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 3fdm_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMSQSN RELVVDFLSY KLSQKGYSWS QXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXMAA VKQALREAGD DATA SEQUENCE EFELRYRRAF SDLTSQLHIT PGTAYQSFEQ VVNELFRDGV NWGRIVAFFS DATA SEQUENCE FGGALCVESV DKEMQVLVSR IAAWMATYLN DHLEPWIQEN GGWDTFVELY DATA SEQUENCE GNN 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 -4 G C 0.000 174.892 174.900 -0.013 0.000 0.946 -4 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 -3 P HA 0.398 nan 4.420 nan 0.000 0.268 -3 P C -0.127 177.167 177.300 -0.009 0.000 1.208 -3 P CA -0.415 62.680 63.100 -0.009 0.000 0.777 -3 P CB 0.431 32.127 31.700 -0.007 0.000 0.875 -2 L N 1.077 122.295 121.223 -0.009 0.000 2.410 -2 L HA 0.304 4.636 4.340 -0.013 0.000 0.273 -2 L C 1.380 178.246 176.870 -0.007 0.000 1.152 -2 L CA -0.136 54.698 54.840 -0.009 0.000 0.855 -2 L CB 0.263 42.317 42.059 -0.009 0.000 1.129 -2 L HN 0.605 nan 8.230 nan 0.000 0.463 -1 G N 1.783 110.579 108.800 -0.008 0.000 2.535 -1 G HA2 0.341 4.293 3.960 -0.013 0.000 0.282 -1 G HA3 0.341 4.293 3.960 -0.013 0.000 0.282 -1 G C -0.076 174.821 174.900 -0.005 0.000 1.350 -1 G CA -0.350 44.747 45.100 -0.006 0.000 1.039 -1 G HN 0.646 nan 8.290 nan 0.000 0.509 0 S N -0.785 114.913 115.700 -0.004 0.000 2.617 0 S HA 0.214 4.675 4.470 -0.013 0.000 0.269 0 S C 1.588 176.185 174.600 -0.005 0.000 1.292 0 S CA -0.527 57.671 58.200 -0.003 0.000 1.010 0 S CB 1.193 64.392 63.200 -0.001 0.000 0.944 0 S HN 0.329 nan 8.310 nan 0.000 0.536 1 M N 2.187 121.784 119.600 -0.006 0.000 2.149 1 M HA -0.090 4.382 4.480 -0.013 0.000 0.261 1 M C 2.451 178.746 176.300 -0.008 0.000 1.064 1 M CA 2.004 57.299 55.300 -0.008 0.000 1.102 1 M CB -2.138 30.457 32.600 -0.008 0.000 1.369 1 M HN 0.976 nan 8.290 nan 0.000 0.408 2 S N -0.182 115.515 115.700 -0.004 0.000 2.387 2 S HA -0.139 4.323 4.470 -0.013 0.000 0.226 2 S C 1.829 176.429 174.600 -0.001 0.000 1.026 2 S CA 0.765 58.964 58.200 -0.002 0.000 0.972 2 S CB -0.551 62.651 63.200 0.002 0.000 0.814 2 S HN 0.544 nan 8.310 nan 0.000 0.477 3 Q N 1.742 121.542 119.800 -0.000 0.000 2.030 3 Q HA -0.116 4.216 4.340 -0.013 0.000 0.204 3 Q C 2.656 178.652 176.000 -0.007 0.000 0.986 3 Q CA 1.927 57.731 55.803 0.000 0.000 0.843 3 Q CB -0.488 28.250 28.738 0.001 0.000 0.904 3 Q HN 0.844 nan 8.270 nan 0.000 0.420 4 S N 0.582 116.275 115.700 -0.011 0.000 2.453 4 S HA -0.066 4.396 4.470 -0.013 0.000 0.231 4 S C 1.547 176.134 174.600 -0.022 0.000 1.005 4 S CA 0.823 59.013 58.200 -0.017 0.000 0.949 4 S CB -0.150 63.039 63.200 -0.018 0.000 0.774 4 S HN 0.263 nan 8.310 nan 0.000 0.510 5 N N 1.891 120.580 118.700 -0.019 0.000 2.142 5 N HA 0.045 4.777 4.740 -0.013 0.000 0.186 5 N C 1.885 177.381 175.510 -0.023 0.000 1.023 5 N CA 0.782 53.819 53.050 -0.022 0.000 0.852 5 N CB -0.360 38.116 38.487 -0.018 0.000 0.998 5 N HN 0.359 nan 8.380 nan 0.000 0.424 6 R N 1.332 121.823 120.500 -0.015 0.000 2.080 6 R HA -0.132 4.200 4.340 -0.013 0.000 0.236 6 R C 2.018 178.292 176.300 -0.044 0.000 1.137 6 R CA 0.999 57.090 56.100 -0.014 0.000 0.943 6 R CB -0.732 29.572 30.300 0.006 0.000 0.846 6 R HN 0.517 nan 8.270 nan 0.000 0.431 7 E N 0.794 120.968 120.200 -0.042 0.000 2.085 7 E HA -0.180 4.162 4.350 -0.013 0.000 0.194 7 E C 2.116 178.668 176.600 -0.079 0.000 0.994 7 E CA 0.905 57.267 56.400 -0.064 0.000 0.801 7 E CB -0.092 29.582 29.700 -0.043 0.000 0.743 7 E HN 0.220 nan 8.360 nan 0.000 0.453 8 L N 0.535 121.727 121.223 -0.053 0.000 2.017 8 L HA -0.176 4.156 4.340 -0.013 0.000 0.208 8 L C 2.486 179.339 176.870 -0.028 0.000 1.073 8 L CA 1.301 56.118 54.840 -0.038 0.000 0.745 8 L CB -0.354 41.685 42.059 -0.033 0.000 0.894 8 L HN 0.173 nan 8.230 nan 0.000 0.432 9 V N -0.445 119.443 119.914 -0.043 0.000 2.282 9 V HA -0.310 3.801 4.120 -0.013 0.000 0.249 9 V C 2.545 178.583 176.094 -0.093 0.000 1.057 9 V CA 1.789 64.071 62.300 -0.030 0.000 1.032 9 V CB -0.411 31.396 31.823 -0.026 0.000 0.645 9 V HN 0.286 nan 8.190 nan 0.000 0.447 10 V N 0.410 120.175 119.914 -0.248 0.000 2.332 10 V HA -0.302 3.810 4.120 -0.013 0.000 0.248 10 V C 2.420 178.225 176.094 -0.481 0.000 1.055 10 V CA 2.385 64.316 62.300 -0.616 0.000 1.038 10 V CB -0.690 30.723 31.823 -0.683 0.000 0.651 10 V HN 0.725 nan 8.190 nan 0.000 0.450 11 D N -0.624 119.634 120.400 -0.237 0.000 2.097 11 D HA -0.239 4.393 4.640 -0.013 0.000 0.195 11 D C 2.123 178.397 176.300 -0.043 0.000 0.989 11 D CA 1.579 55.495 54.000 -0.139 0.000 0.827 11 D CB -0.023 40.731 40.800 -0.076 0.000 0.966 11 D HN 0.423 nan 8.370 nan 0.000 0.456 12 F N 1.300 121.192 119.950 -0.096 0.000 2.102 12 F HA -0.109 4.409 4.527 -0.013 0.000 0.298 12 F C 2.385 178.205 175.800 0.033 0.000 1.105 12 F CA 1.144 59.143 58.000 -0.003 0.000 1.239 12 F CB -0.297 38.699 39.000 -0.006 0.000 0.991 12 F HN -0.085 nan 8.300 nan 0.000 0.474 13 L N -0.728 120.556 121.223 0.101 0.000 2.046 13 L HA -0.231 4.101 4.340 -0.013 0.000 0.208 13 L C 2.521 179.402 176.870 0.018 0.000 1.077 13 L CA 1.331 56.206 54.840 0.060 0.000 0.747 13 L CB -1.097 41.018 42.059 0.094 0.000 0.896 13 L HN 0.081 nan 8.230 nan 0.000 0.432 14 S N -0.789 114.858 115.700 -0.090 0.000 2.365 14 S HA -0.267 4.195 4.470 -0.013 0.000 0.225 14 S C 1.901 176.539 174.600 0.063 0.000 1.039 14 S CA 1.641 59.857 58.200 0.028 0.000 1.033 14 S CB -0.522 62.633 63.200 -0.076 0.000 0.887 14 S HN 0.390 nan 8.310 nan 0.000 0.447 15 Y N 2.570 122.778 120.300 -0.152 0.000 2.097 15 Y HA -0.173 4.369 4.550 -0.013 0.000 0.282 15 Y C 2.083 177.870 175.900 -0.188 0.000 1.152 15 Y CA 1.577 59.569 58.100 -0.181 0.000 1.136 15 Y CB -0.381 37.917 38.460 -0.270 0.000 0.975 15 Y HN -0.020 nan 8.280 nan 0.000 0.498 16 K N 0.464 120.668 120.400 -0.327 0.000 2.057 16 K HA -0.099 4.213 4.320 -0.013 0.000 0.207 16 K C 2.290 178.798 176.600 -0.154 0.000 1.049 16 K CA 1.468 57.547 56.287 -0.347 0.000 0.931 16 K CB -1.025 31.320 32.500 -0.258 0.000 0.714 16 K HN 0.413 nan 8.250 nan 0.000 0.440 17 L N 1.199 122.418 121.223 -0.006 0.000 2.042 17 L HA -0.214 4.118 4.340 -0.013 0.000 0.210 17 L C 2.331 179.237 176.870 0.059 0.000 1.076 17 L CA 1.758 56.674 54.840 0.127 0.000 0.749 17 L CB -0.689 41.511 42.059 0.234 0.000 0.893 17 L HN 0.210 nan 8.230 nan 0.000 0.432 18 S N -1.125 114.574 115.700 -0.002 0.000 2.423 18 S HA -0.214 4.248 4.470 -0.013 0.000 0.231 18 S C 1.829 176.352 174.600 -0.129 0.000 1.014 18 S CA 0.696 58.878 58.200 -0.031 0.000 0.965 18 S CB -0.378 62.829 63.200 0.012 0.000 0.785 18 S HN 0.467 nan 8.310 nan 0.000 0.495 19 Q N 0.479 120.141 119.800 -0.231 0.000 2.364 19 Q HA 0.055 4.387 4.340 -0.013 0.000 0.209 19 Q C 1.035 176.906 176.000 -0.215 0.000 0.977 19 Q CA 0.787 56.434 55.803 -0.260 0.000 0.885 19 Q CB 0.031 28.543 28.738 -0.378 0.000 0.941 19 Q HN 0.372 nan 8.270 nan 0.000 0.464 20 K N -1.279 118.977 120.400 -0.240 0.000 2.414 20 K HA 0.183 4.495 4.320 -0.013 0.000 0.204 20 K C 0.641 176.888 176.600 -0.588 0.000 1.026 20 K CA 0.527 56.592 56.287 -0.370 0.000 1.108 20 K CB 1.362 33.644 32.500 -0.362 0.000 0.855 20 K HN 0.243 nan 8.250 nan 0.000 0.517 21 G N 1.202 109.785 108.800 -0.361 0.000 2.143 21 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.249 21 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.249 21 G C -0.234 174.558 174.900 -0.180 0.000 0.981 21 G CA 0.187 45.120 45.100 -0.279 0.000 0.665 21 G HN 0.175 nan 8.290 nan 0.000 0.528 22 Y N 0.919 121.215 120.300 -0.007 0.000 2.545 22 Y HA 0.746 5.288 4.550 -0.014 0.000 0.324 22 Y C 0.848 176.766 175.900 0.030 0.000 1.220 22 Y CA -1.351 56.754 58.100 0.008 0.000 1.290 22 Y CB 1.808 40.274 38.460 0.010 0.000 1.355 22 Y HN 0.540 nan 8.280 nan 0.000 0.516 23 S N -0.506 115.329 115.700 0.225 0.000 2.546 23 S HA 0.170 4.632 4.470 -0.013 0.000 0.274 23 S C -0.040 174.665 174.600 0.175 0.000 1.121 23 S CA -1.104 57.207 58.200 0.184 0.000 0.887 23 S CB 1.198 64.481 63.200 0.140 0.000 1.094 23 S HN 0.934 nan 8.310 nan 0.000 0.474 24 W N 3.045 124.372 121.300 0.044 0.000 2.358 24 W HA 0.020 4.672 4.660 -0.014 0.000 0.303 24 W C 0.246 176.778 176.519 0.022 0.000 1.208 24 W CA 1.970 59.333 57.345 0.030 0.000 1.274 24 W CB -0.386 29.092 29.460 0.031 0.000 1.138 24 W HN 1.011 nan 8.180 nan 0.000 0.515 25 S N -1.591 114.213 115.700 0.173 0.000 2.615 25 S HA 0.174 4.636 4.470 -0.013 0.000 0.268 25 S C -0.609 174.050 174.600 0.099 0.000 1.146 25 S CA -0.927 57.325 58.200 0.085 0.000 0.818 25 S CB 1.987 65.278 63.200 0.152 0.000 1.111 25 S HN 0.262 nan 8.310 nan 0.000 0.465 84 A N 0.836 123.708 122.820 0.087 0.000 1.898 84 A HA 0.351 4.663 4.320 -0.013 0.000 0.216 84 A C 2.137 179.772 177.584 0.084 0.000 1.181 84 A CA 2.396 54.492 52.037 0.098 0.000 0.620 84 A CB -1.200 17.915 19.000 0.192 0.000 0.819 84 A HN 0.843 nan 8.150 nan 0.000 0.442 85 A N -0.616 122.261 122.820 0.095 0.000 1.933 85 A HA 0.029 4.341 4.320 -0.013 0.000 0.218 85 A C 2.220 179.869 177.584 0.107 0.000 1.175 85 A CA 1.770 53.864 52.037 0.095 0.000 0.628 85 A CB -0.779 18.278 19.000 0.096 0.000 0.814 85 A HN 0.359 nan 8.150 nan 0.000 0.444 86 V N -0.031 119.939 119.914 0.094 0.000 2.323 86 V HA -0.239 3.873 4.120 -0.013 0.000 0.244 86 V C 2.399 178.537 176.094 0.073 0.000 1.041 86 V CA 2.243 64.623 62.300 0.133 0.000 1.025 86 V CB -0.689 31.100 31.823 -0.055 0.000 0.656 86 V HN 0.534 nan 8.190 nan 0.000 0.451 87 K N -0.091 120.297 120.400 -0.021 0.000 2.074 87 K HA -0.313 3.999 4.320 -0.013 0.000 0.209 87 K C 2.282 178.895 176.600 0.021 0.000 1.048 87 K CA 2.143 58.407 56.287 -0.038 0.000 0.926 87 K CB -0.219 32.257 32.500 -0.040 0.000 0.713 87 K HN 0.367 nan 8.250 nan 0.000 0.444 88 Q N 0.493 120.328 119.800 0.059 0.000 2.123 88 Q HA -0.015 4.317 4.340 -0.013 0.000 0.199 88 Q C 1.824 177.880 176.000 0.093 0.000 0.966 88 Q CA 1.654 57.503 55.803 0.076 0.000 0.845 88 Q CB -0.151 28.639 28.738 0.086 0.000 0.907 88 Q HN 0.292 nan 8.270 nan 0.000 0.439 89 A N 0.085 122.978 122.820 0.122 0.000 1.930 89 A HA -0.093 4.219 4.320 -0.013 0.000 0.217 89 A C 1.960 179.675 177.584 0.219 0.000 1.175 89 A CA 1.353 53.460 52.037 0.118 0.000 0.627 89 A CB -0.712 18.314 19.000 0.042 0.000 0.815 89 A HN 0.458 nan 8.150 nan 0.000 0.443 90 L N -0.134 121.272 121.223 0.304 0.000 2.056 90 L HA -0.062 4.270 4.340 -0.013 0.000 0.207 90 L C 2.423 179.346 176.870 0.089 0.000 1.078 90 L CA 1.742 56.710 54.840 0.214 0.000 0.749 90 L CB -0.570 41.432 42.059 -0.096 0.000 0.901 90 L HN 0.335 nan 8.230 nan 0.000 0.433 91 R N -0.437 120.098 120.500 0.057 0.000 2.081 91 R HA -0.170 4.162 4.340 -0.013 0.000 0.235 91 R C 2.150 178.508 176.300 0.096 0.000 1.131 91 R CA 1.766 57.900 56.100 0.056 0.000 0.960 91 R CB -0.403 29.918 30.300 0.035 0.000 0.856 91 R HN 0.484 nan 8.270 nan 0.000 0.436 92 E N 0.545 120.808 120.200 0.106 0.000 2.038 92 E HA -0.216 4.126 4.350 -0.013 0.000 0.195 92 E C 2.112 178.808 176.600 0.159 0.000 1.000 92 E CA 1.348 57.817 56.400 0.114 0.000 0.803 92 E CB -0.176 29.581 29.700 0.095 0.000 0.750 92 E HN 0.374 nan 8.360 nan 0.000 0.448 93 A N 1.045 123.983 122.820 0.196 0.000 1.873 93 A HA -0.199 4.113 4.320 -0.013 0.000 0.218 93 A C 2.464 180.212 177.584 0.273 0.000 1.193 93 A CA 2.089 54.284 52.037 0.262 0.000 0.629 93 A CB -1.455 17.687 19.000 0.237 0.000 0.826 93 A HN 0.402 nan 8.150 nan 0.000 0.447 94 G N -0.579 108.352 108.800 0.219 0.000 2.418 94 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.217 94 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.217 94 G C 1.159 176.231 174.900 0.287 0.000 1.158 94 G CA 1.272 46.527 45.100 0.259 0.000 0.771 94 G HN 0.463 nan 8.290 nan 0.000 0.545 95 D N 0.340 120.859 120.400 0.198 0.000 2.104 95 D HA -0.099 4.533 4.640 -0.013 0.000 0.194 95 D C 2.331 178.723 176.300 0.153 0.000 0.994 95 D CA 1.432 55.524 54.000 0.153 0.000 0.830 95 D CB -0.215 40.648 40.800 0.106 0.000 0.959 95 D HN 0.403 nan 8.370 nan 0.000 0.452 96 E N -0.120 120.185 120.200 0.175 0.000 2.072 96 E HA -0.138 4.204 4.350 -0.013 0.000 0.191 96 E C 1.957 178.657 176.600 0.166 0.000 0.985 96 E CA 0.608 57.094 56.400 0.143 0.000 0.801 96 E CB -0.562 29.230 29.700 0.153 0.000 0.750 96 E HN 0.284 nan 8.360 nan 0.000 0.452 97 F N 1.291 121.345 119.950 0.174 0.000 2.091 97 F HA -0.209 4.309 4.527 -0.015 0.000 0.299 97 F C 1.969 177.916 175.800 0.245 0.000 1.103 97 F CA 2.169 60.340 58.000 0.286 0.000 1.228 97 F CB -0.052 39.162 39.000 0.356 0.000 0.984 97 F HN 0.076 nan 8.300 nan 0.000 0.477 98 E N -0.002 120.363 120.200 0.275 0.000 2.072 98 E HA -0.208 4.134 4.350 -0.013 0.000 0.191 98 E C 2.022 178.595 176.600 -0.044 0.000 0.985 98 E CA 1.213 57.691 56.400 0.131 0.000 0.801 98 E CB -0.388 29.445 29.700 0.221 0.000 0.750 98 E HN 0.387 nan 8.360 nan 0.000 0.452 99 L N 1.373 122.576 121.223 -0.034 0.000 1.989 99 L HA -0.194 4.138 4.340 -0.013 0.000 0.211 99 L C 2.114 178.853 176.870 -0.219 0.000 1.071 99 L CA 1.827 56.611 54.840 -0.094 0.000 0.749 99 L CB -0.277 41.750 42.059 -0.054 0.000 0.890 99 L HN -0.106 nan 8.230 nan 0.000 0.431 100 R N -1.762 118.521 120.500 -0.362 0.000 2.080 100 R HA -0.160 4.172 4.340 -0.013 0.000 0.236 100 R C 1.450 177.319 176.300 -0.718 0.000 1.137 100 R CA 2.493 58.162 56.100 -0.718 0.000 0.943 100 R CB -0.337 29.196 30.300 -1.277 0.000 0.846 100 R HN 0.543 nan 8.270 nan 0.000 0.431 101 Y N -2.252 117.837 120.300 -0.352 0.000 2.563 101 Y HA 0.267 4.809 4.550 -0.012 0.000 0.250 101 Y C 1.616 176.966 175.900 -0.917 0.000 1.126 101 Y CA -0.624 57.175 58.100 -0.502 0.000 1.231 101 Y CB 0.502 38.685 38.460 -0.460 0.000 1.288 101 Y HN -0.136 nan 8.280 nan 0.000 0.537 102 R N 2.448 122.565 120.500 -0.638 0.000 2.120 102 R HA -0.139 4.193 4.340 -0.013 0.000 0.234 102 R C 2.196 178.119 176.300 -0.628 0.000 1.123 102 R CA 1.856 57.492 56.100 -0.774 0.000 0.975 102 R CB -0.234 29.919 30.300 -0.244 0.000 0.866 102 R HN 0.412 nan 8.270 nan 0.000 0.446 103 R N -0.280 119.989 120.500 -0.384 0.000 2.170 103 R HA -0.074 4.258 4.340 -0.013 0.000 0.242 103 R C 1.797 177.950 176.300 -0.245 0.000 1.145 103 R CA 1.586 57.539 56.100 -0.245 0.000 0.984 103 R CB -0.647 29.556 30.300 -0.162 0.000 0.869 103 R HN 0.243 nan 8.270 nan 0.000 0.455 104 A N 1.208 123.821 122.820 -0.345 0.000 2.067 104 A HA 0.052 4.364 4.320 -0.013 0.000 0.217 104 A C 0.984 178.502 177.584 -0.110 0.000 1.156 104 A CA 0.442 52.360 52.037 -0.198 0.000 0.683 104 A CB -0.187 18.754 19.000 -0.098 0.000 0.808 104 A HN 0.592 nan 8.150 nan 0.000 0.455 105 F N -1.826 118.129 119.950 0.008 0.000 2.677 105 F HA 0.322 4.841 4.527 -0.013 0.000 0.388 105 F C 1.131 176.949 175.800 0.029 0.000 1.400 105 F CA 0.009 58.017 58.000 0.015 0.000 1.162 105 F CB -0.414 38.599 39.000 0.022 0.000 1.135 105 F HN 0.036 nan 8.300 nan 0.000 0.516 106 S N -1.633 114.081 115.700 0.022 0.000 2.481 106 S HA -0.098 4.364 4.470 -0.013 0.000 0.231 106 S C 0.763 175.419 174.600 0.095 0.000 0.996 106 S CA 1.095 59.321 58.200 0.044 0.000 0.942 106 S CB -0.266 62.910 63.200 -0.039 0.000 0.768 106 S HN 0.464 nan 8.310 nan 0.000 0.520 107 D N 0.548 121.003 120.400 0.093 0.000 2.424 107 D HA 0.222 4.854 4.640 -0.013 0.000 0.220 107 D C 1.303 177.646 176.300 0.072 0.000 1.150 107 D CA -0.146 53.892 54.000 0.064 0.000 0.831 107 D CB 0.542 41.361 40.800 0.031 0.000 0.981 107 D HN 0.285 nan 8.370 nan 0.000 0.500 108 L N 1.618 122.924 121.223 0.138 0.000 1.971 108 L HA -0.210 4.122 4.340 -0.013 0.000 0.215 108 L C 2.375 179.309 176.870 0.107 0.000 1.072 108 L CA 2.335 57.249 54.840 0.123 0.000 0.758 108 L CB -1.290 40.873 42.059 0.173 0.000 0.889 108 L HN 0.059 nan 8.230 nan 0.000 0.433 109 T N -4.534 110.102 114.554 0.137 0.000 2.951 109 T HA -0.103 4.239 4.350 -0.013 0.000 0.268 109 T C 2.069 176.778 174.700 0.016 0.000 1.073 109 T CA 1.248 63.415 62.100 0.111 0.000 1.134 109 T CB -0.659 68.254 68.868 0.075 0.000 0.884 109 T HN 0.309 nan 8.240 nan 0.000 0.479 110 S N 1.604 117.295 115.700 -0.016 0.000 2.368 110 S HA -0.098 4.364 4.470 -0.013 0.000 0.224 110 S C 2.188 176.609 174.600 -0.297 0.000 1.029 110 S CA 1.018 59.160 58.200 -0.096 0.000 0.988 110 S CB -0.376 62.796 63.200 -0.047 0.000 0.838 110 S HN 0.664 nan 8.310 nan 0.000 0.462 111 Q N 0.109 119.770 119.800 -0.230 0.000 2.437 111 Q HA 0.064 4.396 4.340 -0.013 0.000 0.210 111 Q C 1.471 177.254 176.000 -0.361 0.000 0.972 111 Q CA 0.481 56.083 55.803 -0.334 0.000 0.903 111 Q CB -0.046 28.629 28.738 -0.105 0.000 0.967 111 Q HN 0.325 nan 8.270 nan 0.000 0.486 112 L N -0.202 120.899 121.223 -0.204 0.000 2.313 112 L HA -0.051 4.280 4.340 -0.013 0.000 0.214 112 L C 0.100 176.978 176.870 0.014 0.000 1.119 112 L CA 1.160 55.974 54.840 -0.043 0.000 0.809 112 L CB -0.784 41.307 42.059 0.053 0.000 0.933 112 L HN 0.381 nan 8.230 nan 0.000 0.449 113 H N -0.548 118.555 119.070 0.056 0.000 2.748 113 H HA -0.175 4.371 4.556 -0.015 0.000 0.322 113 H C 0.640 176.000 175.328 0.053 0.000 1.208 113 H CA 0.524 56.600 56.048 0.047 0.000 1.151 113 H CB -1.908 27.875 29.762 0.036 0.000 1.505 113 H HN 0.335 nan 8.280 nan 0.000 0.429 114 I N 0.105 120.748 120.570 0.122 0.000 2.692 114 I HA 0.368 4.530 4.170 -0.013 0.000 0.284 114 I C 0.818 177.001 176.117 0.108 0.000 1.159 114 I CA 0.695 62.064 61.300 0.115 0.000 1.423 114 I CB 1.276 39.336 38.000 0.099 0.000 1.380 114 I HN 0.379 nan 8.210 nan 0.000 0.580 115 T N 2.251 116.871 114.554 0.109 0.000 2.868 115 T HA 0.565 4.907 4.350 -0.013 0.000 0.306 115 T C -2.246 172.518 174.700 0.107 0.000 1.224 115 T CA -1.450 60.705 62.100 0.092 0.000 1.012 115 T CB 1.418 70.334 68.868 0.080 0.000 1.221 115 T HN 0.362 nan 8.240 nan 0.000 0.499 116 P HA -0.018 nan 4.420 nan 0.000 0.216 116 P C 1.737 179.118 177.300 0.135 0.000 1.153 116 P CA 1.672 64.839 63.100 0.112 0.000 0.858 116 P CB -0.341 31.404 31.700 0.076 0.000 0.789 117 G N -1.448 107.414 108.800 0.104 0.000 2.484 117 G HA2 -0.148 3.804 3.960 -0.013 0.000 0.218 117 G HA3 -0.148 3.804 3.960 -0.013 0.000 0.218 117 G C 1.247 176.212 174.900 0.108 0.000 1.130 117 G CA 1.407 46.566 45.100 0.098 0.000 0.784 117 G HN 0.404 nan 8.290 nan 0.000 0.543 118 T N -3.006 111.616 114.554 0.113 0.000 3.010 118 T HA 0.530 4.872 4.350 -0.013 0.000 0.257 118 T C 2.373 177.148 174.700 0.124 0.000 1.020 118 T CA 1.038 63.199 62.100 0.102 0.000 0.938 118 T CB 0.479 69.400 68.868 0.088 0.000 1.049 118 T HN 0.192 nan 8.240 nan 0.000 0.522 119 A N 1.370 124.301 122.820 0.185 0.000 1.892 119 A HA -0.094 4.218 4.320 -0.013 0.000 0.218 119 A C 2.044 179.756 177.584 0.212 0.000 1.188 119 A CA 1.781 53.975 52.037 0.262 0.000 0.631 119 A CB -1.328 17.898 19.000 0.376 0.000 0.822 119 A HN 0.570 nan 8.150 nan 0.000 0.447 120 Y N 0.545 120.811 120.300 -0.057 0.000 2.128 120 Y HA -0.269 4.274 4.550 -0.012 0.000 0.284 120 Y C 2.658 178.416 175.900 -0.236 0.000 1.154 120 Y CA 2.359 60.111 58.100 -0.580 0.000 1.149 120 Y CB -0.519 37.552 38.460 -0.647 0.000 0.976 120 Y HN 0.545 nan 8.280 nan 0.000 0.505 121 Q N -0.531 119.120 119.800 -0.248 0.000 2.124 121 Q HA -0.162 4.170 4.340 -0.013 0.000 0.202 121 Q C 2.175 178.059 176.000 -0.193 0.000 0.977 121 Q CA 2.038 57.690 55.803 -0.252 0.000 0.850 121 Q CB -0.250 28.446 28.738 -0.070 0.000 0.901 121 Q HN 0.501 nan 8.270 nan 0.000 0.429 122 S N 0.522 116.184 115.700 -0.062 0.000 2.356 122 S HA -0.119 4.343 4.470 -0.013 0.000 0.223 122 S C 1.442 176.061 174.600 0.033 0.000 1.032 122 S CA 1.227 59.431 58.200 0.007 0.000 1.005 122 S CB -0.517 62.745 63.200 0.104 0.000 0.867 122 S HN 0.521 nan 8.310 nan 0.000 0.449 123 F N 2.344 122.259 119.950 -0.058 0.000 2.095 123 F HA -0.137 4.382 4.527 -0.012 0.000 0.298 123 F C 2.419 178.115 175.800 -0.174 0.000 1.104 123 F CA 1.952 59.974 58.000 0.035 0.000 1.232 123 F CB -0.360 38.693 39.000 0.088 0.000 0.987 123 F HN 0.215 nan 8.300 nan 0.000 0.475 124 E N -0.210 119.788 120.200 -0.337 0.000 2.077 124 E HA -0.266 4.076 4.350 -0.013 0.000 0.193 124 E C 2.136 178.503 176.600 -0.388 0.000 0.989 124 E CA 1.554 57.684 56.400 -0.450 0.000 0.800 124 E CB -0.179 29.144 29.700 -0.628 0.000 0.746 124 E HN 0.636 nan 8.360 nan 0.000 0.452 125 Q N 0.005 119.617 119.800 -0.313 0.000 2.020 125 Q HA -0.155 4.177 4.340 -0.013 0.000 0.202 125 Q C 2.416 178.212 176.000 -0.339 0.000 0.982 125 Q CA 1.786 57.430 55.803 -0.265 0.000 0.838 125 Q CB -0.089 28.535 28.738 -0.190 0.000 0.899 125 Q HN 0.212 nan 8.270 nan 0.000 0.423 126 V N 0.527 120.186 119.914 -0.424 0.000 2.295 126 V HA -0.228 3.884 4.120 -0.013 0.000 0.246 126 V C 2.275 177.970 176.094 -0.665 0.000 1.049 126 V CA 1.515 63.445 62.300 -0.617 0.000 1.024 126 V CB -0.471 30.731 31.823 -1.036 0.000 0.648 126 V HN 0.186 nan 8.190 nan 0.000 0.447 127 V N 0.376 119.866 119.914 -0.706 0.000 2.358 127 V HA -0.258 3.854 4.120 -0.013 0.000 0.246 127 V C 2.088 177.904 176.094 -0.463 0.000 1.047 127 V CA 2.341 64.244 62.300 -0.661 0.000 1.035 127 V CB -1.019 30.262 31.823 -0.903 0.000 0.658 127 V HN 0.617 nan 8.190 nan 0.000 0.452 128 N N -0.161 118.306 118.700 -0.387 0.000 2.104 128 N HA -0.202 4.530 4.740 -0.013 0.000 0.190 128 N C 1.839 177.223 175.510 -0.210 0.000 1.024 128 N CA 1.502 54.416 53.050 -0.228 0.000 0.853 128 N CB -0.101 38.271 38.487 -0.191 0.000 1.008 128 N HN 0.593 nan 8.380 nan 0.000 0.424 129 E N 0.547 120.582 120.200 -0.275 0.000 2.072 129 E HA -0.170 4.172 4.350 -0.013 0.000 0.191 129 E C 1.966 178.372 176.600 -0.323 0.000 0.985 129 E CA 0.572 56.815 56.400 -0.261 0.000 0.801 129 E CB -0.098 29.442 29.700 -0.266 0.000 0.750 129 E HN 0.238 nan 8.360 nan 0.000 0.452 130 L N 0.302 121.238 121.223 -0.478 0.000 2.042 130 L HA -0.166 4.166 4.340 -0.013 0.000 0.210 130 L C 1.406 177.816 176.870 -0.767 0.000 1.076 130 L CA 1.811 56.232 54.840 -0.699 0.000 0.749 130 L CB -0.277 41.204 42.059 -0.964 0.000 0.893 130 L HN 0.008 nan 8.230 nan 0.000 0.432 131 F N -1.507 118.307 119.950 -0.226 0.000 2.653 131 F HA 0.318 4.837 4.527 -0.014 0.000 0.304 131 F C 2.193 177.895 175.800 -0.163 0.000 1.092 131 F CA -0.145 57.737 58.000 -0.195 0.000 1.279 131 F CB -0.490 38.410 39.000 -0.167 0.000 1.044 131 F HN -0.052 nan 8.300 nan 0.000 0.564 132 R N 1.245 121.709 120.500 -0.059 0.000 2.091 132 R HA -0.158 4.174 4.340 -0.013 0.000 0.238 132 R C 1.121 177.393 176.300 -0.046 0.000 1.136 132 R CA 2.015 58.082 56.100 -0.056 0.000 0.959 132 R CB -0.268 29.981 30.300 -0.085 0.000 0.856 132 R HN 0.293 nan 8.270 nan 0.000 0.437 133 D N -1.198 119.166 120.400 -0.059 0.000 2.336 133 D HA 0.161 4.793 4.640 -0.013 0.000 0.228 133 D C 0.418 176.695 176.300 -0.038 0.000 1.120 133 D CA 0.566 54.539 54.000 -0.047 0.000 0.839 133 D CB 0.535 41.304 40.800 -0.052 0.000 0.932 133 D HN 0.366 nan 8.370 nan 0.000 0.509 134 G N -0.952 107.828 108.800 -0.032 0.000 2.357 134 G HA2 0.134 4.086 3.960 -0.013 0.000 0.643 134 G HA3 0.134 4.086 3.960 -0.013 0.000 0.643 134 G C -1.567 173.286 174.900 -0.080 0.000 1.358 134 G CA -0.638 44.429 45.100 -0.056 0.000 0.986 134 G HN 0.139 nan 8.290 nan 0.000 0.620 135 V N 1.453 121.184 119.914 -0.304 0.000 2.513 135 V HA 0.826 4.938 4.120 -0.013 0.000 0.299 135 V C 0.087 175.655 176.094 -0.876 0.000 1.035 135 V CA -0.224 61.686 62.300 -0.651 0.000 0.889 135 V CB 1.543 32.553 31.823 -1.357 0.000 0.988 135 V HN 1.381 nan 8.190 nan 0.000 0.440 136 N N 1.260 119.553 118.700 -0.679 0.000 2.853 136 N HA 0.349 5.081 4.740 -0.013 0.000 0.258 136 N C -0.035 175.258 175.510 -0.361 0.000 1.444 136 N CA -1.055 51.649 53.050 -0.577 0.000 0.837 136 N CB 0.739 39.193 38.487 -0.056 0.000 1.489 136 N HN 0.437 nan 8.380 nan 0.000 0.529 137 W N -0.543 120.829 121.300 0.119 0.000 2.342 137 W HA 0.034 4.687 4.660 -0.012 0.000 0.297 137 W C 2.182 178.799 176.519 0.162 0.000 1.213 137 W CA 1.012 58.512 57.345 0.259 0.000 1.251 137 W CB -0.238 29.556 29.460 0.557 0.000 1.136 137 W HN 0.807 nan 8.180 nan 0.000 0.526 138 G N 0.123 109.181 108.800 0.430 0.000 2.403 138 G HA2 -0.186 3.766 3.960 -0.013 0.000 0.216 138 G HA3 -0.186 3.766 3.960 -0.013 0.000 0.216 138 G C 1.501 176.465 174.900 0.107 0.000 1.154 138 G CA 0.539 45.818 45.100 0.299 0.000 0.784 138 G HN 0.178 nan 8.290 nan 0.000 0.538 139 R N -0.227 120.313 120.500 0.067 0.000 2.115 139 R HA 0.144 4.476 4.340 -0.013 0.000 0.226 139 R C 2.509 178.886 176.300 0.128 0.000 1.100 139 R CA 0.616 56.697 56.100 -0.032 0.000 0.980 139 R CB -0.298 29.936 30.300 -0.111 0.000 0.875 139 R HN 0.370 nan 8.270 nan 0.000 0.445 140 I N 0.347 121.063 120.570 0.244 0.000 2.226 140 I HA -0.272 3.890 4.170 -0.013 0.000 0.245 140 I C 2.185 178.565 176.117 0.438 0.000 1.100 140 I CA 1.212 62.725 61.300 0.355 0.000 1.374 140 I CB -0.282 37.860 38.000 0.237 0.000 1.057 140 I HN -0.025 nan 8.210 nan 0.000 0.413 141 V N 1.137 121.182 119.914 0.218 0.000 2.343 141 V HA -0.304 3.808 4.120 -0.013 0.000 0.247 141 V C 2.719 178.713 176.094 -0.167 0.000 1.051 141 V CA 2.010 64.358 62.300 0.079 0.000 1.036 141 V CB -1.029 30.745 31.823 -0.081 0.000 0.654 141 V HN 0.508 nan 8.190 nan 0.000 0.451 142 A N -0.341 122.218 122.820 -0.435 0.000 1.930 142 A HA -0.218 4.094 4.320 -0.013 0.000 0.217 142 A C 2.089 179.612 177.584 -0.102 0.000 1.175 142 A CA 1.856 53.542 52.037 -0.584 0.000 0.627 142 A CB -0.681 18.048 19.000 -0.451 0.000 0.815 142 A HN 0.571 nan 8.150 nan 0.000 0.443 143 F N -0.082 119.809 119.950 -0.098 0.000 2.095 143 F HA -0.184 4.334 4.527 -0.015 0.000 0.298 143 F C 1.837 177.658 175.800 0.034 0.000 1.104 143 F CA 1.814 59.804 58.000 -0.017 0.000 1.232 143 F CB -0.521 38.561 39.000 0.137 0.000 0.987 143 F HN 0.194 nan 8.300 nan 0.000 0.475 144 F N 0.922 120.867 119.950 -0.009 0.000 2.102 144 F HA -0.196 4.324 4.527 -0.012 0.000 0.298 144 F C 2.736 178.493 175.800 -0.071 0.000 1.105 144 F CA 1.847 59.779 58.000 -0.112 0.000 1.239 144 F CB -1.237 37.794 39.000 0.050 0.000 0.991 144 F HN -0.058 nan 8.300 nan 0.000 0.474 145 S N 0.105 115.905 115.700 0.168 0.000 2.370 145 S HA -0.233 4.229 4.470 -0.013 0.000 0.226 145 S C 1.844 176.542 174.600 0.163 0.000 1.033 145 S CA 1.357 59.676 58.200 0.198 0.000 1.011 145 S CB -0.913 62.498 63.200 0.352 0.000 0.852 145 S HN 0.398 nan 8.310 nan 0.000 0.457 146 F N 2.882 122.815 119.950 -0.028 0.000 2.102 146 F HA 0.007 4.527 4.527 -0.011 0.000 0.298 146 F C 2.333 178.104 175.800 -0.047 0.000 1.105 146 F CA 1.291 59.251 58.000 -0.067 0.000 1.239 146 F CB -1.151 37.748 39.000 -0.169 0.000 0.991 146 F HN 0.195 nan 8.300 nan 0.000 0.474 147 G N -0.264 108.345 108.800 -0.320 0.000 2.446 147 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.217 147 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.217 147 G C 1.939 176.691 174.900 -0.247 0.000 1.168 147 G CA 0.778 45.672 45.100 -0.344 0.000 0.771 147 G HN 0.662 nan 8.290 nan 0.000 0.551 148 G N 0.981 109.713 108.800 -0.114 0.000 2.422 148 G HA2 0.049 4.001 3.960 -0.013 0.000 0.218 148 G HA3 0.049 4.001 3.960 -0.013 0.000 0.218 148 G C 2.035 176.892 174.900 -0.072 0.000 1.146 148 G CA 1.523 46.590 45.100 -0.054 0.000 0.769 148 G HN 0.673 nan 8.290 nan 0.000 0.547 149 A N 0.241 123.014 122.820 -0.079 0.000 1.930 149 A HA 0.117 4.429 4.320 -0.013 0.000 0.217 149 A C 2.333 179.834 177.584 -0.138 0.000 1.175 149 A CA 1.491 53.496 52.037 -0.053 0.000 0.627 149 A CB -0.384 18.640 19.000 0.040 0.000 0.815 149 A HN 0.374 nan 8.150 nan 0.000 0.443 150 L N -0.521 120.505 121.223 -0.327 0.000 2.093 150 L HA -0.148 4.184 4.340 -0.013 0.000 0.208 150 L C 2.466 179.236 176.870 -0.167 0.000 1.085 150 L CA 1.818 56.470 54.840 -0.313 0.000 0.755 150 L CB -0.548 41.173 42.059 -0.562 0.000 0.904 150 L HN 0.484 nan 8.230 nan 0.000 0.435 151 C N -2.211 116.993 119.300 -0.160 0.000 2.446 151 C HA -0.108 4.344 4.460 -0.013 0.000 0.277 151 C C 2.698 177.644 174.990 -0.072 0.000 1.275 151 C CA 0.781 59.733 59.018 -0.111 0.000 1.727 151 C CB -0.694 26.982 27.740 -0.107 0.000 2.010 151 C HN 0.433 nan 8.230 nan 0.000 0.486 152 V N 0.999 120.878 119.914 -0.058 0.000 2.295 152 V HA -0.222 3.890 4.120 -0.013 0.000 0.246 152 V C 2.521 178.601 176.094 -0.023 0.000 1.049 152 V CA 2.464 64.746 62.300 -0.030 0.000 1.024 152 V CB -0.787 31.028 31.823 -0.012 0.000 0.648 152 V HN 0.555 nan 8.190 nan 0.000 0.447 153 E N 0.741 120.925 120.200 -0.026 0.000 2.070 153 E HA -0.230 4.112 4.350 -0.013 0.000 0.197 153 E C 2.224 178.818 176.600 -0.010 0.000 1.004 153 E CA 2.174 58.566 56.400 -0.012 0.000 0.805 153 E CB -0.447 29.245 29.700 -0.012 0.000 0.744 153 E HN 0.569 nan 8.360 nan 0.000 0.451 154 S N -0.758 114.927 115.700 -0.024 0.000 2.382 154 S HA -0.131 4.331 4.470 -0.013 0.000 0.228 154 S C 1.999 176.589 174.600 -0.017 0.000 1.027 154 S CA 1.200 59.389 58.200 -0.018 0.000 0.991 154 S CB -0.241 62.936 63.200 -0.038 0.000 0.823 154 S HN 0.196 nan 8.310 nan 0.000 0.469 155 V N 2.388 122.288 119.914 -0.024 0.000 2.453 155 V HA -0.129 3.983 4.120 -0.013 0.000 0.247 155 V C 1.995 178.084 176.094 -0.009 0.000 1.048 155 V CA 1.504 63.793 62.300 -0.019 0.000 1.049 155 V CB -0.709 31.099 31.823 -0.024 0.000 0.672 155 V HN 0.353 nan 8.190 nan 0.000 0.457 156 D N 0.658 121.055 120.400 -0.005 0.000 2.149 156 D HA -0.160 4.472 4.640 -0.013 0.000 0.198 156 D C 1.894 178.199 176.300 0.008 0.000 0.990 156 D CA 1.258 55.260 54.000 0.003 0.000 0.839 156 D CB -0.200 40.604 40.800 0.007 0.000 0.948 156 D HN 0.432 nan 8.370 nan 0.000 0.460 157 K N 0.714 121.120 120.400 0.010 0.000 2.476 157 K HA 0.058 4.370 4.320 -0.013 0.000 0.196 157 K C -0.237 176.371 176.600 0.013 0.000 1.025 157 K CA -0.044 56.254 56.287 0.018 0.000 1.138 157 K CB 0.302 32.818 32.500 0.028 0.000 0.860 157 K HN 0.132 nan 8.250 nan 0.000 0.515 158 E N 0.270 120.474 120.200 0.006 0.000 2.360 158 E HA -0.222 4.120 4.350 -0.013 0.000 0.238 158 E C -0.451 176.150 176.600 0.001 0.000 1.186 158 E CA 0.523 56.924 56.400 0.002 0.000 0.719 158 E CB -1.235 28.468 29.700 0.004 0.000 1.236 158 E HN 0.385 nan 8.360 nan 0.000 0.386 159 M N 0.395 119.995 119.600 -0.001 0.000 3.080 159 M HA 0.062 4.534 4.480 -0.013 0.000 0.288 159 M C 1.330 177.618 176.300 -0.021 0.000 1.224 159 M CA -0.082 55.216 55.300 -0.003 0.000 0.787 159 M CB 0.564 33.171 32.600 0.012 0.000 1.368 159 M HN 0.116 nan 8.290 nan 0.000 0.511 160 Q N -0.119 119.665 119.800 -0.027 0.000 2.364 160 Q HA -0.069 4.263 4.340 -0.013 0.000 0.207 160 Q C 1.580 177.544 176.000 -0.061 0.000 0.970 160 Q CA 1.480 57.256 55.803 -0.044 0.000 0.888 160 Q CB -0.666 28.048 28.738 -0.041 0.000 0.951 160 Q HN 0.636 nan 8.270 nan 0.000 0.469 161 V N -1.350 118.533 119.914 -0.051 0.000 2.688 161 V HA -0.220 3.892 4.120 -0.013 0.000 0.256 161 V C 1.944 177.974 176.094 -0.107 0.000 1.084 161 V CA 1.343 63.603 62.300 -0.067 0.000 1.103 161 V CB -0.868 30.930 31.823 -0.043 0.000 0.688 161 V HN 0.324 nan 8.190 nan 0.000 0.480 162 L N -0.539 120.623 121.223 -0.103 0.000 2.313 162 L HA -0.013 4.319 4.340 -0.013 0.000 0.214 162 L C 2.613 179.331 176.870 -0.253 0.000 1.119 162 L CA 0.682 55.425 54.840 -0.161 0.000 0.809 162 L CB -0.465 41.550 42.059 -0.073 0.000 0.933 162 L HN 0.249 nan 8.230 nan 0.000 0.449 163 V N 0.274 120.076 119.914 -0.186 0.000 2.255 163 V HA -0.314 3.798 4.120 -0.013 0.000 0.247 163 V C 2.714 178.660 176.094 -0.247 0.000 1.051 163 V CA 2.306 64.492 62.300 -0.190 0.000 1.018 163 V CB -0.705 31.044 31.823 -0.125 0.000 0.641 163 V HN 0.640 nan 8.190 nan 0.000 0.445 164 S N 0.339 115.900 115.700 -0.231 0.000 2.382 164 S HA -0.216 4.246 4.470 -0.013 0.000 0.228 164 S C 2.010 176.369 174.600 -0.401 0.000 1.027 164 S CA 1.279 59.330 58.200 -0.247 0.000 0.991 164 S CB -0.516 62.577 63.200 -0.178 0.000 0.823 164 S HN 0.572 nan 8.310 nan 0.000 0.469 165 R N 1.043 121.211 120.500 -0.554 0.000 2.080 165 R HA 0.029 4.361 4.340 -0.013 0.000 0.236 165 R C 2.359 177.683 176.300 -1.626 0.000 1.137 165 R CA 1.876 57.332 56.100 -1.073 0.000 0.943 165 R CB -0.790 28.867 30.300 -1.071 0.000 0.846 165 R HN 0.449 nan 8.270 nan 0.000 0.431 166 I N 0.836 120.733 120.570 -1.122 0.000 2.208 166 I HA -0.293 3.868 4.170 -0.013 0.000 0.245 166 I C 2.686 178.510 176.117 -0.489 0.000 1.097 166 I CA 1.351 62.204 61.300 -0.746 0.000 1.363 166 I CB -0.461 37.308 38.000 -0.385 0.000 1.051 166 I HN 0.221 nan 8.210 nan 0.000 0.413 167 A N 0.761 123.356 122.820 -0.375 0.000 1.877 167 A HA -0.180 4.132 4.320 -0.013 0.000 0.216 167 A C 2.565 180.062 177.584 -0.145 0.000 1.186 167 A CA 1.987 53.907 52.037 -0.195 0.000 0.620 167 A CB -0.942 17.969 19.000 -0.149 0.000 0.822 167 A HN 0.429 nan 8.150 nan 0.000 0.443 168 A N -1.069 121.602 122.820 -0.248 0.000 1.902 168 A HA -0.141 4.171 4.320 -0.013 0.000 0.217 168 A C 2.015 179.637 177.584 0.063 0.000 1.181 168 A CA 1.520 53.487 52.037 -0.117 0.000 0.623 168 A CB -0.853 18.040 19.000 -0.177 0.000 0.818 168 A HN 0.754 nan 8.150 nan 0.000 0.443 169 W N -0.294 120.951 121.300 -0.092 0.000 2.358 169 W HA -0.108 4.548 4.660 -0.008 0.000 0.303 169 W C 2.387 179.005 176.519 0.165 0.000 1.208 169 W CA 0.978 58.291 57.345 -0.053 0.000 1.274 169 W CB -1.308 27.881 29.460 -0.453 0.000 1.138 169 W HN 0.317 nan 8.180 nan 0.000 0.515 170 M N 0.183 119.969 119.600 0.311 0.000 2.117 170 M HA -0.146 4.326 4.480 -0.013 0.000 0.262 170 M C 2.419 179.021 176.300 0.503 0.000 1.065 170 M CA 2.169 57.792 55.300 0.539 0.000 1.114 170 M CB -0.870 31.831 32.600 0.169 0.000 1.361 170 M HN -0.063 nan 8.290 nan 0.000 0.408 171 A N -0.002 122.996 122.820 0.296 0.000 1.877 171 A HA -0.149 4.163 4.320 -0.013 0.000 0.216 171 A C 2.198 179.927 177.584 0.241 0.000 1.186 171 A CA 2.258 54.442 52.037 0.244 0.000 0.620 171 A CB -1.201 17.888 19.000 0.148 0.000 0.822 171 A HN 0.467 nan 8.150 nan 0.000 0.443 172 T N -1.684 113.025 114.554 0.258 0.000 2.746 172 T HA -0.176 4.166 4.350 -0.013 0.000 0.267 172 T C 1.792 176.636 174.700 0.239 0.000 1.039 172 T CA 1.679 63.915 62.100 0.228 0.000 1.142 172 T CB -0.434 68.589 68.868 0.259 0.000 0.866 172 T HN 0.548 nan 8.240 nan 0.000 0.444 173 Y N 1.255 121.721 120.300 0.277 0.000 2.181 173 Y HA -0.023 4.519 4.550 -0.014 0.000 0.288 173 Y C 2.208 178.125 175.900 0.029 0.000 1.146 173 Y CA 0.943 59.186 58.100 0.238 0.000 1.164 173 Y CB -0.318 38.349 38.460 0.345 0.000 0.982 173 Y HN 0.092 nan 8.280 nan 0.000 0.515 174 L N 0.050 121.359 121.223 0.144 0.000 2.012 174 L HA -0.321 4.011 4.340 -0.013 0.000 0.210 174 L C 2.069 178.929 176.870 -0.018 0.000 1.073 174 L CA 2.165 57.021 54.840 0.026 0.000 0.748 174 L CB -0.567 41.639 42.059 0.245 0.000 0.891 174 L HN 0.317 nan 8.230 nan 0.000 0.431 175 N N -0.052 118.667 118.700 0.030 0.000 2.043 175 N HA -0.209 4.523 4.740 -0.013 0.000 0.193 175 N C 1.418 176.845 175.510 -0.139 0.000 1.037 175 N CA 1.906 54.951 53.050 -0.008 0.000 0.851 175 N CB -0.012 38.491 38.487 0.028 0.000 1.027 175 N HN 0.313 nan 8.380 nan 0.000 0.422 176 D N -1.747 118.489 120.400 -0.274 0.000 2.271 176 D HA 0.001 4.633 4.640 -0.013 0.000 0.206 176 D C 0.844 176.656 176.300 -0.813 0.000 0.967 176 D CA 0.921 54.605 54.000 -0.526 0.000 0.867 176 D CB 0.050 40.469 40.800 -0.634 0.000 0.960 176 D HN 0.501 nan 8.370 nan 0.000 0.509 177 H N -1.214 117.543 119.070 -0.521 0.000 3.170 177 H HA 0.191 4.740 4.556 -0.011 0.000 0.264 177 H C 1.156 176.100 175.328 -0.639 0.000 1.113 177 H CA -0.103 55.537 56.048 -0.680 0.000 1.194 177 H CB 1.423 30.455 29.762 -1.216 0.000 1.553 177 H HN 0.007 nan 8.280 nan 0.000 0.538 178 L N 0.306 121.261 121.223 -0.447 0.000 2.586 178 L HA 0.148 4.479 4.340 -0.013 0.000 0.204 178 L C 2.377 179.140 176.870 -0.180 0.000 1.053 178 L CA 0.924 55.528 54.840 -0.394 0.000 0.856 178 L CB -0.391 41.382 42.059 -0.477 0.000 1.192 178 L HN 0.071 nan 8.230 nan 0.000 0.484 179 E N 0.307 120.439 120.200 -0.114 0.000 2.118 179 E HA -0.194 4.148 4.350 -0.013 0.000 0.195 179 E C -0.841 175.702 176.600 -0.095 0.000 0.992 179 E CA 1.502 57.865 56.400 -0.062 0.000 0.804 179 E CB -0.381 29.366 29.700 0.079 0.000 0.741 179 E HN 0.270 nan 8.360 nan 0.000 0.458 180 P HA -0.156 nan 4.420 nan 0.000 0.216 180 P C 0.568 177.820 177.300 -0.080 0.000 1.153 180 P CA 1.117 64.165 63.100 -0.087 0.000 0.848 180 P CB -0.282 31.363 31.700 -0.092 0.000 0.787 181 W N 0.421 121.566 121.300 -0.259 0.000 2.338 181 W HA -0.173 4.481 4.660 -0.012 0.000 0.304 181 W C 2.004 178.315 176.519 -0.347 0.000 1.212 181 W CA 1.370 58.539 57.345 -0.293 0.000 1.264 181 W CB -0.815 28.433 29.460 -0.352 0.000 1.142 181 W HN -0.205 nan 8.180 nan 0.000 0.512 182 I N 0.488 120.975 120.570 -0.138 0.000 2.163 182 I HA -0.371 3.791 4.170 -0.013 0.000 0.243 182 I C 2.466 178.361 176.117 -0.371 0.000 1.085 182 I CA 1.347 62.428 61.300 -0.366 0.000 1.347 182 I CB -0.639 37.066 38.000 -0.493 0.000 1.044 182 I HN 0.036 nan 8.210 nan 0.000 0.408 183 Q N 0.497 120.133 119.800 -0.274 0.000 2.364 183 Q HA -0.140 4.192 4.340 -0.013 0.000 0.207 183 Q C 1.416 177.295 176.000 -0.202 0.000 0.970 183 Q CA 1.068 56.760 55.803 -0.185 0.000 0.888 183 Q CB -0.163 28.513 28.738 -0.103 0.000 0.951 183 Q HN 0.633 nan 8.270 nan 0.000 0.469 184 E N -0.121 119.892 120.200 -0.312 0.000 2.481 184 E HA 0.092 4.434 4.350 -0.013 0.000 0.198 184 E C 0.292 176.643 176.600 -0.414 0.000 1.027 184 E CA -0.116 56.097 56.400 -0.311 0.000 0.900 184 E CB 0.400 29.929 29.700 -0.285 0.000 0.993 184 E HN 0.284 nan 8.360 nan 0.000 0.482 185 N N 0.279 118.639 118.700 -0.567 0.000 2.480 185 N HA 0.105 4.837 4.740 -0.013 0.000 0.281 185 N C 0.490 175.911 175.510 -0.147 0.000 1.381 185 N CA 0.349 53.055 53.050 -0.572 0.000 0.903 185 N CB 1.706 39.344 38.487 -1.416 0.000 1.274 185 N HN 0.222 nan 8.380 nan 0.000 0.505 186 G N 0.246 109.003 108.800 -0.072 0.000 2.213 186 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.226 186 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.226 186 G C 0.535 175.488 174.900 0.088 0.000 0.992 186 G CA 0.116 45.248 45.100 0.054 0.000 0.632 186 G HN 0.747 nan 8.290 nan 0.000 0.511 187 G N -1.264 107.568 108.800 0.054 0.000 2.750 187 G HA2 -0.177 3.775 3.960 -0.013 0.000 0.228 187 G HA3 -0.177 3.775 3.960 -0.013 0.000 0.228 187 G C 0.707 175.687 174.900 0.133 0.000 1.367 187 G CA 0.574 45.685 45.100 0.019 0.000 0.871 187 G HN 0.989 nan 8.290 nan 0.000 0.560 188 W N -0.537 120.902 121.300 0.233 0.000 2.402 188 W HA 0.046 4.698 4.660 -0.014 0.000 0.286 188 W C 2.445 179.070 176.519 0.177 0.000 1.221 188 W CA 0.952 58.435 57.345 0.231 0.000 1.257 188 W CB -0.068 29.496 29.460 0.173 0.000 1.120 188 W HN 0.580 nan 8.180 nan 0.000 0.551 189 D N -0.506 120.092 120.400 0.329 0.000 2.133 189 D HA -0.169 4.463 4.640 -0.013 0.000 0.195 189 D C 2.043 178.405 176.300 0.104 0.000 0.997 189 D CA 1.971 56.084 54.000 0.188 0.000 0.840 189 D CB -0.788 40.093 40.800 0.135 0.000 0.947 189 D HN 0.053 nan 8.370 nan 0.000 0.452 190 T N 0.280 114.886 114.554 0.087 0.000 2.777 190 T HA -0.136 4.206 4.350 -0.013 0.000 0.266 190 T C 1.679 176.233 174.700 -0.245 0.000 1.040 190 T CA 0.607 62.697 62.100 -0.017 0.000 1.141 190 T CB -0.442 68.490 68.868 0.107 0.000 0.868 190 T HN 0.130 nan 8.240 nan 0.000 0.444 191 F N 2.061 121.679 119.950 -0.553 0.000 2.091 191 F HA -0.172 4.347 4.527 -0.013 0.000 0.299 191 F C 2.209 177.943 175.800 -0.110 0.000 1.103 191 F CA 0.980 58.605 58.000 -0.624 0.000 1.228 191 F CB -0.714 38.018 39.000 -0.446 0.000 0.984 191 F HN -0.086 nan 8.300 nan 0.000 0.477 192 V N 0.663 120.533 119.914 -0.073 0.000 2.295 192 V HA -0.319 3.793 4.120 -0.013 0.000 0.246 192 V C 2.264 178.262 176.094 -0.160 0.000 1.049 192 V CA 2.372 64.609 62.300 -0.104 0.000 1.024 192 V CB -0.816 31.054 31.823 0.080 0.000 0.648 192 V HN 0.367 nan 8.190 nan 0.000 0.447 193 E N 0.057 120.187 120.200 -0.117 0.000 2.097 193 E HA -0.232 4.110 4.350 -0.013 0.000 0.196 193 E C 2.143 178.622 176.600 -0.201 0.000 1.000 193 E CA 1.504 57.831 56.400 -0.122 0.000 0.804 193 E CB -0.225 29.430 29.700 -0.075 0.000 0.740 193 E HN 0.528 nan 8.360 nan 0.000 0.454 194 L N -1.051 119.991 121.223 -0.301 0.000 2.209 194 L HA -0.071 4.261 4.340 -0.013 0.000 0.207 194 L C 1.495 177.977 176.870 -0.648 0.000 1.094 194 L CA 0.829 55.402 54.840 -0.445 0.000 0.790 194 L CB 0.013 41.775 42.059 -0.495 0.000 0.932 194 L HN 0.160 nan 8.230 nan 0.000 0.447 195 Y N -0.652 119.341 120.300 -0.511 0.000 2.426 195 Y HA 0.316 4.858 4.550 -0.013 0.000 0.249 195 Y C 1.587 177.302 175.900 -0.308 0.000 1.103 195 Y CA -0.542 57.289 58.100 -0.448 0.000 1.256 195 Y CB 0.115 38.143 38.460 -0.720 0.000 1.208 195 Y HN -0.033 nan 8.280 nan 0.000 0.519 196 G N -0.077 108.615 108.800 -0.180 0.000 2.569 196 G HA2 0.148 4.099 3.960 -0.013 0.000 0.249 196 G HA3 0.148 4.099 3.960 -0.013 0.000 0.249 196 G C 0.051 174.912 174.900 -0.065 0.000 1.216 196 G CA -0.161 44.884 45.100 -0.093 0.000 0.845 196 G HN 0.525 nan 8.290 nan 0.000 0.568 197 N N -0.467 118.212 118.700 -0.035 0.000 2.716 197 N HA -0.204 4.528 4.740 -0.013 0.000 0.250 197 N C -0.176 175.315 175.510 -0.032 0.000 1.033 197 N CA 1.005 54.034 53.050 -0.035 0.000 0.727 197 N CB -0.731 37.728 38.487 -0.047 0.000 0.950 197 N HN 0.612 nan 8.380 nan 0.000 0.541 198 N N 0.000 118.692 118.700 -0.014 0.000 1.763 198 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 198 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 198 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667