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 1shk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEPIFMVGA RGCGKTTVGR ELARALGYEF VDTDIFMQHT SGMTVADVVA DATA SEQUENCE AEGWPGFRRR ESEALQAVAT PNRVVATGGG MVLLEQNRQF MRAHGTVVYL DATA SEQUENCE FAPAEELALR LQXXXXXXXX XXXXXXXIAE EMEAVLRERE ALYQDVAHYV DATA SEQUENCE VDATQPPAAI VCELMQTMRL PAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 T N -2.697 111.886 114.554 0.049 0.000 3.248 2 T HA 0.317 4.667 4.350 -0.000 0.000 0.271 2 T C 0.122 174.773 174.700 -0.083 0.000 1.005 2 T CA -0.557 61.539 62.100 -0.006 0.000 0.902 2 T CB -0.421 68.391 68.868 -0.094 0.000 1.102 2 T HN 0.603 nan 8.240 nan 0.000 0.548 3 E N 2.317 122.512 120.200 -0.008 0.000 2.418 3 E HA 0.144 4.494 4.350 -0.000 0.000 0.261 3 E C -2.512 174.067 176.600 -0.036 0.000 1.070 3 E CA -1.873 54.519 56.400 -0.013 0.000 0.931 3 E CB 0.230 29.946 29.700 0.027 0.000 0.954 3 E HN 0.161 nan 8.360 nan 0.000 0.439 4 P HA 0.123 nan 4.420 nan 0.000 0.268 4 P C -0.289 176.852 177.300 -0.266 0.000 1.205 4 P CA 0.298 63.257 63.100 -0.235 0.000 0.771 4 P CB 0.401 31.893 31.700 -0.347 0.000 0.858 5 I N 3.267 123.687 120.570 -0.250 0.000 2.330 5 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 5 I C 0.078 176.032 176.117 -0.273 0.000 1.001 5 I CA -0.732 60.505 61.300 -0.104 0.000 1.193 5 I CB 0.403 38.454 38.000 0.085 0.000 1.345 5 I HN 0.128 nan 8.210 nan 0.000 0.461 6 F N 6.379 126.449 119.950 0.200 0.000 2.411 6 F HA 0.432 4.959 4.527 -0.000 0.000 0.350 6 F C 0.284 176.198 175.800 0.189 0.000 1.114 6 F CA -0.668 57.442 58.000 0.183 0.000 1.135 6 F CB 0.936 40.041 39.000 0.174 0.000 1.120 6 F HN 0.214 nan 8.300 nan 0.000 0.495 7 M N 5.390 125.180 119.600 0.317 0.000 2.129 7 M HA 0.492 4.972 4.480 -0.000 0.000 0.348 7 M C -0.425 176.026 176.300 0.253 0.000 1.116 7 M CA -0.735 54.720 55.300 0.258 0.000 1.022 7 M CB 1.039 33.767 32.600 0.213 0.000 1.599 7 M HN 0.435 nan 8.290 nan 0.000 0.449 8 V N 0.488 120.545 119.914 0.239 0.000 3.046 8 V HA 1.155 5.275 4.120 -0.000 0.000 0.316 8 V C -0.043 176.102 176.094 0.084 0.000 1.104 8 V CA -0.297 62.120 62.300 0.195 0.000 1.006 8 V CB 1.839 33.807 31.823 0.242 0.000 1.058 8 V HN 1.076 nan 8.190 nan 0.000 0.440 9 G N 0.378 109.047 108.800 -0.217 0.000 2.361 9 G HA2 0.632 4.592 3.960 -0.000 0.000 0.305 9 G HA3 0.632 4.592 3.960 -0.000 0.000 0.305 9 G C -0.600 174.046 174.900 -0.423 0.000 1.367 9 G CA -0.138 44.601 45.100 -0.600 0.000 0.951 9 G HN 1.900 nan 8.290 nan 0.000 0.615 10 A N -0.165 122.470 122.820 -0.308 0.000 2.287 10 A HA 0.778 5.098 4.320 -0.000 0.000 0.273 10 A C 1.059 178.665 177.584 0.037 0.000 1.091 10 A CA 0.356 52.413 52.037 0.032 0.000 0.817 10 A CB 0.199 19.273 19.000 0.123 0.000 1.069 10 A HN 1.732 nan 8.150 nan 0.000 0.492 11 R N 0.177 120.723 120.500 0.077 0.000 2.538 11 R HA 0.374 4.714 4.340 -0.000 0.000 0.282 11 R C 0.801 177.119 176.300 0.031 0.000 1.009 11 R CA 0.581 56.718 56.100 0.062 0.000 1.063 11 R CB -0.236 30.106 30.300 0.071 0.000 0.945 11 R HN 1.990 nan 8.270 nan 0.000 0.414 12 G N 1.872 110.686 108.800 0.023 0.000 2.175 12 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.244 12 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.244 12 G C 0.788 175.674 174.900 -0.023 0.000 0.982 12 G CA 0.145 45.245 45.100 0.000 0.000 0.641 12 G HN 1.008 nan 8.290 nan 0.000 0.527 13 C N 0.081 119.365 119.300 -0.027 0.000 2.626 13 C HA 0.598 5.058 4.460 -0.000 0.000 0.266 13 C C 2.229 177.200 174.990 -0.033 0.000 1.317 13 C CA 0.621 59.605 59.018 -0.057 0.000 1.716 13 C CB -0.852 26.841 27.740 -0.077 0.000 1.819 13 C HN 2.378 nan 8.230 nan 0.000 0.578 14 G N 1.093 109.891 108.800 -0.004 0.000 2.132 14 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.228 14 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.228 14 G C 0.777 175.693 174.900 0.026 0.000 1.000 14 G CA 0.482 45.584 45.100 0.004 0.000 0.693 14 G HN 0.591 nan 8.290 nan 0.000 0.515 15 K N -0.436 119.998 120.400 0.057 0.000 2.020 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 15 K C 2.671 179.356 176.600 0.142 0.000 1.050 15 K CA 2.187 58.536 56.287 0.103 0.000 0.929 15 K CB -0.375 32.207 32.500 0.135 0.000 0.714 15 K HN 0.399 nan 8.250 nan 0.000 0.443 16 T N 0.486 115.141 114.554 0.169 0.000 2.708 16 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 16 T C 1.981 176.698 174.700 0.028 0.000 1.037 16 T CA 1.906 64.156 62.100 0.251 0.000 1.146 16 T CB -0.420 68.593 68.868 0.242 0.000 0.865 16 T HN 0.299 nan 8.240 nan 0.000 0.435 17 T N 1.755 116.304 114.554 -0.008 0.000 2.737 17 T HA -0.044 4.305 4.350 -0.000 0.000 0.265 17 T C 2.217 176.838 174.700 -0.131 0.000 1.038 17 T CA 0.885 62.938 62.100 -0.078 0.000 1.144 17 T CB -0.489 68.356 68.868 -0.038 0.000 0.866 17 T HN 0.139 nan 8.240 nan 0.000 0.434 18 V N 1.420 121.285 119.914 -0.082 0.000 2.358 18 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 18 V C 2.880 178.893 176.094 -0.135 0.000 1.047 18 V CA 1.865 64.115 62.300 -0.084 0.000 1.035 18 V CB -1.431 30.372 31.823 -0.035 0.000 0.658 18 V HN 0.585 nan 8.190 nan 0.000 0.452 19 G N -0.074 108.656 108.800 -0.117 0.000 2.529 19 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 19 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 19 G C 1.710 176.237 174.900 -0.623 0.000 1.177 19 G CA 1.268 46.283 45.100 -0.142 0.000 0.773 19 G HN 0.427 nan 8.290 nan 0.000 0.573 20 R N 0.376 120.173 120.500 -1.171 0.000 2.083 20 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 20 R C 2.483 178.512 176.300 -0.452 0.000 1.137 20 R CA 1.742 57.169 56.100 -1.122 0.000 0.951 20 R CB -0.338 29.461 30.300 -0.834 0.000 0.851 20 R HN 0.441 nan 8.270 nan 0.000 0.434 21 E N 0.250 120.267 120.200 -0.305 0.000 2.150 21 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 21 E C 1.978 178.486 176.600 -0.154 0.000 0.985 21 E CA 0.858 57.151 56.400 -0.179 0.000 0.814 21 E CB -0.032 29.587 29.700 -0.134 0.000 0.752 21 E HN 0.213 nan 8.360 nan 0.000 0.466 22 L N 0.996 122.123 121.223 -0.159 0.000 2.027 22 L HA -0.096 4.243 4.340 -0.000 0.000 0.206 22 L C 2.234 179.019 176.870 -0.143 0.000 1.074 22 L CA 1.985 56.745 54.840 -0.133 0.000 0.745 22 L CB -0.653 41.347 42.059 -0.098 0.000 0.898 22 L HN -0.015 nan 8.230 nan 0.000 0.433 23 A N -0.452 122.306 122.820 -0.105 0.000 1.908 23 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 23 A C 2.554 180.117 177.584 -0.035 0.000 1.181 23 A CA 1.984 54.016 52.037 -0.009 0.000 0.627 23 A CB -0.671 18.394 19.000 0.108 0.000 0.818 23 A HN 0.498 nan 8.150 nan 0.000 0.445 24 R N -0.685 119.773 120.500 -0.070 0.000 2.073 24 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 24 R C 2.391 178.650 176.300 -0.068 0.000 1.134 24 R CA 1.330 57.399 56.100 -0.052 0.000 0.952 24 R CB -0.381 29.881 30.300 -0.064 0.000 0.850 24 R HN 0.477 nan 8.270 nan 0.000 0.433 25 A N 0.661 123.421 122.820 -0.101 0.000 1.933 25 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 25 A C 2.026 179.525 177.584 -0.140 0.000 1.175 25 A CA 1.183 53.155 52.037 -0.109 0.000 0.628 25 A CB -0.379 18.551 19.000 -0.117 0.000 0.814 25 A HN 0.325 nan 8.150 nan 0.000 0.444 26 L N -1.364 119.724 121.223 -0.226 0.000 2.509 26 L HA 0.197 4.537 4.340 -0.000 0.000 0.222 26 L C 1.625 178.378 176.870 -0.195 0.000 1.123 26 L CA 0.477 55.100 54.840 -0.362 0.000 0.856 26 L CB -0.283 41.233 42.059 -0.904 0.000 0.985 26 L HN 0.569 nan 8.230 nan 0.000 0.456 27 G N -0.978 107.789 108.800 -0.057 0.000 2.176 27 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 27 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 27 G C -0.063 174.977 174.900 0.232 0.000 1.024 27 G CA -0.235 44.907 45.100 0.070 0.000 0.755 27 G HN 0.123 nan 8.290 nan 0.000 0.507 28 Y N 0.295 120.602 120.300 0.013 0.000 2.458 28 Y HA 0.558 5.108 4.550 -0.000 0.000 0.322 28 Y C 1.169 177.100 175.900 0.052 0.000 1.259 28 Y CA -1.874 56.241 58.100 0.024 0.000 1.302 28 Y CB 0.513 38.985 38.460 0.021 0.000 1.314 28 Y HN 0.330 nan 8.280 nan 0.000 0.509 29 E N 0.408 120.721 120.200 0.189 0.000 2.391 29 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 29 E C -1.540 175.208 176.600 0.247 0.000 1.187 29 E CA -0.088 56.402 56.400 0.151 0.000 0.941 29 E CB 0.653 30.387 29.700 0.058 0.000 1.010 29 E HN 0.328 nan 8.360 nan 0.000 0.458 30 F N 0.839 120.817 119.950 0.047 0.000 2.574 30 F HA 0.457 4.984 4.527 -0.000 0.000 0.313 30 F C -1.720 174.106 175.800 0.043 0.000 1.130 30 F CA -0.659 57.368 58.000 0.045 0.000 0.936 30 F CB 1.213 40.240 39.000 0.046 0.000 1.219 30 F HN 0.150 nan 8.300 nan 0.000 0.445 31 V N 4.994 124.365 119.914 -0.905 0.000 2.888 31 V HA 0.384 4.504 4.120 -0.000 0.000 0.309 31 V C -1.549 174.032 176.094 -0.856 0.000 1.114 31 V CA -0.814 61.060 62.300 -0.709 0.000 0.940 31 V CB 2.117 33.761 31.823 -0.299 0.000 1.021 31 V HN 0.726 nan 8.190 nan 0.000 0.426 32 D N 2.024 122.106 120.400 -0.529 0.000 2.408 32 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 32 D C 1.162 177.454 176.300 -0.012 0.000 1.075 32 D CA 0.212 54.090 54.000 -0.203 0.000 0.832 32 D CB 2.438 43.202 40.800 -0.061 0.000 1.162 32 D HN 0.718 nan 8.370 nan 0.000 0.515 33 T N 1.246 115.816 114.554 0.026 0.000 2.759 33 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 33 T C 1.138 175.949 174.700 0.185 0.000 1.042 33 T CA 1.040 63.183 62.100 0.072 0.000 1.140 33 T CB 0.065 68.951 68.868 0.030 0.000 0.864 33 T HN 0.284 nan 8.240 nan 0.000 0.455 34 D N 1.418 121.927 120.400 0.180 0.000 2.097 34 D HA 0.048 4.688 4.640 -0.000 0.000 0.197 34 D C 2.144 178.569 176.300 0.208 0.000 0.984 34 D CA 0.889 55.022 54.000 0.221 0.000 0.826 34 D CB -0.307 40.622 40.800 0.215 0.000 0.973 34 D HN 0.451 nan 8.370 nan 0.000 0.460 35 I N 0.279 120.966 120.570 0.196 0.000 2.315 35 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 35 I C 2.289 178.561 176.117 0.258 0.000 1.117 35 I CA 0.531 61.968 61.300 0.229 0.000 1.404 35 I CB -0.263 37.846 38.000 0.182 0.000 1.071 35 I HN -0.088 nan 8.210 nan 0.000 0.419 36 F N 1.700 121.692 119.950 0.069 0.000 2.102 36 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 36 F C 2.476 178.307 175.800 0.052 0.000 1.105 36 F CA 1.739 59.767 58.000 0.047 0.000 1.239 36 F CB -0.236 38.761 39.000 -0.005 0.000 0.991 36 F HN -0.108 nan 8.300 nan 0.000 0.474 37 M N -0.072 119.624 119.600 0.161 0.000 2.080 37 M HA -0.255 4.225 4.480 -0.000 0.000 0.260 37 M C 2.354 178.601 176.300 -0.089 0.000 1.068 37 M CA 2.184 57.491 55.300 0.012 0.000 1.109 37 M CB -0.638 32.049 32.600 0.146 0.000 1.342 37 M HN 0.276 nan 8.290 nan 0.000 0.405 38 Q N 0.163 119.937 119.800 -0.042 0.000 2.061 38 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 38 Q C 1.573 177.344 176.000 -0.382 0.000 0.984 38 Q CA 1.810 57.495 55.803 -0.197 0.000 0.846 38 Q CB -0.279 28.325 28.738 -0.222 0.000 0.902 38 Q HN 0.570 nan 8.270 nan 0.000 0.421 39 H N -1.289 117.721 119.070 -0.101 0.000 2.539 39 H HA 0.151 4.707 4.556 -0.000 0.000 0.269 39 H C 1.397 176.616 175.328 -0.182 0.000 0.980 39 H CA 1.272 57.254 56.048 -0.110 0.000 1.152 39 H CB 0.474 30.197 29.762 -0.065 0.000 1.407 39 H HN 0.542 nan 8.280 nan 0.000 0.564 40 T N -2.069 112.335 114.554 -0.249 0.000 3.046 40 T HA -0.058 4.292 4.350 -0.000 0.000 0.242 40 T C 2.237 176.811 174.700 -0.210 0.000 1.018 40 T CA 0.712 62.623 62.100 -0.314 0.000 1.131 40 T CB -0.169 68.311 68.868 -0.647 0.000 0.904 40 T HN 0.243 nan 8.240 nan 0.000 0.459 41 S N 0.840 116.423 115.700 -0.195 0.000 2.458 41 S HA 0.416 4.886 4.470 -0.000 0.000 0.223 41 S C 2.138 176.670 174.600 -0.112 0.000 1.019 41 S CA 0.769 58.892 58.200 -0.128 0.000 0.937 41 S CB -0.659 62.483 63.200 -0.097 0.000 0.788 41 S HN 1.324 nan 8.310 nan 0.000 0.511 42 G N 1.081 109.795 108.800 -0.144 0.000 2.179 42 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 42 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 42 G C -0.041 174.780 174.900 -0.131 0.000 0.977 42 G CA 0.559 45.573 45.100 -0.142 0.000 0.641 42 G HN 0.549 nan 8.290 nan 0.000 0.533 43 M N 1.823 121.355 119.600 -0.114 0.000 2.364 43 M HA 0.476 4.956 4.480 -0.000 0.000 0.334 43 M C 0.956 177.207 176.300 -0.083 0.000 1.107 43 M CA -0.264 54.983 55.300 -0.088 0.000 0.988 43 M CB 1.817 34.380 32.600 -0.061 0.000 1.673 43 M HN 0.324 nan 8.290 nan 0.000 0.441 44 T N -1.181 113.320 114.554 -0.088 0.000 2.754 44 T HA 0.171 4.521 4.350 -0.000 0.000 0.286 44 T C 0.985 175.615 174.700 -0.117 0.000 0.997 44 T CA -0.785 61.263 62.100 -0.087 0.000 0.982 44 T CB 1.166 69.980 68.868 -0.090 0.000 1.027 44 T HN 0.555 nan 8.240 nan 0.000 0.529 45 V N 0.891 120.699 119.914 -0.178 0.000 2.427 45 V HA -0.007 4.113 4.120 -0.000 0.000 0.248 45 V C 2.753 178.565 176.094 -0.469 0.000 1.051 45 V CA 2.306 64.341 62.300 -0.442 0.000 1.048 45 V CB -1.464 29.958 31.823 -0.670 0.000 0.666 45 V HN 1.064 nan 8.190 nan 0.000 0.456 46 A N -0.159 122.480 122.820 -0.302 0.000 1.902 46 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 46 A C 1.961 179.412 177.584 -0.221 0.000 1.181 46 A CA 1.990 53.871 52.037 -0.259 0.000 0.623 46 A CB -0.807 18.102 19.000 -0.151 0.000 0.818 46 A HN 0.646 nan 8.150 nan 0.000 0.443 47 D N -0.134 120.167 120.400 -0.164 0.000 2.104 47 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 47 D C 2.108 178.327 176.300 -0.135 0.000 0.994 47 D CA 1.608 55.533 54.000 -0.125 0.000 0.830 47 D CB -0.585 40.160 40.800 -0.092 0.000 0.959 47 D HN 0.230 nan 8.370 nan 0.000 0.452 48 V N 0.940 120.769 119.914 -0.142 0.000 2.295 48 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 48 V C 2.718 178.704 176.094 -0.179 0.000 1.049 48 V CA 1.030 63.272 62.300 -0.097 0.000 1.024 48 V CB -0.441 31.405 31.823 0.038 0.000 0.648 48 V HN 0.043 nan 8.190 nan 0.000 0.447 49 V N 0.264 119.962 119.914 -0.361 0.000 2.343 49 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 49 V C 2.706 178.630 176.094 -0.283 0.000 1.051 49 V CA 2.041 64.044 62.300 -0.496 0.000 1.036 49 V CB -1.089 30.163 31.823 -0.952 0.000 0.654 49 V HN 0.565 nan 8.190 nan 0.000 0.451 50 A N -0.273 122.417 122.820 -0.217 0.000 1.933 50 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 50 A C 2.313 179.840 177.584 -0.095 0.000 1.175 50 A CA 2.156 54.114 52.037 -0.131 0.000 0.628 50 A CB -0.574 18.363 19.000 -0.106 0.000 0.814 50 A HN 0.585 nan 8.150 nan 0.000 0.444 51 A N -1.422 121.343 122.820 -0.092 0.000 2.030 51 A HA 0.149 4.469 4.320 -0.000 0.000 0.215 51 A C 1.600 179.155 177.584 -0.049 0.000 1.164 51 A CA 1.290 53.291 52.037 -0.061 0.000 0.697 51 A CB -0.012 18.955 19.000 -0.054 0.000 0.827 51 A HN 0.526 nan 8.150 nan 0.000 0.457 52 E N -1.873 118.292 120.200 -0.058 0.000 2.702 52 E HA 0.367 4.717 4.350 -0.000 0.000 0.225 52 E C 0.516 177.101 176.600 -0.025 0.000 0.942 52 E CA 0.098 56.480 56.400 -0.030 0.000 1.210 52 E CB 0.988 30.678 29.700 -0.016 0.000 1.143 52 E HN 0.662 nan 8.360 nan 0.000 0.544 53 G N 0.794 109.551 108.800 -0.071 0.000 2.855 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.352 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.352 53 G C 0.140 175.002 174.900 -0.063 0.000 1.415 53 G CA -0.111 44.948 45.100 -0.068 0.000 0.871 53 G HN 0.290 nan 8.290 nan 0.000 0.543 54 W N 0.401 121.739 121.300 0.064 0.000 2.342 54 W HA 0.008 4.668 4.660 -0.000 0.000 0.297 54 W C 0.192 176.785 176.519 0.124 0.000 1.213 54 W CA 2.151 59.560 57.345 0.106 0.000 1.251 54 W CB -0.929 28.570 29.460 0.065 0.000 1.136 54 W HN 0.549 nan 8.180 nan 0.000 0.526 55 P HA -0.134 nan 4.420 nan 0.000 0.217 55 P C 1.740 179.110 177.300 0.116 0.000 1.150 55 P CA 2.474 65.672 63.100 0.164 0.000 0.832 55 P CB -0.460 31.304 31.700 0.107 0.000 0.787 56 G N -1.069 107.789 108.800 0.096 0.000 2.402 56 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 56 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 56 G C 1.388 176.335 174.900 0.077 0.000 1.162 56 G CA 0.217 45.351 45.100 0.055 0.000 0.777 56 G HN 0.178 nan 8.290 nan 0.000 0.539 57 F N 1.922 121.858 119.950 -0.023 0.000 2.134 57 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 57 F C 2.703 178.541 175.800 0.063 0.000 1.097 57 F CA 1.300 59.293 58.000 -0.012 0.000 1.264 57 F CB 0.057 39.009 39.000 -0.080 0.000 1.001 57 F HN -0.076 nan 8.300 nan 0.000 0.479 58 R N 0.428 120.967 120.500 0.064 0.000 2.120 58 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 58 R C 2.405 178.627 176.300 -0.130 0.000 1.123 58 R CA 1.339 57.410 56.100 -0.048 0.000 0.975 58 R CB -0.989 29.370 30.300 0.099 0.000 0.866 58 R HN 0.388 nan 8.270 nan 0.000 0.446 59 R N 0.972 121.420 120.500 -0.086 0.000 2.062 59 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 59 R C 2.161 178.380 176.300 -0.135 0.000 1.128 59 R CA 1.173 57.220 56.100 -0.088 0.000 0.960 59 R CB -0.014 30.258 30.300 -0.047 0.000 0.855 59 R HN 0.095 nan 8.270 nan 0.000 0.432 60 R N 0.331 120.735 120.500 -0.160 0.000 2.081 60 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 60 R C 2.353 178.519 176.300 -0.224 0.000 1.131 60 R CA 1.856 57.860 56.100 -0.160 0.000 0.960 60 R CB -0.306 29.910 30.300 -0.140 0.000 0.856 60 R HN 0.435 nan 8.270 nan 0.000 0.436 61 E N 0.438 120.397 120.200 -0.400 0.000 2.077 61 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 61 E C 1.766 178.216 176.600 -0.249 0.000 0.989 61 E CA 1.481 57.653 56.400 -0.380 0.000 0.800 61 E CB 0.099 29.480 29.700 -0.532 0.000 0.746 61 E HN 0.148 nan 8.360 nan 0.000 0.452 62 S N 0.697 116.258 115.700 -0.232 0.000 2.370 62 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 62 S C 1.708 176.144 174.600 -0.274 0.000 1.033 62 S CA 1.240 59.294 58.200 -0.243 0.000 1.011 62 S CB -0.230 62.854 63.200 -0.193 0.000 0.852 62 S HN 0.335 nan 8.310 nan 0.000 0.457 63 E N 1.202 121.284 120.200 -0.196 0.000 2.106 63 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 63 E C 2.368 178.870 176.600 -0.164 0.000 0.984 63 E CA 0.989 57.292 56.400 -0.161 0.000 0.806 63 E CB -0.305 29.344 29.700 -0.084 0.000 0.750 63 E HN 0.507 nan 8.360 nan 0.000 0.458 64 A N 1.644 124.385 122.820 -0.132 0.000 1.902 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 64 A C 2.256 179.639 177.584 -0.334 0.000 1.181 64 A CA 1.134 53.076 52.037 -0.160 0.000 0.623 64 A CB -0.656 18.348 19.000 0.006 0.000 0.818 64 A HN 0.223 nan 8.150 nan 0.000 0.443 65 L N 0.027 121.068 121.223 -0.303 0.000 1.990 65 L HA -0.272 4.067 4.340 -0.000 0.000 0.213 65 L C 2.540 179.146 176.870 -0.440 0.000 1.072 65 L CA 2.554 57.190 54.840 -0.339 0.000 0.755 65 L CB -0.710 41.087 42.059 -0.437 0.000 0.889 65 L HN 0.511 nan 8.230 nan 0.000 0.432 66 Q N -0.835 118.588 119.800 -0.628 0.000 2.124 66 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 66 Q C 2.218 178.097 176.000 -0.202 0.000 0.977 66 Q CA 1.551 57.027 55.803 -0.546 0.000 0.850 66 Q CB -0.364 28.071 28.738 -0.506 0.000 0.901 66 Q HN 0.722 nan 8.270 nan 0.000 0.429 67 A N 0.891 123.578 122.820 -0.222 0.000 1.930 67 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 67 A C 2.183 179.640 177.584 -0.213 0.000 1.175 67 A CA 1.631 53.566 52.037 -0.169 0.000 0.627 67 A CB -0.423 18.476 19.000 -0.167 0.000 0.815 67 A HN 0.318 nan 8.150 nan 0.000 0.443 68 V N -3.710 116.010 119.914 -0.323 0.000 3.590 68 V HA 0.580 4.699 4.120 -0.000 0.000 0.265 68 V C 1.097 177.141 176.094 -0.083 0.000 1.239 68 V CA 0.158 62.289 62.300 -0.281 0.000 1.117 68 V CB -1.060 30.483 31.823 -0.466 0.000 0.818 68 V HN 0.566 nan 8.190 nan 0.000 0.451 69 A N 0.849 123.698 122.820 0.049 0.000 2.492 69 A HA 0.572 4.892 4.320 -0.000 0.000 0.254 69 A C 0.298 177.951 177.584 0.116 0.000 1.091 69 A CA 1.103 53.261 52.037 0.203 0.000 0.768 69 A CB -0.207 19.103 19.000 0.516 0.000 1.028 69 A HN 0.750 nan 8.150 nan 0.000 0.498 70 T N 2.943 117.521 114.554 0.040 0.000 2.830 70 T HA 0.580 4.930 4.350 -0.000 0.000 0.322 70 T C -3.144 171.518 174.700 -0.063 0.000 1.501 70 T CA -0.987 61.121 62.100 0.013 0.000 1.036 70 T CB 1.344 70.205 68.868 -0.011 0.000 1.379 70 T HN 0.313 nan 8.240 nan 0.000 0.493 71 P HA 0.282 nan 4.420 nan 0.000 0.271 71 P C -0.225 176.899 177.300 -0.293 0.000 1.233 71 P CA 0.219 63.222 63.100 -0.161 0.000 0.789 71 P CB 0.200 31.831 31.700 -0.115 0.000 0.951 72 N N -0.419 117.938 118.700 -0.572 0.000 2.735 72 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 72 N C -0.163 174.924 175.510 -0.704 0.000 1.083 72 N CA 1.047 53.478 53.050 -1.032 0.000 0.703 72 N CB -0.830 37.375 38.487 -0.470 0.000 1.005 72 N HN 0.533 nan 8.380 nan 0.000 0.550 73 R N -0.255 119.958 120.500 -0.478 0.000 2.584 73 R HA 0.477 4.817 4.340 -0.000 0.000 0.276 73 R C -1.238 175.070 176.300 0.015 0.000 1.046 73 R CA -0.574 55.462 56.100 -0.106 0.000 0.906 73 R CB 1.642 31.874 30.300 -0.113 0.000 1.215 73 R HN -0.084 nan 8.270 nan 0.000 0.449 74 V N 4.218 124.239 119.914 0.178 0.000 2.427 74 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 74 V C -0.390 175.777 176.094 0.122 0.000 1.034 74 V CA -0.628 61.783 62.300 0.184 0.000 0.893 74 V CB 1.706 33.714 31.823 0.309 0.000 0.982 74 V HN 0.479 nan 8.190 nan 0.000 0.452 75 V N 4.465 124.375 119.914 -0.007 0.000 2.350 75 V HA 0.634 4.754 4.120 -0.000 0.000 0.285 75 V C 0.440 176.623 176.094 0.149 0.000 1.014 75 V CA -0.628 61.667 62.300 -0.008 0.000 0.831 75 V CB 1.455 33.257 31.823 -0.034 0.000 1.000 75 V HN 0.973 nan 8.190 nan 0.000 0.433 76 A N 4.087 127.000 122.820 0.154 0.000 2.363 76 A HA 0.748 5.067 4.320 -0.000 0.000 0.270 76 A C 0.536 178.222 177.584 0.170 0.000 1.121 76 A CA -0.099 52.081 52.037 0.239 0.000 0.800 76 A CB 0.477 19.691 19.000 0.356 0.000 1.052 76 A HN 0.925 nan 8.150 nan 0.000 0.493 77 T N 0.195 114.867 114.554 0.198 0.000 2.912 77 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 77 T C 0.430 175.236 174.700 0.177 0.000 1.030 77 T CA -0.041 62.165 62.100 0.177 0.000 1.020 77 T CB 1.544 70.528 68.868 0.192 0.000 1.056 77 T HN 1.131 nan 8.240 nan 0.000 0.480 78 G N 0.042 108.949 108.800 0.179 0.000 2.606 78 G HA2 0.437 4.397 3.960 -0.000 0.000 0.252 78 G HA3 0.437 4.397 3.960 -0.000 0.000 0.252 78 G C 1.174 176.204 174.900 0.216 0.000 1.206 78 G CA -0.439 44.787 45.100 0.209 0.000 0.861 78 G HN 1.109 nan 8.290 nan 0.000 0.561 79 G N 0.059 108.989 108.800 0.217 0.000 2.507 79 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.221 79 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.221 79 G C 1.413 176.469 174.900 0.260 0.000 1.119 79 G CA 1.322 46.572 45.100 0.251 0.000 0.751 79 G HN 1.043 nan 8.290 nan 0.000 0.574 80 G N -0.408 108.508 108.800 0.193 0.000 3.189 80 G HA2 0.242 4.202 3.960 -0.000 0.000 0.225 80 G HA3 0.242 4.202 3.960 -0.000 0.000 0.225 80 G C 1.341 176.296 174.900 0.091 0.000 1.159 80 G CA 0.524 45.694 45.100 0.117 0.000 0.763 80 G HN 0.321 nan 8.290 nan 0.000 0.549 81 M N 1.654 121.324 119.600 0.117 0.000 2.279 81 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 81 M C 2.291 178.596 176.300 0.007 0.000 1.062 81 M CA 1.471 56.804 55.300 0.055 0.000 1.099 81 M CB -0.081 32.561 32.600 0.070 0.000 1.394 81 M HN 0.169 nan 8.290 nan 0.000 0.426 82 V N -2.919 116.998 119.914 0.006 0.000 3.461 82 V HA -0.031 4.089 4.120 -0.000 0.000 0.267 82 V C 1.911 177.931 176.094 -0.122 0.000 1.186 82 V CA 0.439 62.693 62.300 -0.076 0.000 1.154 82 V CB -1.159 30.564 31.823 -0.167 0.000 0.802 82 V HN 0.332 nan 8.190 nan 0.000 0.474 83 L N 0.264 121.429 121.223 -0.097 0.000 2.046 83 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 83 L C 1.312 178.138 176.870 -0.073 0.000 1.077 83 L CA 1.288 56.071 54.840 -0.096 0.000 0.747 83 L CB -0.798 41.220 42.059 -0.068 0.000 0.896 83 L HN 0.325 nan 8.230 nan 0.000 0.432 84 L N 0.020 121.209 121.223 -0.057 0.000 2.305 84 L HA 0.048 4.388 4.340 -0.000 0.000 0.281 84 L C 1.679 178.518 176.870 -0.053 0.000 1.085 84 L CA -0.035 54.775 54.840 -0.050 0.000 0.813 84 L CB 1.212 43.242 42.059 -0.048 0.000 1.157 84 L HN 0.211 nan 8.230 nan 0.000 0.436 85 E N 2.141 122.314 120.200 -0.045 0.000 2.077 85 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 85 E C 1.785 178.369 176.600 -0.026 0.000 0.989 85 E CA 1.724 58.100 56.400 -0.039 0.000 0.800 85 E CB 0.189 29.870 29.700 -0.031 0.000 0.746 85 E HN 0.803 nan 8.360 nan 0.000 0.452 86 Q N -0.013 119.775 119.800 -0.020 0.000 2.226 86 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 86 Q C 1.605 177.609 176.000 0.007 0.000 0.975 86 Q CA 1.488 57.292 55.803 0.001 0.000 0.866 86 Q CB -0.174 28.559 28.738 -0.007 0.000 0.915 86 Q HN 0.143 nan 8.270 nan 0.000 0.440 87 N N 1.009 119.685 118.700 -0.041 0.000 2.171 87 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 87 N C 1.644 177.131 175.510 -0.038 0.000 1.021 87 N CA 1.216 54.226 53.050 -0.067 0.000 0.854 87 N CB -0.165 38.261 38.487 -0.101 0.000 0.994 87 N HN 0.336 nan 8.380 nan 0.000 0.426 88 R N 0.751 121.225 120.500 -0.043 0.000 2.096 88 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 88 R C 2.126 178.405 176.300 -0.034 0.000 1.127 88 R CA 1.022 57.090 56.100 -0.053 0.000 0.968 88 R CB -0.235 30.027 30.300 -0.064 0.000 0.861 88 R HN 0.420 nan 8.270 nan 0.000 0.440 89 Q N 0.202 120.003 119.800 0.001 0.000 2.079 89 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 89 Q C 1.895 177.922 176.000 0.044 0.000 0.974 89 Q CA 1.321 57.135 55.803 0.018 0.000 0.840 89 Q CB -0.101 28.656 28.738 0.031 0.000 0.898 89 Q HN 0.257 nan 8.270 nan 0.000 0.430 90 F N 0.948 120.857 119.950 -0.068 0.000 2.095 90 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 90 F C 2.021 177.758 175.800 -0.106 0.000 1.104 90 F CA 1.824 59.788 58.000 -0.060 0.000 1.232 90 F CB -0.146 38.743 39.000 -0.186 0.000 0.987 90 F HN 0.079 nan 8.300 nan 0.000 0.475 91 M N -0.263 119.262 119.600 -0.126 0.000 2.117 91 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 91 M C 2.275 178.543 176.300 -0.054 0.000 1.065 91 M CA 1.752 56.771 55.300 -0.469 0.000 1.114 91 M CB -0.525 31.700 32.600 -0.625 0.000 1.361 91 M HN 0.049 nan 8.290 nan 0.000 0.408 92 R N 0.162 120.662 120.500 0.000 0.000 2.115 92 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 92 R C 2.357 178.742 176.300 0.143 0.000 1.111 92 R CA 1.130 57.309 56.100 0.131 0.000 0.976 92 R CB -0.407 29.895 30.300 0.004 0.000 0.870 92 R HN 0.367 nan 8.270 nan 0.000 0.445 93 A N 0.729 123.566 122.820 0.029 0.000 1.832 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 93 A C 1.677 179.201 177.584 -0.099 0.000 1.200 93 A CA 1.464 53.468 52.037 -0.053 0.000 0.610 93 A CB -0.803 18.131 19.000 -0.110 0.000 0.842 93 A HN 0.282 nan 8.150 nan 0.000 0.444 94 H N -0.959 117.985 119.070 -0.210 0.000 2.421 94 H HA 0.222 4.778 4.556 -0.000 0.000 0.298 94 H C 1.409 176.798 175.328 0.103 0.000 1.087 94 H CA 1.067 57.036 56.048 -0.131 0.000 1.330 94 H CB -0.016 29.563 29.762 -0.305 0.000 1.388 94 H HN 0.612 nan 8.280 nan 0.000 0.526 95 G N -2.036 106.991 108.800 0.378 0.000 2.827 95 G HA2 0.369 4.329 3.960 -0.000 0.000 0.202 95 G HA3 0.369 4.329 3.960 -0.000 0.000 0.202 95 G C -1.003 174.116 174.900 0.364 0.000 1.185 95 G CA -0.361 44.942 45.100 0.339 0.000 0.920 95 G HN 0.089 nan 8.290 nan 0.000 0.550 96 T N 0.294 115.081 114.554 0.387 0.000 2.848 96 T HA 0.599 4.949 4.350 -0.000 0.000 0.285 96 T C -0.793 174.257 174.700 0.584 0.000 0.995 96 T CA -0.224 62.150 62.100 0.457 0.000 0.970 96 T CB 1.866 70.891 68.868 0.263 0.000 0.976 96 T HN 0.454 nan 8.240 nan 0.000 0.441 97 V N 3.322 123.663 119.914 0.713 0.000 2.483 97 V HA 0.634 4.753 4.120 -0.000 0.000 0.295 97 V C -0.320 176.023 176.094 0.416 0.000 1.035 97 V CA -0.742 61.832 62.300 0.457 0.000 0.896 97 V CB 1.789 33.745 31.823 0.222 0.000 0.986 97 V HN 0.692 nan 8.190 nan 0.000 0.447 98 V N 4.494 124.628 119.914 0.368 0.000 2.487 98 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 98 V C -1.079 175.214 176.094 0.332 0.000 1.028 98 V CA -0.768 61.739 62.300 0.344 0.000 0.860 98 V CB 1.739 33.719 31.823 0.263 0.000 0.991 98 V HN 0.758 nan 8.190 nan 0.000 0.427 99 Y N 5.885 126.283 120.300 0.163 0.000 2.341 99 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 99 Y C -0.447 175.511 175.900 0.097 0.000 0.997 99 Y CA -1.663 56.503 58.100 0.110 0.000 1.149 99 Y CB 1.185 39.726 38.460 0.135 0.000 1.171 99 Y HN 0.543 nan 8.280 nan 0.000 0.494 100 L N 8.676 129.942 121.223 0.072 0.000 2.282 100 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 100 L C -0.565 176.066 176.870 -0.398 0.000 1.075 100 L CA -0.423 54.340 54.840 -0.128 0.000 0.839 100 L CB -0.069 41.969 42.059 -0.035 0.000 1.219 100 L HN 0.575 nan 8.230 nan 0.000 0.434 101 F N 4.128 123.653 119.950 -0.710 0.000 2.404 101 F HA 0.691 5.218 4.527 0.000 0.000 0.345 101 F C 0.048 175.672 175.800 -0.295 0.000 1.110 101 F CA -0.525 57.021 58.000 -0.756 0.000 1.130 101 F CB 0.994 39.544 39.000 -0.750 0.000 1.129 101 F HN 0.427 nan 8.300 nan 0.000 0.500 102 A N 6.746 128.818 122.820 -1.247 0.000 2.520 102 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 102 A C -2.986 173.988 177.584 -1.017 0.000 1.051 102 A CA -1.760 49.664 52.037 -1.021 0.000 0.690 102 A CB 1.134 19.869 19.000 -0.440 0.000 1.281 102 A HN 0.508 nan 8.150 nan 0.000 0.402 103 P HA 0.278 nan 4.420 nan 0.000 0.269 103 P C 1.083 178.279 177.300 -0.173 0.000 1.215 103 P CA 0.547 63.477 63.100 -0.284 0.000 0.780 103 P CB 0.795 32.439 31.700 -0.094 0.000 0.898 104 A N 2.190 124.968 122.820 -0.069 0.000 1.917 104 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 104 A C 2.157 179.720 177.584 -0.035 0.000 1.182 104 A CA 1.965 53.983 52.037 -0.032 0.000 0.633 104 A CB -1.377 17.629 19.000 0.010 0.000 0.819 104 A HN 0.683 nan 8.150 nan 0.000 0.448 105 E N -0.740 119.441 120.200 -0.031 0.000 2.033 105 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 105 E C 2.082 178.658 176.600 -0.040 0.000 1.011 105 E CA 1.809 58.194 56.400 -0.026 0.000 0.815 105 E CB -0.139 29.549 29.700 -0.019 0.000 0.755 105 E HN 0.690 nan 8.360 nan 0.000 0.451 106 E N 0.451 120.612 120.200 -0.065 0.000 2.106 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 106 E C 2.177 178.734 176.600 -0.071 0.000 0.984 106 E CA 0.964 57.321 56.400 -0.072 0.000 0.806 106 E CB -0.284 29.359 29.700 -0.095 0.000 0.750 106 E HN 0.295 nan 8.360 nan 0.000 0.458 107 L N 0.150 121.322 121.223 -0.085 0.000 2.012 107 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 107 L C 2.620 179.471 176.870 -0.032 0.000 1.073 107 L CA 1.391 56.193 54.840 -0.063 0.000 0.748 107 L CB -0.803 41.222 42.059 -0.056 0.000 0.891 107 L HN 0.256 nan 8.230 nan 0.000 0.431 108 A N -0.026 122.779 122.820 -0.024 0.000 1.883 108 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 108 A C 2.241 179.818 177.584 -0.012 0.000 1.186 108 A CA 1.747 53.776 52.037 -0.012 0.000 0.624 108 A CB -0.820 18.175 19.000 -0.008 0.000 0.822 108 A HN 0.282 nan 8.150 nan 0.000 0.444 109 L N -0.254 120.958 121.223 -0.018 0.000 1.997 109 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 109 L C 1.206 178.067 176.870 -0.014 0.000 1.074 109 L CA 1.479 56.309 54.840 -0.016 0.000 0.763 109 L CB -0.467 41.579 42.059 -0.022 0.000 0.890 109 L HN 0.326 nan 8.230 nan 0.000 0.434 110 R N 1.675 122.163 120.500 -0.019 0.000 2.457 110 R HA 0.145 4.485 4.340 -0.000 0.000 0.335 110 R C -0.606 175.691 176.300 -0.004 0.000 1.003 110 R CA 0.315 56.407 56.100 -0.014 0.000 1.003 110 R CB -0.272 30.016 30.300 -0.020 0.000 0.950 110 R HN 0.259 nan 8.270 nan 0.000 0.428 111 L N -0.785 120.438 121.223 -0.001 0.000 2.475 111 L HA 0.393 4.733 4.340 -0.000 0.000 0.253 111 L C -0.164 176.710 176.870 0.006 0.000 1.483 111 L CA -0.824 54.019 54.840 0.005 0.000 0.869 111 L CB 0.355 42.416 42.059 0.004 0.000 1.086 111 L HN 0.506 nan 8.230 nan 0.000 0.514 129 A N 0.881 123.704 122.820 0.004 0.000 1.897 129 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 129 A C 2.039 179.628 177.584 0.007 0.000 1.181 129 A CA 2.258 54.297 52.037 0.003 0.000 0.620 129 A CB -1.000 18.001 19.000 0.002 0.000 0.821 129 A HN 0.520 nan 8.150 nan 0.000 0.443 130 E N -0.141 120.064 120.200 0.007 0.000 2.299 130 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 130 E C 1.676 178.281 176.600 0.009 0.000 0.998 130 E CA 1.304 57.709 56.400 0.009 0.000 0.851 130 E CB -0.471 29.233 29.700 0.007 0.000 0.795 130 E HN 0.756 nan 8.360 nan 0.000 0.492 131 E N -0.323 119.882 120.200 0.008 0.000 2.158 131 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 131 E C 1.837 178.444 176.600 0.013 0.000 0.982 131 E CA 1.149 57.553 56.400 0.007 0.000 0.823 131 E CB -0.054 29.649 29.700 0.006 0.000 0.766 131 E HN 0.361 nan 8.360 nan 0.000 0.468 132 M N 0.384 119.994 119.600 0.017 0.000 2.288 132 M HA 0.066 4.546 4.480 -0.000 0.000 0.266 132 M C 1.985 178.306 176.300 0.035 0.000 1.072 132 M CA 1.141 56.457 55.300 0.027 0.000 1.132 132 M CB -0.727 31.883 32.600 0.018 0.000 1.386 132 M HN 0.221 nan 8.290 nan 0.000 0.432 133 E N 0.144 120.360 120.200 0.027 0.000 2.077 133 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 133 E C 1.926 178.547 176.600 0.035 0.000 0.989 133 E CA 1.374 57.794 56.400 0.034 0.000 0.800 133 E CB 0.133 29.847 29.700 0.025 0.000 0.746 133 E HN 0.467 nan 8.360 nan 0.000 0.452 134 A N 0.090 122.923 122.820 0.022 0.000 1.970 134 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 134 A C 2.316 179.907 177.584 0.011 0.000 1.170 134 A CA 0.694 52.738 52.037 0.011 0.000 0.645 134 A CB -0.254 18.745 19.000 -0.001 0.000 0.816 134 A HN 0.164 nan 8.150 nan 0.000 0.447 135 V N 0.274 120.202 119.914 0.024 0.000 2.295 135 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 135 V C 2.527 178.661 176.094 0.066 0.000 1.049 135 V CA 1.914 64.235 62.300 0.036 0.000 1.024 135 V CB -0.655 31.204 31.823 0.061 0.000 0.648 135 V HN 0.577 nan 8.190 nan 0.000 0.447 136 L N -0.223 121.060 121.223 0.099 0.000 2.141 136 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 136 L C 2.753 179.676 176.870 0.088 0.000 1.094 136 L CA 1.435 56.361 54.840 0.143 0.000 0.763 136 L CB -0.675 41.489 42.059 0.176 0.000 0.908 136 L HN 0.314 nan 8.230 nan 0.000 0.437 137 R N 0.891 121.422 120.500 0.052 0.000 2.096 137 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 137 R C 1.969 178.266 176.300 -0.005 0.000 1.127 137 R CA 1.841 57.957 56.100 0.027 0.000 0.968 137 R CB -0.136 30.173 30.300 0.016 0.000 0.861 137 R HN 0.457 nan 8.270 nan 0.000 0.440 138 E N 0.055 120.242 120.200 -0.022 0.000 2.112 138 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 138 E C 1.510 178.044 176.600 -0.110 0.000 0.979 138 E CA 0.788 57.151 56.400 -0.062 0.000 0.814 138 E CB 0.246 29.903 29.700 -0.072 0.000 0.762 138 E HN 0.331 nan 8.360 nan 0.000 0.460 139 R N -0.652 119.773 120.500 -0.126 0.000 2.394 139 R HA 0.057 4.396 4.340 -0.000 0.000 0.220 139 R C 1.887 177.976 176.300 -0.351 0.000 0.887 139 R CA 0.433 56.333 56.100 -0.332 0.000 1.034 139 R CB 0.187 30.218 30.300 -0.448 0.000 1.179 139 R HN 0.017 nan 8.270 nan 0.000 0.561 140 E N 2.195 122.385 120.200 -0.017 0.000 2.086 140 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 140 E C 1.744 178.344 176.600 -0.000 0.000 1.012 140 E CA 2.189 58.678 56.400 0.149 0.000 0.812 140 E CB -0.131 29.708 29.700 0.231 0.000 0.743 140 E HN 0.292 nan 8.360 nan 0.000 0.453 141 A N 0.256 123.044 122.820 -0.053 0.000 1.969 141 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 141 A C 2.335 179.838 177.584 -0.134 0.000 1.169 141 A CA 1.404 53.402 52.037 -0.066 0.000 0.635 141 A CB -0.607 18.360 19.000 -0.055 0.000 0.810 141 A HN 0.357 nan 8.150 nan 0.000 0.445 142 L N -2.123 118.959 121.223 -0.235 0.000 2.109 142 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 142 L C 2.521 179.206 176.870 -0.309 0.000 1.086 142 L CA 1.106 55.775 54.840 -0.284 0.000 0.760 142 L CB -0.789 41.059 42.059 -0.352 0.000 0.910 142 L HN 0.384 nan 8.230 nan 0.000 0.437 143 Y N 0.465 120.575 120.300 -0.318 0.000 2.145 143 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 143 Y C 2.916 178.519 175.900 -0.494 0.000 1.145 143 Y CA 0.899 58.629 58.100 -0.616 0.000 1.148 143 Y CB -0.671 36.932 38.460 -1.428 0.000 0.981 143 Y HN 0.183 nan 8.280 nan 0.000 0.507 144 Q N 0.108 119.807 119.800 -0.169 0.000 2.084 144 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 144 Q C 1.696 177.670 176.000 -0.043 0.000 0.978 144 Q CA 1.528 57.324 55.803 -0.011 0.000 0.844 144 Q CB -0.454 28.304 28.738 0.033 0.000 0.898 144 Q HN 0.509 nan 8.270 nan 0.000 0.426 145 D N 0.299 120.653 120.400 -0.078 0.000 2.104 145 D HA -0.132 4.507 4.640 -0.000 0.000 0.194 145 D C 1.856 178.095 176.300 -0.101 0.000 0.994 145 D CA 0.863 54.813 54.000 -0.082 0.000 0.830 145 D CB -0.182 40.565 40.800 -0.089 0.000 0.959 145 D HN 0.050 nan 8.370 nan 0.000 0.452 146 V N 0.091 119.942 119.914 -0.104 0.000 2.951 146 V HA 0.155 4.275 4.120 -0.000 0.000 0.255 146 V C 0.696 176.697 176.094 -0.155 0.000 1.088 146 V CA 0.664 62.893 62.300 -0.118 0.000 1.109 146 V CB -0.351 31.427 31.823 -0.074 0.000 0.724 146 V HN 0.154 nan 8.190 nan 0.000 0.471 147 A N -0.936 121.838 122.820 -0.076 0.000 2.440 147 A HA 0.272 4.592 4.320 -0.000 0.000 0.251 147 A C 0.641 178.141 177.584 -0.140 0.000 1.089 147 A CA 0.244 52.273 52.037 -0.013 0.000 0.779 147 A CB -0.139 18.965 19.000 0.172 0.000 1.022 147 A HN 0.702 nan 8.150 nan 0.000 0.492 148 H N 0.551 119.614 119.070 -0.013 0.000 2.431 148 H HA 0.142 4.698 4.556 -0.000 0.000 0.295 148 H C -0.724 174.323 175.328 -0.468 0.000 1.038 148 H CA 1.490 57.379 56.048 -0.265 0.000 1.360 148 H CB 0.174 29.701 29.762 -0.390 0.000 1.433 148 H HN 0.699 nan 8.280 nan 0.000 0.536 149 Y N -0.198 120.239 120.300 0.229 0.000 2.442 149 Y HA 0.456 5.006 4.550 -0.000 0.000 0.344 149 Y C -0.810 175.184 175.900 0.155 0.000 0.976 149 Y CA -1.188 57.009 58.100 0.161 0.000 1.040 149 Y CB 1.797 40.338 38.460 0.135 0.000 1.228 149 Y HN -0.278 nan 8.280 nan 0.000 0.451 150 V N 4.128 124.197 119.914 0.257 0.000 2.495 150 V HA 0.627 4.747 4.120 -0.000 0.000 0.298 150 V C -0.827 175.323 176.094 0.093 0.000 1.031 150 V CA -0.819 61.581 62.300 0.166 0.000 0.871 150 V CB 1.815 33.703 31.823 0.109 0.000 0.988 150 V HN 0.587 nan 8.190 nan 0.000 0.432 151 V N 3.161 123.102 119.914 0.045 0.000 2.823 151 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 151 V C -0.799 175.305 176.094 0.016 0.000 1.072 151 V CA -0.623 61.696 62.300 0.031 0.000 0.937 151 V CB 2.332 34.172 31.823 0.029 0.000 1.013 151 V HN 1.004 nan 8.190 nan 0.000 0.430 152 D N 4.757 125.178 120.400 0.034 0.000 2.342 152 D HA 0.282 4.921 4.640 -0.000 0.000 0.260 152 D C 0.762 177.053 176.300 -0.014 0.000 1.278 152 D CA 0.552 54.581 54.000 0.049 0.000 0.910 152 D CB 1.452 42.284 40.800 0.053 0.000 1.079 152 D HN 0.716 nan 8.370 nan 0.000 0.496 153 A N 3.092 125.873 122.820 -0.066 0.000 2.252 153 A HA 0.002 4.322 4.320 -0.000 0.000 0.207 153 A C 1.721 179.257 177.584 -0.080 0.000 1.194 153 A CA 0.863 52.849 52.037 -0.085 0.000 0.809 153 A CB -0.500 18.425 19.000 -0.125 0.000 0.814 153 A HN 0.621 nan 8.150 nan 0.000 0.482 154 T N -2.707 111.804 114.554 -0.071 0.000 3.107 154 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 154 T C 0.668 175.345 174.700 -0.039 0.000 1.096 154 T CA -0.124 61.940 62.100 -0.061 0.000 1.012 154 T CB -0.228 68.604 68.868 -0.060 0.000 0.977 154 T HN 0.573 nan 8.240 nan 0.000 0.527 155 Q N 2.186 121.966 119.800 -0.032 0.000 2.368 155 Q HA 0.364 4.704 4.340 -0.000 0.000 0.237 155 Q C -2.531 173.451 176.000 -0.030 0.000 0.987 155 Q CA -2.172 53.616 55.803 -0.026 0.000 0.896 155 Q CB -0.079 28.646 28.738 -0.022 0.000 1.241 155 Q HN 0.217 nan 8.270 nan 0.000 0.485 156 P HA -0.019 nan 4.420 nan 0.000 0.269 156 P C -2.122 175.158 177.300 -0.034 0.000 1.215 156 P CA -0.990 62.092 63.100 -0.030 0.000 0.780 156 P CB -0.040 31.644 31.700 -0.027 0.000 0.898 157 P HA -0.218 nan 4.420 nan 0.000 0.216 157 P C 1.237 178.508 177.300 -0.049 0.000 1.150 157 P CA 1.982 65.054 63.100 -0.046 0.000 0.843 157 P CB -0.385 31.283 31.700 -0.053 0.000 0.787 158 A N -0.087 122.705 122.820 -0.046 0.000 1.930 158 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 158 A C 2.332 179.890 177.584 -0.043 0.000 1.175 158 A CA 2.005 54.014 52.037 -0.047 0.000 0.627 158 A CB -1.531 17.444 19.000 -0.041 0.000 0.815 158 A HN 0.203 nan 8.150 nan 0.000 0.443 159 A N -0.070 122.728 122.820 -0.037 0.000 1.930 159 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 159 A C 2.082 179.645 177.584 -0.036 0.000 1.175 159 A CA 1.400 53.418 52.037 -0.033 0.000 0.627 159 A CB -0.567 18.417 19.000 -0.026 0.000 0.815 159 A HN 0.496 nan 8.150 nan 0.000 0.443 160 I N -0.531 120.017 120.570 -0.037 0.000 2.179 160 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 160 I C 2.348 178.436 176.117 -0.048 0.000 1.088 160 I CA 1.039 62.317 61.300 -0.037 0.000 1.357 160 I CB -0.430 37.550 38.000 -0.034 0.000 1.051 160 I HN 0.140 nan 8.210 nan 0.000 0.409 161 V N 0.537 120.417 119.914 -0.056 0.000 2.252 161 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 161 V C 2.657 178.707 176.094 -0.073 0.000 1.056 161 V CA 2.191 64.449 62.300 -0.071 0.000 1.022 161 V CB -0.702 31.073 31.823 -0.078 0.000 0.641 161 V HN 0.585 nan 8.190 nan 0.000 0.445 162 C N -0.446 118.817 119.300 -0.061 0.000 2.413 162 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 162 C C 2.773 177.728 174.990 -0.059 0.000 1.236 162 C CA 1.461 60.445 59.018 -0.058 0.000 1.735 162 C CB -0.992 26.721 27.740 -0.045 0.000 2.031 162 C HN 0.718 nan 8.230 nan 0.000 0.474 163 E N 0.535 120.704 120.200 -0.052 0.000 2.051 163 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 163 E C 2.080 178.636 176.600 -0.075 0.000 0.991 163 E CA 1.076 57.447 56.400 -0.049 0.000 0.799 163 E CB -0.175 29.505 29.700 -0.033 0.000 0.748 163 E HN 0.611 nan 8.360 nan 0.000 0.449 164 L N 0.191 121.363 121.223 -0.085 0.000 2.042 164 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 164 L C 2.799 179.572 176.870 -0.162 0.000 1.076 164 L CA 1.219 55.980 54.840 -0.132 0.000 0.749 164 L CB -0.389 41.606 42.059 -0.106 0.000 0.893 164 L HN 0.319 nan 8.230 nan 0.000 0.432 165 M N -0.972 118.552 119.600 -0.128 0.000 2.149 165 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 165 M C 2.340 178.573 176.300 -0.111 0.000 1.064 165 M CA 1.700 56.925 55.300 -0.125 0.000 1.102 165 M CB -0.316 32.221 32.600 -0.106 0.000 1.369 165 M HN 0.225 nan 8.290 nan 0.000 0.408 166 Q N 0.103 119.847 119.800 -0.093 0.000 2.016 166 Q HA -0.102 4.237 4.340 -0.000 0.000 0.200 166 Q C 1.825 177.773 176.000 -0.086 0.000 0.978 166 Q CA 2.290 58.050 55.803 -0.073 0.000 0.833 166 Q CB -0.342 28.365 28.738 -0.051 0.000 0.895 166 Q HN 0.372 nan 8.270 nan 0.000 0.427 167 T N 0.419 114.905 114.554 -0.114 0.000 2.708 167 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 167 T C 1.524 176.084 174.700 -0.232 0.000 1.037 167 T CA 1.752 63.775 62.100 -0.129 0.000 1.146 167 T CB -0.181 68.609 68.868 -0.131 0.000 0.865 167 T HN 0.316 nan 8.240 nan 0.000 0.435 168 M N 0.212 119.576 119.600 -0.393 0.000 2.619 168 M HA 0.202 4.682 4.480 -0.000 0.000 0.251 168 M C 0.078 176.284 176.300 -0.158 0.000 1.106 168 M CA 0.452 55.491 55.300 -0.436 0.000 1.086 168 M CB -0.075 32.235 32.600 -0.485 0.000 1.465 168 M HN 0.056 nan 8.290 nan 0.000 0.506 169 R N 1.190 121.624 120.500 -0.110 0.000 3.209 169 R HA -0.132 4.208 4.340 -0.000 0.000 0.252 169 R C -1.358 174.911 176.300 -0.052 0.000 0.958 169 R CA 0.237 56.303 56.100 -0.058 0.000 0.651 169 R CB -2.328 27.959 30.300 -0.023 0.000 1.142 169 R HN 0.381 nan 8.270 nan 0.000 0.441 170 L N 1.610 122.788 121.223 -0.076 0.000 2.341 170 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 170 L C -1.598 175.224 176.870 -0.080 0.000 1.005 170 L CA -2.123 52.671 54.840 -0.076 0.000 0.818 170 L CB 1.807 43.795 42.059 -0.118 0.000 1.259 170 L HN -0.018 nan 8.230 nan 0.000 0.418 171 P HA 0.265 nan 4.420 nan 0.000 0.278 171 P C -0.774 176.476 177.300 -0.084 0.000 1.238 171 P CA -0.438 62.628 63.100 -0.056 0.000 0.794 171 P CB 1.499 33.182 31.700 -0.028 0.000 0.955 172 A N 2.276 125.052 122.820 -0.073 0.000 2.366 172 A HA 0.528 4.848 4.320 -0.000 0.000 0.249 172 A C 0.743 178.292 177.584 -0.059 0.000 1.084 172 A CA -0.069 51.920 52.037 -0.080 0.000 0.794 172 A CB -0.351 18.611 19.000 -0.064 0.000 1.034 172 A HN 0.714 nan 8.150 nan 0.000 0.491 173 A N 0.000 122.786 122.820 -0.057 0.000 2.254 173 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 173 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 173 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486