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 1mbx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 2.774 124.004 121.223 0.011 0.000 2.319 2 L HA 0.351 4.691 4.340 0.000 0.000 0.280 2 L C 0.439 177.318 176.870 0.015 0.000 1.099 2 L CA -0.578 54.272 54.840 0.016 0.000 0.828 2 L CB 0.465 42.537 42.059 0.022 0.000 1.150 2 L HN 0.784 nan 8.230 nan 0.000 0.442 3 N N 2.399 121.109 118.700 0.017 0.000 2.395 3 N HA -0.097 4.643 4.740 0.000 0.000 0.246 3 N C 1.082 176.604 175.510 0.020 0.000 1.246 3 N CA 0.223 53.283 53.050 0.017 0.000 0.879 3 N CB 0.789 39.288 38.487 0.020 0.000 1.098 3 N HN 0.674 nan 8.380 nan 0.000 0.444 4 Q N 1.178 120.988 119.800 0.018 0.000 2.135 4 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 4 Q C 0.657 176.672 176.000 0.024 0.000 0.981 4 Q CA 1.536 57.350 55.803 0.020 0.000 0.856 4 Q CB -0.179 28.568 28.738 0.016 0.000 0.902 4 Q HN 0.614 nan 8.270 nan 0.000 0.425 5 E N 0.922 121.137 120.200 0.025 0.000 2.150 5 E HA -0.121 4.229 4.350 0.000 0.000 0.193 5 E C 1.713 178.333 176.600 0.033 0.000 0.985 5 E CA 0.897 57.314 56.400 0.028 0.000 0.814 5 E CB -0.137 29.579 29.700 0.028 0.000 0.752 5 E HN 0.336 nan 8.360 nan 0.000 0.466 6 L N 1.015 122.258 121.223 0.033 0.000 2.044 6 L HA -0.088 4.252 4.340 0.000 0.000 0.205 6 L C 2.117 179.014 176.870 0.045 0.000 1.075 6 L CA 1.946 56.808 54.840 0.037 0.000 0.747 6 L CB -0.608 41.469 42.059 0.031 0.000 0.903 6 L HN 0.125 nan 8.230 nan 0.000 0.435 7 E N -0.416 119.808 120.200 0.039 0.000 2.097 7 E HA -0.294 4.056 4.350 0.000 0.000 0.196 7 E C 2.327 178.957 176.600 0.049 0.000 1.000 7 E CA 1.900 58.325 56.400 0.041 0.000 0.804 7 E CB -0.351 29.366 29.700 0.029 0.000 0.740 7 E HN 0.596 nan 8.360 nan 0.000 0.454 8 L N 0.430 121.680 121.223 0.044 0.000 2.046 8 L HA -0.182 4.158 4.340 0.000 0.000 0.208 8 L C 2.384 179.291 176.870 0.062 0.000 1.077 8 L CA 1.664 56.533 54.840 0.048 0.000 0.747 8 L CB -0.210 41.872 42.059 0.038 0.000 0.896 8 L HN 0.098 nan 8.230 nan 0.000 0.432 9 S N 0.047 115.784 115.700 0.063 0.000 2.368 9 S HA -0.155 4.315 4.470 0.000 0.000 0.225 9 S C 1.848 176.517 174.600 0.115 0.000 1.030 9 S CA 1.542 59.788 58.200 0.077 0.000 0.999 9 S CB -0.398 62.840 63.200 0.063 0.000 0.844 9 S HN 0.394 nan 8.310 nan 0.000 0.459 10 L N 1.624 122.922 121.223 0.125 0.000 2.046 10 L HA -0.131 4.209 4.340 0.000 0.000 0.208 10 L C 2.249 179.227 176.870 0.179 0.000 1.077 10 L CA 0.933 55.888 54.840 0.192 0.000 0.747 10 L CB -0.759 41.410 42.059 0.184 0.000 0.896 10 L HN 0.235 nan 8.230 nan 0.000 0.432 11 N N -0.071 118.705 118.700 0.127 0.000 2.149 11 N HA -0.222 4.518 4.740 0.000 0.000 0.188 11 N C 1.806 177.417 175.510 0.168 0.000 1.019 11 N CA 1.453 54.589 53.050 0.144 0.000 0.857 11 N CB -0.245 38.300 38.487 0.096 0.000 0.997 11 N HN 0.219 nan 8.380 nan 0.000 0.426 12 M N 0.785 120.459 119.600 0.123 0.000 2.132 12 M HA 0.008 4.488 4.480 0.000 0.000 0.263 12 M C 1.856 178.219 176.300 0.105 0.000 1.065 12 M CA 1.096 56.453 55.300 0.096 0.000 1.122 12 M CB -0.281 32.364 32.600 0.076 0.000 1.365 12 M HN 0.163 nan 8.290 nan 0.000 0.411 13 A N -0.588 122.323 122.820 0.151 0.000 1.877 13 A HA -0.187 4.133 4.320 0.000 0.000 0.216 13 A C 2.087 179.718 177.584 0.079 0.000 1.186 13 A CA 1.787 53.923 52.037 0.165 0.000 0.620 13 A CB -1.287 17.873 19.000 0.267 0.000 0.822 13 A HN 0.613 nan 8.150 nan 0.000 0.443 14 F N 0.944 120.864 119.950 -0.050 0.000 2.102 14 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 14 F C 2.536 178.279 175.800 -0.096 0.000 1.105 14 F CA 1.230 59.158 58.000 -0.120 0.000 1.239 14 F CB -0.539 38.404 39.000 -0.095 0.000 0.991 14 F HN 0.238 nan 8.300 nan 0.000 0.474 15 A N 0.163 122.962 122.820 -0.035 0.000 1.933 15 A HA -0.188 4.132 4.320 0.000 0.000 0.218 15 A C 2.253 179.727 177.584 -0.184 0.000 1.175 15 A CA 1.764 53.715 52.037 -0.143 0.000 0.628 15 A CB -0.720 18.279 19.000 -0.002 0.000 0.814 15 A HN 0.414 nan 8.150 nan 0.000 0.444 16 R N -0.494 119.937 120.500 -0.115 0.000 2.075 16 R HA -0.018 4.322 4.340 0.000 0.000 0.232 16 R C 2.392 178.599 176.300 -0.155 0.000 1.126 16 R CA 1.398 57.427 56.100 -0.119 0.000 0.963 16 R CB -0.469 29.820 30.300 -0.018 0.000 0.858 16 R HN 0.498 nan 8.270 nan 0.000 0.435 17 A N 0.235 122.925 122.820 -0.217 0.000 1.902 17 A HA -0.181 4.139 4.320 0.000 0.000 0.217 17 A C 2.103 179.578 177.584 -0.182 0.000 1.181 17 A CA 1.533 53.440 52.037 -0.217 0.000 0.623 17 A CB -0.422 18.187 19.000 -0.651 0.000 0.818 17 A HN 0.247 nan 8.150 nan 0.000 0.443 18 R N -0.661 119.602 120.500 -0.394 0.000 2.075 18 R HA -0.145 4.195 4.340 0.000 0.000 0.232 18 R C 2.140 178.307 176.300 -0.223 0.000 1.126 18 R CA 1.556 57.419 56.100 -0.395 0.000 0.963 18 R CB -0.206 29.707 30.300 -0.646 0.000 0.858 18 R HN 0.528 nan 8.270 nan 0.000 0.435 19 E N -0.007 120.083 120.200 -0.184 0.000 2.070 19 E HA -0.211 4.139 4.350 0.000 0.000 0.197 19 E C 0.912 177.518 176.600 0.009 0.000 1.004 19 E CA 1.797 58.143 56.400 -0.091 0.000 0.805 19 E CB -0.116 29.521 29.700 -0.106 0.000 0.744 19 E HN 0.589 nan 8.360 nan 0.000 0.451 20 H N -0.427 118.537 119.070 -0.177 0.000 2.543 20 H HA 0.230 4.786 4.556 -0.000 0.000 0.269 20 H C 0.031 175.103 175.328 -0.425 0.000 1.005 20 H CA -0.087 55.773 56.048 -0.314 0.000 1.146 20 H CB 0.235 29.726 29.762 -0.452 0.000 1.353 20 H HN -0.007 nan 8.280 nan 0.000 0.595 21 R N 1.012 121.402 120.500 -0.182 0.000 3.641 21 R HA -0.162 4.178 4.340 0.000 0.000 0.286 21 R C -0.893 175.294 176.300 -0.188 0.000 1.153 21 R CA 0.265 56.256 56.100 -0.180 0.000 0.775 21 R CB -2.465 27.747 30.300 -0.147 0.000 1.215 21 R HN 0.549 nan 8.270 nan 0.000 0.474 22 H N 0.942 119.986 119.070 -0.043 0.000 2.815 22 H HA 0.039 4.595 4.556 0.000 0.000 0.350 22 H C 1.457 176.704 175.328 -0.135 0.000 1.080 22 H CA 0.204 56.236 56.048 -0.027 0.000 1.433 22 H CB 0.845 30.640 29.762 0.056 0.000 1.432 22 H HN 0.215 nan 8.280 nan 0.000 0.592 23 E N 2.085 122.270 120.200 -0.026 0.000 2.204 23 E HA -0.067 4.283 4.350 0.000 0.000 0.194 23 E C -0.466 175.683 176.600 -0.752 0.000 0.989 23 E CA 0.836 56.988 56.400 -0.413 0.000 0.824 23 E CB 0.348 29.757 29.700 -0.484 0.000 0.756 23 E HN 0.268 nan 8.360 nan 0.000 0.477 24 F N -0.471 119.512 119.950 0.055 0.000 2.576 24 F HA 0.363 4.890 4.527 0.000 0.000 0.313 24 F C -0.070 175.697 175.800 -0.055 0.000 1.078 24 F CA -0.924 57.084 58.000 0.013 0.000 0.921 24 F CB 1.608 40.635 39.000 0.046 0.000 1.232 24 F HN -0.215 nan 8.300 nan 0.000 0.459 25 M N 3.580 123.223 119.600 0.071 0.000 2.066 25 M HA 0.406 4.886 4.480 0.000 0.000 0.340 25 M C -0.482 175.878 176.300 0.101 0.000 1.053 25 M CA -0.249 54.944 55.300 -0.178 0.000 0.983 25 M CB 0.826 33.258 32.600 -0.280 0.000 1.520 25 M HN 0.839 nan 8.290 nan 0.000 0.428 26 T N 0.923 115.749 114.554 0.453 0.000 2.897 26 T HA 0.368 4.718 4.350 0.000 0.000 0.278 26 T C 0.986 175.974 174.700 0.479 0.000 0.981 26 T CA -0.966 61.390 62.100 0.427 0.000 0.973 26 T CB 1.241 70.318 68.868 0.348 0.000 1.092 26 T HN 0.470 nan 8.240 nan 0.000 0.543 27 V N 1.133 121.250 119.914 0.338 0.000 2.759 27 V HA -0.066 4.054 4.120 0.000 0.000 0.256 27 V C 2.541 178.721 176.094 0.144 0.000 1.080 27 V CA 1.751 64.180 62.300 0.216 0.000 1.101 27 V CB -1.185 30.683 31.823 0.076 0.000 0.698 27 V HN 0.820 nan 8.190 nan 0.000 0.477 28 E N -0.442 119.842 120.200 0.140 0.000 2.107 28 E HA -0.129 4.221 4.350 0.000 0.000 0.191 28 E C 2.072 178.709 176.600 0.062 0.000 0.982 28 E CA 1.094 57.528 56.400 0.057 0.000 0.809 28 E CB -0.398 29.353 29.700 0.084 0.000 0.756 28 E HN 0.731 nan 8.360 nan 0.000 0.459 29 H N -0.394 118.755 119.070 0.131 0.000 2.353 29 H HA -0.088 4.468 4.556 0.000 0.000 0.300 29 H C 1.870 177.282 175.328 0.140 0.000 1.090 29 H CA 1.340 57.458 56.048 0.116 0.000 1.327 29 H CB -0.074 29.759 29.762 0.119 0.000 1.383 29 H HN 0.069 nan 8.280 nan 0.000 0.508 30 L N 0.178 121.604 121.223 0.338 0.000 1.994 30 L HA -0.123 4.217 4.340 0.000 0.000 0.208 30 L C 2.117 179.044 176.870 0.095 0.000 1.071 30 L CA 1.345 56.331 54.840 0.242 0.000 0.745 30 L CB -0.737 41.419 42.059 0.163 0.000 0.892 30 L HN 0.269 nan 8.230 nan 0.000 0.431 31 L N -0.814 120.434 121.223 0.042 0.000 2.046 31 L HA -0.165 4.175 4.340 0.000 0.000 0.208 31 L C 2.334 179.201 176.870 -0.005 0.000 1.077 31 L CA 1.912 56.740 54.840 -0.020 0.000 0.747 31 L CB -0.990 41.028 42.059 -0.069 0.000 0.896 31 L HN 0.432 nan 8.230 nan 0.000 0.432 32 L N 0.040 121.275 121.223 0.021 0.000 2.042 32 L HA -0.130 4.210 4.340 0.000 0.000 0.210 32 L C 2.463 179.353 176.870 0.033 0.000 1.076 32 L CA 2.209 57.060 54.840 0.018 0.000 0.749 32 L CB -1.133 40.942 42.059 0.027 0.000 0.893 32 L HN 0.288 nan 8.230 nan 0.000 0.432 33 A N -0.815 122.046 122.820 0.068 0.000 1.969 33 A HA -0.100 4.220 4.320 0.000 0.000 0.218 33 A C 2.230 179.839 177.584 0.040 0.000 1.169 33 A CA 1.591 53.668 52.037 0.067 0.000 0.635 33 A CB -0.824 18.239 19.000 0.106 0.000 0.810 33 A HN 0.510 nan 8.150 nan 0.000 0.445 34 L N -0.232 121.007 121.223 0.026 0.000 2.275 34 L HA -0.128 4.212 4.340 0.000 0.000 0.215 34 L C 2.184 179.048 176.870 -0.010 0.000 1.119 34 L CA 0.448 55.292 54.840 0.006 0.000 0.790 34 L CB -0.486 41.566 42.059 -0.011 0.000 0.919 34 L HN 0.399 nan 8.230 nan 0.000 0.443 35 L N -0.366 120.846 121.223 -0.018 0.000 2.187 35 L HA -0.188 4.152 4.340 0.000 0.000 0.213 35 L C 2.098 178.955 176.870 -0.021 0.000 1.100 35 L CA 1.630 56.450 54.840 -0.033 0.000 0.765 35 L CB -0.541 41.495 42.059 -0.038 0.000 0.904 35 L HN 0.424 nan 8.230 nan 0.000 0.437 36 S N -2.360 113.337 115.700 -0.004 0.000 2.602 36 S HA 0.057 4.527 4.470 0.000 0.000 0.240 36 S C 0.480 175.086 174.600 0.010 0.000 0.992 36 S CA -0.635 57.566 58.200 0.002 0.000 0.971 36 S CB -0.362 62.843 63.200 0.008 0.000 0.855 36 S HN 0.348 nan 8.310 nan 0.000 0.481 37 N N 2.482 121.188 118.700 0.010 0.000 2.408 37 N HA 0.230 4.970 4.740 0.000 0.000 0.257 37 N C -2.137 173.383 175.510 0.016 0.000 1.064 37 N CA -1.617 51.444 53.050 0.018 0.000 0.952 37 N CB 1.602 40.101 38.487 0.021 0.000 1.093 37 N HN -0.079 nan 8.380 nan 0.000 0.490 38 P HA -0.223 nan 4.420 nan 0.000 0.215 38 P C 1.582 178.904 177.300 0.038 0.000 1.163 38 P CA 1.637 64.752 63.100 0.026 0.000 0.894 38 P CB 0.135 31.854 31.700 0.032 0.000 0.791 39 S N -0.818 114.912 115.700 0.050 0.000 2.382 39 S HA -0.173 4.297 4.470 0.000 0.000 0.228 39 S C 2.016 176.656 174.600 0.066 0.000 1.027 39 S CA 1.547 59.794 58.200 0.079 0.000 0.991 39 S CB -1.198 62.047 63.200 0.076 0.000 0.823 39 S HN 0.117 nan 8.310 nan 0.000 0.469 40 A N 1.851 124.689 122.820 0.029 0.000 1.930 40 A HA 0.118 4.438 4.320 0.000 0.000 0.215 40 A C 2.312 179.868 177.584 -0.047 0.000 1.176 40 A CA 1.165 53.202 52.037 0.001 0.000 0.632 40 A CB -0.752 18.245 19.000 -0.004 0.000 0.819 40 A HN 0.628 nan 8.150 nan 0.000 0.445 41 R N -0.212 120.264 120.500 -0.040 0.000 2.073 41 R HA -0.164 4.176 4.340 0.000 0.000 0.234 41 R C 1.814 178.045 176.300 -0.116 0.000 1.134 41 R CA 1.712 57.773 56.100 -0.066 0.000 0.952 41 R CB -0.234 30.044 30.300 -0.037 0.000 0.850 41 R HN 0.419 nan 8.270 nan 0.000 0.433 42 E N 0.536 120.680 120.200 -0.093 0.000 2.085 42 E HA -0.192 4.158 4.350 0.000 0.000 0.194 42 E C 1.884 178.141 176.600 -0.571 0.000 0.994 42 E CA 1.463 57.767 56.400 -0.161 0.000 0.801 42 E CB -0.414 29.327 29.700 0.068 0.000 0.743 42 E HN 0.489 nan 8.360 nan 0.000 0.453 43 A N 1.014 123.477 122.820 -0.595 0.000 1.933 43 A HA -0.126 4.194 4.320 0.000 0.000 0.218 43 A C 2.413 179.672 177.584 -0.542 0.000 1.175 43 A CA 1.130 52.601 52.037 -0.944 0.000 0.628 43 A CB -0.650 18.169 19.000 -0.302 0.000 0.814 43 A HN 0.189 nan 8.150 nan 0.000 0.444 44 L N -0.954 120.094 121.223 -0.293 0.000 2.109 44 L HA -0.165 4.175 4.340 0.000 0.000 0.207 44 L C 2.560 179.320 176.870 -0.183 0.000 1.086 44 L CA 1.454 56.183 54.840 -0.186 0.000 0.760 44 L CB -0.571 41.409 42.059 -0.133 0.000 0.910 44 L HN 0.453 nan 8.230 nan 0.000 0.437 45 E N 0.391 120.472 120.200 -0.198 0.000 2.077 45 E HA -0.205 4.145 4.350 0.000 0.000 0.193 45 E C 2.255 178.763 176.600 -0.153 0.000 0.989 45 E CA 1.127 57.441 56.400 -0.142 0.000 0.800 45 E CB -0.196 29.436 29.700 -0.112 0.000 0.746 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 A N 0.281 122.938 122.820 -0.272 0.000 2.125 46 A HA -0.159 4.161 4.320 0.000 0.000 0.219 46 A C 1.906 179.421 177.584 -0.116 0.000 1.156 46 A CA 0.859 52.774 52.037 -0.203 0.000 0.671 46 A CB -0.374 18.386 19.000 -0.401 0.000 0.794 46 A HN 0.349 nan 8.150 nan 0.000 0.459 47 C N -0.347 118.874 119.300 -0.131 0.000 2.780 47 C HA 0.380 4.840 4.460 0.000 0.000 0.287 47 C C 1.177 176.145 174.990 -0.037 0.000 1.288 47 C CA 0.174 59.156 59.018 -0.061 0.000 1.713 47 C CB -1.607 26.104 27.740 -0.050 0.000 1.955 47 C HN 0.593 nan 8.230 nan 0.000 0.613 48 S N 0.440 116.113 115.700 -0.045 0.000 3.631 48 S HA -0.134 4.336 4.470 0.000 0.000 0.366 48 S C 0.075 174.666 174.600 -0.016 0.000 0.993 48 S CA 0.183 58.368 58.200 -0.025 0.000 1.167 48 S CB -1.347 61.848 63.200 -0.007 0.000 0.909 48 S HN 0.533 nan 8.310 nan 0.000 0.478 49 V N 1.850 121.739 119.914 -0.041 0.000 2.546 49 V HA 0.235 4.355 4.120 0.000 0.000 0.284 49 V C 0.691 176.747 176.094 -0.064 0.000 1.050 49 V CA -0.588 61.682 62.300 -0.050 0.000 0.981 49 V CB 1.573 33.325 31.823 -0.118 0.000 0.990 49 V HN 0.473 nan 8.190 nan 0.000 0.474 50 D N 4.341 124.721 120.400 -0.034 0.000 2.383 50 D HA 0.106 4.746 4.640 0.000 0.000 0.245 50 D C 1.038 177.271 176.300 -0.111 0.000 1.263 50 D CA 0.171 54.153 54.000 -0.030 0.000 0.936 50 D CB 0.621 41.452 40.800 0.051 0.000 1.053 50 D HN 0.476 nan 8.370 nan 0.000 0.507 51 L N 3.018 124.182 121.223 -0.099 0.000 2.201 51 L HA -0.138 4.202 4.340 0.000 0.000 0.212 51 L C 2.250 179.073 176.870 -0.079 0.000 1.105 51 L CA 0.333 55.106 54.840 -0.111 0.000 0.775 51 L CB -0.117 41.894 42.059 -0.081 0.000 0.913 51 L HN 0.312 nan 8.230 nan 0.000 0.440 52 V N 0.137 120.024 119.914 -0.044 0.000 2.323 52 V HA -0.232 3.888 4.120 0.000 0.000 0.244 52 V C 2.769 178.856 176.094 -0.011 0.000 1.041 52 V CA 1.795 64.083 62.300 -0.020 0.000 1.025 52 V CB -0.758 31.062 31.823 -0.005 0.000 0.656 52 V HN 0.462 nan 8.190 nan 0.000 0.451 53 A N -0.243 122.580 122.820 0.004 0.000 1.933 53 A HA -0.185 4.135 4.320 0.000 0.000 0.218 53 A C 2.152 179.755 177.584 0.033 0.000 1.175 53 A CA 2.020 54.087 52.037 0.049 0.000 0.628 53 A CB -0.558 18.516 19.000 0.124 0.000 0.814 53 A HN 0.438 nan 8.150 nan 0.000 0.444 54 L N 0.010 121.173 121.223 -0.100 0.000 2.056 54 L HA -0.106 4.234 4.340 0.000 0.000 0.207 54 L C 2.445 179.275 176.870 -0.067 0.000 1.078 54 L CA 1.842 56.582 54.840 -0.167 0.000 0.749 54 L CB -0.621 41.191 42.059 -0.413 0.000 0.901 54 L HN 0.361 nan 8.230 nan 0.000 0.433 55 R N -0.866 119.600 120.500 -0.056 0.000 2.091 55 R HA -0.213 4.127 4.340 0.000 0.000 0.238 55 R C 2.254 178.559 176.300 0.008 0.000 1.136 55 R CA 1.998 58.085 56.100 -0.021 0.000 0.959 55 R CB -0.534 29.759 30.300 -0.013 0.000 0.856 55 R HN 0.553 nan 8.270 nan 0.000 0.437 56 Q N 0.540 120.351 119.800 0.018 0.000 2.050 56 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 56 Q C 1.978 178.013 176.000 0.057 0.000 0.980 56 Q CA 1.643 57.469 55.803 0.038 0.000 0.840 56 Q CB 0.009 28.771 28.738 0.040 0.000 0.898 56 Q HN 0.453 nan 8.270 nan 0.000 0.424 57 E N 0.490 120.730 120.200 0.066 0.000 2.110 57 E HA -0.172 4.178 4.350 0.000 0.000 0.193 57 E C 1.985 178.645 176.600 0.101 0.000 0.988 57 E CA 0.842 57.298 56.400 0.092 0.000 0.804 57 E CB -0.054 29.710 29.700 0.107 0.000 0.745 57 E HN 0.280 nan 8.360 nan 0.000 0.458 58 L N 0.750 122.009 121.223 0.060 0.000 2.027 58 L HA -0.179 4.161 4.340 0.000 0.000 0.206 58 L C 2.399 179.319 176.870 0.082 0.000 1.074 58 L CA 1.272 56.150 54.840 0.062 0.000 0.745 58 L CB -0.267 41.795 42.059 0.006 0.000 0.898 58 L HN 0.084 nan 8.230 nan 0.000 0.433 59 E N -0.014 120.218 120.200 0.054 0.000 2.085 59 E HA -0.261 4.089 4.350 0.000 0.000 0.194 59 E C 2.262 178.901 176.600 0.065 0.000 0.994 59 E CA 1.328 57.757 56.400 0.049 0.000 0.801 59 E CB -0.164 29.567 29.700 0.052 0.000 0.743 59 E HN 0.500 nan 8.360 nan 0.000 0.453 60 A N 0.644 123.514 122.820 0.084 0.000 1.877 60 A HA -0.199 4.121 4.320 0.000 0.000 0.216 60 A C 2.013 179.647 177.584 0.083 0.000 1.186 60 A CA 1.278 53.363 52.037 0.080 0.000 0.620 60 A CB -0.819 18.234 19.000 0.089 0.000 0.822 60 A HN 0.386 nan 8.150 nan 0.000 0.443 61 F N 0.591 120.537 119.950 -0.007 0.000 2.134 61 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 61 F C 1.950 177.718 175.800 -0.053 0.000 1.097 61 F CA 1.732 59.721 58.000 -0.019 0.000 1.264 61 F CB -0.207 38.786 39.000 -0.011 0.000 1.001 61 F HN 0.188 nan 8.300 nan 0.000 0.479 62 I N 0.164 120.723 120.570 -0.019 0.000 2.142 62 I HA -0.261 3.909 4.170 0.000 0.000 0.240 62 I C 2.298 178.282 176.117 -0.221 0.000 1.078 62 I CA 1.320 62.489 61.300 -0.218 0.000 1.343 62 I CB -0.496 37.331 38.000 -0.289 0.000 1.046 62 I HN 0.091 nan 8.210 nan 0.000 0.405 63 E N 0.624 120.785 120.200 -0.066 0.000 2.106 63 E HA -0.254 4.096 4.350 0.000 0.000 0.192 63 E C 2.023 178.604 176.600 -0.033 0.000 0.984 63 E CA 1.204 57.625 56.400 0.035 0.000 0.806 63 E CB -0.389 29.357 29.700 0.076 0.000 0.750 63 E HN 0.688 nan 8.360 nan 0.000 0.458 64 Q N 0.376 120.109 119.800 -0.112 0.000 2.425 64 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 64 Q C 1.140 177.016 176.000 -0.206 0.000 0.933 64 Q CA 1.414 57.142 55.803 -0.124 0.000 0.939 64 Q CB 0.153 28.838 28.738 -0.088 0.000 1.044 64 Q HN 0.197 nan 8.270 nan 0.000 0.513 65 T N -3.662 110.675 114.554 -0.362 0.000 3.043 65 T HA 0.202 4.552 4.350 0.000 0.000 0.272 65 T C 0.199 174.756 174.700 -0.238 0.000 0.990 65 T CA -0.197 61.670 62.100 -0.389 0.000 0.897 65 T CB 0.517 68.908 68.868 -0.794 0.000 1.111 65 T HN 0.036 nan 8.240 nan 0.000 0.529 66 T N 4.847 119.300 114.554 -0.168 0.000 2.733 66 T HA 0.508 4.858 4.350 0.000 0.000 0.294 66 T C -2.726 172.064 174.700 0.150 0.000 0.956 66 T CA -1.148 60.937 62.100 -0.024 0.000 0.987 66 T CB 1.196 69.949 68.868 -0.192 0.000 0.920 66 T HN 0.124 nan 8.240 nan 0.000 0.470 67 P HA 0.181 nan 4.420 nan 0.000 0.267 67 P C -0.763 176.656 177.300 0.199 0.000 1.200 67 P CA -0.405 62.795 63.100 0.167 0.000 0.772 67 P CB 0.478 32.285 31.700 0.178 0.000 0.855 68 V N 4.222 124.199 119.914 0.106 0.000 2.435 68 V HA 0.211 4.331 4.120 0.000 0.000 0.290 68 V C 0.563 176.644 176.094 -0.022 0.000 1.030 68 V CA -0.733 61.581 62.300 0.024 0.000 0.881 68 V CB 1.108 32.906 31.823 -0.042 0.000 0.983 68 V HN 0.407 nan 8.190 nan 0.000 0.445 69 L N 6.373 127.560 121.223 -0.059 0.000 2.506 69 L HA 0.173 4.513 4.340 0.000 0.000 0.281 69 L C -2.026 174.810 176.870 -0.056 0.000 1.228 69 L CA -1.163 53.636 54.840 -0.068 0.000 0.850 69 L CB 0.136 42.140 42.059 -0.091 0.000 1.110 69 L HN 0.456 nan 8.230 nan 0.000 0.496 70 P HA 0.037 nan 4.420 nan 0.000 0.271 70 P C 0.183 177.458 177.300 -0.041 0.000 1.220 70 P CA -0.105 62.973 63.100 -0.037 0.000 0.768 70 P CB 1.068 32.751 31.700 -0.028 0.000 0.848 71 A N 3.189 125.985 122.820 -0.040 0.000 1.940 71 A HA -0.270 4.050 4.320 0.000 0.000 0.221 71 A C 2.090 179.653 177.584 -0.035 0.000 1.190 71 A CA 2.612 54.625 52.037 -0.040 0.000 0.647 71 A CB -1.678 17.300 19.000 -0.036 0.000 0.821 71 A HN 0.589 nan 8.150 nan 0.000 0.457 72 S N 0.245 115.927 115.700 -0.030 0.000 2.398 72 S HA -0.138 4.332 4.470 0.000 0.000 0.220 72 S C 0.706 175.289 174.600 -0.028 0.000 1.038 72 S CA 0.805 58.989 58.200 -0.026 0.000 1.080 72 S CB -0.686 62.501 63.200 -0.022 0.000 1.039 72 S HN 0.621 nan 8.310 nan 0.000 0.419 73 E N 2.553 122.734 120.200 -0.031 0.000 3.306 73 E HA -0.137 4.213 4.350 0.000 0.000 0.230 73 E C 0.937 177.515 176.600 -0.038 0.000 0.992 73 E CA 0.414 56.793 56.400 -0.035 0.000 0.938 73 E CB -0.344 29.330 29.700 -0.043 0.000 0.904 73 E HN 0.843 nan 8.360 nan 0.000 0.568 74 E N 1.740 121.921 120.200 -0.031 0.000 2.465 74 E HA -0.015 4.335 4.350 0.000 0.000 0.209 74 E C 1.326 177.909 176.600 -0.027 0.000 0.951 74 E CA -0.101 56.281 56.400 -0.030 0.000 0.997 74 E CB 0.112 29.798 29.700 -0.024 0.000 1.025 74 E HN 0.203 nan 8.360 nan 0.000 0.500 75 E N 1.680 121.865 120.200 -0.025 0.000 2.122 75 E HA 0.034 4.384 4.350 0.000 0.000 0.190 75 E C 0.607 177.191 176.600 -0.027 0.000 0.977 75 E CA 0.396 56.783 56.400 -0.021 0.000 0.820 75 E CB 0.250 29.939 29.700 -0.017 0.000 0.770 75 E HN -0.069 nan 8.360 nan 0.000 0.462 76 R N 1.553 122.030 120.500 -0.038 0.000 2.389 76 R HA 0.122 4.462 4.340 0.000 0.000 0.295 76 R C -0.778 175.484 176.300 -0.064 0.000 1.075 76 R CA -0.005 56.064 56.100 -0.052 0.000 1.005 76 R CB 0.609 30.870 30.300 -0.066 0.000 0.987 76 R HN 0.172 nan 8.270 nan 0.000 0.452 77 D N 0.439 120.804 120.400 -0.058 0.000 2.299 77 D HA 0.170 4.810 4.640 0.000 0.000 0.243 77 D C -0.700 175.546 176.300 -0.090 0.000 0.982 77 D CA -0.287 53.681 54.000 -0.053 0.000 0.924 77 D CB 1.326 42.133 40.800 0.012 0.000 1.238 77 D HN 0.235 nan 8.370 nan 0.000 0.484 78 T N 1.894 116.382 114.554 -0.109 0.000 2.871 78 T HA 0.181 4.531 4.350 0.000 0.000 0.296 78 T C -0.035 174.653 174.700 -0.020 0.000 0.998 78 T CA 0.391 62.403 62.100 -0.148 0.000 1.162 78 T CB 0.258 68.972 68.868 -0.257 0.000 0.947 78 T HN 0.382 nan 8.240 nan 0.000 0.536 79 Q N 4.826 124.565 119.800 -0.101 0.000 2.377 79 Q HA 0.534 4.874 4.340 0.000 0.000 0.271 79 Q C -2.884 173.175 176.000 0.098 0.000 1.077 79 Q CA -2.382 53.427 55.803 0.010 0.000 0.820 79 Q CB 2.032 30.764 28.738 -0.011 0.000 1.347 79 Q HN 0.230 nan 8.270 nan 0.000 0.444 80 P HA 0.035 nan 4.420 nan 0.000 0.271 80 P C -0.454 176.937 177.300 0.152 0.000 1.216 80 P CA -0.031 63.015 63.100 -0.090 0.000 0.776 80 P CB 0.909 32.454 31.700 -0.259 0.000 0.881 81 T N 0.354 115.019 114.554 0.184 0.000 2.813 81 T HA 0.064 4.414 4.350 0.000 0.000 0.297 81 T C 1.314 176.107 174.700 0.154 0.000 1.036 81 T CA -0.661 61.519 62.100 0.133 0.000 1.044 81 T CB 0.282 69.188 68.868 0.063 0.000 0.993 81 T HN 0.131 nan 8.240 nan 0.000 0.535 82 L N 1.287 122.557 121.223 0.080 0.000 2.046 82 L HA -0.009 4.331 4.340 0.000 0.000 0.208 82 L C 2.860 179.791 176.870 0.101 0.000 1.077 82 L CA 2.010 56.901 54.840 0.084 0.000 0.747 82 L CB -1.446 40.635 42.059 0.038 0.000 0.896 82 L HN 0.944 nan 8.230 nan 0.000 0.432 83 S N -1.393 114.358 115.700 0.085 0.000 2.370 83 S HA -0.267 4.203 4.470 0.000 0.000 0.226 83 S C 2.045 176.717 174.600 0.120 0.000 1.033 83 S CA 1.578 59.825 58.200 0.078 0.000 1.011 83 S CB -0.597 62.636 63.200 0.056 0.000 0.852 83 S HN 0.518 nan 8.310 nan 0.000 0.457 84 F N 1.972 121.945 119.950 0.039 0.000 2.134 84 F HA -0.074 4.453 4.527 0.000 0.000 0.299 84 F C 2.358 178.185 175.800 0.045 0.000 1.097 84 F CA 1.899 59.931 58.000 0.053 0.000 1.264 84 F CB -0.639 38.410 39.000 0.083 0.000 1.001 84 F HN 0.280 nan 8.300 nan 0.000 0.479 85 Q N -0.143 119.878 119.800 0.368 0.000 2.084 85 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 85 Q C 2.364 178.415 176.000 0.086 0.000 0.978 85 Q CA 1.674 57.619 55.803 0.237 0.000 0.844 85 Q CB -0.255 28.595 28.738 0.188 0.000 0.898 85 Q HN 0.423 nan 8.270 nan 0.000 0.426 86 R N -0.128 120.407 120.500 0.058 0.000 2.081 86 R HA -0.104 4.236 4.340 0.000 0.000 0.235 86 R C 2.326 178.618 176.300 -0.012 0.000 1.131 86 R CA 1.201 57.312 56.100 0.018 0.000 0.960 86 R CB -0.344 29.963 30.300 0.012 0.000 0.856 86 R HN 0.116 nan 8.270 nan 0.000 0.436 87 V N 1.632 121.512 119.914 -0.056 0.000 2.287 87 V HA -0.254 3.866 4.120 0.000 0.000 0.248 87 V C 2.384 178.416 176.094 -0.103 0.000 1.053 87 V CA 1.622 63.863 62.300 -0.098 0.000 1.027 87 V CB -0.417 31.297 31.823 -0.182 0.000 0.646 87 V HN 0.335 nan 8.190 nan 0.000 0.447 88 L N -0.221 120.909 121.223 -0.156 0.000 2.017 88 L HA -0.255 4.085 4.340 0.000 0.000 0.208 88 L C 2.741 179.612 176.870 0.003 0.000 1.073 88 L CA 2.356 57.136 54.840 -0.099 0.000 0.745 88 L CB -0.481 41.528 42.059 -0.085 0.000 0.894 88 L HN 0.511 nan 8.230 nan 0.000 0.432 89 Q N 0.101 119.916 119.800 0.026 0.000 2.124 89 Q HA -0.286 4.054 4.340 0.000 0.000 0.202 89 Q C 2.211 178.272 176.000 0.102 0.000 0.977 89 Q CA 1.735 57.577 55.803 0.064 0.000 0.850 89 Q CB -0.101 28.666 28.738 0.049 0.000 0.901 89 Q HN 0.328 nan 8.270 nan 0.000 0.429 90 R N -0.301 120.243 120.500 0.073 0.000 2.092 90 R HA -0.054 4.286 4.340 0.000 0.000 0.231 90 R C 2.113 178.524 176.300 0.186 0.000 1.119 90 R CA 1.249 57.421 56.100 0.121 0.000 0.970 90 R CB -0.317 30.019 30.300 0.061 0.000 0.864 90 R HN 0.366 nan 8.270 nan 0.000 0.440 91 A N 0.016 122.906 122.820 0.116 0.000 1.929 91 A HA -0.048 4.272 4.320 0.000 0.000 0.216 91 A C 2.192 179.863 177.584 0.145 0.000 1.176 91 A CA 1.290 53.406 52.037 0.131 0.000 0.628 91 A CB -0.418 18.620 19.000 0.063 0.000 0.816 91 A HN 0.202 nan 8.150 nan 0.000 0.444 92 V N -1.123 118.860 119.914 0.115 0.000 2.295 92 V HA -0.244 3.876 4.120 0.000 0.000 0.246 92 V C 2.271 178.425 176.094 0.100 0.000 1.049 92 V CA 2.182 64.534 62.300 0.087 0.000 1.024 92 V CB -0.937 30.937 31.823 0.083 0.000 0.648 92 V HN 0.639 nan 8.190 nan 0.000 0.447 93 F N 1.039 121.005 119.950 0.027 0.000 2.095 93 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 93 F C 2.527 178.334 175.800 0.012 0.000 1.104 93 F CA 2.432 60.445 58.000 0.021 0.000 1.232 93 F CB -0.547 38.473 39.000 0.034 0.000 0.987 93 F HN 0.386 nan 8.300 nan 0.000 0.475 94 H N -0.402 118.714 119.070 0.076 0.000 2.387 94 H HA -0.116 4.440 4.556 0.000 0.000 0.299 94 H C 1.965 177.220 175.328 -0.122 0.000 1.090 94 H CA 2.272 58.297 56.048 -0.038 0.000 1.332 94 H CB -0.603 29.201 29.762 0.070 0.000 1.386 94 H HN 0.174 nan 8.280 nan 0.000 0.516 95 V N 1.141 120.847 119.914 -0.347 0.000 2.379 95 V HA -0.246 3.874 4.120 0.000 0.000 0.245 95 V C 2.630 178.538 176.094 -0.310 0.000 1.044 95 V CA 2.046 64.146 62.300 -0.334 0.000 1.036 95 V CB -0.642 31.121 31.823 -0.101 0.000 0.664 95 V HN 0.631 nan 8.190 nan 0.000 0.453 96 Q N 0.817 120.452 119.800 -0.274 0.000 2.050 96 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 96 Q C 2.362 178.165 176.000 -0.328 0.000 0.980 96 Q CA 2.567 58.221 55.803 -0.249 0.000 0.840 96 Q CB -0.404 28.207 28.738 -0.212 0.000 0.898 96 Q HN 0.645 nan 8.270 nan 0.000 0.424 97 S N 0.122 115.516 115.700 -0.509 0.000 2.507 97 S HA -0.075 4.395 4.470 0.000 0.000 0.235 97 S C 1.719 176.121 174.600 -0.330 0.000 0.988 97 S CA 1.147 59.063 58.200 -0.473 0.000 0.944 97 S CB -0.314 62.468 63.200 -0.698 0.000 0.762 97 S HN 0.525 nan 8.310 nan 0.000 0.526 98 S N -0.653 114.828 115.700 -0.365 0.000 2.597 98 S HA 0.481 4.951 4.470 0.000 0.000 0.224 98 S C 1.470 175.964 174.600 -0.178 0.000 0.955 98 S CA 0.410 58.450 58.200 -0.267 0.000 0.933 98 S CB -0.452 62.540 63.200 -0.348 0.000 0.788 98 S HN 1.398 nan 8.310 nan 0.000 0.488 99 G N 1.648 110.346 108.800 -0.169 0.000 2.189 99 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 99 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 99 G C 0.218 175.058 174.900 -0.100 0.000 0.975 99 G CA 0.215 45.246 45.100 -0.116 0.000 0.644 99 G HN 0.581 nan 8.290 nan 0.000 0.537 100 R N -0.493 119.936 120.500 -0.119 0.000 2.607 100 R HA 0.501 4.841 4.340 0.000 0.000 0.261 100 R C 0.587 176.839 176.300 -0.080 0.000 1.051 100 R CA -0.641 55.406 56.100 -0.087 0.000 1.110 100 R CB 0.354 30.603 30.300 -0.085 0.000 1.158 100 R HN 0.129 nan 8.270 nan 0.000 0.543 101 N N 0.211 118.878 118.700 -0.054 0.000 2.257 101 N HA 0.006 4.747 4.740 0.000 0.000 0.200 101 N C -0.574 174.919 175.510 -0.029 0.000 1.163 101 N CA 0.254 53.278 53.050 -0.042 0.000 0.891 101 N CB 1.112 39.581 38.487 -0.032 0.000 1.067 101 N HN 0.524 nan 8.380 nan 0.000 0.497 102 E N 1.472 121.658 120.200 -0.023 0.000 2.113 102 E HA 0.305 4.655 4.350 0.000 0.000 0.273 102 E C -0.867 175.734 176.600 0.002 0.000 0.924 102 E CA -0.365 56.031 56.400 -0.008 0.000 0.764 102 E CB 1.637 31.335 29.700 -0.003 0.000 1.104 102 E HN -0.208 nan 8.360 nan 0.000 0.406 103 V N 4.041 123.961 119.914 0.010 0.000 2.498 103 V HA 0.236 4.356 4.120 0.000 0.000 0.279 103 V C 0.663 176.775 176.094 0.030 0.000 1.048 103 V CA -0.335 61.981 62.300 0.026 0.000 0.967 103 V CB 1.088 32.928 31.823 0.028 0.000 0.988 103 V HN 0.808 nan 8.190 nan 0.000 0.473 104 T N 1.360 115.938 114.554 0.041 0.000 2.949 104 T HA 0.542 4.893 4.350 0.000 0.000 0.287 104 T C 1.312 176.035 174.700 0.039 0.000 1.034 104 T CA 0.023 62.147 62.100 0.040 0.000 1.018 104 T CB 1.714 70.611 68.868 0.048 0.000 1.135 104 T HN 0.684 nan 8.240 nan 0.000 0.532 105 G N -0.039 108.783 108.800 0.037 0.000 2.422 105 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 105 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 105 G C 1.679 176.599 174.900 0.033 0.000 1.146 105 G CA 0.766 45.882 45.100 0.027 0.000 0.769 105 G HN 1.097 nan 8.290 nan 0.000 0.547 106 A N 1.339 124.192 122.820 0.055 0.000 1.933 106 A HA -0.083 4.237 4.320 0.000 0.000 0.218 106 A C 2.165 179.789 177.584 0.065 0.000 1.175 106 A CA 1.843 53.925 52.037 0.073 0.000 0.628 106 A CB -0.573 18.499 19.000 0.120 0.000 0.814 106 A HN 0.490 nan 8.150 nan 0.000 0.444 107 N N -0.203 118.534 118.700 0.062 0.000 2.120 107 N HA -0.112 4.628 4.740 0.000 0.000 0.188 107 N C 1.474 177.010 175.510 0.043 0.000 1.024 107 N CA 1.468 54.555 53.050 0.062 0.000 0.852 107 N CB -0.256 38.295 38.487 0.107 0.000 1.003 107 N HN 0.253 nan 8.380 nan 0.000 0.424 108 V N 1.086 121.015 119.914 0.025 0.000 2.407 108 V HA -0.161 3.959 4.120 0.000 0.000 0.248 108 V C 2.154 178.238 176.094 -0.017 0.000 1.055 108 V CA 1.074 63.366 62.300 -0.014 0.000 1.049 108 V CB -0.542 31.254 31.823 -0.046 0.000 0.662 108 V HN 0.298 nan 8.190 nan 0.000 0.455 109 L N 0.144 121.371 121.223 0.007 0.000 2.042 109 L HA -0.122 4.218 4.340 0.000 0.000 0.210 109 L C 2.363 179.301 176.870 0.114 0.000 1.076 109 L CA 1.856 56.703 54.840 0.013 0.000 0.749 109 L CB -0.591 41.493 42.059 0.042 0.000 0.893 109 L HN 0.128 nan 8.230 nan 0.000 0.432 110 V N 0.160 120.165 119.914 0.151 0.000 2.332 110 V HA -0.305 3.815 4.120 0.000 0.000 0.248 110 V C 2.791 179.012 176.094 0.211 0.000 1.055 110 V CA 1.696 64.127 62.300 0.219 0.000 1.038 110 V CB -1.352 30.492 31.823 0.034 0.000 0.651 110 V HN 0.628 nan 8.190 nan 0.000 0.450 111 A N -0.491 122.380 122.820 0.085 0.000 2.015 111 A HA -0.125 4.195 4.320 0.000 0.000 0.219 111 A C 2.148 179.746 177.584 0.023 0.000 1.163 111 A CA 1.454 53.522 52.037 0.052 0.000 0.646 111 A CB -0.557 18.453 19.000 0.017 0.000 0.806 111 A HN 0.535 nan 8.150 nan 0.000 0.448 112 I N -1.552 118.994 120.570 -0.039 0.000 2.361 112 I HA -0.260 3.910 4.170 0.000 0.000 0.251 112 I C 1.904 177.927 176.117 -0.156 0.000 1.133 112 I CA 1.197 62.406 61.300 -0.151 0.000 1.413 112 I CB -0.370 37.463 38.000 -0.279 0.000 1.073 112 I HN 0.327 nan 8.210 nan 0.000 0.424 113 F N 0.635 120.567 119.950 -0.030 0.000 2.307 113 F HA -0.199 4.328 4.527 0.000 0.000 0.301 113 F C 2.538 178.328 175.800 -0.017 0.000 1.076 113 F CA 1.119 59.106 58.000 -0.023 0.000 1.383 113 F CB -0.585 38.400 39.000 -0.024 0.000 1.055 113 F HN -0.033 nan 8.300 nan 0.000 0.526 114 S N -1.301 114.477 115.700 0.130 0.000 2.562 114 S HA -0.024 4.446 4.470 0.000 0.000 0.221 114 S C 0.687 175.308 174.600 0.035 0.000 0.975 114 S CA 0.370 58.614 58.200 0.074 0.000 0.918 114 S CB -0.197 63.034 63.200 0.052 0.000 0.772 114 S HN 0.154 nan 8.310 nan 0.000 0.531 115 E N 1.771 121.977 120.200 0.011 0.000 2.069 115 E HA 0.188 4.538 4.350 0.000 0.000 0.254 115 E C 0.387 176.986 176.600 -0.001 0.000 1.088 115 E CA -0.075 56.322 56.400 -0.004 0.000 1.017 115 E CB 0.340 30.026 29.700 -0.024 0.000 1.226 115 E HN 0.462 nan 8.360 nan 0.000 0.458 116 Q N 0.510 120.319 119.800 0.016 0.000 2.297 116 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 116 Q C 0.762 176.769 176.000 0.012 0.000 0.981 116 Q CA 1.058 56.876 55.803 0.025 0.000 0.876 116 Q CB 0.261 29.020 28.738 0.034 0.000 0.921 116 Q HN 0.371 nan 8.270 nan 0.000 0.446 117 E N 0.300 120.499 120.200 -0.002 0.000 2.437 117 E HA 0.047 4.397 4.350 0.000 0.000 0.195 117 E C -0.508 176.077 176.600 -0.025 0.000 1.029 117 E CA -0.218 56.174 56.400 -0.014 0.000 0.948 117 E CB 0.614 30.307 29.700 -0.013 0.000 1.082 117 E HN 0.184 nan 8.360 nan 0.000 0.456 118 S N -0.250 115.433 115.700 -0.030 0.000 2.585 118 S HA 0.110 4.580 4.470 0.000 0.000 0.277 118 S C 0.910 175.447 174.600 -0.104 0.000 1.241 118 S CA -0.692 57.477 58.200 -0.053 0.000 1.041 118 S CB 2.197 65.367 63.200 -0.051 0.000 0.987 118 S HN 0.006 nan 8.310 nan 0.000 0.512 119 Q N 2.251 121.912 119.800 -0.232 0.000 2.167 119 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 119 Q C 2.027 177.890 176.000 -0.229 0.000 0.970 119 Q CA 1.911 57.466 55.803 -0.413 0.000 0.855 119 Q CB -0.873 27.048 28.738 -1.361 0.000 0.911 119 Q HN 0.954 nan 8.270 nan 0.000 0.438 120 A N 0.416 123.112 122.820 -0.205 0.000 1.877 120 A HA -0.088 4.232 4.320 0.000 0.000 0.216 120 A C 2.317 179.783 177.584 -0.197 0.000 1.186 120 A CA 1.941 53.872 52.037 -0.177 0.000 0.620 120 A CB -1.289 17.621 19.000 -0.150 0.000 0.822 120 A HN 0.538 nan 8.150 nan 0.000 0.443 121 A N -1.455 121.256 122.820 -0.181 0.000 1.902 121 A HA -0.097 4.223 4.320 0.000 0.000 0.217 121 A C 2.142 179.673 177.584 -0.088 0.000 1.181 121 A CA 1.739 53.647 52.037 -0.214 0.000 0.623 121 A CB -0.868 18.065 19.000 -0.113 0.000 0.818 121 A HN 0.807 nan 8.150 nan 0.000 0.443 122 Y N 0.184 120.403 120.300 -0.135 0.000 2.097 122 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 122 Y C 1.912 177.767 175.900 -0.074 0.000 1.152 122 Y CA 1.830 59.873 58.100 -0.095 0.000 1.136 122 Y CB -0.486 37.898 38.460 -0.127 0.000 0.975 122 Y HN 0.183 nan 8.280 nan 0.000 0.498 123 L N 0.173 121.211 121.223 -0.309 0.000 2.042 123 L HA -0.223 4.117 4.340 0.000 0.000 0.210 123 L C 2.477 179.275 176.870 -0.120 0.000 1.076 123 L CA 1.580 56.249 54.840 -0.284 0.000 0.749 123 L CB -1.391 40.610 42.059 -0.097 0.000 0.893 123 L HN 0.379 nan 8.230 nan 0.000 0.432 124 L N -1.254 119.889 121.223 -0.134 0.000 2.017 124 L HA -0.233 4.107 4.340 0.000 0.000 0.208 124 L C 2.678 179.566 176.870 0.030 0.000 1.073 124 L CA 1.227 56.033 54.840 -0.057 0.000 0.745 124 L CB -0.389 41.532 42.059 -0.230 0.000 0.894 124 L HN 0.188 nan 8.230 nan 0.000 0.432 125 R N -0.195 120.295 120.500 -0.016 0.000 2.120 125 R HA -0.183 4.157 4.340 0.000 0.000 0.234 125 R C 2.281 178.509 176.300 -0.120 0.000 1.123 125 R CA 1.114 57.213 56.100 -0.001 0.000 0.975 125 R CB -0.209 30.104 30.300 0.022 0.000 0.866 125 R HN 0.258 nan 8.270 nan 0.000 0.446 126 K N 0.091 120.313 120.400 -0.297 0.000 2.148 126 K HA -0.131 4.189 4.320 0.000 0.000 0.204 126 K C 1.017 177.412 176.600 -0.343 0.000 1.050 126 K CA 1.163 57.217 56.287 -0.389 0.000 0.942 126 K CB 0.126 32.244 32.500 -0.636 0.000 0.724 126 K HN 0.337 nan 8.250 nan 0.000 0.446 127 H N 0.790 119.777 119.070 -0.138 0.000 2.555 127 H HA 0.072 4.628 4.556 0.000 0.000 0.283 127 H C -0.411 174.887 175.328 -0.050 0.000 1.037 127 H CA 0.522 56.520 56.048 -0.083 0.000 1.169 127 H CB 0.274 29.990 29.762 -0.076 0.000 1.375 127 H HN 0.335 nan 8.280 nan 0.000 0.582 128 E N -0.226 119.980 120.200 0.012 0.000 2.637 128 E HA -0.142 4.208 4.350 0.000 0.000 0.265 128 E C -0.695 175.932 176.600 0.044 0.000 1.073 128 E CA 0.129 56.538 56.400 0.016 0.000 0.778 128 E CB -1.448 28.251 29.700 -0.001 0.000 1.362 128 E HN 0.073 nan 8.360 nan 0.000 0.413 129 V N 1.342 121.311 119.914 0.093 0.000 2.435 129 V HA 0.417 4.537 4.120 0.000 0.000 0.290 129 V C 0.593 176.770 176.094 0.137 0.000 1.030 129 V CA 0.030 62.401 62.300 0.118 0.000 0.881 129 V CB 1.745 33.686 31.823 0.196 0.000 0.983 129 V HN 0.326 nan 8.190 nan 0.000 0.445 130 S N 4.606 120.262 115.700 -0.074 0.000 2.664 130 S HA 0.518 4.988 4.470 0.000 0.000 0.304 130 S C 0.899 174.936 174.600 -0.939 0.000 1.099 130 S CA -0.727 57.269 58.200 -0.341 0.000 1.003 130 S CB 1.966 65.040 63.200 -0.211 0.000 1.092 130 S HN 0.687 nan 8.310 nan 0.000 0.525 131 R N -0.069 119.526 120.500 -1.508 0.000 2.091 131 R HA -0.052 4.288 4.340 0.000 0.000 0.238 131 R C 2.007 177.995 176.300 -0.519 0.000 1.136 131 R CA 1.404 56.705 56.100 -1.331 0.000 0.959 131 R CB -0.570 29.269 30.300 -0.769 0.000 0.856 131 R HN 0.811 nan 8.270 nan 0.000 0.437 132 L N 1.108 122.123 121.223 -0.347 0.000 2.013 132 L HA -0.252 4.088 4.340 0.000 0.000 0.212 132 L C 1.502 178.301 176.870 -0.118 0.000 1.073 132 L CA 2.000 56.736 54.840 -0.173 0.000 0.753 132 L CB -0.619 41.368 42.059 -0.120 0.000 0.890 132 L HN 0.357 nan 8.230 nan 0.000 0.432 133 D N -0.600 119.724 120.400 -0.128 0.000 2.123 133 D HA -0.180 4.460 4.640 0.000 0.000 0.196 133 D C 2.184 178.488 176.300 0.007 0.000 0.992 133 D CA 1.452 55.427 54.000 -0.042 0.000 0.833 133 D CB -0.201 40.575 40.800 -0.039 0.000 0.954 133 D HN 0.286 nan 8.370 nan 0.000 0.455 134 V N 1.478 121.368 119.914 -0.040 0.000 2.379 134 V HA -0.188 3.932 4.120 0.000 0.000 0.245 134 V C 2.837 178.971 176.094 0.067 0.000 1.044 134 V CA 1.495 63.826 62.300 0.051 0.000 1.036 134 V CB -0.665 31.206 31.823 0.080 0.000 0.664 134 V HN 0.146 nan 8.190 nan 0.000 0.453 135 V N -1.046 118.855 119.914 -0.023 0.000 2.407 135 V HA -0.195 3.925 4.120 0.000 0.000 0.248 135 V C 2.186 178.258 176.094 -0.037 0.000 1.055 135 V CA 2.237 64.511 62.300 -0.043 0.000 1.049 135 V CB -1.067 30.705 31.823 -0.085 0.000 0.662 135 V HN 0.478 nan 8.190 nan 0.000 0.455 136 N N 0.250 118.956 118.700 0.010 0.000 2.166 136 N HA -0.138 4.603 4.740 0.000 0.000 0.186 136 N C 1.647 177.187 175.510 0.049 0.000 1.019 136 N CA 2.050 55.132 53.050 0.053 0.000 0.856 136 N CB -0.480 38.080 38.487 0.122 0.000 0.993 136 N HN 0.693 nan 8.380 nan 0.000 0.426 137 F N 1.557 121.491 119.950 -0.027 0.000 2.186 137 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 137 F C 2.112 177.885 175.800 -0.046 0.000 1.090 137 F CA 0.834 58.824 58.000 -0.016 0.000 1.307 137 F CB -0.208 38.788 39.000 -0.007 0.000 1.019 137 F HN -0.085 nan 8.300 nan 0.000 0.489 138 I N -0.482 120.077 120.570 -0.019 0.000 2.252 138 I HA -0.292 3.878 4.170 0.000 0.000 0.245 138 I C 2.290 178.246 176.117 -0.269 0.000 1.102 138 I CA 1.499 62.721 61.300 -0.130 0.000 1.385 138 I CB -0.576 37.416 38.000 -0.013 0.000 1.064 138 I HN 0.082 nan 8.210 nan 0.000 0.414 139 S N -0.816 114.677 115.700 -0.344 0.000 2.395 139 S HA -0.057 4.413 4.470 0.000 0.000 0.225 139 S C 1.394 175.550 174.600 -0.740 0.000 1.027 139 S CA 0.877 58.730 58.200 -0.579 0.000 0.965 139 S CB -0.088 62.625 63.200 -0.812 0.000 0.812 139 S HN 0.476 nan 8.310 nan 0.000 0.482 140 H N -1.023 117.965 119.070 -0.137 0.000 3.398 140 H HA 0.338 4.894 4.556 0.000 0.000 0.260 140 H C 1.477 176.687 175.328 -0.196 0.000 1.189 140 H CA 0.393 56.361 56.048 -0.132 0.000 1.145 140 H CB 0.172 29.891 29.762 -0.072 0.000 1.599 140 H HN 0.443 nan 8.280 nan 0.000 0.615 141 G N 1.799 110.397 108.800 -0.337 0.000 2.153 141 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 141 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 141 G C 0.419 175.270 174.900 -0.082 0.000 0.994 141 G CA 1.004 45.816 45.100 -0.479 0.000 0.698 141 G HN 0.414 nan 8.290 nan 0.000 0.521 142 T N 0.000 114.584 114.554 0.050 0.000 3.816 142 T HA 0.000 4.350 4.350 0.000 0.000 0.228 142 T CA 0.000 62.193 62.100 0.154 0.000 1.349 142 T CB 0.000 68.942 68.868 0.124 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658