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 1yta_1_A DATA FIRST_RESID 1 DATA SEQUENCE SANENNLIWI DLEXTGLDPE RDRIIEIATL VTDANLNILA EGPTIAVHQS DATA SEQUENCE DEQLALXDDW NVRTHTASGL VERVKASTXG DREAELATLE FLKQWVPAGK DATA SEQUENCE SPICGNSIGQ DRRFLFKYXP ELEAYFHYRY LDVSTLKELA RRWKPEILDG DATA SEQUENCE FTKQGTHQAX DDIRESVAEL AYYREHFIKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.465 174.600 -0.224 0.000 1.055 1 S CA 0.000 58.015 58.200 -0.308 0.000 1.107 1 S CB 0.000 63.123 63.200 -0.129 0.000 0.593 2 A N 3.218 125.921 122.820 -0.196 0.000 2.410 2 A HA 0.523 4.842 4.320 -0.000 0.000 0.292 2 A C 0.292 177.862 177.584 -0.023 0.000 1.232 2 A CA -0.135 51.848 52.037 -0.091 0.000 0.893 2 A CB -0.052 18.890 19.000 -0.096 0.000 1.131 2 A HN 0.593 nan 8.150 nan 0.000 0.530 3 N N 2.167 120.887 118.700 0.032 0.000 2.372 3 N HA 0.087 4.827 4.740 -0.000 0.000 0.291 3 N C 0.973 176.503 175.510 0.034 0.000 1.024 3 N CA -0.157 52.913 53.050 0.033 0.000 0.873 3 N CB 1.407 39.928 38.487 0.056 0.000 1.206 3 N HN 0.732 nan 8.380 nan 0.000 0.486 4 E N 1.989 122.197 120.200 0.013 0.000 2.333 4 E HA -0.127 4.222 4.350 -0.000 0.000 0.198 4 E C 0.064 176.668 176.600 0.007 0.000 1.007 4 E CA 1.004 57.406 56.400 0.002 0.000 0.845 4 E CB -0.010 29.684 29.700 -0.009 0.000 0.766 4 E HN 0.437 nan 8.360 nan 0.000 0.507 5 N N 0.908 119.621 118.700 0.022 0.000 2.336 5 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 5 N C -0.356 175.185 175.510 0.052 0.000 1.113 5 N CA 0.071 53.136 53.050 0.025 0.000 0.858 5 N CB 0.020 38.523 38.487 0.027 0.000 0.970 5 N HN 0.131 nan 8.380 nan 0.000 0.471 6 N N 0.881 119.624 118.700 0.072 0.000 2.525 6 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 6 N C -0.175 175.400 175.510 0.108 0.000 1.194 6 N CA 0.016 53.133 53.050 0.111 0.000 0.964 6 N CB 1.263 39.839 38.487 0.148 0.000 1.126 6 N HN 0.047 nan 8.380 nan 0.000 0.452 7 L N 1.917 123.237 121.223 0.162 0.000 2.322 7 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 7 L C 0.025 177.024 176.870 0.216 0.000 1.014 7 L CA -0.639 54.289 54.840 0.146 0.000 0.815 7 L CB 1.331 43.502 42.059 0.187 0.000 1.247 7 L HN 0.306 nan 8.230 nan 0.000 0.421 8 I N 1.745 122.388 120.570 0.122 0.000 2.304 8 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 8 I C -0.973 175.228 176.117 0.139 0.000 1.018 8 I CA -0.213 61.219 61.300 0.220 0.000 1.260 8 I CB 0.693 38.830 38.000 0.228 0.000 1.390 8 I HN 0.463 nan 8.210 nan 0.000 0.475 9 W N 7.546 128.948 121.300 0.171 0.000 2.433 9 W HA 0.681 5.340 4.660 -0.000 0.000 0.315 9 W C -0.183 176.421 176.519 0.142 0.000 1.087 9 W CA -0.404 57.018 57.345 0.129 0.000 1.205 9 W CB 1.171 30.677 29.460 0.077 0.000 1.288 9 W HN 0.262 nan 8.180 nan 0.000 0.504 10 I N 2.456 123.182 120.570 0.261 0.000 2.969 10 I HA 0.467 4.637 4.170 -0.000 0.000 0.307 10 I C -1.610 174.588 176.117 0.136 0.000 1.149 10 I CA -0.767 60.651 61.300 0.197 0.000 1.008 10 I CB 2.348 40.460 38.000 0.187 0.000 1.232 10 I HN 0.291 nan 8.210 nan 0.000 0.435 11 D N 5.785 126.247 120.400 0.105 0.000 2.891 11 D HA 0.508 5.148 4.640 -0.000 0.000 0.224 11 D C -1.698 174.626 176.300 0.040 0.000 1.321 11 D CA -0.170 53.874 54.000 0.072 0.000 0.929 11 D CB 1.575 42.425 40.800 0.083 0.000 1.551 11 D HN 0.410 nan 8.370 nan 0.000 0.574 12 L N 1.678 122.908 121.223 0.012 0.000 2.286 12 L HA 0.700 5.040 4.340 -0.000 0.000 0.265 12 L C 0.505 177.339 176.870 -0.060 0.000 1.012 12 L CA -0.989 53.834 54.840 -0.028 0.000 0.818 12 L CB 1.739 43.770 42.059 -0.047 0.000 1.337 12 L HN 0.295 nan 8.230 nan 0.000 0.438 16 G N 0.295 109.162 108.800 0.113 0.000 2.488 16 G HA2 0.533 4.493 3.960 -0.000 0.000 0.301 16 G HA3 0.533 4.493 3.960 -0.000 0.000 0.301 16 G C -0.615 174.415 174.900 0.216 0.000 1.339 16 G CA -0.623 44.573 45.100 0.160 0.000 0.803 16 G HN 0.191 nan 8.290 nan 0.000 0.482 17 L N -0.153 121.208 121.223 0.230 0.000 2.592 17 L HA 0.264 4.604 4.340 -0.000 0.000 0.227 17 L C 0.261 177.345 176.870 0.358 0.000 1.127 17 L CA 0.192 55.202 54.840 0.283 0.000 0.884 17 L CB 0.315 42.479 42.059 0.175 0.000 1.065 17 L HN 0.311 nan 8.230 nan 0.000 0.457 18 D N 0.270 120.860 120.400 0.316 0.000 2.412 18 D HA 0.182 4.821 4.640 -0.000 0.000 0.224 18 D C -1.757 174.576 176.300 0.055 0.000 1.093 18 D CA -2.183 51.916 54.000 0.164 0.000 0.850 18 D CB 1.890 42.757 40.800 0.112 0.000 1.046 18 D HN -0.170 nan 8.370 nan 0.000 0.507 19 P HA -0.122 nan 4.420 nan 0.000 0.217 19 P C 0.709 177.878 177.300 -0.219 0.000 1.148 19 P CA 1.123 63.793 63.100 -0.717 0.000 0.828 19 P CB 0.415 31.724 31.700 -0.652 0.000 0.783 20 E N -1.425 118.712 120.200 -0.105 0.000 2.285 20 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 20 E C 2.138 178.775 176.600 0.061 0.000 0.997 20 E CA 0.355 56.738 56.400 -0.028 0.000 0.845 20 E CB -0.045 29.632 29.700 -0.039 0.000 0.782 20 E HN 0.148 nan 8.360 nan 0.000 0.491 21 R N 0.389 120.939 120.500 0.083 0.000 2.221 21 R HA 0.035 4.374 4.340 -0.000 0.000 0.195 21 R C 0.005 176.389 176.300 0.141 0.000 0.956 21 R CA 0.242 56.403 56.100 0.102 0.000 1.064 21 R CB 0.602 30.952 30.300 0.083 0.000 1.049 21 R HN -0.007 nan 8.270 nan 0.000 0.534 22 D N 0.557 121.084 120.400 0.213 0.000 2.437 22 D HA 0.326 4.965 4.640 -0.000 0.000 0.259 22 D C -0.224 176.252 176.300 0.293 0.000 1.118 22 D CA -0.318 53.842 54.000 0.267 0.000 1.017 22 D CB 1.287 42.313 40.800 0.376 0.000 1.120 22 D HN -0.002 nan 8.370 nan 0.000 0.541 23 R N 0.006 120.591 120.500 0.142 0.000 2.867 23 R HA 0.517 4.856 4.340 -0.000 0.000 0.268 23 R C -0.407 175.832 176.300 -0.102 0.000 1.014 23 R CA -0.852 55.177 56.100 -0.118 0.000 0.946 23 R CB 1.252 31.395 30.300 -0.262 0.000 1.208 23 R HN 0.374 nan 8.270 nan 0.000 0.477 24 I N 2.833 123.305 120.570 -0.164 0.000 2.441 24 I HA 0.135 4.304 4.170 -0.000 0.000 0.287 24 I C 1.596 177.615 176.117 -0.163 0.000 1.049 24 I CA 0.198 61.412 61.300 -0.143 0.000 1.381 24 I CB 0.625 38.606 38.000 -0.032 0.000 1.409 24 I HN 0.608 nan 8.210 nan 0.000 0.523 25 I N 1.553 122.010 120.570 -0.188 0.000 4.227 25 I HA 0.449 4.619 4.170 -0.000 0.000 0.334 25 I C 0.354 176.388 176.117 -0.138 0.000 1.341 25 I CA 0.000 61.193 61.300 -0.179 0.000 1.123 25 I CB 0.438 38.286 38.000 -0.254 0.000 1.097 25 I HN 0.539 nan 8.210 nan 0.000 0.399 26 E N 1.641 121.768 120.200 -0.121 0.000 2.363 26 E HA 0.583 4.933 4.350 -0.000 0.000 0.281 26 E C -1.919 174.654 176.600 -0.045 0.000 0.953 26 E CA -0.683 55.672 56.400 -0.075 0.000 0.778 26 E CB 3.419 33.073 29.700 -0.076 0.000 1.220 26 E HN 0.276 nan 8.360 nan 0.000 0.431 27 I N 2.395 122.954 120.570 -0.019 0.000 2.619 27 I HA 0.811 4.980 4.170 -0.000 0.000 0.292 27 I C -1.868 174.253 176.117 0.005 0.000 1.100 27 I CA -0.444 60.860 61.300 0.007 0.000 1.043 27 I CB 1.681 39.697 38.000 0.028 0.000 1.239 27 I HN 0.635 nan 8.210 nan 0.000 0.420 28 A N 4.105 126.939 122.820 0.022 0.000 2.520 28 A HA 0.886 5.206 4.320 -0.000 0.000 0.298 28 A C -0.827 176.788 177.584 0.052 0.000 1.051 28 A CA -0.268 51.774 52.037 0.008 0.000 0.690 28 A CB 1.835 20.836 19.000 0.002 0.000 1.281 28 A HN 0.718 nan 8.150 nan 0.000 0.402 29 T N -0.581 113.990 114.554 0.028 0.000 2.883 29 T HA 0.784 5.134 4.350 -0.000 0.000 0.301 29 T C -0.791 173.959 174.700 0.084 0.000 1.158 29 T CA -0.559 61.617 62.100 0.126 0.000 1.007 29 T CB 1.355 70.356 68.868 0.221 0.000 1.186 29 T HN 1.948 nan 8.240 nan 0.000 0.499 30 L N 0.408 121.766 121.223 0.226 0.000 2.582 30 L HA 0.867 5.207 4.340 -0.000 0.000 0.257 30 L C -2.125 174.912 176.870 0.279 0.000 0.974 30 L CA -1.032 53.914 54.840 0.176 0.000 0.851 30 L CB 1.916 43.996 42.059 0.036 0.000 1.424 30 L HN 0.683 nan 8.230 nan 0.000 0.412 31 V N 1.702 121.708 119.914 0.154 0.000 2.540 31 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 31 V C 0.205 176.324 176.094 0.042 0.000 1.035 31 V CA 0.029 62.408 62.300 0.132 0.000 0.873 31 V CB 1.984 33.793 31.823 -0.024 0.000 0.992 31 V HN 0.947 nan 8.190 nan 0.000 0.428 32 T N -0.011 114.643 114.554 0.166 0.000 2.927 32 T HA 0.696 5.046 4.350 -0.000 0.000 0.286 32 T C -0.640 174.140 174.700 0.133 0.000 1.040 32 T CA -0.820 61.331 62.100 0.084 0.000 1.010 32 T CB 1.957 70.868 68.868 0.072 0.000 1.177 32 T HN 0.687 nan 8.240 nan 0.000 0.546 33 D N -0.182 120.276 120.400 0.096 0.000 2.432 33 D HA 0.494 5.134 4.640 -0.000 0.000 0.258 33 D C 1.607 177.975 176.300 0.112 0.000 1.146 33 D CA -0.463 53.599 54.000 0.103 0.000 1.015 33 D CB 0.309 41.156 40.800 0.079 0.000 1.107 33 D HN 0.669 nan 8.370 nan 0.000 0.529 34 A N 0.177 123.052 122.820 0.091 0.000 2.042 34 A HA -0.231 4.089 4.320 -0.000 0.000 0.222 34 A C 1.262 178.894 177.584 0.081 0.000 1.167 34 A CA 1.265 53.350 52.037 0.081 0.000 0.649 34 A CB -0.739 18.292 19.000 0.051 0.000 0.809 34 A HN 0.577 nan 8.150 nan 0.000 0.457 35 N N -0.338 118.402 118.700 0.067 0.000 2.279 35 N HA 0.311 5.051 4.740 -0.000 0.000 0.226 35 N C 0.127 175.665 175.510 0.047 0.000 1.126 35 N CA 0.291 53.372 53.050 0.051 0.000 0.846 35 N CB 0.408 38.914 38.487 0.031 0.000 1.050 35 N HN 0.480 nan 8.380 nan 0.000 0.502 36 L N -1.258 120.009 121.223 0.073 0.000 4.696 36 L HA -0.240 4.099 4.340 -0.000 0.000 0.425 36 L C -0.464 176.383 176.870 -0.038 0.000 1.115 36 L CA 0.488 55.346 54.840 0.031 0.000 0.996 36 L CB -1.841 40.225 42.059 0.012 0.000 2.077 36 L HN 0.248 nan 8.230 nan 0.000 0.792 37 N N 1.584 120.277 118.700 -0.011 0.000 2.470 37 N HA 0.392 5.132 4.740 -0.000 0.000 0.268 37 N C 0.227 175.706 175.510 -0.053 0.000 1.136 37 N CA -0.085 52.947 53.050 -0.031 0.000 0.961 37 N CB 1.173 39.658 38.487 -0.004 0.000 1.067 37 N HN 0.221 nan 8.380 nan 0.000 0.468 38 I N 3.309 123.823 120.570 -0.093 0.000 2.517 38 I HA -0.051 4.118 4.170 -0.000 0.000 0.285 38 I C 1.567 177.614 176.117 -0.117 0.000 1.106 38 I CA -0.002 61.224 61.300 -0.123 0.000 1.402 38 I CB 0.605 38.517 38.000 -0.146 0.000 1.399 38 I HN 0.392 nan 8.210 nan 0.000 0.535 39 L N 6.447 127.570 121.223 -0.167 0.000 2.316 39 L HA 0.400 4.740 4.340 -0.000 0.000 0.207 39 L C 0.795 177.369 176.870 -0.494 0.000 1.070 39 L CA 0.220 54.906 54.840 -0.256 0.000 0.820 39 L CB -0.090 41.821 42.059 -0.246 0.000 0.992 39 L HN 0.720 nan 8.230 nan 0.000 0.466 40 A N 0.036 122.531 122.820 -0.542 0.000 2.577 40 A HA 0.442 4.761 4.320 -0.000 0.000 0.297 40 A C -1.309 176.165 177.584 -0.183 0.000 1.060 40 A CA -0.452 51.297 52.037 -0.479 0.000 0.697 40 A CB 1.333 19.675 19.000 -1.096 0.000 1.281 40 A HN 0.056 nan 8.150 nan 0.000 0.402 41 E N 1.808 121.909 120.200 -0.165 0.000 2.133 41 E HA 0.530 4.880 4.350 -0.000 0.000 0.274 41 E C 0.598 176.885 176.600 -0.521 0.000 0.930 41 E CA -0.258 56.007 56.400 -0.225 0.000 0.770 41 E CB 1.233 30.834 29.700 -0.165 0.000 1.104 41 E HN 0.929 nan 8.360 nan 0.000 0.403 42 G N 4.116 112.365 108.800 -0.919 0.000 2.553 42 G HA2 0.279 4.239 3.960 -0.000 0.000 0.278 42 G HA3 0.279 4.239 3.960 -0.000 0.000 0.278 42 G C -2.200 172.314 174.900 -0.643 0.000 1.349 42 G CA -0.903 43.258 45.100 -1.565 0.000 1.037 42 G HN 0.535 nan 8.290 nan 0.000 0.508 43 P HA 0.233 nan 4.420 nan 0.000 0.280 43 P C -0.667 176.548 177.300 -0.141 0.000 1.244 43 P CA -0.038 62.930 63.100 -0.220 0.000 0.784 43 P CB 1.289 32.903 31.700 -0.142 0.000 0.913 44 T N 4.668 119.162 114.554 -0.099 0.000 2.733 44 T HA 0.454 4.804 4.350 -0.000 0.000 0.294 44 T C 0.337 175.012 174.700 -0.043 0.000 0.956 44 T CA -0.092 61.971 62.100 -0.060 0.000 0.987 44 T CB -0.211 68.628 68.868 -0.049 0.000 0.920 44 T HN 0.257 nan 8.240 nan 0.000 0.470 45 I N 2.757 123.309 120.570 -0.030 0.000 2.418 45 I HA 0.515 4.684 4.170 -0.000 0.000 0.287 45 I C 0.316 176.422 176.117 -0.018 0.000 1.008 45 I CA -1.206 60.082 61.300 -0.020 0.000 1.104 45 I CB 1.659 39.652 38.000 -0.011 0.000 1.264 45 I HN 0.573 nan 8.210 nan 0.000 0.438 46 A N 6.693 129.503 122.820 -0.016 0.000 2.354 46 A HA 0.537 4.856 4.320 -0.000 0.000 0.281 46 A C -0.178 177.403 177.584 -0.006 0.000 1.174 46 A CA -0.306 51.717 52.037 -0.022 0.000 0.828 46 A CB 0.303 19.293 19.000 -0.017 0.000 1.099 46 A HN 0.487 nan 8.150 nan 0.000 0.516 47 V N 4.169 124.070 119.914 -0.022 0.000 2.432 47 V HA 0.104 4.224 4.120 -0.000 0.000 0.271 47 V C 0.538 176.633 176.094 0.001 0.000 1.046 47 V CA -0.326 61.971 62.300 -0.005 0.000 0.945 47 V CB 0.526 32.330 31.823 -0.032 0.000 0.992 47 V HN 0.968 nan 8.190 nan 0.000 0.471 48 H N 5.170 124.216 119.070 -0.039 0.000 2.848 48 H HA 0.351 4.906 4.556 -0.000 0.000 0.341 48 H C -0.258 175.044 175.328 -0.043 0.000 1.060 48 H CA 0.580 56.607 56.048 -0.036 0.000 1.444 48 H CB 0.521 30.270 29.762 -0.023 0.000 1.446 48 H HN 0.593 nan 8.280 nan 0.000 0.583 49 Q N 2.484 121.855 119.800 -0.716 0.000 2.379 49 Q HA 0.225 4.565 4.340 -0.000 0.000 0.278 49 Q C -0.389 175.248 176.000 -0.606 0.000 1.068 49 Q CA -0.817 54.684 55.803 -0.504 0.000 0.816 49 Q CB 2.001 30.578 28.738 -0.269 0.000 1.387 49 Q HN 0.888 nan 8.270 nan 0.000 0.413 50 S N 0.403 115.903 115.700 -0.334 0.000 2.572 50 S HA 0.033 4.503 4.470 -0.000 0.000 0.267 50 S C 0.460 174.990 174.600 -0.116 0.000 1.361 50 S CA 0.084 58.182 58.200 -0.170 0.000 1.009 50 S CB 0.511 63.675 63.200 -0.060 0.000 0.888 50 S HN 0.488 nan 8.310 nan 0.000 0.553 51 D N 0.911 121.282 120.400 -0.048 0.000 2.219 51 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 51 D C 1.682 177.968 176.300 -0.023 0.000 0.970 51 D CA 1.147 55.131 54.000 -0.027 0.000 0.851 51 D CB -0.073 40.727 40.800 -0.000 0.000 0.943 51 D HN 0.752 nan 8.370 nan 0.000 0.488 52 E N 0.390 120.578 120.200 -0.019 0.000 2.107 52 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 52 E C 1.991 178.583 176.600 -0.014 0.000 0.982 52 E CA 0.505 56.899 56.400 -0.011 0.000 0.809 52 E CB 0.111 29.809 29.700 -0.003 0.000 0.756 52 E HN 0.064 nan 8.360 nan 0.000 0.459 53 Q N 1.231 121.013 119.800 -0.029 0.000 2.046 53 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 53 Q C 2.034 178.018 176.000 -0.026 0.000 0.975 53 Q CA 1.259 57.045 55.803 -0.029 0.000 0.836 53 Q CB -0.230 28.473 28.738 -0.059 0.000 0.896 53 Q HN 0.249 nan 8.270 nan 0.000 0.428 54 L N -0.011 121.186 121.223 -0.043 0.000 2.187 54 L HA -0.140 4.199 4.340 -0.000 0.000 0.213 54 L C 2.201 179.066 176.870 -0.008 0.000 1.100 54 L CA 0.919 55.741 54.840 -0.030 0.000 0.765 54 L CB -0.646 41.388 42.059 -0.041 0.000 0.904 54 L HN 0.309 nan 8.230 nan 0.000 0.437 55 A N -0.374 122.440 122.820 -0.009 0.000 2.119 55 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 55 A C 1.337 178.924 177.584 0.004 0.000 1.153 55 A CA 0.388 52.424 52.037 -0.003 0.000 0.692 55 A CB -0.229 18.768 19.000 -0.004 0.000 0.799 55 A HN 0.243 nan 8.150 nan 0.000 0.458 59 D N -0.085 120.270 120.400 -0.075 0.000 2.126 59 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 59 D C 1.397 177.560 176.300 -0.227 0.000 1.001 59 D CA 1.711 55.580 54.000 -0.218 0.000 0.841 59 D CB -0.184 40.384 40.800 -0.387 0.000 0.949 59 D HN 0.516 nan 8.370 nan 0.000 0.446 60 W N 1.395 122.681 121.300 -0.022 0.000 2.402 60 W HA -0.024 4.636 4.660 -0.000 0.000 0.286 60 W C 2.461 178.925 176.519 -0.091 0.000 1.221 60 W CA 0.022 57.340 57.345 -0.046 0.000 1.257 60 W CB -0.180 29.259 29.460 -0.036 0.000 1.120 60 W HN -0.022 nan 8.180 nan 0.000 0.551 61 N N 0.142 118.923 118.700 0.135 0.000 2.135 61 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 61 N C 1.655 177.161 175.510 -0.007 0.000 1.027 61 N CA 1.661 54.718 53.050 0.012 0.000 0.849 61 N CB -0.526 38.045 38.487 0.140 0.000 1.002 61 N HN -0.006 nan 8.380 nan 0.000 0.425 62 V N 2.020 121.956 119.914 0.037 0.000 2.332 62 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 62 V C 2.367 178.460 176.094 -0.002 0.000 1.055 62 V CA 1.565 63.881 62.300 0.027 0.000 1.038 62 V CB -0.462 31.356 31.823 -0.007 0.000 0.651 62 V HN 0.268 nan 8.190 nan 0.000 0.450 63 R N -0.153 120.337 120.500 -0.017 0.000 2.062 63 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 63 R C 2.463 178.761 176.300 -0.003 0.000 1.136 63 R CA 2.007 58.107 56.100 -0.000 0.000 0.948 63 R CB -0.826 29.495 30.300 0.035 0.000 0.845 63 R HN 0.550 nan 8.270 nan 0.000 0.430 64 T N 0.299 114.827 114.554 -0.044 0.000 2.708 64 T HA -0.127 4.222 4.350 -0.000 0.000 0.266 64 T C 1.553 176.141 174.700 -0.186 0.000 1.037 64 T CA 1.287 63.306 62.100 -0.134 0.000 1.146 64 T CB -0.321 68.390 68.868 -0.262 0.000 0.865 64 T HN 0.327 nan 8.240 nan 0.000 0.435 65 H N 0.774 119.833 119.070 -0.018 0.000 2.495 65 H HA 0.110 4.665 4.556 -0.000 0.000 0.287 65 H C 2.412 177.701 175.328 -0.066 0.000 1.033 65 H CA 1.120 57.135 56.048 -0.054 0.000 1.307 65 H CB -0.594 29.147 29.762 -0.034 0.000 1.401 65 H HN 0.329 nan 8.280 nan 0.000 0.555 66 T N 0.492 115.071 114.554 0.043 0.000 2.937 66 T HA 0.058 4.408 4.350 -0.000 0.000 0.260 66 T C 2.309 176.993 174.700 -0.026 0.000 1.051 66 T CA 0.890 62.995 62.100 0.009 0.000 1.141 66 T CB -0.131 68.739 68.868 0.004 0.000 0.879 66 T HN 0.410 nan 8.240 nan 0.000 0.459 67 A N 1.931 124.723 122.820 -0.046 0.000 1.969 67 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 67 A C 2.481 179.979 177.584 -0.144 0.000 1.169 67 A CA 1.809 53.808 52.037 -0.064 0.000 0.635 67 A CB -0.650 18.330 19.000 -0.033 0.000 0.810 67 A HN 0.569 nan 8.150 nan 0.000 0.445 68 S N -2.224 113.322 115.700 -0.257 0.000 2.496 68 S HA 0.347 4.817 4.470 -0.000 0.000 0.224 68 S C 1.521 176.028 174.600 -0.154 0.000 0.996 68 S CA 1.181 59.145 58.200 -0.394 0.000 0.927 68 S CB -0.156 62.712 63.200 -0.554 0.000 0.774 68 S HN 1.859 nan 8.310 nan 0.000 0.524 69 G N 0.703 109.452 108.800 -0.085 0.000 2.176 69 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.232 69 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.232 69 G C 0.513 175.396 174.900 -0.029 0.000 0.986 69 G CA 0.289 45.364 45.100 -0.042 0.000 0.643 69 G HN 0.554 nan 8.290 nan 0.000 0.522 70 L N 1.294 122.500 121.223 -0.029 0.000 2.083 70 L HA 0.098 4.438 4.340 -0.000 0.000 0.209 70 L C 2.856 179.711 176.870 -0.024 0.000 1.083 70 L CA 2.693 57.518 54.840 -0.025 0.000 0.752 70 L CB -0.599 41.446 42.059 -0.023 0.000 0.899 70 L HN 0.287 nan 8.230 nan 0.000 0.433 71 V N -0.290 119.622 119.914 -0.003 0.000 2.332 71 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 71 V C 2.654 178.744 176.094 -0.006 0.000 1.055 71 V CA 1.840 64.137 62.300 -0.004 0.000 1.038 71 V CB -0.692 31.138 31.823 0.012 0.000 0.651 71 V HN 0.459 nan 8.190 nan 0.000 0.450 72 E N 0.175 120.373 120.200 -0.004 0.000 2.072 72 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 72 E C 2.416 179.018 176.600 0.005 0.000 0.985 72 E CA 1.083 57.483 56.400 0.001 0.000 0.801 72 E CB -0.285 29.414 29.700 -0.003 0.000 0.750 72 E HN 0.569 nan 8.360 nan 0.000 0.452 73 R N 0.304 120.803 120.500 -0.003 0.000 2.096 73 R HA -0.067 4.272 4.340 -0.000 0.000 0.235 73 R C 2.489 178.796 176.300 0.013 0.000 1.127 73 R CA 0.973 57.073 56.100 -0.000 0.000 0.968 73 R CB -0.337 29.956 30.300 -0.011 0.000 0.861 73 R HN 0.002 nan 8.270 nan 0.000 0.440 74 V N 1.478 121.393 119.914 0.003 0.000 2.343 74 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 74 V C 1.996 178.148 176.094 0.097 0.000 1.051 74 V CA 1.740 64.048 62.300 0.013 0.000 1.036 74 V CB -0.321 31.471 31.823 -0.051 0.000 0.654 74 V HN 0.314 nan 8.190 nan 0.000 0.451 75 K N 0.296 120.741 120.400 0.074 0.000 2.155 75 K HA -0.003 4.316 4.320 -0.000 0.000 0.203 75 K C 2.059 178.729 176.600 0.118 0.000 1.052 75 K CA 1.331 57.693 56.287 0.125 0.000 0.948 75 K CB -0.255 32.281 32.500 0.060 0.000 0.728 75 K HN 0.467 nan 8.250 nan 0.000 0.448 76 A N 1.108 123.964 122.820 0.060 0.000 2.178 76 A HA 0.020 4.339 4.320 -0.000 0.000 0.211 76 A C 1.078 178.665 177.584 0.004 0.000 1.157 76 A CA 0.018 52.066 52.037 0.020 0.000 0.780 76 A CB 0.068 19.072 19.000 0.008 0.000 0.828 76 A HN 0.162 nan 8.150 nan 0.000 0.476 77 S N 0.779 116.505 115.700 0.043 0.000 2.562 77 S HA 0.391 4.861 4.470 -0.000 0.000 0.281 77 S C 0.638 175.205 174.600 -0.054 0.000 1.333 77 S CA 0.325 58.541 58.200 0.027 0.000 1.052 77 S CB 0.228 63.475 63.200 0.078 0.000 0.884 77 S HN 0.675 nan 8.310 nan 0.000 0.506 81 D N -0.340 120.090 120.400 0.051 0.000 2.106 81 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 81 D C 2.364 178.711 176.300 0.079 0.000 0.997 81 D CA 1.380 55.421 54.000 0.068 0.000 0.834 81 D CB 0.053 40.916 40.800 0.106 0.000 0.956 81 D HN 0.261 nan 8.370 nan 0.000 0.448 82 R N 1.164 121.710 120.500 0.077 0.000 2.075 82 R HA -0.115 4.224 4.340 -0.000 0.000 0.232 82 R C 1.914 178.245 176.300 0.051 0.000 1.126 82 R CA 1.372 57.512 56.100 0.067 0.000 0.963 82 R CB -0.441 29.897 30.300 0.063 0.000 0.858 82 R HN 0.023 nan 8.270 nan 0.000 0.435 83 E N 0.022 120.249 120.200 0.045 0.000 2.077 83 E HA -0.050 4.299 4.350 -0.000 0.000 0.193 83 E C 1.866 178.486 176.600 0.033 0.000 0.989 83 E CA 1.679 58.099 56.400 0.034 0.000 0.800 83 E CB -0.483 29.234 29.700 0.029 0.000 0.746 83 E HN 0.443 nan 8.360 nan 0.000 0.452 84 A N 0.821 123.664 122.820 0.037 0.000 1.930 84 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 84 A C 2.170 179.778 177.584 0.041 0.000 1.175 84 A CA 1.610 53.667 52.037 0.034 0.000 0.627 84 A CB -0.470 18.549 19.000 0.032 0.000 0.815 84 A HN 0.314 nan 8.150 nan 0.000 0.443 85 E N 0.121 120.351 120.200 0.050 0.000 2.051 85 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 85 E C 1.917 178.534 176.600 0.029 0.000 0.991 85 E CA 1.237 57.668 56.400 0.051 0.000 0.799 85 E CB -0.253 29.486 29.700 0.066 0.000 0.748 85 E HN 0.607 nan 8.360 nan 0.000 0.449 86 L N 0.461 121.701 121.223 0.028 0.000 2.042 86 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 86 L C 2.738 179.619 176.870 0.017 0.000 1.076 86 L CA 1.184 56.034 54.840 0.017 0.000 0.749 86 L CB -0.544 41.528 42.059 0.021 0.000 0.893 86 L HN 0.259 nan 8.230 nan 0.000 0.432 87 A N -0.539 122.298 122.820 0.028 0.000 1.930 87 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 87 A C 2.341 179.966 177.584 0.068 0.000 1.175 87 A CA 2.187 54.249 52.037 0.041 0.000 0.627 87 A CB -0.798 18.221 19.000 0.030 0.000 0.815 87 A HN 0.395 nan 8.150 nan 0.000 0.443 88 T N 0.390 114.978 114.554 0.056 0.000 2.777 88 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 88 T C 1.798 176.529 174.700 0.051 0.000 1.040 88 T CA 1.351 63.505 62.100 0.090 0.000 1.141 88 T CB -0.321 68.588 68.868 0.070 0.000 0.868 88 T HN 0.355 nan 8.240 nan 0.000 0.444 89 L N 0.571 121.761 121.223 -0.054 0.000 2.056 89 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 89 L C 2.806 179.583 176.870 -0.154 0.000 1.078 89 L CA 1.117 55.828 54.840 -0.215 0.000 0.749 89 L CB -0.402 41.539 42.059 -0.196 0.000 0.901 89 L HN 0.170 nan 8.230 nan 0.000 0.433 90 E N 0.079 120.260 120.200 -0.032 0.000 2.118 90 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 90 E C 1.850 178.485 176.600 0.059 0.000 0.992 90 E CA 1.419 57.823 56.400 0.007 0.000 0.804 90 E CB -0.213 29.512 29.700 0.041 0.000 0.741 90 E HN 0.402 nan 8.360 nan 0.000 0.458 91 F N 0.156 120.102 119.950 -0.008 0.000 2.128 91 F HA -0.007 4.520 4.527 -0.000 0.000 0.295 91 F C 1.747 177.627 175.800 0.132 0.000 1.100 91 F CA 1.157 59.205 58.000 0.079 0.000 1.260 91 F CB -0.399 38.640 39.000 0.064 0.000 1.009 91 F HN -0.001 nan 8.300 nan 0.000 0.476 92 L N 0.545 121.597 121.223 -0.284 0.000 2.046 92 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 92 L C 2.416 179.122 176.870 -0.272 0.000 1.077 92 L CA 1.543 56.143 54.840 -0.400 0.000 0.747 92 L CB -0.786 41.032 42.059 -0.402 0.000 0.896 92 L HN 0.089 nan 8.230 nan 0.000 0.432 93 K N -0.037 120.202 120.400 -0.269 0.000 2.281 93 K HA -0.215 4.104 4.320 -0.000 0.000 0.203 93 K C 1.858 178.389 176.600 -0.115 0.000 1.046 93 K CA 1.196 57.423 56.287 -0.100 0.000 0.938 93 K CB -0.097 32.354 32.500 -0.082 0.000 0.737 93 K HN 0.506 nan 8.250 nan 0.000 0.458 94 Q N -1.787 117.880 119.800 -0.222 0.000 2.403 94 Q HA -0.065 4.275 4.340 -0.000 0.000 0.203 94 Q C 0.718 176.284 176.000 -0.724 0.000 0.932 94 Q CA 0.553 56.100 55.803 -0.426 0.000 0.945 94 Q CB 0.291 28.759 28.738 -0.451 0.000 1.045 94 Q HN 0.427 nan 8.270 nan 0.000 0.511 95 W N -0.709 120.458 121.300 -0.223 0.000 2.974 95 W HA 0.240 4.900 4.660 -0.000 0.000 0.250 95 W C -0.148 176.319 176.519 -0.087 0.000 1.074 95 W CA -0.119 57.123 57.345 -0.171 0.000 1.410 95 W CB 1.274 30.570 29.460 -0.272 0.000 0.846 95 W HN -0.313 nan 8.180 nan 0.000 0.680 96 V N 1.996 121.985 119.914 0.125 0.000 2.733 96 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 96 V C -2.269 173.901 176.094 0.127 0.000 1.084 96 V CA -2.258 60.113 62.300 0.118 0.000 0.905 96 V CB 2.136 34.040 31.823 0.135 0.000 1.010 96 V HN -0.323 nan 8.190 nan 0.000 0.424 97 P HA 0.351 nan 4.420 nan 0.000 0.274 97 P C -0.254 176.860 177.300 -0.310 0.000 1.237 97 P CA -0.059 63.004 63.100 -0.062 0.000 0.793 97 P CB 1.140 32.801 31.700 -0.064 0.000 0.977 98 A N 1.385 123.835 122.820 -0.617 0.000 2.483 98 A HA 0.403 4.723 4.320 -0.000 0.000 0.238 98 A C 1.535 178.822 177.584 -0.494 0.000 1.070 98 A CA 0.661 52.050 52.037 -1.082 0.000 0.770 98 A CB -1.501 16.982 19.000 -0.863 0.000 1.008 98 A HN 0.887 nan 8.150 nan 0.000 0.497 99 G N 0.742 109.289 108.800 -0.421 0.000 2.186 99 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.266 99 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.266 99 G C 0.897 175.793 174.900 -0.007 0.000 0.982 99 G CA 0.970 45.979 45.100 -0.151 0.000 0.670 99 G HN 0.700 nan 8.290 nan 0.000 0.533 100 K N -0.123 120.242 120.400 -0.059 0.000 2.244 100 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 100 K C 1.400 177.989 176.600 -0.017 0.000 1.052 100 K CA 0.807 57.087 56.287 -0.011 0.000 0.980 100 K CB 0.098 32.570 32.500 -0.046 0.000 0.838 100 K HN 0.401 nan 8.250 nan 0.000 0.481 101 S N 2.888 118.594 115.700 0.009 0.000 2.508 101 S HA 0.331 4.801 4.470 -0.000 0.000 0.284 101 S C -2.527 172.141 174.600 0.113 0.000 1.192 101 S CA -1.710 56.507 58.200 0.028 0.000 1.070 101 S CB 1.078 64.312 63.200 0.058 0.000 1.004 101 S HN -0.102 nan 8.310 nan 0.000 0.493 102 P HA 0.248 nan 4.420 nan 0.000 0.277 102 P C -0.359 176.933 177.300 -0.014 0.000 1.271 102 P CA -0.659 62.434 63.100 -0.012 0.000 0.795 102 P CB 0.534 32.166 31.700 -0.114 0.000 1.101 103 I N 0.686 121.112 120.570 -0.242 0.000 2.416 103 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 103 I C -0.606 175.289 176.117 -0.369 0.000 1.051 103 I CA -0.180 60.828 61.300 -0.487 0.000 1.375 103 I CB -0.073 37.345 38.000 -0.970 0.000 1.407 103 I HN 0.264 nan 8.210 nan 0.000 0.516 104 C N 6.219 125.263 119.300 -0.426 0.000 2.411 104 C HA 1.004 5.464 4.460 -0.000 0.000 0.330 104 C C 0.568 175.264 174.990 -0.490 0.000 1.224 104 C CA -0.056 58.533 59.018 -0.715 0.000 1.770 104 C CB 0.094 26.863 27.740 -1.618 0.000 2.297 104 C HN 1.074 nan 8.230 nan 0.000 0.507 105 G N 2.759 111.375 108.800 -0.307 0.000 2.351 105 G HA2 0.208 4.168 3.960 -0.000 0.000 0.279 105 G HA3 0.208 4.168 3.960 -0.000 0.000 0.279 105 G C -2.021 172.956 174.900 0.128 0.000 1.297 105 G CA -0.864 44.304 45.100 0.114 0.000 0.886 105 G HN 0.635 nan 8.290 nan 0.000 0.493 106 N N 0.531 119.321 118.700 0.150 0.000 2.424 106 N HA 0.543 5.283 4.740 -0.000 0.000 0.271 106 N C 0.154 175.716 175.510 0.086 0.000 0.985 106 N CA 0.362 53.485 53.050 0.121 0.000 0.921 106 N CB 1.568 40.131 38.487 0.126 0.000 1.149 106 N HN 0.773 nan 8.380 nan 0.000 0.492 107 S N 1.096 116.841 115.700 0.075 0.000 3.550 107 S HA -0.160 4.310 4.470 -0.000 0.000 0.372 107 S C 0.908 175.557 174.600 0.081 0.000 0.966 107 S CA 0.223 58.464 58.200 0.068 0.000 1.229 107 S CB -1.352 61.881 63.200 0.056 0.000 0.917 107 S HN 0.601 nan 8.310 nan 0.000 0.496 108 I N -1.006 119.616 120.570 0.087 0.000 3.444 108 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 108 I C 1.995 178.202 176.117 0.151 0.000 1.302 108 I CA 0.729 62.071 61.300 0.071 0.000 1.368 108 I CB -1.042 36.947 38.000 -0.018 0.000 1.048 108 I HN 0.326 nan 8.210 nan 0.000 0.487 109 G N 0.641 109.572 108.800 0.218 0.000 2.402 109 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.216 109 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.216 109 G C 1.581 176.634 174.900 0.255 0.000 1.162 109 G CA 0.825 46.112 45.100 0.311 0.000 0.777 109 G HN 0.438 nan 8.290 nan 0.000 0.539 110 Q N 0.830 120.743 119.800 0.189 0.000 2.119 110 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 110 Q C 1.977 178.143 176.000 0.277 0.000 0.972 110 Q CA 2.024 57.961 55.803 0.224 0.000 0.847 110 Q CB -0.388 28.447 28.738 0.162 0.000 0.903 110 Q HN 0.491 nan 8.270 nan 0.000 0.433 111 D N -0.743 119.757 120.400 0.168 0.000 2.097 111 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 111 D C 1.722 178.121 176.300 0.165 0.000 0.984 111 D CA 1.217 55.295 54.000 0.130 0.000 0.826 111 D CB -0.220 40.602 40.800 0.035 0.000 0.973 111 D HN 0.205 nan 8.370 nan 0.000 0.460 112 R N 0.608 121.165 120.500 0.095 0.000 2.120 112 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 112 R C 2.024 178.459 176.300 0.224 0.000 1.123 112 R CA 0.906 57.005 56.100 -0.002 0.000 0.975 112 R CB 0.108 30.341 30.300 -0.111 0.000 0.866 112 R HN 0.114 nan 8.270 nan 0.000 0.446 113 R N -0.857 119.861 120.500 0.363 0.000 2.091 113 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 113 R C 1.985 178.436 176.300 0.251 0.000 1.136 113 R CA 1.702 58.017 56.100 0.358 0.000 0.959 113 R CB -0.302 30.143 30.300 0.241 0.000 0.856 113 R HN 0.212 nan 8.270 nan 0.000 0.437 114 F N 0.597 120.661 119.950 0.191 0.000 2.259 114 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 114 F C 2.111 178.043 175.800 0.220 0.000 1.088 114 F CA 0.873 59.018 58.000 0.240 0.000 1.358 114 F CB -0.259 38.883 39.000 0.236 0.000 1.040 114 F HN -0.073 nan 8.300 nan 0.000 0.505 115 L N -1.629 119.763 121.223 0.283 0.000 2.046 115 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 115 L C 2.362 179.281 176.870 0.082 0.000 1.077 115 L CA 1.336 56.260 54.840 0.139 0.000 0.747 115 L CB -0.818 41.237 42.059 -0.006 0.000 0.896 115 L HN 0.067 nan 8.230 nan 0.000 0.432 116 F N 0.431 120.417 119.950 0.061 0.000 2.091 116 F HA -0.319 4.208 4.527 -0.000 0.000 0.299 116 F C 2.781 178.541 175.800 -0.067 0.000 1.103 116 F CA 1.774 59.777 58.000 0.004 0.000 1.228 116 F CB -0.115 38.876 39.000 -0.016 0.000 0.984 116 F HN -0.008 nan 8.300 nan 0.000 0.477 117 K N -1.035 119.384 120.400 0.032 0.000 2.044 117 K HA -0.062 4.257 4.320 -0.000 0.000 0.204 117 K C 0.084 176.453 176.600 -0.385 0.000 1.049 117 K CA 0.750 56.856 56.287 -0.302 0.000 0.945 117 K CB -0.040 32.055 32.500 -0.675 0.000 0.724 117 K HN 0.133 nan 8.250 nan 0.000 0.440 121 E N 0.167 120.416 120.200 0.082 0.000 2.072 121 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 121 E C 1.758 178.418 176.600 0.099 0.000 0.985 121 E CA 1.227 57.678 56.400 0.084 0.000 0.801 121 E CB -0.029 29.713 29.700 0.069 0.000 0.750 121 E HN 0.160 nan 8.360 nan 0.000 0.452 122 L N 1.604 122.880 121.223 0.088 0.000 2.056 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 122 L C 2.245 179.231 176.870 0.193 0.000 1.078 122 L CA 1.854 56.749 54.840 0.092 0.000 0.749 122 L CB -0.539 41.582 42.059 0.103 0.000 0.901 122 L HN 0.110 nan 8.230 nan 0.000 0.433 123 E N 0.374 120.665 120.200 0.151 0.000 2.058 123 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 123 E C 1.966 178.640 176.600 0.124 0.000 0.997 123 E CA 1.528 57.976 56.400 0.080 0.000 0.801 123 E CB -0.209 29.340 29.700 -0.253 0.000 0.746 123 E HN 0.597 nan 8.360 nan 0.000 0.450 124 A N -0.427 122.449 122.820 0.094 0.000 2.172 124 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 124 A C 1.921 179.552 177.584 0.078 0.000 1.154 124 A CA 0.795 52.884 52.037 0.087 0.000 0.701 124 A CB -0.718 18.329 19.000 0.078 0.000 0.789 124 A HN 0.427 nan 8.150 nan 0.000 0.465 125 Y N -1.032 119.239 120.300 -0.048 0.000 2.457 125 Y HA 0.149 4.699 4.550 -0.000 0.000 0.292 125 Y C 0.200 175.965 175.900 -0.226 0.000 1.125 125 Y CA 0.086 58.086 58.100 -0.167 0.000 1.254 125 Y CB -0.116 38.179 38.460 -0.275 0.000 1.012 125 Y HN 0.249 nan 8.280 nan 0.000 0.555 126 F N -0.169 119.803 119.950 0.037 0.000 2.380 126 F HA 0.155 4.682 4.527 -0.001 0.000 0.325 126 F C 1.000 176.767 175.800 -0.054 0.000 1.136 126 F CA -0.513 57.475 58.000 -0.021 0.000 1.171 126 F CB 0.118 39.068 39.000 -0.084 0.000 1.230 126 F HN -0.064 nan 8.300 nan 0.000 0.554 127 H N 1.559 120.670 119.070 0.070 0.000 2.671 127 H HA -0.035 4.521 4.556 -0.000 0.000 0.372 127 H C 0.616 175.917 175.328 -0.045 0.000 1.227 127 H CA -0.243 55.773 56.048 -0.052 0.000 1.426 127 H CB 0.783 30.453 29.762 -0.153 0.000 1.480 127 H HN 0.777 nan 8.280 nan 0.000 0.611 128 Y N 1.757 121.860 120.300 -0.329 0.000 2.421 128 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 128 Y C 0.951 176.920 175.900 0.114 0.000 1.136 128 Y CA 0.023 58.079 58.100 -0.075 0.000 1.255 128 Y CB -0.291 38.114 38.460 -0.092 0.000 0.991 128 Y HN 0.264 nan 8.280 nan 0.000 0.552 129 R N 0.286 120.773 120.500 -0.023 0.000 2.707 129 R HA 0.186 4.525 4.340 -0.000 0.000 0.270 129 R C -1.354 175.001 176.300 0.092 0.000 1.083 129 R CA -0.390 55.792 56.100 0.138 0.000 1.182 129 R CB 0.245 30.536 30.300 -0.015 0.000 1.084 129 R HN 0.151 nan 8.270 nan 0.000 0.528 130 Y N 0.701 121.006 120.300 0.009 0.000 2.377 130 Y HA 0.339 4.888 4.550 -0.001 0.000 0.339 130 Y C 0.026 175.884 175.900 -0.070 0.000 1.011 130 Y CA -0.707 57.368 58.100 -0.041 0.000 1.093 130 Y CB 1.352 39.806 38.460 -0.010 0.000 1.201 130 Y HN 0.312 nan 8.280 nan 0.000 0.455 131 L N 4.178 125.409 121.223 0.014 0.000 2.445 131 L HA 0.379 4.719 4.340 -0.000 0.000 0.252 131 L C -1.065 175.769 176.870 -0.059 0.000 1.105 131 L CA -0.362 54.445 54.840 -0.054 0.000 0.943 131 L CB 0.210 42.167 42.059 -0.170 0.000 1.277 131 L HN 0.592 nan 8.230 nan 0.000 0.465 132 D N 2.266 122.682 120.400 0.028 0.000 2.347 132 D HA 0.103 4.743 4.640 -0.000 0.000 0.235 132 D C 1.134 177.478 176.300 0.073 0.000 1.149 132 D CA -0.230 53.797 54.000 0.045 0.000 0.850 132 D CB 2.004 42.839 40.800 0.058 0.000 1.061 132 D HN 0.264 nan 8.370 nan 0.000 0.487 133 V N 3.235 123.218 119.914 0.116 0.000 2.469 133 V HA -0.208 3.912 4.120 -0.000 0.000 0.251 133 V C 2.304 178.510 176.094 0.187 0.000 1.064 133 V CA 1.495 63.919 62.300 0.206 0.000 1.066 133 V CB -0.399 31.587 31.823 0.271 0.000 0.667 133 V HN 0.503 nan 8.190 nan 0.000 0.461 134 S N -0.475 115.297 115.700 0.121 0.000 2.442 134 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 134 S C 2.046 176.653 174.600 0.011 0.000 1.007 134 S CA 1.608 59.852 58.200 0.074 0.000 0.965 134 S CB -0.313 62.918 63.200 0.052 0.000 0.773 134 S HN 0.695 nan 8.310 nan 0.000 0.504 135 T N 2.626 117.187 114.554 0.011 0.000 2.737 135 T HA 0.082 4.431 4.350 -0.000 0.000 0.265 135 T C 1.692 176.348 174.700 -0.072 0.000 1.038 135 T CA 0.818 62.899 62.100 -0.032 0.000 1.144 135 T CB -0.275 68.588 68.868 -0.009 0.000 0.866 135 T HN 0.280 nan 8.240 nan 0.000 0.434 136 L N 0.826 122.024 121.223 -0.041 0.000 2.093 136 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 136 L C 2.794 179.370 176.870 -0.491 0.000 1.085 136 L CA 1.214 55.971 54.840 -0.138 0.000 0.755 136 L CB -0.491 41.538 42.059 -0.050 0.000 0.904 136 L HN 0.224 nan 8.230 nan 0.000 0.435 137 K N 0.538 120.727 120.400 -0.351 0.000 2.057 137 K HA -0.268 4.052 4.320 -0.000 0.000 0.207 137 K C 1.985 178.410 176.600 -0.292 0.000 1.049 137 K CA 1.802 57.904 56.287 -0.309 0.000 0.931 137 K CB 0.079 32.605 32.500 0.042 0.000 0.714 137 K HN 0.087 nan 8.250 nan 0.000 0.440 138 E N 1.099 121.172 120.200 -0.213 0.000 2.077 138 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 138 E C 2.065 178.469 176.600 -0.326 0.000 0.989 138 E CA 1.265 57.538 56.400 -0.213 0.000 0.800 138 E CB -0.266 29.337 29.700 -0.162 0.000 0.746 138 E HN 0.358 nan 8.360 nan 0.000 0.452 139 L N -0.358 120.634 121.223 -0.385 0.000 2.141 139 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 139 L C 2.432 179.041 176.870 -0.434 0.000 1.094 139 L CA 0.986 55.502 54.840 -0.540 0.000 0.763 139 L CB -0.514 41.343 42.059 -0.336 0.000 0.908 139 L HN 0.193 nan 8.230 nan 0.000 0.437 140 A N 1.129 123.540 122.820 -0.682 0.000 1.898 140 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 140 A C 2.357 179.734 177.584 -0.345 0.000 1.181 140 A CA 1.561 53.066 52.037 -0.887 0.000 0.620 140 A CB -0.498 17.757 19.000 -1.243 0.000 0.819 140 A HN 0.524 nan 8.150 nan 0.000 0.442 141 R N -0.822 119.515 120.500 -0.273 0.000 2.235 141 R HA 0.036 4.376 4.340 -0.000 0.000 0.213 141 R C 1.800 178.048 176.300 -0.088 0.000 1.059 141 R CA 1.320 57.339 56.100 -0.136 0.000 0.997 141 R CB -0.251 29.983 30.300 -0.110 0.000 0.884 141 R HN 0.418 nan 8.270 nan 0.000 0.462 142 R N -0.930 119.481 120.500 -0.149 0.000 2.189 142 R HA 0.075 4.414 4.340 -0.000 0.000 0.203 142 R C 0.835 177.245 176.300 0.183 0.000 1.012 142 R CA 0.774 56.823 56.100 -0.086 0.000 1.015 142 R CB 0.215 30.331 30.300 -0.306 0.000 0.938 142 R HN 0.297 nan 8.270 nan 0.000 0.472 143 W N -0.343 120.991 121.300 0.056 0.000 2.868 143 W HA 0.361 5.020 4.660 -0.001 0.000 0.320 143 W C 0.375 176.968 176.519 0.122 0.000 1.076 143 W CA -0.386 57.021 57.345 0.103 0.000 1.576 143 W CB 0.538 30.099 29.460 0.168 0.000 1.030 143 W HN -0.174 nan 8.180 nan 0.000 0.558 144 K N 1.226 121.798 120.400 0.288 0.000 3.335 144 K HA 0.090 4.409 4.320 -0.000 0.000 0.179 144 K C -1.927 174.719 176.600 0.077 0.000 1.179 144 K CA -0.533 55.880 56.287 0.209 0.000 0.763 144 K CB 0.879 33.586 32.500 0.345 0.000 1.022 144 K HN -0.349 nan 8.250 nan 0.000 0.560 145 P HA -0.202 nan 4.420 nan 0.000 0.220 145 P C 0.272 177.597 177.300 0.042 0.000 1.144 145 P CA 1.237 64.349 63.100 0.021 0.000 0.800 145 P CB 0.464 32.180 31.700 0.027 0.000 0.772 146 E N 1.039 121.280 120.200 0.068 0.000 2.070 146 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 146 E C 2.229 178.892 176.600 0.104 0.000 1.004 146 E CA 1.605 58.051 56.400 0.078 0.000 0.805 146 E CB -1.267 28.485 29.700 0.087 0.000 0.744 146 E HN 0.442 nan 8.360 nan 0.000 0.451 147 I N -1.182 119.475 120.570 0.145 0.000 2.454 147 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 147 I C 1.909 178.178 176.117 0.253 0.000 1.156 147 I CA 1.238 62.694 61.300 0.260 0.000 1.433 147 I CB -0.404 37.799 38.000 0.338 0.000 1.082 147 I HN 0.018 nan 8.210 nan 0.000 0.432 148 L N 1.101 122.404 121.223 0.133 0.000 2.353 148 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 148 L C 1.951 178.851 176.870 0.049 0.000 1.133 148 L CA 0.975 55.874 54.840 0.099 0.000 0.798 148 L CB -0.768 41.318 42.059 0.045 0.000 0.922 148 L HN 0.335 nan 8.230 nan 0.000 0.445 149 D N 0.001 120.428 120.400 0.046 0.000 2.234 149 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 149 D C 2.081 178.372 176.300 -0.015 0.000 0.962 149 D CA 1.257 55.262 54.000 0.009 0.000 0.855 149 D CB 0.115 40.925 40.800 0.017 0.000 0.951 149 D HN 0.340 nan 8.370 nan 0.000 0.500 150 G N -0.548 108.267 108.800 0.025 0.000 2.650 150 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.214 150 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.214 150 G C 0.161 174.910 174.900 -0.252 0.000 1.136 150 G CA -0.055 45.052 45.100 0.011 0.000 0.789 150 G HN 0.141 nan 8.290 nan 0.000 0.536 151 F N 1.209 120.816 119.950 -0.572 0.000 2.539 151 F HA 0.604 5.130 4.527 -0.000 0.000 0.318 151 F C -0.999 174.599 175.800 -0.336 0.000 1.135 151 F CA -0.713 56.880 58.000 -0.678 0.000 0.915 151 F CB 2.283 40.587 39.000 -1.160 0.000 1.176 151 F HN -0.185 nan 8.300 nan 0.000 0.440 152 T N 5.553 119.598 114.554 -0.847 0.000 3.011 152 T HA 0.316 4.666 4.350 -0.000 0.000 0.303 152 T C -0.887 173.416 174.700 -0.662 0.000 0.997 152 T CA -0.928 60.847 62.100 -0.542 0.000 1.007 152 T CB 1.475 70.160 68.868 -0.305 0.000 1.017 152 T HN 0.446 nan 8.240 nan 0.000 0.443 153 K N 2.033 122.171 120.400 -0.435 0.000 2.270 153 K HA 0.197 4.517 4.320 -0.000 0.000 0.276 153 K C 1.268 177.739 176.600 -0.215 0.000 1.023 153 K CA -0.420 55.684 56.287 -0.304 0.000 0.955 153 K CB 1.206 33.640 32.500 -0.110 0.000 0.975 153 K HN 0.641 nan 8.250 nan 0.000 0.471 154 Q N 1.484 121.171 119.800 -0.188 0.000 2.212 154 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 154 Q C 0.081 176.006 176.000 -0.125 0.000 0.950 154 Q CA 0.880 56.594 55.803 -0.148 0.000 0.863 154 Q CB 0.266 28.923 28.738 -0.135 0.000 0.944 154 Q HN 0.897 nan 8.270 nan 0.000 0.465 155 G N 0.055 108.786 108.800 -0.114 0.000 2.879 155 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 155 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 155 G C -0.535 174.279 174.900 -0.145 0.000 1.115 155 G CA -0.005 45.024 45.100 -0.118 0.000 0.770 155 G HN 0.365 nan 8.290 nan 0.000 0.601 156 T N 0.289 114.745 114.554 -0.163 0.000 2.733 156 T HA 0.616 4.965 4.350 -0.000 0.000 0.312 156 T C 0.564 175.148 174.700 -0.193 0.000 1.590 156 T CA 0.117 62.103 62.100 -0.190 0.000 1.005 156 T CB 1.175 69.989 68.868 -0.089 0.000 1.528 156 T HN 0.728 nan 8.240 nan 0.000 0.496 157 H N 0.496 119.562 119.070 -0.006 0.000 2.516 157 H HA 0.280 4.836 4.556 -0.000 0.000 0.284 157 H C 1.022 176.353 175.328 0.005 0.000 0.999 157 H CA 0.313 56.365 56.048 0.006 0.000 1.303 157 H CB 0.243 30.012 29.762 0.011 0.000 1.452 157 H HN 0.532 nan 8.280 nan 0.000 0.530 158 Q N 1.820 121.684 119.800 0.107 0.000 2.242 158 Q HA 0.254 4.593 4.340 -0.000 0.000 0.284 158 Q C 0.141 176.161 176.000 0.034 0.000 1.130 158 Q CA -0.375 55.460 55.803 0.053 0.000 0.940 158 Q CB 0.423 29.174 28.738 0.022 0.000 1.146 158 Q HN 0.316 nan 8.270 nan 0.000 0.388 162 D N 1.436 121.834 120.400 -0.004 0.000 2.117 162 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 162 D C 2.262 178.578 176.300 0.027 0.000 0.987 162 D CA 0.789 54.797 54.000 0.013 0.000 0.829 162 D CB 0.087 40.906 40.800 0.031 0.000 0.961 162 D HN 0.330 nan 8.370 nan 0.000 0.460 163 I N 0.485 121.071 120.570 0.027 0.000 2.202 163 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 163 I C 2.479 178.547 176.117 -0.083 0.000 1.091 163 I CA 0.822 62.145 61.300 0.038 0.000 1.368 163 I CB -0.162 37.879 38.000 0.069 0.000 1.058 163 I HN -0.113 nan 8.210 nan 0.000 0.410 164 R N 0.513 120.950 120.500 -0.104 0.000 2.159 164 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 164 R C 2.110 178.340 176.300 -0.116 0.000 1.131 164 R CA 1.385 57.391 56.100 -0.156 0.000 0.982 164 R CB -0.254 29.980 30.300 -0.109 0.000 0.868 164 R HN 0.394 nan 8.270 nan 0.000 0.453 165 E N 0.009 120.182 120.200 -0.045 0.000 2.152 165 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 165 E C 1.545 178.178 176.600 0.054 0.000 0.983 165 E CA 1.026 57.445 56.400 0.031 0.000 0.818 165 E CB 0.251 29.969 29.700 0.030 0.000 0.758 165 E HN 0.149 nan 8.360 nan 0.000 0.467 166 S N -0.431 115.276 115.700 0.013 0.000 2.368 166 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 166 S C 1.982 176.523 174.600 -0.099 0.000 1.029 166 S CA 0.964 59.207 58.200 0.072 0.000 0.988 166 S CB -0.076 63.280 63.200 0.260 0.000 0.838 166 S HN 0.119 nan 8.310 nan 0.000 0.462 167 V N 2.175 121.818 119.914 -0.452 0.000 2.295 167 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 167 V C 2.686 178.600 176.094 -0.300 0.000 1.049 167 V CA 1.741 63.618 62.300 -0.704 0.000 1.024 167 V CB -1.226 30.105 31.823 -0.822 0.000 0.648 167 V HN 0.539 nan 8.190 nan 0.000 0.447 168 A N -0.671 122.043 122.820 -0.176 0.000 1.902 168 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 168 A C 2.286 179.691 177.584 -0.298 0.000 1.181 168 A CA 1.994 53.992 52.037 -0.066 0.000 0.623 168 A CB -0.533 18.553 19.000 0.143 0.000 0.818 168 A HN 0.608 nan 8.150 nan 0.000 0.443 169 E N -0.640 119.284 120.200 -0.460 0.000 2.038 169 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 169 E C 1.927 177.982 176.600 -0.908 0.000 1.000 169 E CA 1.557 57.255 56.400 -1.169 0.000 0.803 169 E CB -0.218 29.136 29.700 -0.576 0.000 0.750 169 E HN 0.452 nan 8.360 nan 0.000 0.448 170 L N 0.674 121.695 121.223 -0.337 0.000 2.131 170 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 170 L C 2.151 178.989 176.870 -0.053 0.000 1.092 170 L CA 2.040 56.851 54.840 -0.048 0.000 0.759 170 L CB -0.534 41.668 42.059 0.238 0.000 0.903 170 L HN 0.155 nan 8.230 nan 0.000 0.435 171 A N -1.681 121.069 122.820 -0.116 0.000 1.969 171 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 171 A C 2.225 179.764 177.584 -0.077 0.000 1.169 171 A CA 1.524 53.522 52.037 -0.065 0.000 0.635 171 A CB -0.985 17.980 19.000 -0.057 0.000 0.810 171 A HN 0.589 nan 8.150 nan 0.000 0.445 172 Y N -0.704 119.416 120.300 -0.300 0.000 2.133 172 Y HA -0.257 4.293 4.550 -0.000 0.000 0.287 172 Y C 2.200 178.084 175.900 -0.028 0.000 1.134 172 Y CA 1.952 59.929 58.100 -0.204 0.000 1.133 172 Y CB -0.557 37.582 38.460 -0.535 0.000 0.987 172 Y HN 0.437 nan 8.280 nan 0.000 0.502 173 Y N -0.433 119.917 120.300 0.084 0.000 2.256 173 Y HA -0.297 4.252 4.550 -0.000 0.000 0.288 173 Y C 2.771 178.716 175.900 0.075 0.000 1.155 173 Y CA 1.021 59.208 58.100 0.145 0.000 1.203 173 Y CB -0.300 38.274 38.460 0.191 0.000 0.980 173 Y HN 0.069 nan 8.280 nan 0.000 0.530 174 R N 0.636 121.216 120.500 0.133 0.000 2.096 174 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 174 R C 1.859 178.111 176.300 -0.079 0.000 1.127 174 R CA 1.458 57.583 56.100 0.041 0.000 0.968 174 R CB 0.048 30.358 30.300 0.016 0.000 0.861 174 R HN 0.262 nan 8.270 nan 0.000 0.440 175 E N -0.562 119.490 120.200 -0.248 0.000 2.086 175 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 175 E C 1.494 177.732 176.600 -0.602 0.000 0.975 175 E CA 1.050 57.145 56.400 -0.510 0.000 0.813 175 E CB 0.040 29.235 29.700 -0.842 0.000 0.768 175 E HN 0.577 nan 8.360 nan 0.000 0.457 176 H N -2.326 116.672 119.070 -0.121 0.000 2.705 176 H HA 0.130 4.686 4.556 -0.000 0.000 0.269 176 H C 0.999 176.424 175.328 0.163 0.000 0.998 176 H CA 0.044 56.061 56.048 -0.051 0.000 1.193 176 H CB 0.474 30.095 29.762 -0.235 0.000 1.485 176 H HN 0.078 nan 8.280 nan 0.000 0.521 177 F N 0.916 120.920 119.950 0.089 0.000 2.549 177 F HA 0.255 4.781 4.527 -0.000 0.000 0.275 177 F C 0.490 176.327 175.800 0.061 0.000 0.990 177 F CA -0.301 57.758 58.000 0.098 0.000 1.274 177 F CB 0.454 39.513 39.000 0.098 0.000 1.064 177 F HN -0.244 nan 8.300 nan 0.000 0.715 178 I N 2.428 123.005 120.570 0.011 0.000 2.575 178 I HA 0.097 4.266 4.170 -0.000 0.000 0.285 178 I C 0.316 176.382 176.117 -0.085 0.000 1.085 178 I CA -0.065 61.167 61.300 -0.112 0.000 1.403 178 I CB 0.753 38.745 38.000 -0.012 0.000 1.409 178 I HN 0.099 nan 8.210 nan 0.000 0.557 179 K N 6.889 127.226 120.400 -0.104 0.000 2.290 179 K HA 0.410 4.730 4.320 -0.000 0.000 0.250 179 K C -0.328 176.241 176.600 -0.052 0.000 1.092 179 K CA -0.394 55.851 56.287 -0.070 0.000 1.006 179 K CB 0.217 32.672 32.500 -0.076 0.000 1.549 179 K HN 0.474 nan 8.250 nan 0.000 0.436 180 L N 0.000 121.198 121.223 -0.042 0.000 2.949 180 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 180 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 180 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502