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 1yhu_1_E DATA FIRST_RESID 3 DATA SEQUENCE AcAMLERAKV KDEWAKAYGI GAARSKFGDA LWRNVFNYAP NARDIFESVN DATA SEQUENCE SKDMASPEFK AHIARVLGGL DRVISMLDNQ ATLDADLAHL KSQHDPRTID DATA SEQUENCE PVNFVVFRKA LIATVAGTFG VCFDVPAWQG cYNIIAKGIT GSDAA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.567 177.584 -0.028 0.000 1.274 3 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 4 c N 3.114 121.689 118.600 -0.042 0.000 3.287 4 c HA 0.724 5.294 4.570 -0.000 0.000 0.260 4 c C 0.826 174.877 174.090 -0.066 0.000 1.133 4 c CA 0.286 56.577 56.329 -0.065 0.000 1.402 4 c CB -1.246 41.217 42.510 -0.079 0.000 1.832 4 c HN 1.935 nan 8.230 nan 0.000 0.509 5 A N 4.232 127.017 122.820 -0.058 0.000 2.409 5 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 5 A C 1.220 178.768 177.584 -0.061 0.000 1.099 5 A CA 0.198 52.204 52.037 -0.051 0.000 0.789 5 A CB 0.114 19.089 19.000 -0.042 0.000 1.053 5 A HN 1.013 nan 8.150 nan 0.000 0.503 6 M N 0.257 119.826 119.600 -0.050 0.000 2.229 6 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 6 M C 1.453 177.720 176.300 -0.054 0.000 1.063 6 M CA 1.607 56.876 55.300 -0.051 0.000 1.114 6 M CB -0.858 31.719 32.600 -0.039 0.000 1.387 6 M HN 0.651 nan 8.290 nan 0.000 0.420 7 L N -0.525 120.669 121.223 -0.048 0.000 2.027 7 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 7 L C 2.272 179.102 176.870 -0.067 0.000 1.074 7 L CA 1.502 56.315 54.840 -0.046 0.000 0.745 7 L CB -0.985 41.054 42.059 -0.034 0.000 0.898 7 L HN 0.340 nan 8.230 nan 0.000 0.433 8 E N 0.112 120.265 120.200 -0.080 0.000 2.171 8 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 8 E C 2.296 178.797 176.600 -0.164 0.000 0.997 8 E CA 1.124 57.454 56.400 -0.116 0.000 0.810 8 E CB -0.113 29.521 29.700 -0.110 0.000 0.738 8 E HN 0.504 nan 8.360 nan 0.000 0.467 9 R N 0.604 121.019 120.500 -0.141 0.000 2.057 9 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 9 R C 2.535 178.754 176.300 -0.135 0.000 1.136 9 R CA 0.979 56.981 56.100 -0.163 0.000 0.952 9 R CB -0.449 29.776 30.300 -0.126 0.000 0.848 9 R HN 0.092 nan 8.270 nan 0.000 0.430 10 A N 1.946 124.713 122.820 -0.087 0.000 1.917 10 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 10 A C 2.136 179.686 177.584 -0.056 0.000 1.182 10 A CA 1.859 53.864 52.037 -0.054 0.000 0.633 10 A CB -0.447 18.534 19.000 -0.033 0.000 0.819 10 A HN 0.269 nan 8.150 nan 0.000 0.448 11 K N -0.536 119.814 120.400 -0.082 0.000 2.025 11 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 11 K C 1.843 178.358 176.600 -0.142 0.000 1.049 11 K CA 1.476 57.712 56.287 -0.084 0.000 0.933 11 K CB -0.269 32.175 32.500 -0.093 0.000 0.714 11 K HN 0.242 nan 8.250 nan 0.000 0.438 12 V N 2.253 121.993 119.914 -0.290 0.000 2.332 12 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 12 V C 2.178 178.125 176.094 -0.244 0.000 1.055 12 V CA 1.888 63.858 62.300 -0.548 0.000 1.038 12 V CB -0.491 30.821 31.823 -0.851 0.000 0.651 12 V HN 0.355 nan 8.190 nan 0.000 0.450 13 K N -0.298 120.025 120.400 -0.127 0.000 1.991 13 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 13 K C 2.013 178.709 176.600 0.159 0.000 1.049 13 K CA 1.766 58.080 56.287 0.045 0.000 0.932 13 K CB -0.606 31.907 32.500 0.021 0.000 0.717 13 K HN 0.385 nan 8.250 nan 0.000 0.441 14 D N 1.133 121.588 120.400 0.092 0.000 2.160 14 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 14 D C 1.924 178.340 176.300 0.193 0.000 1.003 14 D CA 1.547 55.623 54.000 0.126 0.000 0.846 14 D CB -0.119 40.737 40.800 0.093 0.000 0.949 14 D HN 0.311 nan 8.370 nan 0.000 0.446 15 E N -0.339 119.950 120.200 0.149 0.000 2.077 15 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 15 E C 2.165 178.971 176.600 0.343 0.000 0.989 15 E CA 0.442 56.884 56.400 0.070 0.000 0.800 15 E CB -0.311 29.227 29.700 -0.271 0.000 0.746 15 E HN 0.519 nan 8.360 nan 0.000 0.452 16 W N 1.961 123.463 121.300 0.336 0.000 2.318 16 W HA -0.276 4.384 4.660 -0.000 0.000 0.313 16 W C 2.172 178.812 176.519 0.202 0.000 1.221 16 W CA 1.783 59.335 57.345 0.345 0.000 1.266 16 W CB -0.246 29.378 29.460 0.272 0.000 1.150 16 W HN 0.053 nan 8.180 nan 0.000 0.496 17 A N 1.210 124.101 122.820 0.118 0.000 1.859 17 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 17 A C 1.914 179.453 177.584 -0.074 0.000 1.198 17 A CA 2.814 54.839 52.037 -0.021 0.000 0.629 17 A CB -1.192 17.876 19.000 0.113 0.000 0.830 17 A HN 0.300 nan 8.150 nan 0.000 0.446 18 K N -0.263 120.191 120.400 0.090 0.000 2.044 18 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 18 K C 2.054 178.668 176.600 0.025 0.000 1.049 18 K CA 1.829 58.186 56.287 0.116 0.000 0.927 18 K CB -0.537 32.172 32.500 0.349 0.000 0.713 18 K HN 0.400 nan 8.250 nan 0.000 0.443 19 A N -0.520 122.323 122.820 0.039 0.000 1.854 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 19 A C 2.121 179.411 177.584 -0.491 0.000 1.192 19 A CA 1.480 53.450 52.037 -0.111 0.000 0.611 19 A CB -1.107 17.884 19.000 -0.015 0.000 0.832 19 A HN 0.502 nan 8.150 nan 0.000 0.442 20 Y N 1.021 120.633 120.300 -1.148 0.000 2.365 20 Y HA 0.145 4.695 4.550 -0.000 0.000 0.287 20 Y C 1.455 176.963 175.900 -0.653 0.000 1.162 20 Y CA 0.950 58.218 58.100 -1.387 0.000 1.260 20 Y CB -0.964 36.407 38.460 -1.815 0.000 0.976 20 Y HN 0.687 nan 8.280 nan 0.000 0.548 21 G N -0.218 108.331 108.800 -0.419 0.000 2.698 21 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.233 21 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.233 21 G C 0.650 175.330 174.900 -0.367 0.000 1.352 21 G CA -0.019 44.892 45.100 -0.316 0.000 0.879 21 G HN 0.350 nan 8.290 nan 0.000 0.567 22 I N -0.171 120.245 120.570 -0.256 0.000 2.962 22 I HA 0.380 4.550 4.170 -0.000 0.000 0.246 22 I C 2.408 178.396 176.117 -0.216 0.000 1.091 22 I CA 1.247 62.418 61.300 -0.216 0.000 1.469 22 I CB -0.385 37.538 38.000 -0.128 0.000 1.324 22 I HN 0.782 nan 8.210 nan 0.000 0.461 23 G N -0.151 108.552 108.800 -0.161 0.000 2.443 23 G HA2 0.297 4.257 3.960 -0.000 0.000 0.188 23 G HA3 0.297 4.257 3.960 -0.000 0.000 0.188 23 G C 1.409 176.251 174.900 -0.096 0.000 1.654 23 G CA 0.638 45.664 45.100 -0.123 0.000 0.685 23 G HN 0.272 nan 8.290 nan 0.000 0.694 24 A N 0.777 123.560 122.820 -0.062 0.000 2.066 24 A HA 0.458 4.778 4.320 -0.000 0.000 0.218 24 A C 2.583 180.151 177.584 -0.028 0.000 1.157 24 A CA 1.969 53.986 52.037 -0.033 0.000 0.670 24 A CB -0.580 18.406 19.000 -0.022 0.000 0.804 24 A HN 0.955 nan 8.150 nan 0.000 0.453 25 A N 0.405 123.193 122.820 -0.054 0.000 1.972 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 25 A C 2.235 179.812 177.584 -0.011 0.000 1.169 25 A CA 1.375 53.389 52.037 -0.039 0.000 0.635 25 A CB -0.425 18.526 19.000 -0.081 0.000 0.810 25 A HN 0.570 nan 8.150 nan 0.000 0.446 26 R N -0.733 119.710 120.500 -0.096 0.000 2.073 26 R HA -0.092 4.247 4.340 -0.000 0.000 0.234 26 R C 2.593 178.991 176.300 0.164 0.000 1.134 26 R CA 1.434 57.501 56.100 -0.055 0.000 0.952 26 R CB -0.755 29.348 30.300 -0.328 0.000 0.850 26 R HN 0.526 nan 8.270 nan 0.000 0.433 27 S N 1.099 116.851 115.700 0.086 0.000 2.353 27 S HA -0.224 4.246 4.470 -0.000 0.000 0.222 27 S C 1.969 176.642 174.600 0.121 0.000 1.035 27 S CA 1.685 59.947 58.200 0.103 0.000 1.025 27 S CB -0.112 63.120 63.200 0.055 0.000 0.902 27 S HN 0.280 nan 8.310 nan 0.000 0.440 28 K N -0.537 119.919 120.400 0.093 0.000 2.034 28 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 28 K C 1.973 178.635 176.600 0.104 0.000 1.051 28 K CA 2.024 58.358 56.287 0.077 0.000 0.931 28 K CB -0.534 31.999 32.500 0.055 0.000 0.715 28 K HN 0.458 nan 8.250 nan 0.000 0.446 29 F N 0.922 120.880 119.950 0.013 0.000 2.065 29 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 29 F C 2.033 177.853 175.800 0.033 0.000 1.112 29 F CA 2.176 60.184 58.000 0.012 0.000 1.212 29 F CB -0.874 38.156 39.000 0.050 0.000 0.975 29 F HN 0.167 nan 8.300 nan 0.000 0.476 30 G N -0.152 108.839 108.800 0.319 0.000 2.476 30 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 30 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 30 G C 1.420 176.382 174.900 0.103 0.000 1.164 30 G CA 1.172 46.413 45.100 0.235 0.000 0.768 30 G HN 0.362 nan 8.290 nan 0.000 0.560 31 D N 0.841 121.288 120.400 0.079 0.000 2.149 31 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 31 D C 2.820 179.098 176.300 -0.037 0.000 0.990 31 D CA 1.198 55.236 54.000 0.063 0.000 0.839 31 D CB -0.336 40.497 40.800 0.056 0.000 0.948 31 D HN 0.315 nan 8.370 nan 0.000 0.460 32 A N 0.890 123.620 122.820 -0.150 0.000 1.855 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 32 A C 2.186 179.526 177.584 -0.407 0.000 1.191 32 A CA 1.079 52.958 52.037 -0.263 0.000 0.613 32 A CB -0.846 17.963 19.000 -0.318 0.000 0.829 32 A HN 0.246 nan 8.150 nan 0.000 0.442 33 L N -1.218 119.651 121.223 -0.590 0.000 1.971 33 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 33 L C 2.238 178.666 176.870 -0.738 0.000 1.072 33 L CA 2.263 56.642 54.840 -0.768 0.000 0.758 33 L CB -0.941 40.608 42.059 -0.850 0.000 0.889 33 L HN 0.580 nan 8.230 nan 0.000 0.433 34 W N 0.002 121.047 121.300 -0.425 0.000 2.402 34 W HA -0.108 4.552 4.660 -0.000 0.000 0.286 34 W C 2.902 179.128 176.519 -0.488 0.000 1.221 34 W CA 1.619 58.668 57.345 -0.492 0.000 1.257 34 W CB -0.275 28.974 29.460 -0.351 0.000 1.120 34 W HN 0.186 nan 8.180 nan 0.000 0.551 35 R N 0.888 121.308 120.500 -0.133 0.000 2.081 35 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 35 R C 1.628 177.810 176.300 -0.198 0.000 1.131 35 R CA 2.119 58.164 56.100 -0.092 0.000 0.960 35 R CB -0.728 29.526 30.300 -0.077 0.000 0.856 35 R HN 0.283 nan 8.270 nan 0.000 0.436 36 N N -0.425 118.037 118.700 -0.395 0.000 2.084 36 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 36 N C 1.815 176.931 175.510 -0.656 0.000 1.030 36 N CA 1.483 54.149 53.050 -0.640 0.000 0.849 36 N CB -0.026 37.948 38.487 -0.855 0.000 1.012 36 N HN -0.003 nan 8.380 nan 0.000 0.423 37 V N 1.066 120.612 119.914 -0.615 0.000 2.278 37 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 37 V C 1.673 177.793 176.094 0.044 0.000 1.062 37 V CA 1.758 63.813 62.300 -0.408 0.000 1.038 37 V CB -0.732 30.697 31.823 -0.657 0.000 0.646 37 V HN 0.353 nan 8.190 nan 0.000 0.447 38 F N -0.263 119.700 119.950 0.022 0.000 2.661 38 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 38 F C 2.164 178.000 175.800 0.060 0.000 1.137 38 F CA 0.661 58.712 58.000 0.085 0.000 1.454 38 F CB -0.235 38.819 39.000 0.091 0.000 1.103 38 F HN 0.280 nan 8.300 nan 0.000 0.577 39 N N -0.988 117.827 118.700 0.191 0.000 2.402 39 N HA -0.100 4.640 4.740 -0.000 0.000 0.174 39 N C 1.383 177.057 175.510 0.273 0.000 1.027 39 N CA 0.176 53.328 53.050 0.171 0.000 0.891 39 N CB 0.054 38.598 38.487 0.094 0.000 1.016 39 N HN 0.096 nan 8.380 nan 0.000 0.439 40 Y N 0.771 121.097 120.300 0.043 0.000 2.263 40 Y HA 0.167 4.717 4.550 -0.000 0.000 0.292 40 Y C 0.950 176.888 175.900 0.063 0.000 1.130 40 Y CA -0.021 58.093 58.100 0.023 0.000 1.179 40 Y CB -0.024 38.424 38.460 -0.020 0.000 0.998 40 Y HN -0.076 nan 8.280 nan 0.000 0.532 41 A N 0.441 123.435 122.820 0.290 0.000 3.127 41 A HA 0.370 4.689 4.320 -0.000 0.000 0.319 41 A C -1.857 175.862 177.584 0.224 0.000 1.104 41 A CA -0.991 51.182 52.037 0.227 0.000 0.802 41 A CB 0.305 19.451 19.000 0.243 0.000 1.193 41 A HN -0.034 nan 8.150 nan 0.000 0.479 42 P HA -0.180 nan 4.420 nan 0.000 0.220 42 P C 0.651 177.968 177.300 0.027 0.000 1.144 42 P CA 1.302 64.457 63.100 0.091 0.000 0.800 42 P CB 0.243 31.982 31.700 0.064 0.000 0.772 43 N N 0.136 118.873 118.700 0.061 0.000 2.409 43 N HA 0.010 4.750 4.740 -0.000 0.000 0.179 43 N C 1.767 177.310 175.510 0.054 0.000 1.032 43 N CA 0.976 54.048 53.050 0.037 0.000 0.898 43 N CB -0.798 37.719 38.487 0.051 0.000 0.971 43 N HN 0.092 nan 8.380 nan 0.000 0.441 44 A N 0.302 123.208 122.820 0.142 0.000 2.209 44 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 44 A C 2.095 179.821 177.584 0.237 0.000 1.158 44 A CA 0.594 52.792 52.037 0.268 0.000 0.742 44 A CB -0.329 18.954 19.000 0.470 0.000 0.790 44 A HN 0.176 nan 8.150 nan 0.000 0.472 45 R N 0.219 120.602 120.500 -0.195 0.000 2.066 45 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 45 R C 1.095 177.264 176.300 -0.219 0.000 1.131 45 R CA 1.652 57.315 56.100 -0.729 0.000 0.955 45 R CB -0.273 29.463 30.300 -0.939 0.000 0.851 45 R HN 0.463 nan 8.270 nan 0.000 0.432 46 D N 0.544 120.865 120.400 -0.133 0.000 2.271 46 D HA -0.186 4.454 4.640 -0.000 0.000 0.207 46 D C 1.796 178.064 176.300 -0.055 0.000 0.983 46 D CA 1.110 55.062 54.000 -0.081 0.000 0.878 46 D CB -0.082 40.682 40.800 -0.060 0.000 0.920 46 D HN 0.416 nan 8.370 nan 0.000 0.479 47 I N -0.141 120.406 120.570 -0.038 0.000 2.361 47 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 47 I C 1.086 176.994 176.117 -0.347 0.000 1.133 47 I CA 0.852 62.027 61.300 -0.208 0.000 1.413 47 I CB -0.179 37.621 38.000 -0.332 0.000 1.073 47 I HN -0.119 nan 8.210 nan 0.000 0.424 48 F N 1.140 121.086 119.950 -0.008 0.000 2.713 48 F HA 0.095 4.622 4.527 -0.000 0.000 0.294 48 F C 1.928 177.675 175.800 -0.088 0.000 1.152 48 F CA -0.307 57.670 58.000 -0.039 0.000 1.385 48 F CB -0.724 38.322 39.000 0.077 0.000 0.981 48 F HN 0.141 nan 8.300 nan 0.000 0.514 49 E N -0.895 119.314 120.200 0.015 0.000 2.338 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 49 E C 1.564 178.158 176.600 -0.010 0.000 1.007 49 E CA 1.215 57.604 56.400 -0.018 0.000 0.849 49 E CB -0.284 29.391 29.700 -0.043 0.000 0.774 49 E HN 0.245 nan 8.360 nan 0.000 0.506 50 S N 0.787 116.475 115.700 -0.020 0.000 2.442 50 S HA -0.096 4.374 4.470 -0.000 0.000 0.236 50 S C 1.626 176.227 174.600 0.002 0.000 1.007 50 S CA 1.182 59.369 58.200 -0.022 0.000 0.965 50 S CB 0.097 63.268 63.200 -0.050 0.000 0.773 50 S HN 0.454 nan 8.310 nan 0.000 0.504 51 V N -0.529 119.402 119.914 0.028 0.000 2.982 51 V HA 0.435 4.554 4.120 -0.000 0.000 0.368 51 V C 0.139 176.323 176.094 0.150 0.000 1.350 51 V CA -0.677 61.669 62.300 0.076 0.000 1.251 51 V CB -1.429 30.397 31.823 0.006 0.000 1.284 51 V HN 0.540 nan 8.190 nan 0.000 0.533 52 N N 1.712 120.450 118.700 0.064 0.000 2.688 52 N HA -0.240 4.499 4.740 -0.000 0.000 0.258 52 N C 1.194 176.665 175.510 -0.065 0.000 1.016 52 N CA 0.494 53.556 53.050 0.020 0.000 0.747 52 N CB -0.373 38.144 38.487 0.049 0.000 0.895 52 N HN 0.980 nan 8.380 nan 0.000 0.543 53 S N -0.729 114.876 115.700 -0.160 0.000 2.561 53 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 53 S C 1.665 176.048 174.600 -0.362 0.000 0.977 53 S CA 0.078 57.986 58.200 -0.487 0.000 0.926 53 S CB 0.328 63.327 63.200 -0.335 0.000 0.769 53 S HN 0.284 nan 8.310 nan 0.000 0.533 54 K N 1.781 122.063 120.400 -0.197 0.000 2.032 54 K HA -0.013 4.307 4.320 -0.000 0.000 0.209 54 K C 0.381 176.907 176.600 -0.124 0.000 1.048 54 K CA 1.289 57.492 56.287 -0.139 0.000 0.927 54 K CB -0.651 31.799 32.500 -0.083 0.000 0.712 54 K HN 0.481 nan 8.250 nan 0.000 0.441 55 D N 0.313 120.651 120.400 -0.104 0.000 2.473 55 D HA 0.100 4.740 4.640 -0.000 0.000 0.226 55 D C 0.570 176.833 176.300 -0.063 0.000 1.089 55 D CA -0.104 53.863 54.000 -0.056 0.000 0.883 55 D CB 0.623 41.417 40.800 -0.010 0.000 1.029 55 D HN -0.132 nan 8.370 nan 0.000 0.517 56 M N 2.629 122.176 119.600 -0.087 0.000 2.629 56 M HA -0.024 4.455 4.480 -0.000 0.000 0.257 56 M C 1.163 177.571 176.300 0.182 0.000 1.071 56 M CA 0.890 56.169 55.300 -0.035 0.000 1.077 56 M CB 0.316 32.922 32.600 0.010 0.000 1.423 56 M HN 0.439 nan 8.290 nan 0.000 0.508 57 A N -1.268 121.620 122.820 0.113 0.000 2.431 57 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 57 A C 0.848 178.495 177.584 0.104 0.000 1.230 57 A CA 0.009 52.114 52.037 0.113 0.000 0.928 57 A CB -0.209 18.832 19.000 0.069 0.000 1.006 57 A HN 0.429 nan 8.150 nan 0.000 0.520 58 S N 0.807 116.576 115.700 0.116 0.000 2.562 58 S HA 0.252 4.722 4.470 -0.000 0.000 0.281 58 S C -1.057 173.612 174.600 0.115 0.000 1.333 58 S CA -0.488 57.770 58.200 0.098 0.000 1.052 58 S CB 0.887 64.140 63.200 0.089 0.000 0.884 58 S HN 0.211 nan 8.310 nan 0.000 0.506 59 P HA -0.144 nan 4.420 nan 0.000 0.216 59 P C 0.947 178.294 177.300 0.078 0.000 1.150 59 P CA 1.314 64.454 63.100 0.066 0.000 0.837 59 P CB 0.047 31.776 31.700 0.048 0.000 0.786 60 E N -0.602 119.654 120.200 0.092 0.000 2.070 60 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 60 E C 1.854 178.542 176.600 0.148 0.000 1.004 60 E CA 1.266 57.728 56.400 0.103 0.000 0.805 60 E CB -1.174 28.586 29.700 0.099 0.000 0.744 60 E HN 0.240 nan 8.360 nan 0.000 0.451 61 F N 1.088 121.047 119.950 0.014 0.000 2.187 61 F HA 0.002 4.529 4.527 -0.000 0.000 0.295 61 F C 1.798 177.596 175.800 -0.003 0.000 1.091 61 F CA 1.195 59.197 58.000 0.002 0.000 1.308 61 F CB 0.061 39.047 39.000 -0.023 0.000 1.030 61 F HN -0.153 nan 8.300 nan 0.000 0.487 62 K N 0.049 120.448 120.400 -0.002 0.000 2.103 62 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 62 K C 2.251 178.783 176.600 -0.113 0.000 1.048 62 K CA 1.177 57.415 56.287 -0.082 0.000 0.930 62 K CB -0.502 32.011 32.500 0.021 0.000 0.716 62 K HN 0.330 nan 8.250 nan 0.000 0.444 63 A N 0.919 123.713 122.820 -0.044 0.000 1.908 63 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 63 A C 1.953 179.506 177.584 -0.052 0.000 1.181 63 A CA 2.004 54.031 52.037 -0.017 0.000 0.627 63 A CB -0.804 18.212 19.000 0.028 0.000 0.818 63 A HN 0.423 nan 8.150 nan 0.000 0.445 64 H N 0.244 119.185 119.070 -0.215 0.000 2.267 64 H HA -0.092 4.463 4.556 -0.000 0.000 0.297 64 H C 1.748 176.869 175.328 -0.345 0.000 1.080 64 H CA 2.119 58.000 56.048 -0.277 0.000 1.278 64 H CB -0.430 29.082 29.762 -0.416 0.000 1.365 64 H HN 0.398 nan 8.280 nan 0.000 0.489 65 I N 0.441 120.558 120.570 -0.755 0.000 2.145 65 I HA -0.373 3.797 4.170 -0.000 0.000 0.244 65 I C 2.764 178.783 176.117 -0.163 0.000 1.075 65 I CA 1.314 62.273 61.300 -0.569 0.000 1.332 65 I CB -0.800 36.935 38.000 -0.442 0.000 1.033 65 I HN 0.479 nan 8.210 nan 0.000 0.410 66 A N 0.868 123.626 122.820 -0.104 0.000 1.892 66 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 66 A C 2.432 180.042 177.584 0.043 0.000 1.188 66 A CA 1.848 53.902 52.037 0.027 0.000 0.631 66 A CB -0.656 18.359 19.000 0.026 0.000 0.822 66 A HN 0.352 nan 8.150 nan 0.000 0.447 67 R N -1.127 119.359 120.500 -0.023 0.000 2.073 67 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 67 R C 2.211 178.529 176.300 0.030 0.000 1.134 67 R CA 1.430 57.540 56.100 0.016 0.000 0.952 67 R CB -0.820 29.493 30.300 0.021 0.000 0.850 67 R HN 0.450 nan 8.270 nan 0.000 0.433 68 V N 1.494 121.378 119.914 -0.050 0.000 2.343 68 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 68 V C 2.020 178.206 176.094 0.153 0.000 1.051 68 V CA 1.637 63.981 62.300 0.075 0.000 1.036 68 V CB -0.270 31.630 31.823 0.128 0.000 0.654 68 V HN 0.291 nan 8.190 nan 0.000 0.451 69 L N 0.449 121.780 121.223 0.181 0.000 2.046 69 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 69 L C 2.732 179.679 176.870 0.128 0.000 1.077 69 L CA 1.765 56.721 54.840 0.193 0.000 0.747 69 L CB -1.338 40.884 42.059 0.272 0.000 0.896 69 L HN 0.512 nan 8.230 nan 0.000 0.432 70 G N -0.348 108.550 108.800 0.164 0.000 2.440 70 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 70 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 70 G C 1.549 176.511 174.900 0.104 0.000 1.154 70 G CA 0.799 45.999 45.100 0.165 0.000 0.767 70 G HN 0.496 nan 8.290 nan 0.000 0.552 71 G N 0.757 109.609 108.800 0.087 0.000 2.433 71 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 71 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 71 G C 1.782 176.676 174.900 -0.009 0.000 1.186 71 G CA 0.695 45.832 45.100 0.062 0.000 0.779 71 G HN 0.392 nan 8.290 nan 0.000 0.543 72 L N 0.257 121.459 121.223 -0.036 0.000 2.021 72 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 72 L C 2.648 179.278 176.870 -0.399 0.000 1.074 72 L CA 1.955 56.673 54.840 -0.204 0.000 0.760 72 L CB -0.284 41.652 42.059 -0.204 0.000 0.889 72 L HN 0.261 nan 8.230 nan 0.000 0.433 73 D N -0.023 120.239 120.400 -0.229 0.000 2.078 73 D HA -0.242 4.398 4.640 -0.000 0.000 0.193 73 D C 2.197 178.475 176.300 -0.037 0.000 0.990 73 D CA 1.786 55.748 54.000 -0.063 0.000 0.827 73 D CB -0.086 40.921 40.800 0.346 0.000 0.975 73 D HN 0.299 nan 8.370 nan 0.000 0.451 74 R N -0.017 120.496 120.500 0.022 0.000 2.170 74 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 74 R C 1.994 178.271 176.300 -0.038 0.000 1.145 74 R CA 1.438 57.548 56.100 0.016 0.000 0.984 74 R CB -0.611 29.711 30.300 0.036 0.000 0.869 74 R HN 0.167 nan 8.270 nan 0.000 0.455 75 V N 1.341 121.202 119.914 -0.088 0.000 2.331 75 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 75 V C 2.460 178.458 176.094 -0.160 0.000 1.034 75 V CA 1.456 63.689 62.300 -0.113 0.000 1.027 75 V CB -0.334 31.415 31.823 -0.123 0.000 0.667 75 V HN 0.248 nan 8.190 nan 0.000 0.457 76 I N 1.387 121.802 120.570 -0.259 0.000 2.151 76 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 76 I C 2.714 178.726 176.117 -0.174 0.000 1.080 76 I CA 2.090 63.207 61.300 -0.305 0.000 1.339 76 I CB -0.562 37.096 38.000 -0.569 0.000 1.039 76 I HN 0.503 nan 8.210 nan 0.000 0.409 77 S N 0.378 116.018 115.700 -0.100 0.000 2.440 77 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 77 S C 1.771 176.353 174.600 -0.030 0.000 1.010 77 S CA 1.000 59.193 58.200 -0.011 0.000 0.972 77 S CB -0.211 63.022 63.200 0.054 0.000 0.774 77 S HN 0.332 nan 8.310 nan 0.000 0.501 78 M N 0.695 120.262 119.600 -0.055 0.000 2.495 78 M HA 0.387 4.867 4.480 -0.000 0.000 0.237 78 M C 1.383 177.643 176.300 -0.066 0.000 1.131 78 M CA -0.010 55.260 55.300 -0.049 0.000 1.032 78 M CB -0.933 31.640 32.600 -0.044 0.000 1.513 78 M HN 0.353 nan 8.290 nan 0.000 0.488 79 L N 1.095 122.264 121.223 -0.091 0.000 2.189 79 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 79 L C 1.139 177.962 176.870 -0.078 0.000 1.097 79 L CA 1.147 55.926 54.840 -0.102 0.000 0.764 79 L CB -0.499 41.476 42.059 -0.140 0.000 0.900 79 L HN 0.373 nan 8.230 nan 0.000 0.436 80 D N -1.596 118.767 120.400 -0.061 0.000 2.538 80 D HA -0.041 4.599 4.640 -0.000 0.000 0.234 80 D C 0.142 176.419 176.300 -0.038 0.000 1.191 80 D CA -0.034 53.937 54.000 -0.047 0.000 0.828 80 D CB -0.551 40.227 40.800 -0.037 0.000 0.981 80 D HN 0.323 nan 8.370 nan 0.000 0.490 81 N N 0.528 119.203 118.700 -0.041 0.000 2.824 81 N HA -0.049 4.691 4.740 -0.000 0.000 0.224 81 N C 0.731 176.219 175.510 -0.038 0.000 1.418 81 N CA -0.239 52.790 53.050 -0.034 0.000 0.743 81 N CB 0.444 38.915 38.487 -0.028 0.000 1.395 81 N HN -0.227 nan 8.380 nan 0.000 0.548 82 Q N 0.892 120.668 119.800 -0.039 0.000 2.103 82 Q HA -0.281 4.059 4.340 -0.000 0.000 0.213 82 Q C 1.964 177.942 176.000 -0.036 0.000 1.008 82 Q CA 2.385 58.164 55.803 -0.041 0.000 0.879 82 Q CB -0.401 28.315 28.738 -0.038 0.000 0.946 82 Q HN 0.748 nan 8.270 nan 0.000 0.413 83 A N 0.571 123.373 122.820 -0.029 0.000 1.870 83 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 83 A C 2.367 179.935 177.584 -0.026 0.000 1.286 83 A CA 3.066 55.088 52.037 -0.025 0.000 0.682 83 A CB -1.430 17.557 19.000 -0.021 0.000 0.844 83 A HN 0.506 nan 8.150 nan 0.000 0.460 84 T N -0.199 114.339 114.554 -0.027 0.000 2.674 84 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 84 T C 1.863 176.545 174.700 -0.031 0.000 1.039 84 T CA 1.508 63.592 62.100 -0.027 0.000 1.150 84 T CB -0.563 68.290 68.868 -0.026 0.000 0.864 84 T HN 0.364 nan 8.240 nan 0.000 0.427 85 L N 1.988 123.188 121.223 -0.038 0.000 2.010 85 L HA -0.227 4.113 4.340 -0.000 0.000 0.219 85 L C 1.961 178.804 176.870 -0.045 0.000 1.077 85 L CA 2.028 56.838 54.840 -0.049 0.000 0.773 85 L CB -0.944 41.078 42.059 -0.062 0.000 0.892 85 L HN 0.172 nan 8.230 nan 0.000 0.436 86 D N -0.455 119.920 120.400 -0.041 0.000 2.104 86 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 86 D C 2.137 178.424 176.300 -0.022 0.000 0.994 86 D CA 1.732 55.709 54.000 -0.038 0.000 0.830 86 D CB -0.262 40.517 40.800 -0.035 0.000 0.959 86 D HN 0.542 nan 8.370 nan 0.000 0.452 87 A N 1.054 123.864 122.820 -0.015 0.000 1.883 87 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 87 A C 2.034 179.631 177.584 0.022 0.000 1.186 87 A CA 2.129 54.166 52.037 -0.001 0.000 0.624 87 A CB -0.629 18.364 19.000 -0.012 0.000 0.822 87 A HN 0.103 nan 8.150 nan 0.000 0.444 88 D N -0.370 120.035 120.400 0.009 0.000 2.117 88 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 88 D C 1.903 178.241 176.300 0.063 0.000 0.982 88 D CA 0.993 55.014 54.000 0.036 0.000 0.828 88 D CB -0.234 40.567 40.800 0.002 0.000 0.967 88 D HN 0.407 nan 8.370 nan 0.000 0.464 89 L N 0.138 121.364 121.223 0.006 0.000 2.046 89 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 89 L C 2.576 179.442 176.870 -0.007 0.000 1.077 89 L CA 1.258 56.083 54.840 -0.024 0.000 0.747 89 L CB -0.443 41.575 42.059 -0.069 0.000 0.896 89 L HN 0.016 nan 8.230 nan 0.000 0.432 90 A N -0.659 122.167 122.820 0.009 0.000 1.908 90 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 90 A C 2.094 179.711 177.584 0.055 0.000 1.181 90 A CA 2.175 54.221 52.037 0.016 0.000 0.627 90 A CB -0.892 18.120 19.000 0.020 0.000 0.818 90 A HN 0.539 nan 8.150 nan 0.000 0.445 91 H N -0.123 118.946 119.070 -0.002 0.000 2.290 91 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 91 H C 1.779 177.136 175.328 0.049 0.000 1.087 91 H CA 2.080 58.140 56.048 0.019 0.000 1.291 91 H CB -0.341 29.432 29.762 0.019 0.000 1.369 91 H HN 0.360 nan 8.280 nan 0.000 0.492 92 L N 0.180 121.446 121.223 0.071 0.000 2.079 92 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 92 L C 2.704 179.631 176.870 0.096 0.000 1.081 92 L CA 1.763 56.651 54.840 0.081 0.000 0.752 92 L CB -0.428 41.670 42.059 0.064 0.000 0.896 92 L HN 0.322 nan 8.230 nan 0.000 0.433 93 K N -0.167 120.233 120.400 -0.000 0.000 2.026 93 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 93 K C 2.251 178.857 176.600 0.010 0.000 1.048 93 K CA 1.749 58.025 56.287 -0.019 0.000 0.929 93 K CB -0.003 32.463 32.500 -0.057 0.000 0.713 93 K HN 0.139 nan 8.250 nan 0.000 0.439 94 S N 1.144 116.823 115.700 -0.035 0.000 2.387 94 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 94 S C 1.806 176.367 174.600 -0.065 0.000 1.035 94 S CA 1.433 59.597 58.200 -0.061 0.000 1.014 94 S CB -0.190 62.948 63.200 -0.104 0.000 0.836 94 S HN 0.421 nan 8.310 nan 0.000 0.466 95 Q N -0.650 119.105 119.800 -0.074 0.000 2.230 95 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 95 Q C 1.544 177.491 176.000 -0.089 0.000 0.963 95 Q CA 1.116 56.868 55.803 -0.086 0.000 0.866 95 Q CB -0.086 28.596 28.738 -0.094 0.000 0.931 95 Q HN 0.664 nan 8.270 nan 0.000 0.452 96 H N -0.315 118.747 119.070 -0.013 0.000 2.553 96 H HA 0.027 4.583 4.556 -0.000 0.000 0.276 96 H C 1.231 176.563 175.328 0.007 0.000 0.979 96 H CA 0.370 56.436 56.048 0.031 0.000 1.268 96 H CB 0.316 30.134 29.762 0.093 0.000 1.450 96 H HN 0.110 nan 8.280 nan 0.000 0.527 97 D N 0.946 121.400 120.400 0.090 0.000 2.126 97 D HA -0.142 4.498 4.640 -0.000 0.000 0.190 97 D C -0.479 175.833 176.300 0.020 0.000 1.001 97 D CA 1.476 55.496 54.000 0.034 0.000 0.841 97 D CB -1.225 39.577 40.800 0.004 0.000 0.949 97 D HN 0.399 nan 8.370 nan 0.000 0.446 98 P HA -0.069 nan 4.420 nan 0.000 0.228 98 P C 1.012 178.305 177.300 -0.012 0.000 1.151 98 P CA 0.892 63.986 63.100 -0.010 0.000 0.770 98 P CB 0.120 31.807 31.700 -0.022 0.000 0.786 99 R N -0.001 120.495 120.500 -0.006 0.000 2.299 99 R HA 0.041 4.381 4.340 -0.000 0.000 0.197 99 R C 0.396 176.701 176.300 0.008 0.000 0.971 99 R CA 0.872 56.963 56.100 -0.015 0.000 1.030 99 R CB -1.294 28.985 30.300 -0.034 0.000 0.932 99 R HN 0.217 nan 8.270 nan 0.000 0.477 100 T N -1.403 113.166 114.554 0.026 0.000 3.287 100 T HA -0.220 4.130 4.350 -0.000 0.000 0.428 100 T C 0.019 174.750 174.700 0.051 0.000 0.770 100 T CA 0.376 62.495 62.100 0.032 0.000 2.165 100 T CB -2.180 66.697 68.868 0.015 0.000 1.677 100 T HN 0.147 nan 8.240 nan 0.000 0.633 101 I N 1.157 121.784 120.570 0.095 0.000 2.359 101 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 101 I C 0.729 176.937 176.117 0.151 0.000 0.987 101 I CA -0.954 60.431 61.300 0.140 0.000 1.225 101 I CB 1.204 39.355 38.000 0.251 0.000 1.366 101 I HN 0.360 nan 8.210 nan 0.000 0.466 102 D N 9.188 129.672 120.400 0.140 0.000 2.382 102 D HA 0.042 4.682 4.640 -0.000 0.000 0.259 102 D C -1.260 175.160 176.300 0.200 0.000 1.224 102 D CA -1.979 52.101 54.000 0.133 0.000 0.894 102 D CB 1.130 41.998 40.800 0.113 0.000 1.127 102 D HN 0.284 nan 8.370 nan 0.000 0.487 103 P HA -0.179 nan 4.420 nan 0.000 0.222 103 P C 1.457 178.911 177.300 0.255 0.000 1.142 103 P CA 0.490 63.703 63.100 0.189 0.000 0.788 103 P CB 0.324 32.052 31.700 0.047 0.000 0.767 104 V N 0.581 120.613 119.914 0.196 0.000 2.490 104 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 104 V C 2.322 178.557 176.094 0.234 0.000 1.061 104 V CA 2.027 64.437 62.300 0.184 0.000 1.064 104 V CB -1.716 30.188 31.823 0.134 0.000 0.670 104 V HN 0.192 nan 8.190 nan 0.000 0.461 105 N N -0.289 118.568 118.700 0.261 0.000 2.149 105 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 105 N C 1.666 177.328 175.510 0.255 0.000 1.019 105 N CA 1.271 54.473 53.050 0.253 0.000 0.857 105 N CB -0.241 38.393 38.487 0.244 0.000 0.997 105 N HN 0.402 nan 8.380 nan 0.000 0.426 106 F N 0.399 120.471 119.950 0.203 0.000 2.408 106 F HA -0.087 4.439 4.527 -0.000 0.000 0.300 106 F C 1.998 177.998 175.800 0.333 0.000 1.090 106 F CA 0.511 58.657 58.000 0.243 0.000 1.427 106 F CB -0.131 38.953 39.000 0.140 0.000 1.070 106 F HN -0.109 nan 8.300 nan 0.000 0.549 107 V N -1.340 118.806 119.914 0.386 0.000 2.407 107 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 107 V C 2.256 178.469 176.094 0.198 0.000 1.041 107 V CA 1.168 63.636 62.300 0.279 0.000 1.040 107 V CB -0.562 31.381 31.823 0.201 0.000 0.671 107 V HN 0.095 nan 8.190 nan 0.000 0.455 108 V N -0.305 119.730 119.914 0.202 0.000 2.282 108 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 108 V C 2.180 178.360 176.094 0.144 0.000 1.057 108 V CA 2.591 65.002 62.300 0.184 0.000 1.032 108 V CB -0.792 31.158 31.823 0.213 0.000 0.645 108 V HN 0.512 nan 8.190 nan 0.000 0.447 109 F N 0.962 120.894 119.950 -0.029 0.000 2.025 109 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 109 F C 2.738 178.383 175.800 -0.258 0.000 1.132 109 F CA 2.535 60.434 58.000 -0.169 0.000 1.191 109 F CB -0.447 38.468 39.000 -0.143 0.000 0.963 109 F HN -0.059 nan 8.300 nan 0.000 0.481 110 R N 0.543 120.953 120.500 -0.150 0.000 2.134 110 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 110 R C 2.278 178.381 176.300 -0.328 0.000 1.143 110 R CA 2.080 57.766 56.100 -0.690 0.000 0.957 110 R CB -0.239 29.741 30.300 -0.533 0.000 0.867 110 R HN 0.189 nan 8.270 nan 0.000 0.441 111 K N 0.158 120.491 120.400 -0.113 0.000 1.991 111 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 111 K C 2.142 178.737 176.600 -0.008 0.000 1.049 111 K CA 1.596 57.883 56.287 0.001 0.000 0.932 111 K CB -0.768 31.787 32.500 0.091 0.000 0.717 111 K HN 0.326 nan 8.250 nan 0.000 0.441 112 A N 1.725 124.490 122.820 -0.092 0.000 1.917 112 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 112 A C 2.287 179.527 177.584 -0.573 0.000 1.182 112 A CA 1.591 53.327 52.037 -0.502 0.000 0.633 112 A CB -0.684 17.855 19.000 -0.767 0.000 0.819 112 A HN 0.242 nan 8.150 nan 0.000 0.448 113 L N -0.021 120.839 121.223 -0.603 0.000 1.994 113 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 113 L C 2.321 178.964 176.870 -0.379 0.000 1.071 113 L CA 1.838 56.383 54.840 -0.493 0.000 0.745 113 L CB -0.460 41.380 42.059 -0.364 0.000 0.892 113 L HN 0.465 nan 8.230 nan 0.000 0.431 114 I N -0.545 119.840 120.570 -0.309 0.000 2.118 114 I HA -0.404 3.766 4.170 -0.000 0.000 0.241 114 I C 2.593 178.398 176.117 -0.520 0.000 1.070 114 I CA 1.424 62.519 61.300 -0.340 0.000 1.327 114 I CB -0.755 37.177 38.000 -0.113 0.000 1.034 114 I HN 0.429 nan 8.210 nan 0.000 0.405 115 A N 0.592 123.206 122.820 -0.343 0.000 1.849 115 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 115 A C 2.380 179.727 177.584 -0.395 0.000 1.202 115 A CA 2.952 54.801 52.037 -0.313 0.000 0.629 115 A CB -1.387 17.491 19.000 -0.203 0.000 0.834 115 A HN 0.421 nan 8.150 nan 0.000 0.447 116 T N -0.397 113.893 114.554 -0.440 0.000 2.665 116 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 116 T C 1.869 176.404 174.700 -0.275 0.000 1.035 116 T CA 1.817 63.639 62.100 -0.464 0.000 1.151 116 T CB -0.578 67.838 68.868 -0.754 0.000 0.862 116 T HN 0.159 nan 8.240 nan 0.000 0.438 117 V N 1.407 121.168 119.914 -0.254 0.000 2.307 117 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 117 V C 2.878 178.757 176.094 -0.359 0.000 1.045 117 V CA 1.624 63.842 62.300 -0.136 0.000 1.024 117 V CB -1.182 30.425 31.823 -0.361 0.000 0.651 117 V HN 0.542 nan 8.190 nan 0.000 0.449 118 A N 0.560 122.801 122.820 -0.964 0.000 1.902 118 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 118 A C 2.405 179.801 177.584 -0.314 0.000 1.181 118 A CA 1.863 53.342 52.037 -0.930 0.000 0.623 118 A CB -1.254 16.950 19.000 -1.327 0.000 0.818 118 A HN 0.536 nan 8.150 nan 0.000 0.443 119 G N -1.534 107.087 108.800 -0.298 0.000 2.462 119 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 119 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 119 G C 1.458 176.310 174.900 -0.080 0.000 1.121 119 G CA 1.694 46.695 45.100 -0.165 0.000 0.758 119 G HN 0.458 nan 8.290 nan 0.000 0.559 120 T N -0.534 114.003 114.554 -0.029 0.000 3.033 120 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 120 T C 1.756 176.500 174.700 0.074 0.000 1.040 120 T CA 0.127 62.254 62.100 0.044 0.000 1.133 120 T CB -0.031 68.926 68.868 0.149 0.000 0.895 120 T HN 0.227 nan 8.240 nan 0.000 0.465 121 F N 1.898 121.833 119.950 -0.024 0.000 2.234 121 F HA 0.380 4.907 4.527 -0.000 0.000 0.296 121 F C 1.203 177.028 175.800 0.040 0.000 1.089 121 F CA 1.255 59.276 58.000 0.034 0.000 1.343 121 F CB -0.038 39.038 39.000 0.127 0.000 1.040 121 F HN 0.319 nan 8.300 nan 0.000 0.498 122 G N -0.659 108.224 108.800 0.138 0.000 2.423 122 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.684 122 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.684 122 G C 0.204 175.232 174.900 0.214 0.000 1.309 122 G CA -0.430 44.704 45.100 0.057 0.000 0.950 122 G HN 0.785 nan 8.290 nan 0.000 0.587 123 V N -2.223 117.768 119.914 0.128 0.000 2.944 123 V HA -0.157 3.963 4.120 -0.000 0.000 0.265 123 V C 2.488 178.725 176.094 0.239 0.000 1.125 123 V CA 2.571 64.965 62.300 0.155 0.000 1.145 123 V CB -1.548 30.328 31.823 0.089 0.000 0.725 123 V HN 1.213 nan 8.190 nan 0.000 0.510 124 C N -0.696 118.802 119.300 0.330 0.000 2.456 124 C HA 0.239 4.699 4.460 -0.000 0.000 0.279 124 C C 1.423 176.675 174.990 0.436 0.000 1.427 124 C CA -0.865 58.393 59.018 0.401 0.000 1.778 124 C CB -1.819 26.231 27.740 0.517 0.000 1.842 124 C HN 0.638 nan 8.230 nan 0.000 0.531 125 F N 3.184 123.330 119.950 0.326 0.000 2.579 125 F HA -0.028 4.498 4.527 -0.000 0.000 0.397 125 F C 0.618 176.461 175.800 0.072 0.000 1.027 125 F CA 0.616 58.649 58.000 0.056 0.000 1.217 125 F CB 0.267 39.275 39.000 0.014 0.000 0.986 125 F HN 0.182 nan 8.300 nan 0.000 0.551 126 D N 6.971 127.092 120.400 -0.466 0.000 2.494 126 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 126 D C 1.124 177.199 176.300 -0.374 0.000 1.153 126 D CA -0.086 53.758 54.000 -0.260 0.000 0.954 126 D CB 0.749 41.463 40.800 -0.144 0.000 1.034 126 D HN 0.442 nan 8.370 nan 0.000 0.518 127 V N 5.731 125.548 119.914 -0.161 0.000 2.231 127 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 127 V C -0.457 175.681 176.094 0.073 0.000 1.058 127 V CA 2.022 64.359 62.300 0.062 0.000 1.022 127 V CB -1.285 30.660 31.823 0.203 0.000 0.640 127 V HN 0.562 nan 8.190 nan 0.000 0.445 128 P HA -0.189 nan 4.420 nan 0.000 0.215 128 P C 1.654 178.968 177.300 0.022 0.000 1.157 128 P CA 2.425 65.551 63.100 0.043 0.000 0.868 128 P CB -0.158 31.556 31.700 0.024 0.000 0.788 129 A N -0.916 121.886 122.820 -0.031 0.000 1.940 129 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 129 A C 2.256 179.767 177.584 -0.121 0.000 1.176 129 A CA 1.611 53.590 52.037 -0.096 0.000 0.631 129 A CB -1.922 16.985 19.000 -0.155 0.000 0.814 129 A HN 0.195 nan 8.150 nan 0.000 0.446 130 W N -0.024 121.170 121.300 -0.177 0.000 2.379 130 W HA -0.118 4.542 4.660 -0.000 0.000 0.307 130 W C 2.767 179.324 176.519 0.063 0.000 1.200 130 W CA 1.643 58.938 57.345 -0.083 0.000 1.297 130 W CB -0.352 29.020 29.460 -0.147 0.000 1.140 130 W HN 0.432 nan 8.180 nan 0.000 0.507 131 Q N -0.582 119.390 119.800 0.287 0.000 2.096 131 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 131 Q C 2.463 178.581 176.000 0.196 0.000 0.982 131 Q CA 1.546 57.498 55.803 0.250 0.000 0.850 131 Q CB -0.983 27.861 28.738 0.176 0.000 0.901 131 Q HN 0.410 nan 8.270 nan 0.000 0.422 132 G N 0.643 109.502 108.800 0.098 0.000 2.480 132 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 132 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 132 G C 1.477 176.384 174.900 0.012 0.000 1.200 132 G CA 1.125 46.249 45.100 0.041 0.000 0.782 132 G HN 0.410 nan 8.290 nan 0.000 0.554 133 c N -0.631 117.942 118.600 -0.046 0.000 2.432 133 c HA 0.067 4.637 4.570 -0.000 0.000 0.282 133 c C 2.375 176.424 174.090 -0.067 0.000 1.388 133 c CA 0.420 56.682 56.329 -0.112 0.000 1.777 133 c CB -1.243 41.123 42.510 -0.240 0.000 1.882 133 c HN 0.542 nan 8.230 nan 0.000 0.520 134 Y N 3.051 123.326 120.300 -0.041 0.000 2.181 134 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 134 Y C 2.160 178.085 175.900 0.042 0.000 1.146 134 Y CA 1.818 59.947 58.100 0.048 0.000 1.164 134 Y CB -0.588 37.990 38.460 0.197 0.000 0.982 134 Y HN 0.257 nan 8.280 nan 0.000 0.515 135 N N 0.618 119.337 118.700 0.031 0.000 2.166 135 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 135 N C 1.781 177.197 175.510 -0.156 0.000 1.019 135 N CA 1.571 54.587 53.050 -0.056 0.000 0.856 135 N CB -0.403 38.120 38.487 0.060 0.000 0.993 135 N HN 0.348 nan 8.380 nan 0.000 0.426 136 I N 1.220 121.710 120.570 -0.132 0.000 2.248 136 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 136 I C 2.038 178.043 176.117 -0.188 0.000 1.107 136 I CA 0.944 62.161 61.300 -0.137 0.000 1.373 136 I CB -0.865 37.062 38.000 -0.122 0.000 1.055 136 I HN 0.128 nan 8.210 nan 0.000 0.418 137 I N 0.460 120.872 120.570 -0.265 0.000 2.277 137 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 137 I C 2.738 178.650 176.117 -0.342 0.000 1.094 137 I CA 1.066 62.189 61.300 -0.294 0.000 1.393 137 I CB -0.517 37.286 38.000 -0.328 0.000 1.078 137 I HN 0.077 nan 8.210 nan 0.000 0.417 138 A N 1.151 123.685 122.820 -0.476 0.000 1.908 138 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 138 A C 2.267 179.656 177.584 -0.325 0.000 1.181 138 A CA 2.251 54.054 52.037 -0.390 0.000 0.627 138 A CB -0.517 18.309 19.000 -0.289 0.000 0.818 138 A HN 0.275 nan 8.150 nan 0.000 0.445 139 K N -0.086 120.175 120.400 -0.231 0.000 1.991 139 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 139 K C 1.968 178.454 176.600 -0.190 0.000 1.049 139 K CA 2.148 58.328 56.287 -0.177 0.000 0.932 139 K CB -1.263 31.163 32.500 -0.123 0.000 0.717 139 K HN 0.287 nan 8.250 nan 0.000 0.441 140 G N 0.608 109.301 108.800 -0.179 0.000 2.475 140 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 140 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 140 G C 1.599 176.389 174.900 -0.182 0.000 1.125 140 G CA 1.280 46.287 45.100 -0.155 0.000 0.755 140 G HN 0.392 nan 8.290 nan 0.000 0.565 141 I N 0.684 121.096 120.570 -0.264 0.000 2.584 141 I HA 0.028 4.198 4.170 -0.000 0.000 0.255 141 I C 1.453 177.334 176.117 -0.392 0.000 1.145 141 I CA 1.438 62.543 61.300 -0.325 0.000 1.462 141 I CB 0.191 37.937 38.000 -0.423 0.000 1.102 141 I HN 0.271 nan 8.210 nan 0.000 0.433 142 T N -1.822 112.466 114.554 -0.443 0.000 3.866 142 T HA 0.318 4.668 4.350 -0.000 0.000 0.241 142 T C 0.739 175.293 174.700 -0.243 0.000 1.017 142 T CA -0.440 61.427 62.100 -0.389 0.000 1.300 142 T CB -0.012 68.479 68.868 -0.628 0.000 0.968 142 T HN 0.272 nan 8.240 nan 0.000 0.595 143 G N 1.375 110.069 108.800 -0.176 0.000 2.780 143 G HA2 0.055 4.015 3.960 -0.000 0.000 0.334 143 G HA3 0.055 4.015 3.960 -0.000 0.000 0.334 143 G C 0.292 175.134 174.900 -0.097 0.000 0.244 143 G CA 0.699 45.727 45.100 -0.120 0.000 1.197 143 G HN 0.631 nan 8.290 nan 0.000 0.369 144 S N 0.694 116.337 115.700 -0.095 0.000 4.400 144 S HA 0.332 4.802 4.470 -0.000 0.000 0.209 144 S C 1.871 176.450 174.600 -0.035 0.000 1.056 144 S CA 0.549 58.714 58.200 -0.059 0.000 1.814 144 S CB 0.177 63.344 63.200 -0.056 0.000 0.808 144 S HN 0.632 nan 8.310 nan 0.000 0.749 145 D N 1.518 121.909 120.400 -0.015 0.000 2.088 145 D HA 0.138 4.778 4.640 -0.000 0.000 0.196 145 D C 0.862 177.157 176.300 -0.009 0.000 0.983 145 D CA 1.517 55.516 54.000 -0.002 0.000 0.846 145 D CB -0.125 40.685 40.800 0.017 0.000 0.992 145 D HN 0.464 nan 8.370 nan 0.000 0.448 146 A N -1.013 121.805 122.820 -0.003 0.000 2.653 146 A HA 0.724 5.044 4.320 -0.000 0.000 0.231 146 A C 0.124 177.705 177.584 -0.005 0.000 1.146 146 A CA 0.143 52.175 52.037 -0.010 0.000 1.024 146 A CB 0.337 19.340 19.000 0.004 0.000 1.202 146 A HN 0.599 nan 8.150 nan 0.000 0.543 147 A N 0.000 122.824 122.820 0.007 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.059 52.037 0.036 0.000 0.836 147 A CB 0.000 19.088 19.000 0.148 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486