.000 0.000 0.230 100 D C 0.086 176.409 176.300 0.039 0.000 1.143 100 D CA -0.791 53.223 54.000 0.023 0.000 0.834 100 D CB -1.538 39.276 40.800 0.023 0.000 0.944 100 D HN 0.009 nan 8.370 nan 0.000 0.504 101 c N 0.039 118.674 118.600 0.058 0.000 4.297 101 c HA -0.213 4.357 4.570 0.000 0.000 0.290 101 c C 0.768 174.943 174.090 0.141 0.000 1.444 101 c CA 0.149 56.538 56.329 0.100 0.000 1.982 101 c CB -2.710 39.827 42.510 0.044 0.000 1.276 101 c HN 0.594 nan 8.230 nan 0.000 0.797 102 R N 1.918 122.476 120.500 0.096 0.000 2.267 102 R HA 0.330 4.670 4.340 0.000 0.000 0.319 102 R C -2.006 174.321 176.300 0.045 0.000 1.067 102 R CA -0.973 55.169 56.100 0.070 0.000 0.936 102 R CB 0.786 31.107 30.300 0.035 0.000 1.006 102 R HN 0.300 nan 8.270 nan 0.000 0.452 103 P HA 0.081 nan 4.420 nan 0.000 0.275 103 P C -1.090 176.123 177.300 -0.145 0.000 1.227 103 P CA -0.106 62.883 63.100 -0.185 0.000 0.781 103 P CB 1.052 32.651 31.700 -0.169 0.000 0.906 104 L N 1.896 123.005 121.223 -0.191 0.000 2.543 104 L HA 0.283 4.623 4.340 0.000 0.000 0.265 104 L C -0.817 175.996 176.870 -0.095 0.000 0.945 104 L CA -0.373 54.402 54.840 -0.108 0.000 0.869 104 L CB 2.473 44.489 42.059 -0.073 0.000 1.294 104 L HN 0.255 nan 8.230 nan 0.000 0.405 105 T N 4.173 118.703 114.554 -0.041 0.000 2.728 105 T HA 0.449 4.799 4.350 0.000 0.000 0.296 105 T C -0.016 174.808 174.700 0.206 0.000 0.940 105 T CA -0.232 61.893 62.100 0.042 0.000 1.013 105 T CB 0.882 69.754 68.868 0.006 0.000 0.912 105 T HN 0.436 nan 8.240 nan 0.000 0.484 106 V N 2.423 122.431 119.914 0.156 0.000 3.103 106 V HA 0.788 4.908 4.120 0.000 0.000 0.318 106 V C -0.597 175.286 176.094 -0.351 0.000 1.114 106 V CA -1.449 60.852 62.300 0.002 0.000 1.020 106 V CB 1.740 33.526 31.823 -0.061 0.000 1.085 106 V HN 0.586 nan 8.190 nan 0.000 0.446 107 L N 2.552 123.234 121.223 -0.901 0.000 2.255 107 L HA 0.607 4.947 4.340 0.000 0.000 0.289 107 L C -0.243 176.375 176.870 -0.420 0.000 1.046 107 L CA 0.065 54.228 54.840 -1.128 0.000 0.816 107 L CB 0.016 41.236 42.059 -1.399 0.000 1.197 107 L HN 0.908 nan 8.230 nan 0.000 0.427 108 c N 4.005 122.465 118.600 -0.233 0.000 2.325 108 c HA 0.322 4.892 4.570 0.000 0.000 0.347 108 c C 0.156 174.217 174.090 -0.049 0.000 1.263 108 c CA -0.700 55.578 56.329 -0.085 0.000 1.806 108 c CB 0.131 42.609 42.510 -0.054 0.000 2.405 108 c HN 0.731 nan 8.230 nan 0.000 0.537 109 D N 4.047 124.451 120.400 0.006 0.000 2.411 109 D HA 0.219 4.859 4.640 0.000 0.000 0.225 109 D C 0.566 176.928 176.300 0.103 0.000 1.156 109 D CA -0.245 53.780 54.000 0.042 0.000 0.874 109 D CB 0.650 41.467 40.800 0.030 0.000 1.034 109 D HN 0.364 nan 8.370 nan 0.000 0.502 110 M N 2.353 121.993 119.600 0.067 0.000 2.428 110 M HA 0.088 4.568 4.480 0.000 0.000 0.239 110 M C 0.713 177.070 176.300 0.095 0.000 1.121 110 M CA 0.104 55.447 55.300 0.071 0.000 1.019 110 M CB 0.032 32.668 32.600 0.060 0.000 1.485 110 M HN 0.295 nan 8.290 nan 0.000 0.484 111 D N 0.344 120.790 120.400 0.077 0.000 2.431 111 D HA 0.045 4.685 4.640 0.000 0.000 0.227 111 D C -0.091 176.223 176.300 0.023 0.000 1.030 111 D CA 0.810 54.836 54.000 0.044 0.000 0.897 111 D CB 0.762 41.568 40.800 0.010 0.000 1.058 111 D HN 0.065 nan 8.370 nan 0.000 0.500 112 T N 0.910 115.482 114.554 0.030 0.000 2.856 112 T HA 0.166 4.516 4.350 0.000 0.000 0.292 112 T C -0.368 174.389 174.700 0.094 0.000 0.980 112 T CA -0.357 61.723 62.100 -0.033 0.000 1.091 112 T CB 1.205 69.967 68.868 -0.176 0.000 0.936 112 T HN 0.047 nan 8.240 nan 0.000 0.503 113 D N 1.663 122.071 120.400 0.014 0.000 2.810 113 D HA -0.207 4.433 4.640 0.000 0.000 0.224 113 D C 1.303 177.735 176.300 0.220 0.000 1.222 113 D CA 1.927 55.981 54.000 0.089 0.000 0.698 113 D CB -1.284 39.567 40.800 0.085 0.000 0.961 113 D HN 1.125 nan 8.370 nan 0.000 0.403 114 G N -0.664 108.203 108.800 0.112 0.000 2.284 114 G HA2 0.028 3.988 3.960 0.000 0.000 0.247 114 G HA3 0.028 3.988 3.960 0.000 0.000 0.247 114 G C 1.413 176.347 174.900 0.057 0.000 1.012 114 G CA 0.734 45.874 45.100 0.067 0.000 0.618 114 G HN 1.918 nan 8.290 nan 0.000 0.521 115 G N -1.143 107.746 108.800 0.148 0.000 2.828 115 G HA2 0.462 4.422 3.960 0.000 0.000 0.463 115 G HA3 0.462 4.422 3.960 0.000 0.000 0.463 115 G C 1.419 176.243 174.900 -0.127 0.000 1.394 115 G CA 1.253 46.420 45.100 0.111 0.000 0.862 115 G HN 2.586 nan 8.290 nan 0.000 0.540 116 G N -2.363 106.367 108.800 -0.116 0.000 2.132 116 G HA2 -0.128 3.832 3.960 0.000 0.000 0.234 116 G HA3 -0.128 3.832 3.960 0.000 0.000 0.234 116 G C 0.330 175.055 174.900 -0.291 0.000 0.989 116 G CA 0.901 45.853 45.100 -0.247 0.000 0.676 116 G HN 1.554 nan 8.290 nan 0.000 0.522 117 W N 0.757 122.009 121.300 -0.079 0.000 2.315 117 W HA 0.605 5.265 4.660 0.000 0.000 0.316 117 W C 0.572 177.038 176.519 -0.087 0.000 1.211 117 W CA -0.310 56.990 57.345 -0.074 0.000 1.201 117 W CB 1.098 30.510 29.460 -0.079 0.000 1.184 117 W HN 0.044 nan 8.180 nan 0.000 0.544 118 T N 2.805 117.465 114.554 0.176 0.000 2.749 118 T HA 0.379 4.729 4.350 0.000 0.000 0.287 118 T C -0.401 174.362 174.700 0.104 0.000 0.970 118 T CA -0.650 61.499 62.100 0.080 0.000 0.980 118 T CB 0.710 69.609 68.868 0.052 0.000 0.924 118 T HN 0.096 nan 8.240 nan 0.000 0.456 119 V N 5.514 125.439 119.914 0.017 0.000 2.383 119 V HA 0.286 4.406 4.120 0.000 0.000 0.275 119 V C 0.486 176.633 176.094 0.088 0.000 1.036 119 V CA -0.512 61.769 62.300 -0.032 0.000 0.889 119 V CB 0.166 31.955 31.823 -0.057 0.000 0.985 119 V HN 0.981 nan 8.190 nan 0.000 0.459 120 F N 1.377 121.297 119.950 -0.049 0.000 2.704 120 F HA 0.494 5.021 4.527 0.000 0.000 0.304 120 F C 0.515 176.163 175.800 -0.253 0.000 1.094 120 F CA -0.115 57.816 58.000 -0.115 0.000 1.275 120 F CB 0.387 39.214 39.000 -0.288 0.000 1.073 120 F HN 0.440 nan 8.300 nan 0.000 0.586 121 Q N 1.885 121.327 119.800 -0.597 0.000 2.284 121 Q HA 0.441 4.781 4.340 0.000 0.000 0.269 121 Q C -1.737 173.915 176.000 -0.579 0.000 1.026 121 Q CA -0.512 55.034 55.803 -0.428 0.000 0.831 121 Q CB 2.773 31.489 28.738 -0.038 0.000 1.322 121 Q HN 0.557 nan 8.270 nan 0.000 0.419 122 R N 2.777 122.884 120.500 -0.655 0.000 2.522 122 R HA 0.503 4.843 4.340 0.000 0.000 0.283 122 R C -1.338 174.824 176.300 -0.231 0.000 1.074 122 R CA -0.567 55.243 56.100 -0.482 0.000 0.925 122 R CB 1.176 31.089 30.300 -0.645 0.000 1.205 122 R HN 0.469 nan 8.270 nan 0.000 0.436 123 R N 3.491 123.895 120.500 -0.160 0.000 2.480 123 R HA 0.365 4.705 4.340 0.000 0.000 0.306 123 R C -0.368 175.944 176.300 0.020 0.000 0.958 123 R CA -0.585 55.467 56.100 -0.080 0.000 0.861 123 R CB 1.888 32.145 30.300 -0.071 0.000 1.171 123 R HN 0.495 nan 8.270 nan 0.000 0.445 124 V N 1.292 121.218 119.914 0.020 0.000 3.305 124 V HA 0.008 4.128 4.120 0.000 0.000 0.247 124 V C 0.048 176.138 176.094 -0.006 0.000 1.426 124 V CA 1.282 63.603 62.300 0.035 0.000 1.162 124 V CB 0.627 32.469 31.823 0.030 0.000 0.961 124 V HN 0.835 nan 8.190 nan 0.000 0.449 125 D N -1.862 118.348 120.400 -0.316 0.000 2.412 125 D HA 0.197 4.837 4.640 0.000 0.000 0.326 125 D C 1.371 177.038 176.300 -1.056 0.000 1.209 125 D CA 0.887 54.611 54.000 -0.460 0.000 0.876 125 D CB 0.223 40.943 40.800 -0.133 0.000 1.344 125 D HN 0.599 nan 8.370 nan 0.000 0.503 126 G N 0.964 108.996 108.800 -1.280 0.000 2.155 126 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 126 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 126 G C 1.215 175.995 174.900 -0.200 0.000 0.983 126 G CA 1.243 45.873 45.100 -0.783 0.000 0.676 126 G HN 0.903 nan 8.290 nan 0.000 0.528 127 S N -1.803 113.816 115.700 -0.135 0.000 2.419 127 S HA 0.259 4.729 4.470 0.000 0.000 0.233 127 S C 1.006 175.653 174.600 0.080 0.000 1.016 127 S CA 1.233 59.431 58.200 -0.003 0.000 0.974 127 S CB 0.287 63.493 63.200 0.011 0.000 0.786 127 S HN 0.984 nan 8.310 nan 0.000 0.492 128 V N 2.187 122.198 119.914 0.163 0.000 2.581 128 V HA 0.433 4.553 4.120 0.000 0.000 0.303 128 V C -0.548 175.753 176.094 0.345 0.000 1.041 128 V CA -0.992 61.455 62.300 0.245 0.000 0.907 128 V CB 1.674 33.685 31.823 0.314 0.000 0.994 128 V HN 0.252 nan 8.190 nan 0.000 0.442 129 D N 2.010 122.546 120.400 0.225 0.000 2.325 129 D HA 0.261 4.901 4.640 0.000 0.000 0.251 129 D C 0.022 176.437 176.300 0.192 0.000 1.196 129 D CA 0.055 54.191 54.000 0.226 0.000 0.866 129 D CB 0.814 41.680 40.800 0.110 0.000 1.101 129 D HN 0.354 nan 8.370 nan 0.000 0.476 130 F N 2.531 122.613 119.950 0.221 0.000 2.695 130 F HA 0.130 4.657 4.527 -0.000 0.000 0.303 130 F C 0.417 176.393 175.800 0.294 0.000 1.091 130 F CA -0.397 57.785 58.000 0.303 0.000 1.300 130 F CB -0.058 39.178 39.000 0.393 0.000 1.071 130 F HN 0.417 nan 8.300 nan 0.000 0.578 131 Y N 3.231 123.644 120.300 0.188 0.000 2.667 131 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 131 Y C 0.117 176.047 175.900 0.051 0.000 1.303 131 Y CA -0.921 57.257 58.100 0.130 0.000 1.769 131 Y CB -0.778 37.737 38.460 0.092 0.000 1.804 131 Y HN -0.185 nan 8.280 nan 0.000 0.451 132 R N 1.405 121.890 120.500 -0.026 0.000 2.832 132 R HA 0.271 4.611 4.340 0.000 0.000 0.271 132 R C -0.111 176.178 176.300 -0.019 0.000 0.996 132 R CA -0.879 55.124 56.100 -0.161 0.000 0.977 132 R CB 0.630 30.628 30.300 -0.502 0.000 1.168 132 R HN 0.537 nan 8.270 nan 0.000 0.482 133 D N -0.280 120.097 120.400 -0.039 0.000 2.380 133 D HA -0.089 4.551 4.640 0.000 0.000 0.254 133 D C 0.969 177.415 176.300 0.243 0.000 1.288 133 D CA -0.426 53.619 54.000 0.075 0.000 1.008 133 D CB 0.533 41.363 40.800 0.050 0.000 1.099 133 D HN 0.509 nan 8.370 nan 0.000 0.537 134 W N 0.100 121.457 121.300 0.095 0.000 2.354 134 W HA -0.202 4.458 4.660 -0.000 0.000 0.315 134 W C 1.995 178.623 176.519 0.182 0.000 1.206 134 W CA 1.993 59.439 57.345 0.168 0.000 1.290 134 W CB -0.449 29.093 29.460 0.137 0.000 1.152 134 W HN 0.512 nan 8.180 nan 0.000 0.489 135 A N 0.307 123.302 122.820 0.291 0.000 1.978 135 A HA -0.216 4.104 4.320 0.000 0.000 0.220 135 A C 1.873 179.500 177.584 0.072 0.000 1.170 135 A CA 2.537 54.674 52.037 0.168 0.000 0.636 135 A CB -1.151 17.943 19.000 0.157 0.000 0.810 135 A HN 0.341 nan 8.150 nan 0.000 0.448 136 T N -1.963 112.620 114.554 0.048 0.000 2.851 136 T HA -0.054 4.296 4.350 0.000 0.000 0.262 136 T C 1.695 176.402 174.700 0.013 0.000 1.043 136 T CA 1.349 63.433 62.100 -0.026 0.000 1.140 136 T CB -0.375 68.370 68.868 -0.205 0.000 0.872 136 T HN 0.528 nan 8.240 nan 0.000 0.446 137 Y N 1.545 121.834 120.300 -0.019 0.000 2.352 137 Y HA 0.021 4.571 4.550 -0.000 0.000 0.292 137 Y C 2.500 178.337 175.900 -0.104 0.000 1.136 137 Y CA 0.901 58.989 58.100 -0.021 0.000 1.227 137 Y CB -0.060 38.289 38.460 -0.185 0.000 0.991 137 Y HN 0.072 nan 8.280 nan 0.000 0.545 138 K N 0.647 120.982 120.400 -0.109 0.000 2.032 138 K HA -0.267 4.053 4.320 0.000 0.000 0.209 138 K C 1.933 178.517 176.600 -0.027 0.000 1.048 138 K CA 2.065 58.255 56.287 -0.162 0.000 0.927 138 K CB -0.117 32.339 32.500 -0.073 0.000 0.712 138 K HN 0.513 nan 8.250 nan 0.000 0.441 139 Q N -0.688 119.136 119.800 0.040 0.000 2.384 139 Q HA 0.163 4.503 4.340 0.000 0.000 0.207 139 Q C 0.250 176.292 176.000 0.070 0.000 0.904 139 Q CA 0.391 56.225 55.803 0.052 0.000 0.933 139 Q CB 0.742 29.513 28.738 0.054 0.000 1.077 139 Q HN 0.289 nan 8.270 nan 0.000 0.522 140 G N 1.172 110.058 108.800 0.144 0.000 2.690 140 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 140 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 140 G C -0.654 174.346 174.900 0.166 0.000 1.277 140 G CA -0.410 44.768 45.100 0.129 0.000 0.799 140 G HN 0.649 nan 8.290 nan 0.000 0.613 141 F N -1.447 118.497 119.950 -0.010 0.000 2.770 141 F HA 0.880 5.407 4.527 0.000 0.000 0.313 141 F C 0.594 176.377 175.800 -0.028 0.000 1.154 141 F CA 0.112 58.064 58.000 -0.079 0.000 0.923 141 F CB 1.038 39.919 39.000 -0.198 0.000 1.301 141 F HN 2.536 nan 8.300 nan 0.000 0.449 142 G N 0.630 109.505 108.800 0.126 0.000 2.396 142 G HA2 0.405 4.365 3.960 0.000 0.000 0.254 142 G HA3 0.405 4.365 3.960 0.000 0.000 0.254 142 G C -1.479 173.454 174.900 0.054 0.000 1.248 142 G CA -0.436 44.724 45.100 0.100 0.000 1.033 142 G HN 1.651 nan 8.290 nan 0.000 0.502 143 S N -1.075 114.682 115.700 0.095 0.000 2.557 143 S HA 0.593 5.063 4.470 0.000 0.000 0.291 143 S C 1.259 175.831 174.600 -0.046 0.000 1.116 143 S CA -0.066 58.126 58.200 -0.014 0.000 0.992 143 S CB 1.523 64.737 63.200 0.024 0.000 1.028 143 S HN 0.738 nan 8.310 nan 0.000 0.484 144 R N 2.299 122.561 120.500 -0.397 0.000 2.200 144 R HA -0.057 4.283 4.340 0.000 0.000 0.234 144 R C 0.952 177.195 176.300 -0.095 0.000 1.127 144 R CA 0.936 56.614 56.100 -0.702 0.000 0.989 144 R CB -0.282 29.098 30.300 -1.533 0.000 0.869 144 R HN 0.485 nan 8.270 nan 0.000 0.459 145 L N -1.013 120.179 121.223 -0.052 0.000 2.552 145 L HA 0.060 4.400 4.340 0.000 0.000 0.227 145 L C 1.314 178.271 176.870 0.146 0.000 1.146 145 L CA 1.194 56.065 54.840 0.051 0.000 0.858 145 L CB -0.045 42.015 42.059 0.003 0.000 0.969 145 L HN 0.273 nan 8.230 nan 0.000 0.451 146 G N -2.047 106.886 108.800 0.222 0.000 3.454 146 G HA2 0.154 4.114 3.960 0.000 0.000 0.162 146 G HA3 0.154 4.114 3.960 0.000 0.000 0.162 146 G C -0.699 174.405 174.900 0.339 0.000 1.223 146 G CA -0.501 44.739 45.100 0.233 0.000 1.394 146 G HN 0.125 nan 8.290 nan 0.000 0.709 147 E N 0.147 120.516 120.200 0.282 0.000 2.319 147 E HA 0.574 4.924 4.350 0.000 0.000 0.268 147 E C -0.990 175.875 176.600 0.441 0.000 1.050 147 E CA -0.223 56.363 56.400 0.310 0.000 0.878 147 E CB 1.483 31.390 29.700 0.346 0.000 1.066 147 E HN 0.500 nan 8.360 nan 0.000 0.406 148 F N -1.227 118.908 119.950 0.309 0.000 2.799 148 F HA 0.447 4.974 4.527 -0.000 0.000 0.316 148 F C -2.096 173.743 175.800 0.065 0.000 1.155 148 F CA -1.264 56.760 58.000 0.041 0.000 0.916 148 F CB 1.129 40.171 39.000 0.070 0.000 1.294 148 F HN 0.517 nan 8.300 nan 0.000 0.447 149 W N 5.740 126.796 121.300 -0.406 0.000 2.619 149 W HA 0.387 5.047 4.660 0.000 0.000 0.327 149 W C -0.380 176.107 176.519 -0.054 0.000 1.027 149 W CA -0.909 56.280 57.345 -0.259 0.000 1.233 149 W CB 2.128 31.185 29.460 -0.672 0.000 1.370 149 W HN 0.881 nan 8.180 nan 0.000 0.453 150 L N 4.689 125.836 121.223 -0.127 0.000 2.191 150 L HA 0.027 4.367 4.340 0.000 0.000 0.212 150 L C 0.928 177.712 176.870 -0.144 0.000 1.103 150 L CA 2.153 56.954 54.840 -0.065 0.000 0.769 150 L CB -0.418 41.623 42.059 -0.030 0.000 0.908 150 L HN 0.744 nan 8.230 nan 0.000 0.438 151 G N -0.908 107.731 108.800 -0.269 0.000 3.069 151 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 151 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 151 G C -0.017 174.795 174.900 -0.146 0.000 1.161 151 G CA -0.221 44.868 45.100 -0.018 0.000 0.804 151 G HN 0.089 nan 8.290 nan 0.000 0.608 152 N N 0.669 119.276 118.700 -0.155 0.000 2.166 152 N HA -0.081 4.659 4.740 0.000 0.000 0.186 152 N C 1.674 176.985 175.510 -0.332 0.000 1.019 152 N CA 1.543 54.275 53.050 -0.531 0.000 0.856 152 N CB -0.063 37.530 38.487 -1.489 0.000 0.993 152 N HN 0.649 nan 8.380 nan 0.000 0.426 153 D N 0.998 121.327 120.400 -0.119 0.000 2.084 153 D HA -0.085 4.555 4.640 0.000 0.000 0.194 153 D C 1.558 177.898 176.300 0.066 0.000 0.990 153 D CA 0.814 54.880 54.000 0.111 0.000 0.826 153 D CB -0.454 40.421 40.800 0.126 0.000 0.971 153 D HN 0.212 nan 8.370 nan 0.000 0.453 154 N N 0.781 119.472 118.700 -0.015 0.000 2.061 154 N HA -0.130 4.610 4.740 0.000 0.000 0.193 154 N C 2.161 177.626 175.510 -0.075 0.000 1.030 154 N CA 0.593 53.618 53.050 -0.041 0.000 0.856 154 N CB -0.406 38.046 38.487 -0.057 0.000 1.023 154 N HN 0.299 nan 8.380 nan 0.000 0.424 155 I N 0.652 121.136 120.570 -0.143 0.000 2.208 155 I HA -0.289 3.881 4.170 0.000 0.000 0.245 155 I C 2.497 178.565 176.117 -0.080 0.000 1.097 155 I CA 1.152 62.326 61.300 -0.209 0.000 1.363 155 I CB -0.454 37.302 38.000 -0.406 0.000 1.051 155 I HN 0.336 nan 8.210 nan 0.000 0.413 156 H N 1.497 120.522 119.070 -0.076 0.000 2.290 156 H HA -0.207 4.349 4.556 0.000 0.000 0.298 156 H C 2.288 177.607 175.328 -0.015 0.000 1.087 156 H CA 1.763 57.804 56.048 -0.011 0.000 1.291 156 H CB 0.155 29.974 29.762 0.093 0.000 1.369 156 H HN 0.325 nan 8.280 nan 0.000 0.492 157 A N 1.364 124.070 122.820 -0.190 0.000 1.927 157 A HA -0.176 4.144 4.320 0.000 0.000 0.220 157 A C 2.630 180.109 177.584 -0.175 0.000 1.185 157 A CA 1.724 53.628 52.037 -0.221 0.000 0.639 157 A CB -0.973 17.980 19.000 -0.077 0.000 0.820 157 A HN 0.486 nan 8.150 nan 0.000 0.451 158 L N -0.479 120.675 121.223 -0.115 0.000 2.552 158 L HA -0.024 4.316 4.340 0.000 0.000 0.227 158 L C 1.801 178.636 176.870 -0.059 0.000 1.146 158 L CA 1.346 56.143 54.840 -0.072 0.000 0.858 158 L CB -0.039 41.995 42.059 -0.042 0.000 0.969 158 L HN 0.680 nan 8.230 nan 0.000 0.451 159 T N -6.485 108.013 114.554 -0.094 0.000 3.144 159 T HA 0.307 4.657 4.350 0.000 0.000 0.290 159 T C 1.309 175.954 174.700 -0.092 0.000 0.966 159 T CA 0.327 62.397 62.100 -0.051 0.000 0.907 159 T CB 0.572 69.439 68.868 -0.002 0.000 1.152 159 T HN 0.061 nan 8.240 nan 0.000 0.532 160 A N 0.993 123.699 122.820 -0.190 0.000 1.930 160 A HA 0.269 4.589 4.320 0.000 0.000 0.215 160 A C 1.390 178.920 177.584 -0.089 0.000 1.176 160 A CA 0.821 52.730 52.037 -0.213 0.000 0.632 160 A CB -0.191 18.528 19.000 -0.468 0.000 0.819 160 A HN 0.467 nan 8.150 nan 0.000 0.445 161 Q N -0.879 118.874 119.800 -0.079 0.000 2.464 161 Q HA 0.508 4.848 4.340 0.000 0.000 0.256 161 Q C -0.185 175.796 176.000 -0.032 0.000 1.020 161 Q CA 0.477 56.254 55.803 -0.044 0.000 0.716 161 Q CB 0.631 29.344 28.738 -0.043 0.000 1.230 161 Q HN 1.004 nan 8.270 nan 0.000 0.494 162 G N 0.899 109.688 108.800 -0.019 0.000 2.298 162 G HA2 -0.006 3.954 3.960 0.000 0.000 0.309 162 G HA3 -0.006 3.954 3.960 0.000 0.000 0.309 162 G C -1.200 173.700 174.900 -0.000 0.000 1.279 162 G CA -0.468 44.625 45.100 -0.012 0.000 1.042 162 G HN 0.340 nan 8.290 nan 0.000 0.480 163 T N 1.597 116.154 114.554 0.005 0.000 2.912 163 T HA 0.645 4.995 4.350 0.000 0.000 0.326 163 T C -0.106 174.614 174.700 0.033 0.000 1.080 163 T CA -0.021 62.094 62.100 0.024 0.000 1.000 163 T CB 1.041 69.922 68.868 0.023 0.000 1.008 163 T HN 0.715 nan 8.240 nan 0.000 0.473 164 S N 3.636 119.378 115.700 0.069 0.000 2.480 164 S HA 0.290 4.760 4.470 0.000 0.000 0.286 164 S C 0.519 175.213 174.600 0.157 0.000 1.180 164 S CA -1.061 57.196 58.200 0.094 0.000 1.075 164 S CB 0.792 64.076 63.200 0.139 0.000 0.996 164 S HN 0.778 nan 8.310 nan 0.000 0.487 165 E N 1.848 122.133 120.200 0.142 0.000 2.371 165 E HA 0.503 4.853 4.350 0.000 0.000 0.257 165 E C -0.741 176.083 176.600 0.373 0.000 1.134 165 E CA -0.808 55.740 56.400 0.248 0.000 0.919 165 E CB 0.605 30.446 29.700 0.234 0.000 1.025 165 E HN 0.350 nan 8.360 nan 0.000 0.438 166 L N 0.552 121.994 121.223 0.365 0.000 2.385 166 L HA 0.463 4.803 4.340 0.000 0.000 0.273 166 L C -1.040 175.928 176.870 0.163 0.000 0.990 166 L CA -0.532 54.447 54.840 0.233 0.000 0.821 166 L CB 1.873 43.955 42.059 0.040 0.000 1.279 166 L HN 0.603 nan 8.230 nan 0.000 0.412 167 R N 2.766 123.190 120.500 -0.128 0.000 2.480 167 R HA 0.605 4.945 4.340 0.000 0.000 0.306 167 R C -1.180 174.943 176.300 -0.294 0.000 0.958 167 R CA -0.457 55.454 56.100 -0.316 0.000 0.861 167 R CB 1.761 31.506 30.300 -0.926 0.000 1.171 167 R HN 0.757 nan 8.270 nan 0.000 0.445 168 T N 3.235 117.678 114.554 -0.185 0.000 2.767 168 T HA 0.249 4.599 4.350 0.000 0.000 0.288 168 T C -0.884 173.624 174.700 -0.319 0.000 0.963 168 T CA -0.410 61.517 62.100 -0.288 0.000 1.019 168 T CB 0.833 69.466 68.868 -0.392 0.000 0.923 168 T HN 0.410 nan 8.240 nan 0.000 0.468 169 D N 3.504 123.705 120.400 -0.332 0.000 2.391 169 D HA 0.498 5.138 4.640 0.000 0.000 0.245 169 D C -0.468 175.640 176.300 -0.320 0.000 1.069 169 D CA -0.291 53.546 54.000 -0.272 0.000 0.831 169 D CB 2.002 42.649 40.800 -0.255 0.000 1.204 169 D HN 0.321 nan 8.370 nan 0.000 0.503 170 L N 1.216 122.240 121.223 -0.332 0.000 2.354 170 L HA 0.652 4.992 4.340 0.000 0.000 0.264 170 L C -0.765 176.004 176.870 -0.168 0.000 1.008 170 L CA -1.069 53.492 54.840 -0.465 0.000 0.819 170 L CB 2.627 44.069 42.059 -1.028 0.000 1.339 170 L HN 0.014 nan 8.230 nan 0.000 0.420 171 V N 0.549 120.449 119.914 -0.023 0.000 2.610 171 V HA 0.220 4.340 4.120 0.000 0.000 0.298 171 V C -0.872 175.304 176.094 0.138 0.000 1.067 171 V CA -0.900 61.444 62.300 0.074 0.000 0.894 171 V CB 1.793 33.618 31.823 0.003 0.000 1.015 171 V HN 0.847 nan 8.190 nan 0.000 0.432 172 D N 2.979 123.453 120.400 0.124 0.000 2.414 172 D HA 0.236 4.876 4.640 0.000 0.000 0.251 172 D C 0.678 176.946 176.300 -0.053 0.000 1.252 172 D CA -0.355 53.683 54.000 0.063 0.000 0.999 172 D CB 0.688 41.460 40.800 -0.046 0.000 1.093 172 D HN 0.258 nan 8.370 nan 0.000 0.515 173 F N -1.361 118.663 119.950 0.123 0.000 2.615 173 F HA 0.116 4.643 4.527 0.000 0.000 0.297 173 F C 2.282 178.098 175.800 0.027 0.000 1.124 173 F CA 0.335 58.377 58.000 0.070 0.000 1.451 173 F CB -0.118 38.920 39.000 0.063 0.000 1.103 173 F HN 0.344 nan 8.300 nan 0.000 0.569 174 E N 0.015 120.313 120.200 0.164 0.000 2.511 174 E HA -0.117 4.233 4.350 0.000 0.000 0.196 174 E C 0.001 176.576 176.600 -0.043 0.000 1.066 174 E CA 0.485 56.914 56.400 0.048 0.000 0.871 174 E CB -0.082 29.621 29.700 0.005 0.000 0.863 174 E HN 0.262 nan 8.360 nan 0.000 0.520 175 D N -0.552 119.793 120.400 -0.090 0.000 3.027 175 D HA -0.141 4.499 4.640 0.000 0.000 0.219 175 D C -1.310 174.704 176.300 -0.477 0.000 1.110 175 D CA 0.256 54.115 54.000 -0.235 0.000 0.841 175 D CB -1.073 39.620 40.800 -0.178 0.000 1.096 175 D HN 0.159 nan 8.370 nan 0.000 0.435 176 N N 1.280 119.781 118.700 -0.332 0.000 2.439 176 N HA 0.200 4.940 4.740 0.000 0.000 0.249 176 N C -0.539 174.815 175.510 -0.260 0.000 1.003 176 N CA -0.144 52.704 53.050 -0.337 0.000 0.942 176 N CB 0.452 38.849 38.487 -0.151 0.000 1.115 176 N HN 0.225 nan 8.380 nan 0.000 0.505 177 Y N 0.910 121.215 120.300 0.008 0.000 2.425 177 Y HA 0.167 4.717 4.550 0.000 0.000 0.331 177 Y C 0.982 176.904 175.900 0.037 0.000 1.157 177 Y CA -0.243 57.855 58.100 -0.003 0.000 1.372 177 Y CB 0.630 39.069 38.460 -0.036 0.000 1.253 177 Y HN 0.210 nan 8.280 nan 0.000 0.536 178 Q N 3.418 123.313 119.800 0.159 0.000 2.421 178 Q HA 0.617 4.957 4.340 0.000 0.000 0.280 178 Q C -1.472 174.599 176.000 0.118 0.000 1.085 178 Q CA -1.053 54.835 55.803 0.141 0.000 0.807 178 Q CB 3.026 31.782 28.738 0.030 0.000 1.405 178 Q HN 0.658 nan 8.270 nan 0.000 0.419 179 F N -1.123 118.725 119.950 -0.170 0.000 2.662 179 F HA 0.940 5.467 4.527 -0.000 0.000 0.312 179 F C -1.811 173.876 175.800 -0.189 0.000 1.113 179 F CA -1.325 56.531 58.000 -0.241 0.000 0.951 179 F CB 1.142 40.017 39.000 -0.208 0.000 1.344 179 F HN 0.552 nan 8.300 nan 0.000 0.462 180 A N 2.193 124.799 122.820 -0.356 0.000 2.422 180 A HA 0.743 5.063 4.320 0.000 0.000 0.302 180 A C -1.550 175.944 177.584 -0.149 0.000 1.041 180 A CA -0.870 50.997 52.037 -0.284 0.000 0.708 180 A CB 1.868 20.998 19.000 0.216 0.000 1.257 180 A HN 0.974 nan 8.150 nan 0.000 0.414 181 K N 1.280 121.441 120.400 -0.399 0.000 2.318 181 K HA 0.725 5.045 4.320 0.000 0.000 0.249 181 K C -1.978 174.341 176.600 -0.468 0.000 0.942 181 K CA -0.473 55.686 56.287 -0.213 0.000 0.808 181 K CB 1.431 33.885 32.500 -0.078 0.000 1.189 181 K HN 0.690 nan 8.250 nan 0.000 0.428 182 Y N 1.250 121.579 120.300 0.048 0.000 2.512 182 Y HA 0.349 4.899 4.550 -0.000 0.000 0.348 182 Y C 1.096 177.067 175.900 0.117 0.000 0.990 182 Y CA -1.046 57.116 58.100 0.103 0.000 1.033 182 Y CB 1.787 40.363 38.460 0.194 0.000 1.259 182 Y HN 0.527 nan 8.280 nan 0.000 0.461 183 R N 0.846 121.488 120.500 0.236 0.000 2.081 183 R HA -0.062 4.278 4.340 0.000 0.000 0.235 183 R C -0.024 176.383 176.300 0.178 0.000 1.131 183 R CA 1.479 57.679 56.100 0.165 0.000 0.960 183 R CB -0.094 30.281 30.300 0.125 0.000 0.856 183 R HN 0.764 nan 8.270 nan 0.000 0.436 184 S N -2.064 113.766 115.700 0.216 0.000 2.579 184 S HA 0.583 5.053 4.470 0.000 0.000 0.272 184 S C -1.094 173.659 174.600 0.256 0.000 1.141 184 S CA -0.978 57.339 58.200 0.195 0.000 0.843 184 S CB 2.259 65.527 63.200 0.115 0.000 1.122 184 S HN 0.155 nan 8.310 nan 0.000 0.468 185 F N 0.771 120.742 119.950 0.034 0.000 2.623 185 F HA 0.748 5.275 4.527 0.000 0.000 0.323 185 F C -1.236 174.534 175.800 -0.050 0.000 1.158 185 F CA -0.278 57.706 58.000 -0.026 0.000 1.030 185 F CB 1.395 40.399 39.000 0.007 0.000 1.280 185 F HN 0.965 nan 8.300 nan 0.000 0.474 186 K N 5.542 125.516 120.400 -0.710 0.000 2.542 186 K HA 0.699 5.019 4.320 0.000 0.000 0.259 186 K C -2.047 174.192 176.600 -0.601 0.000 0.932 186 K CA -0.894 55.105 56.287 -0.479 0.000 0.820 186 K CB 2.398 34.780 32.500 -0.197 0.000 1.345 186 K HN 0.641 nan 8.250 nan 0.000 0.432 187 V N 1.099 120.816 119.914 -0.328 0.000 2.540 187 V HA 0.863 4.983 4.120 0.000 0.000 0.302 187 V C -0.077 176.071 176.094 0.090 0.000 1.035 187 V CA -0.427 61.798 62.300 -0.125 0.000 0.873 187 V CB 1.208 33.023 31.823 -0.012 0.000 0.992 187 V HN 0.955 nan 8.190 nan 0.000 0.428 188 A N 4.619 127.441 122.820 0.003 0.000 2.364 188 A HA 0.388 4.708 4.320 0.000 0.000 0.258 188 A C 0.507 177.818 177.584 -0.456 0.000 1.131 188 A CA 0.378 52.324 52.037 -0.152 0.000 0.800 188 A CB -0.081 18.862 19.000 -0.096 0.000 1.086 188 A HN 1.204 nan 8.150 nan 0.000 0.508 189 D N -1.189 118.777 120.400 -0.724 0.000 2.478 189 D HA 0.046 4.686 4.640 0.000 0.000 0.269 189 D C 0.712 176.653 176.300 -0.599 0.000 1.232 189 D CA -0.014 53.582 54.000 -0.673 0.000 1.059 189 D CB 0.545 41.043 40.800 -0.503 0.000 1.104 189 D HN 0.683 nan 8.370 nan 0.000 0.566 190 E N -0.314 119.520 120.200 -0.611 0.000 2.118 190 E HA -0.203 4.147 4.350 0.000 0.000 0.195 190 E C 2.051 178.489 176.600 -0.270 0.000 0.992 190 E CA 1.291 57.282 56.400 -0.681 0.000 0.804 190 E CB -0.320 29.265 29.700 -0.191 0.000 0.741 190 E HN 0.558 nan 8.360 nan 0.000 0.458 191 A N 0.706 123.425 122.820 -0.169 0.000 1.986 191 A HA -0.213 4.107 4.320 0.000 0.000 0.220 191 A C 1.936 179.467 177.584 -0.088 0.000 1.171 191 A CA 1.807 53.790 52.037 -0.090 0.000 0.640 191 A CB -0.327 18.633 19.000 -0.066 0.000 0.811 191 A HN 0.208 nan 8.150 nan 0.000 0.451 192 E N -0.890 119.230 120.200 -0.133 0.000 2.444 192 E HA 0.189 4.539 4.350 0.000 0.000 0.191 192 E C -0.072 176.510 176.600 -0.031 0.000 1.041 192 E CA -0.070 56.282 56.400 -0.079 0.000 0.883 192 E CB -0.428 29.217 29.700 -0.093 0.000 1.024 192 E HN 0.449 nan 8.360 nan 0.000 0.470 193 K N -0.134 120.237 120.400 -0.050 0.000 3.096 193 K HA -0.243 4.077 4.320 0.000 0.000 0.266 193 K C -0.941 175.815 176.600 0.260 0.000 1.043 193 K CA 0.573 56.951 56.287 0.151 0.000 0.758 193 K CB -1.907 30.724 32.500 0.218 0.000 1.260 193 K HN 0.322 nan 8.250 nan 0.000 0.481 194 Y N -1.864 118.557 120.300 0.202 0.000 3.054 194 Y HA -0.355 4.195 4.550 0.000 0.000 0.210 194 Y C 0.910 176.981 175.900 0.286 0.000 1.212 194 Y CA 0.883 59.077 58.100 0.156 0.000 1.118 194 Y CB -1.913 36.595 38.460 0.080 0.000 1.292 194 Y HN 0.455 nan 8.280 nan 0.000 0.533 195 N N 0.826 119.678 118.700 0.254 0.000 2.412 195 N HA 0.111 4.851 4.740 0.000 0.000 0.254 195 N C -0.209 175.320 175.510 0.032 0.000 1.232 195 N CA -0.203 52.962 53.050 0.191 0.000 0.880 195 N CB 0.490 39.021 38.487 0.074 0.000 1.076 195 N HN 0.364 nan 8.380 nan 0.000 0.458 196 L N 4.777 125.918 121.223 -0.136 0.000 2.276 196 L HA 0.330 4.670 4.340 0.000 0.000 0.286 196 L C -1.025 175.631 176.870 -0.357 0.000 1.061 196 L CA -0.478 54.038 54.840 -0.540 0.000 0.807 196 L CB 1.238 42.621 42.059 -1.126 0.000 1.177 196 L HN 0.212 nan 8.230 nan 0.000 0.429 197 V N 6.385 126.075 119.914 -0.373 0.000 2.326 197 V HA 0.403 4.523 4.120 0.000 0.000 0.281 197 V C -0.254 175.708 176.094 -0.220 0.000 1.015 197 V CA -0.619 61.543 62.300 -0.229 0.000 0.823 197 V CB 1.074 32.809 31.823 -0.146 0.000 1.009 197 V HN 0.623 nan 8.190 nan 0.000 0.436 198 L N 4.620 125.760 121.223 -0.138 0.000 2.295 198 L HA 0.856 5.196 4.340 0.000 0.000 0.285 198 L C 0.873 177.781 176.870 0.063 0.000 1.035 198 L CA 0.621 55.439 54.840 -0.036 0.000 0.806 198 L CB 1.425 43.449 42.059 -0.058 0.000 1.214 198 L HN 0.709 nan 8.230 nan 0.000 0.426 199 G N 2.742 111.624 108.800 0.136 0.000 2.508 199 G HA2 0.519 4.479 3.960 0.000 0.000 0.278 199 G HA3 0.519 4.479 3.960 0.000 0.000 0.278 199 G C -0.604 174.459 174.900 0.271 0.000 1.389 199 G CA -0.238 44.964 45.100 0.169 0.000 1.050 199 G HN 0.964 nan 8.290 nan 0.000 0.522 200 A N -0.958 121.999 122.820 0.229 0.000 2.462 200 A HA 0.422 4.742 4.320 0.000 0.000 0.243 200 A C -0.275 177.481 177.584 0.286 0.000 1.076 200 A CA -0.371 51.814 52.037 0.247 0.000 0.773 200 A CB -0.044 19.047 19.000 0.151 0.000 1.010 200 A HN 0.695 nan 8.150 nan 0.000 0.493 201 F N 3.741 123.758 119.950 0.112 0.000 2.506 201 F HA 0.295 4.822 4.527 0.000 0.000 0.371 201 F C 0.965 176.674 175.800 -0.152 0.000 1.078 201 F CA 0.087 57.961 58.000 -0.211 0.000 1.195 201 F CB 0.615 39.546 39.000 -0.115 0.000 1.099 201 F HN 0.278 nan 8.300 nan 0.000 0.548 202 V N 4.526 124.015 119.914 -0.709 0.000 2.326 202 V HA 0.029 4.149 4.120 0.000 0.000 0.238 202 V C 0.356 176.114 176.094 -0.562 0.000 1.038 202 V CA 1.493 63.520 62.300 -0.454 0.000 1.032 202 V CB -0.652 31.000 31.823 -0.285 0.000 0.675 202 V HN 0.837 nan 8.190 nan 0.000 0.467 203 E N -1.079 118.590 120.200 -0.885 0.000 2.449 203 E HA 0.596 4.946 4.350 0.000 0.000 0.278 203 E C -0.624 175.473 176.600 -0.838 0.000 1.059 203 E CA -0.483 55.563 56.400 -0.590 0.000 0.854 203 E CB 1.898 31.483 29.700 -0.192 0.000 1.465 203 E HN 0.464 nan 8.360 nan 0.000 0.462 204 G N -0.046 108.416 108.800 -0.564 0.000 2.220 204 G HA2 0.159 4.119 3.960 0.000 0.000 0.232 204 G HA3 0.159 4.119 3.960 0.000 0.000 0.232 204 G C 0.057 174.681 174.900 -0.461 0.000 1.680 204 G CA -0.151 44.333 45.100 -1.028 0.000 0.922 204 G HN 0.685 nan 8.290 nan 0.000 0.723 205 S N 0.187 115.566 115.700 -0.534 0.000 2.507 205 S HA 0.179 4.649 4.470 0.000 0.000 0.235 205 S C 2.224 176.799 174.600 -0.042 0.000 0.988 205 S CA 1.576 59.725 58.200 -0.085 0.000 0.944 205 S CB 0.372 63.645 63.200 0.121 0.000 0.762 205 S HN 1.781 nan 8.310 nan 0.000 0.526 206 A N 1.332 124.083 122.820 -0.115 0.000 2.132 206 A HA 0.564 4.884 4.320 0.000 0.000 0.213 206 A C 1.373 179.122 177.584 0.274 0.000 1.154 206 A CA 0.410 52.449 52.037 0.003 0.000 0.753 206 A CB -0.972 17.828 19.000 -0.334 0.000 0.826 206 A HN 1.420 nan 8.150 nan 0.000 0.469 207 G N -0.440 108.492 108.800 0.219 0.000 2.787 207 G HA2 -0.096 3.864 3.960 0.000 0.000 0.685 207 G HA3 -0.096 3.864 3.960 0.000 0.000 0.685 207 G C -0.747 174.212 174.900 0.099 0.000 1.437 207 G CA -0.098 45.077 45.100 0.125 0.000 0.872 207 G HN 0.393 nan 8.290 nan 0.000 0.566 208 D N -0.134 119.901 120.400 -0.608 0.000 2.338 208 D HA 0.493 5.133 4.640 0.000 0.000 0.255 208 D C 0.857 177.033 176.300 -0.207 0.000 1.237 208 D CA 0.478 54.149 54.000 -0.549 0.000 0.883 208 D CB 0.448 40.709 40.800 -0.898 0.000 1.087 208 D HN 0.360 nan 8.370 nan 0.000 0.485 209 S N 3.338 118.872 115.700 -0.277 0.000 2.809 209 S HA 0.165 4.635 4.470 0.000 0.000 0.248 209 S C 0.600 174.896 174.600 -0.507 0.000 1.071 209 S CA -0.425 57.358 58.200 -0.694 0.000 1.059 209 S CB 0.314 62.647 63.200 -1.444 0.000 0.923 209 S HN 0.483 nan 8.310 nan 0.000 0.516 210 L N -0.166 121.030 121.223 -0.044 0.000 3.284 210 L HA 0.363 4.703 4.340 0.000 0.000 0.294 210 L C 1.683 178.663 176.870 0.183 0.000 1.183 210 L CA 0.714 55.613 54.840 0.098 0.000 1.056 210 L CB 0.087 42.179 42.059 0.056 0.000 1.513 210 L HN 0.121 nan 8.230 nan 0.000 0.601 211 T N -0.489 114.205 114.554 0.234 0.000 2.962 211 T HA -0.131 4.219 4.350 0.000 0.000 0.270 211 T C 1.459 176.288 174.700 0.215 0.000 1.088 211 T CA 1.635 63.866 62.100 0.218 0.000 1.127 211 T CB -0.322 68.686 68.868 0.233 0.000 0.883 211 T HN 0.390 nan 8.240 nan 0.000 0.493 212 F N 1.229 121.245 119.950 0.110 0.000 2.269 212 F HA -0.079 4.448 4.527 0.000 0.000 0.301 212 F C 1.920 177.740 175.800 0.033 0.000 1.082 212 F CA 1.264 59.300 58.000 0.061 0.000 1.360 212 F CB -0.096 38.941 39.000 0.061 0.000 1.041 212 F HN 0.315 nan 8.300 nan 0.000 0.512 213 H N -0.387 118.824 119.070 0.235 0.000 2.520 213 H HA 0.117 4.673 4.556 0.000 0.000 0.284 213 H C 0.019 175.360 175.328 0.022 0.000 1.037 213 H CA -0.212 55.949 56.048 0.188 0.000 1.168 213 H CB -0.427 29.540 29.762 0.342 0.000 1.497 213 H HN 0.198 nan 8.280 nan 0.000 0.547 214 N N 1.689 120.424 118.700 0.059 0.000 2.492 214 N HA -0.120 4.620 4.740 0.000 0.000 0.260 214 N C 0.451 175.938 175.510 -0.039 0.000 1.215 214 N CA 0.350 53.385 53.050 -0.025 0.000 0.923 214 N CB 0.316 38.798 38.487 -0.009 0.000 1.092 214 N HN 0.074 nan 8.380 nan 0.000 0.448 215 N N 0.181 118.846 118.700 -0.058 0.000 2.780 215 N HA -0.229 4.511 4.740 0.000 0.000 0.248 215 N C -1.641 173.881 175.510 0.021 0.000 1.102 215 N CA 0.688 53.721 53.050 -0.028 0.000 0.697 215 N CB -0.995 37.476 38.487 -0.026 0.000 1.028 215 N HN 0.746 nan 8.380 nan 0.000 0.554 216 Q N -0.435 119.408 119.800 0.072 0.000 2.394 216 Q HA 0.660 5.000 4.340 0.000 0.000 0.273 216 Q C -0.664 175.535 176.000 0.332 0.000 1.089 216 Q CA -0.505 55.407 55.803 0.182 0.000 0.812 216 Q CB 1.513 30.392 28.738 0.234 0.000 1.353 216 Q HN 0.220 nan 8.270 nan 0.000 0.438 217 S N 2.024 117.915 115.700 0.319 0.000 2.603 217 S HA 0.373 4.843 4.470 0.000 0.000 0.268 217 S C -0.418 174.474 174.600 0.487 0.000 1.317 217 S CA -0.448 57.999 58.200 0.412 0.000 1.012 217 S CB 0.213 63.588 63.200 0.292 0.000 0.926 217 S HN 0.550 nan 8.310 nan 0.000 0.539 218 F N 1.357 121.495 119.950 0.314 0.000 2.382 218 F HA 0.471 4.998 4.527 0.000 0.000 0.331 218 F C 0.432 176.359 175.800 0.212 0.000 1.121 218 F CA 0.265 58.232 58.000 -0.055 0.000 1.183 218 F CB 0.746 39.616 39.000 -0.217 0.000 1.207 218 F HN 0.429 nan 8.300 nan 0.000 0.555 219 S N 1.436 116.866 115.700 -0.449 0.000 2.546 219 S HA 0.594 5.064 4.470 0.000 0.000 0.274 219 S C -0.782 173.737 174.600 -0.135 0.000 1.121 219 S CA -0.680 57.532 58.200 0.021 0.000 0.887 219 S CB 1.889 65.188 63.200 0.164 0.000 1.094 219 S HN 0.834 nan 8.310 nan 0.000 0.474 220 T N -1.229 113.419 114.554 0.156 0.000 2.888 220 T HA 0.467 4.817 4.350 0.000 0.000 0.288 220 T C 1.064 175.811 174.700 0.078 0.000 1.063 220 T CA -1.033 61.112 62.100 0.076 0.000 1.010 220 T CB 1.210 70.209 68.868 0.217 0.000 1.214 220 T HN 0.607 nan 8.240 nan 0.000 0.533 221 K N 0.607 121.003 120.400 -0.006 0.000 2.103 221 K HA -0.162 4.158 4.320 0.000 0.000 0.207 221 K C 1.097 177.694 176.600 -0.004 0.000 1.048 221 K CA 2.003 58.274 56.287 -0.027 0.000 0.930 221 K CB -0.456 31.909 32.500 -0.226 0.000 0.716 221 K HN 0.763 nan 8.250 nan 0.000 0.444 222 D N 0.183 120.590 120.400 0.012 0.000 2.340 222 D HA -0.050 4.590 4.640 0.000 0.000 0.217 222 D C -0.138 176.164 176.300 0.003 0.000 1.081 222 D CA -0.029 53.979 54.000 0.013 0.000 0.842 222 D CB 0.320 41.134 40.800 0.022 0.000 0.934 222 D HN 0.323 nan 8.370 nan 0.000 0.511 223 Q N 0.968 120.781 119.800 0.022 0.000 2.650 223 Q HA 0.113 4.453 4.340 0.000 0.000 0.239 223 Q C -1.856 174.129 176.000 -0.026 0.000 0.893 223 Q CA -0.536 55.213 55.803 -0.089 0.000 0.755 223 Q CB 1.183 29.711 28.738 -0.349 0.000 1.349 223 Q HN -0.093 nan 8.270 nan 0.000 0.461 224 D N 2.267 122.652 120.400 -0.025 0.000 2.365 224 D HA 0.149 4.789 4.640 0.000 0.000 0.237 224 D C -0.230 176.081 176.300 0.019 0.000 1.190 224 D CA 0.090 54.104 54.000 0.023 0.000 0.867 224 D CB 0.740 41.549 40.800 0.014 0.000 1.050 224 D HN 0.471 nan 8.370 nan 0.000 0.491 225 N N 2.878 121.621 118.700 0.073 0.000 2.238 225 N HA 0.056 4.796 4.740 0.000 0.000 0.235 225 N C -0.370 175.214 175.510 0.124 0.000 1.209 225 N CA -0.326 52.773 53.050 0.082 0.000 0.879 225 N CB 0.532 39.083 38.487 0.107 0.000 1.136 225 N HN 0.524 nan 8.380 nan 0.000 0.517 226 D N -0.314 120.169 120.400 0.138 0.000 2.447 226 D HA 0.119 4.759 4.640 0.000 0.000 0.265 226 D C 0.730 177.097 176.300 0.110 0.000 1.250 226 D CA -0.388 53.713 54.000 0.169 0.000 1.046 226 D CB 0.788 41.718 40.800 0.217 0.000 1.095 226 D HN -0.086 nan 8.370 nan 0.000 0.555 227 L N -0.498 120.788 121.223 0.106 0.000 2.984 227 L HA 0.263 4.603 4.340 0.000 0.000 0.246 227 L C 0.486 177.393 176.870 0.062 0.000 1.268 227 L CA -0.346 54.533 54.840 0.065 0.000 1.054 227 L CB -0.851 41.232 42.059 0.040 0.000 1.393 227 L HN 0.378 nan 8.230 nan 0.000 0.532 228 N N 0.065 118.806 118.700 0.069 0.000 2.321 228 N HA 0.104 4.844 4.740 0.000 0.000 0.299 228 N C 1.148 176.681 175.510 0.039 0.000 1.048 228 N CA 0.070 53.155 53.050 0.059 0.000 0.836 228 N CB 2.149 40.681 38.487 0.074 0.000 1.269 228 N HN 0.095 nan 8.380 nan 0.000 0.486 229 T N -0.204 114.367 114.554 0.029 0.000 2.929 229 T HA 0.028 4.378 4.350 0.000 0.000 0.271 229 T C 1.063 175.769 174.700 0.010 0.000 1.085 229 T CA 0.779 62.889 62.100 0.016 0.000 1.125 229 T CB -0.106 68.769 68.868 0.012 0.000 0.874 229 T HN 0.470 nan 8.240 nan 0.000 0.494 230 G N 0.451 109.257 108.800 0.011 0.000 2.702 230 G HA2 0.450 4.410 3.960 0.000 0.000 0.254 230 G HA3 0.450 4.410 3.960 0.000 0.000 0.254 230 G C -0.946 173.954 174.900 -0.001 0.000 1.380 230 G CA -1.175 43.923 45.100 -0.003 0.000 1.042 230 G HN 0.456 nan 8.290 nan 0.000 0.557 231 N N -0.933 117.754 118.700 -0.021 0.000 2.609 231 N HA 0.213 4.953 4.740 0.000 0.000 0.234 231 N C 1.097 176.567 175.510 -0.067 0.000 1.001 231 N CA -0.743 52.294 53.050 -0.022 0.000 0.926 231 N CB 0.598 39.077 38.487 -0.013 0.000 1.130 231 N HN 0.314 nan 8.380 nan 0.000 0.510 232 c N 2.210 120.757 118.600 -0.087 0.000 2.413 232 c HA -0.160 4.410 4.570 0.000 0.000 0.276 232 c C 2.737 176.597 174.090 -0.384 0.000 1.236 232 c CA 1.222 57.413 56.329 -0.230 0.000 1.735 232 c CB -1.250 40.988 42.510 -0.455 0.000 2.031 232 c HN 0.907 nan 8.230 nan 0.000 0.474 233 A N -0.116 122.555 122.820 -0.248 0.000 1.940 233 A HA -0.109 4.211 4.320 0.000 0.000 0.219 233 A C 2.284 179.963 177.584 0.158 0.000 1.176 233 A CA 2.143 54.241 52.037 0.102 0.000 0.631 233 A CB -0.608 18.552 19.000 0.265 0.000 0.814 233 A HN 0.401 nan 8.150 nan 0.000 0.446 234 V N -0.492 119.464 119.914 0.071 0.000 2.407 234 V HA -0.233 3.887 4.120 0.000 0.000 0.245 234 V C 2.586 178.611 176.094 -0.115 0.000 1.041 234 V CA 1.996 64.346 62.300 0.083 0.000 1.040 234 V CB -0.550 31.309 31.823 0.060 0.000 0.671 234 V HN 0.577 nan 8.190 nan 0.000 0.455 235 M N -0.898 118.533 119.600 -0.281 0.000 2.149 235 M HA -0.128 4.352 4.480 0.000 0.000 0.261 235 M C 1.180 176.960 176.300 -0.867 0.000 1.064 235 M CA 2.124 57.030 55.300 -0.656 0.000 1.102 235 M CB -0.163 31.855 32.600 -0.971 0.000 1.369 235 M HN 0.342 nan 8.290 nan 0.000 0.408 236 F N -0.119 119.766 119.950 -0.107 0.000 2.708 236 F HA 0.237 4.764 4.527 0.000 0.000 0.300 236 F C 0.204 175.966 175.800 -0.064 0.000 1.118 236 F CA -0.579 57.373 58.000 -0.081 0.000 1.307 236 F CB -0.433 38.568 39.000 0.001 0.000 0.986 236 F HN 0.084 nan 8.300 nan 0.000 0.522 237 Q N 0.657 120.451 119.800 -0.011 0.000 2.431 237 Q HA -0.178 4.162 4.340 0.000 0.000 0.344 237 Q C 0.550 176.611 176.000 0.101 0.000 1.384 237 Q CA 0.666 56.376 55.803 -0.155 0.000 0.984 237 Q CB -1.676 26.832 28.738 -0.382 0.000 1.204 237 Q HN 0.709 nan 8.270 nan 0.000 0.392 238 G N -0.905 108.100 108.800 0.342 0.000 2.793 238 G HA2 0.852 4.812 3.960 0.000 0.000 0.248 238 G HA3 0.852 4.812 3.960 0.000 0.000 0.248 238 G C -1.784 173.255 174.900 0.232 0.000 1.198 238 G CA -0.105 45.183 45.100 0.314 0.000 0.865 238 G HN 0.759 nan 8.290 nan 0.000 0.534 239 A N -1.238 121.556 122.820 -0.043 0.000 2.518 239 A HA 0.670 4.990 4.320 0.000 0.000 0.295 239 A C -1.549 175.514 177.584 -0.869 0.000 1.052 239 A CA -0.230 51.474 52.037 -0.555 0.000 0.824 239 A CB 0.476 18.877 19.000 -0.998 0.000 1.325 239 A HN 1.321 nan 8.150 nan 0.000 0.394 240 W N 2.291 122.495 121.300 -1.826 0.000 2.882 240 W HA 0.307 4.967 4.660 0.000 0.000 0.382 240 W C -1.245 174.506 176.519 -1.281 0.000 1.143 240 W CA -0.652 55.737 57.345 -1.592 0.000 1.155 240 W CB 0.772 29.401 29.460 -1.385 0.000 1.466 240 W HN 0.742 nan 8.180 nan 0.000 0.570 241 W N 3.670 124.692 121.300 -0.463 0.000 2.564 241 W HA 0.121 4.781 4.660 0.000 0.000 0.447 241 W C -0.408 176.337 176.519 0.377 0.000 0.701 241 W CA -0.305 57.022 57.345 -0.030 0.000 2.223 241 W CB -1.248 28.188 29.460 -0.041 0.000 0.990 241 W HN 0.030 nan 8.180 nan 0.000 0.698 242 Y N 1.460 122.074 120.300 0.524 0.000 2.811 242 Y HA -0.166 4.384 4.550 0.000 0.000 0.334 242 Y C 1.524 177.606 175.900 0.304 0.000 1.247 242 Y CA 0.867 59.265 58.100 0.497 0.000 1.526 242 Y CB 0.583 39.233 38.460 0.316 0.000 1.284 242 Y HN 0.108 nan 8.280 nan 0.000 0.586 243 K N 1.342 121.971 120.400 0.381 0.000 2.494 243 K HA 0.179 4.499 4.320 0.000 0.000 0.244 243 K C 0.159 176.860 176.600 0.167 0.000 1.137 243 K CA 0.264 56.642 56.287 0.153 0.000 0.872 243 K CB 0.431 32.860 32.500 -0.119 0.000 1.456 243 K HN 0.773 nan 8.250 nan 0.000 0.435 244 N N -0.369 118.447 118.700 0.192 0.000 2.577 244 N HA 0.166 4.906 4.740 0.000 0.000 0.285 244 N C -0.489 175.123 175.510 0.170 0.000 1.658 244 N CA -0.414 52.733 53.050 0.161 0.000 0.865 244 N CB 0.735 39.283 38.487 0.102 0.000 1.419 244 N HN 0.194 nan 8.380 nan 0.000 0.495 245 c N -0.482 118.190 118.600 0.120 0.000 2.374 245 c HA 0.297 4.867 4.570 0.000 0.000 0.412 245 c C 0.086 174.375 174.090 0.331 0.000 1.421 245 c CA 0.160 56.577 56.329 0.146 0.000 2.484 245 c CB -0.133 42.379 42.510 0.002 0.000 2.598 245 c HN 0.613 nan 8.230 nan 0.000 0.584 246 H N -1.187 117.905 119.070 0.037 0.000 3.064 246 H HA 0.282 4.838 4.556 -0.000 0.000 0.352 246 H C -0.482 174.788 175.328 -0.098 0.000 1.260 246 H CA 0.389 56.567 56.048 0.217 0.000 1.160 246 H CB 0.969 30.923 29.762 0.321 0.000 1.879 246 H HN 0.128 nan 8.280 nan 0.000 0.544 247 T N -0.666 113.976 114.554 0.148 0.000 3.010 247 T HA 0.230 4.580 4.350 0.000 0.000 0.257 247 T C 0.259 174.963 174.700 0.007 0.000 1.020 247 T CA 0.389 62.459 62.100 -0.049 0.000 0.938 247 T CB -0.190 68.400 68.868 -0.463 0.000 1.049 247 T HN 0.665 nan 8.240 nan 0.000 0.522 248 S N 0.768 116.498 115.700 0.049 0.000 2.569 248 S HA 0.723 5.193 4.470 0.000 0.000 0.280 248 S C -1.015 173.067 174.600 -0.862 0.000 1.111 248 S CA -0.844 57.178 58.200 -0.297 0.000 0.887 248 S CB 1.875 64.867 63.200 -0.346 0.000 1.095 248 S HN 0.095 nan 8.310 nan 0.000 0.476 249 N N 0.957 119.087 118.700 -0.949 0.000 2.639 249 N HA 0.288 5.028 4.740 0.000 0.000 0.265 249 N C -0.398 174.604 175.510 -0.848 0.000 1.689 249 N CA -0.221 52.093 53.050 -1.225 0.000 0.813 249 N CB 0.114 38.002 38.487 -0.998 0.000 1.353 249 N HN 0.485 nan 8.380 nan 0.000 0.510 250 L N 0.141 120.716 121.223 -1.080 0.000 2.465 250 L HA 0.216 4.556 4.340 0.000 0.000 0.224 250 L C 0.999 177.765 176.870 -0.174 0.000 1.145 250 L CA 0.848 55.471 54.840 -0.363 0.000 0.834 250 L CB -0.279 41.776 42.059 -0.006 0.000 0.944 250 L HN 0.338 nan 8.230 nan 0.000 0.451 251 N N -0.528 118.067 118.700 -0.176 0.000 2.235 251 N HA 0.128 4.868 4.740 0.000 0.000 0.209 251 N C 0.954 176.508 175.510 0.074 0.000 1.122 251 N CA 0.329 53.428 53.050 0.082 0.000 0.845 251 N CB 0.296 38.976 38.487 0.322 0.000 1.004 251 N HN 0.216 nan 8.380 nan 0.000 0.499 252 G N 0.283 109.044 108.800 -0.065 0.000 2.583 252 G HA2 0.139 4.099 3.960 0.000 0.000 0.275 252 G HA3 0.139 4.099 3.960 0.000 0.000 0.275 252 G C 0.251 175.172 174.900 0.034 0.000 1.342 252 G CA -0.503 44.588 45.100 -0.016 0.000 1.030 252 G HN 0.115 nan 8.290 nan 0.000 0.520 253 R N -1.181 119.324 120.500 0.007 0.000 2.539 253 R HA 0.076 4.416 4.340 0.000 0.000 0.275 253 R C -0.993 175.348 176.300 0.068 0.000 1.077 253 R CA -0.454 55.674 56.100 0.046 0.000 1.097 253 R CB 0.938 31.222 30.300 -0.026 0.000 1.018 253 R HN 0.513 nan 8.270 nan 0.000 0.483 254 Y N 3.292 123.604 120.300 0.021 0.000 2.568 254 Y HA 0.051 4.601 4.550 -0.000 0.000 0.338 254 Y C 0.865 176.789 175.900 0.040 0.000 1.245 254 Y CA 0.141 58.267 58.100 0.043 0.000 1.667 254 Y CB -0.163 38.338 38.460 0.069 0.000 1.568 254 Y HN 0.503 nan 8.280 nan 0.000 0.471 255 L N 3.831 125.014 121.223 -0.067 0.000 2.592 255 L HA 0.160 4.500 4.340 0.000 0.000 0.227 255 L C 0.456 177.265 176.870 -0.102 0.000 1.127 255 L CA 0.066 54.878 54.840 -0.047 0.000 0.884 255 L CB -0.222 41.800 42.059 -0.062 0.000 1.065 255 L HN 0.505 nan 8.230 nan 0.000 0.457 256 R N 0.926 121.296 120.500 -0.217 0.000 2.690 256 R HA -0.151 4.189 4.340 0.000 0.000 0.306 256 R C 0.787 176.740 176.300 -0.579 0.000 0.979 256 R CA 0.216 56.107 56.100 -0.349 0.000 0.761 256 R CB -1.950 28.181 30.300 -0.281 0.000 2.077 256 R HN 0.596 nan 8.270 nan 0.000 0.486 257 G N 0.483 108.903 108.800 -0.633 0.000 2.509 257 G HA2 -0.379 3.581 3.960 0.000 0.000 0.259 257 G HA3 -0.379 3.581 3.960 0.000 0.000 0.259 257 G C -0.043 174.248 174.900 -1.016 0.000 1.169 257 G CA 0.036 44.448 45.100 -1.147 0.000 0.953 257 G HN 0.548 nan 8.290 nan 0.000 0.563 258 T N 1.904 116.076 114.554 -0.636 0.000 2.932 258 T HA 0.540 4.890 4.350 0.000 0.000 0.312 258 T C 0.165 174.697 174.700 -0.281 0.000 1.071 258 T CA 1.459 63.334 62.100 -0.376 0.000 1.128 258 T CB 0.795 69.575 68.868 -0.146 0.000 0.984 258 T HN 1.461 nan 8.240 nan 0.000 0.549 259 H N -1.770 117.247 119.070 -0.089 0.000 3.046 259 H HA 0.601 5.157 4.556 -0.000 0.000 0.363 259 H C 0.745 176.074 175.328 0.002 0.000 1.203 259 H CA -0.821 55.192 56.048 -0.058 0.000 1.169 259 H CB 0.799 30.518 29.762 -0.072 0.000 1.851 259 H HN 0.510 nan 8.280 nan 0.000 0.546 260 G N 0.690 109.607 108.800 0.195 0.000 2.430 260 G HA2 -0.021 3.939 3.960 0.000 0.000 0.216 260 G HA3 -0.021 3.939 3.960 0.000 0.000 0.216 260 G C 0.125 175.149 174.900 0.206 0.000 1.146 260 G CA 0.332 45.526 45.100 0.156 0.000 0.793 260 G HN 0.887 nan 8.290 nan 0.000 0.537 261 S N -0.004 115.799 115.700 0.171 0.000 2.549 261 S HA 0.290 4.760 4.470 0.000 0.000 0.286 261 S C -0.372 174.356 174.600 0.213 0.000 1.314 261 S CA -0.737 57.527 58.200 0.106 0.000 1.062 261 S CB 0.951 64.123 63.200 -0.047 0.000 0.865 261 S HN 0.186 nan 8.310 nan 0.000 0.498 262 F N 3.758 123.749 119.950 0.068 0.000 2.423 262 F HA 0.479 5.006 4.527 -0.000 0.000 0.356 262 F C 0.975 176.889 175.800 0.190 0.000 1.170 262 F CA -0.277 57.797 58.000 0.124 0.000 1.163 262 F CB -0.768 38.271 39.000 0.064 0.000 1.318 262 F HN 1.152 nan 8.300 nan 0.000 0.569 263 A N 4.171 126.833 122.820 -0.263 0.000 2.925 263 A HA -0.302 4.018 4.320 0.000 0.000 0.265 263 A C 0.567 178.205 177.584 0.091 0.000 1.419 263 A CA 1.068 52.961 52.037 -0.240 0.000 0.807 263 A CB -2.722 15.657 19.000 -1.034 0.000 1.043 263 A HN 0.913 nan 8.150 nan 0.000 0.600 264 N N -0.159 118.510 118.700 -0.051 0.000 2.273 264 N HA 0.404 5.144 4.740 0.000 0.000 0.231 264 N C 0.559 175.968 175.510 -0.167 0.000 1.134 264 N CA 0.730 53.738 53.050 -0.070 0.000 0.856 264 N CB -0.026 38.381 38.487 -0.132 0.000 1.068 264 N HN 0.897 nan 8.380 nan 0.000 0.510 265 G N 0.028 108.728 108.800 -0.165 0.000 2.938 265 G HA2 0.564 4.524 3.960 0.000 0.000 0.258 265 G HA3 0.564 4.524 3.960 0.000 0.000 0.258 265 G C -0.455 174.435 174.900 -0.016 0.000 1.356 265 G CA -0.941 44.101 45.100 -0.097 0.000 1.052 265 G HN 0.179 nan 8.290 nan 0.000 0.550 266 I N 2.336 122.920 120.570 0.023 0.000 2.270 266 I HA 0.122 4.292 4.170 0.000 0.000 0.300 266 I C -0.555 175.691 176.117 0.214 0.000 1.186 266 I CA -0.276 61.055 61.300 0.053 0.000 1.431 266 I CB -0.637 37.393 38.000 0.050 0.000 1.485 266 I HN 0.102 nan 8.210 nan 0.000 0.650 267 N N 5.618 124.404 118.700 0.144 0.000 2.392 267 N HA 0.284 5.024 4.740 0.000 0.000 0.283 267 N C -1.325 174.354 175.510 0.282 0.000 1.003 267 N CA -0.449 52.752 53.050 0.251 0.000 0.892 267 N CB 2.404 41.029 38.487 0.231 0.000 1.193 267 N HN 0.518 nan 8.380 nan 0.000 0.487 268 W N 3.588 125.007 121.300 0.197 0.000 2.411 268 W HA 0.211 4.871 4.660 -0.000 0.000 0.317 268 W C 0.992 177.529 176.519 0.030 0.000 1.030 268 W CA -0.659 56.751 57.345 0.108 0.000 1.239 268 W CB 1.455 30.994 29.460 0.133 0.000 1.304 268 W HN 0.671 nan 8.180 nan 0.000 0.437 269 K N 2.087 122.366 120.400 -0.203 0.000 1.969 269 K HA -0.232 4.088 4.320 0.000 0.000 0.216 269 K C 2.000 178.499 176.600 -0.169 0.000 1.048 269 K CA 2.941 59.013 56.287 -0.358 0.000 0.948 269 K CB -0.360 31.780 32.500 -0.600 0.000 0.726 269 K HN 0.444 nan 8.250 nan 0.000 0.442 270 S N -0.326 115.290 115.700 -0.139 0.000 2.462 270 S HA -0.110 4.360 4.470 0.000 0.000 0.243 270 S C 1.770 176.461 174.600 0.150 0.000 1.003 270 S CA 0.968 59.165 58.200 -0.005 0.000 0.970 270 S CB -0.816 62.380 63.200 -0.006 0.000 0.762 270 S HN 0.536 nan 8.310 nan 0.000 0.510 271 G N 1.781 110.790 108.800 0.348 0.000 2.629 271 G HA2 0.124 4.084 3.960 0.000 0.000 0.213 271 G HA3 0.124 4.084 3.960 0.000 0.000 0.213 271 G C 0.979 175.961 174.900 0.136 0.000 1.425 271 G CA -0.005 45.306 45.100 0.353 0.000 0.929 271 G HN 0.484 nan 8.290 nan 0.000 0.527 272 K N 0.625 121.075 120.400 0.082 0.000 2.537 272 K HA 0.381 4.701 4.320 0.000 0.000 0.206 272 K C 0.675 177.229 176.600 -0.077 0.000 1.041 272 K CA 0.385 56.581 56.287 -0.151 0.000 1.090 272 K CB 1.064 33.238 32.500 -0.543 0.000 0.833 272 K HN 0.678 nan 8.250 nan 0.000 0.493 273 G N 0.932 109.709 108.800 -0.038 0.000 2.725 273 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 273 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 273 G C -0.144 174.734 174.900 -0.036 0.000 1.357 273 G CA -0.568 44.469 45.100 -0.105 0.000 0.866 273 G HN 0.185 nan 8.290 nan 0.000 0.548 274 Y N 1.222 121.552 120.300 0.051 0.000 2.529 274 Y HA 0.217 4.767 4.550 -0.000 0.000 0.290 274 Y C 2.198 178.147 175.900 0.081 0.000 1.177 274 Y CA 0.796 58.911 58.100 0.025 0.000 1.305 274 Y CB 0.293 38.765 38.460 0.021 0.000 1.047 274 Y HN 0.429 nan 8.280 nan 0.000 0.522 275 N N -1.306 117.480 118.700 0.143 0.000 2.377 275 N HA 0.007 4.747 4.740 0.000 0.000 0.259 275 N C -1.362 173.796 175.510 -0.586 0.000 1.332 275 N CA 0.120 53.058 53.050 -0.186 0.000 0.877 275 N CB 0.777 39.252 38.487 -0.021 0.000 1.299 275 N HN 0.129 nan 8.380 nan 0.000 0.501 276 Y N 0.711 120.768 120.300 -0.405 0.000 2.421 276 Y HA 0.373 4.923 4.550 0.000 0.000 0.339 276 Y C -1.037 174.771 175.900 -0.152 0.000 0.996 276 Y CA -0.841 57.060 58.100 -0.332 0.000 1.046 276 Y CB 1.779 40.072 38.460 -0.279 0.000 1.226 276 Y HN -0.189 nan 8.280 nan 0.000 0.445 277 S N 5.894 121.367 115.700 -0.378 0.000 2.566 277 S HA 0.471 4.941 4.470 0.000 0.000 0.324 277 S C -1.193 173.350 174.600 -0.094 0.000 1.081 277 S CA -0.392 57.753 58.200 -0.091 0.000 1.105 277 S CB -0.021 63.147 63.200 -0.053 0.000 0.981 277 S HN 0.550 nan 8.310 nan 0.000 0.464 278 Y N 3.109 123.444 120.300 0.059 0.000 2.607 278 Y HA 0.085 4.635 4.550 0.000 0.000 0.348 278 Y C 1.844 177.589 175.900 -0.259 0.000 1.261 278 Y CA 0.408 58.520 58.100 0.020 0.000 1.480 278 Y CB 0.552 39.001 38.460 -0.018 0.000 1.358 278 Y HN 0.694 nan 8.280 nan 0.000 0.630 279 K N 0.278 120.441 120.400 -0.395 0.000 2.076 279 K HA 0.072 4.392 4.320 0.000 0.000 0.204 279 K C -0.541 175.996 176.600 -0.105 0.000 1.051 279 K CA 0.985 56.845 56.287 -0.713 0.000 0.949 279 K CB 0.137 31.875 32.500 -1.270 0.000 0.726 279 K HN 0.413 nan 8.250 nan 0.000 0.443 280 V N 0.591 120.470 119.914 -0.059 0.000 2.709 280 V HA 0.302 4.422 4.120 0.000 0.000 0.308 280 V C -1.076 174.970 176.094 -0.080 0.000 1.062 280 V CA -0.896 61.390 62.300 -0.024 0.000 0.901 280 V CB 1.650 33.444 31.823 -0.047 0.000 1.003 280 V HN 0.214 nan 8.190 nan 0.000 0.425 281 S N 3.657 119.296 115.700 -0.101 0.000 2.547 281 S HA 0.728 5.198 4.470 0.000 0.000 0.281 281 S C -1.264 173.215 174.600 -0.202 0.000 1.118 281 S CA -0.512 57.577 58.200 -0.184 0.000 0.947 281 S CB 1.758 64.867 63.200 -0.151 0.000 1.053 281 S HN 0.815 nan 8.310 nan 0.000 0.482 282 E N 3.124 123.172 120.200 -0.253 0.000 2.290 282 E HA 0.417 4.767 4.350 0.000 0.000 0.274 282 E C -1.240 175.143 176.600 -0.362 0.000 0.889 282 E CA -0.396 55.824 56.400 -0.300 0.000 0.760 282 E CB 2.102 31.639 29.700 -0.272 0.000 1.206 282 E HN 0.644 nan 8.360 nan 0.000 0.419 283 M N 3.661 122.963 119.600 -0.496 0.000 2.243 283 M HA 0.449 4.929 4.480 0.000 0.000 0.324 283 M C -0.652 175.164 176.300 -0.807 0.000 1.031 283 M CA -0.673 54.228 55.300 -0.666 0.000 0.949 283 M CB 1.545 33.642 32.600 -0.839 0.000 1.615 283 M HN 0.300 nan 8.290 nan 0.000 0.430 284 K N 1.613 121.734 120.400 -0.465 0.000 2.508 284 K HA 0.845 5.165 4.320 0.000 0.000 0.260 284 K C -1.305 175.404 176.600 0.183 0.000 0.949 284 K CA -0.995 55.199 56.287 -0.155 0.000 0.834 284 K CB 2.480 34.886 32.500 -0.155 0.000 1.365 284 K HN 0.560 nan 8.250 nan 0.000 0.437 285 V N -1.550 118.600 119.914 0.393 0.000 2.823 285 V HA 0.751 4.871 4.120 0.000 0.000 0.312 285 V C -0.935 175.345 176.094 0.311 0.000 1.072 285 V CA -0.875 61.674 62.300 0.415 0.000 0.937 285 V CB 1.816 33.801 31.823 0.270 0.000 1.013 285 V HN 0.971 nan 8.190 nan 0.000 0.430 286 R N 3.885 124.429 120.500 0.075 0.000 2.673 286 R HA 0.656 4.996 4.340 0.000 0.000 0.281 286 R C -3.062 173.122 176.300 -0.194 0.000 0.991 286 R CA -1.996 53.911 56.100 -0.321 0.000 0.896 286 R CB 3.142 32.751 30.300 -1.151 0.000 1.201 286 R HN 0.699 nan 8.270 nan 0.000 0.457 287 P HA 0.184 nan 4.420 nan 0.000 0.280 287 P C -1.177 176.052 177.300 -0.119 0.000 1.244 287 P CA -0.107 62.931 63.100 -0.102 0.000 0.784 287 P CB 1.693 33.338 31.700 -0.092 0.000 0.913 288 A N 0.000 122.782 122.820 -0.063 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 288 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486