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 1cd3_1_4 DATA FIRST_RESID 7 DATA SEQUENCE QSVRFQTALA SIKLIQASAV LDLTEDDFDF LTSNKVWIAT DRSRARRCVE DATA SEQUENCE ACVYGTLDFV GYPRFPAPVE FIAAVIAYYV HPVNIQTACL IMEGAEFTEN DATA SEQUENCE IINGVERPVK AAELFAFTLR VRAGNTDVLT DAEENVRQKL RAEGVM 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.967 176.000 -0.056 0.000 1.003 7 Q CA 0.000 55.766 55.803 -0.061 0.000 1.022 7 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 8 S N 0.877 116.555 115.700 -0.035 0.000 2.530 8 S HA 0.775 5.245 4.470 -0.000 0.000 0.322 8 S C -0.503 174.088 174.600 -0.015 0.000 1.085 8 S CA -0.362 57.827 58.200 -0.018 0.000 1.096 8 S CB 0.747 63.953 63.200 0.011 0.000 0.988 8 S HN 0.364 nan 8.310 nan 0.000 0.466 9 V N 5.021 124.922 119.914 -0.021 0.000 2.559 9 V HA 0.535 4.655 4.120 -0.000 0.000 0.289 9 V C -0.080 176.016 176.094 0.003 0.000 1.036 9 V CA -1.147 61.154 62.300 0.003 0.000 0.887 9 V CB 1.215 33.057 31.823 0.033 0.000 1.022 9 V HN 0.754 nan 8.190 nan 0.000 0.442 10 R N 2.206 122.721 120.500 0.024 0.000 2.504 10 R HA 0.061 4.401 4.340 -0.000 0.000 0.291 10 R C 1.143 177.456 176.300 0.022 0.000 0.974 10 R CA 0.019 56.154 56.100 0.058 0.000 1.077 10 R CB 0.299 30.637 30.300 0.065 0.000 0.926 10 R HN 0.894 nan 8.270 nan 0.000 0.407 11 F N 2.965 122.838 119.950 -0.127 0.000 2.135 11 F HA -0.397 4.130 4.527 0.000 0.000 0.300 11 F C 2.399 178.020 175.800 -0.298 0.000 1.074 11 F CA 2.148 59.984 58.000 -0.274 0.000 1.262 11 F CB 0.046 38.695 39.000 -0.585 0.000 1.013 11 F HN 0.567 nan 8.300 nan 0.000 0.489 12 Q N 0.179 119.933 119.800 -0.076 0.000 1.967 12 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 12 Q C 2.328 178.140 176.000 -0.314 0.000 0.985 12 Q CA 3.007 58.714 55.803 -0.160 0.000 0.839 12 Q CB -0.719 28.035 28.738 0.026 0.000 0.906 12 Q HN 0.590 nan 8.270 nan 0.000 0.423 13 T N -0.820 113.624 114.554 -0.184 0.000 2.849 13 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 13 T C 1.906 176.446 174.700 -0.266 0.000 1.066 13 T CA 1.398 63.386 62.100 -0.185 0.000 1.130 13 T CB -0.494 68.327 68.868 -0.078 0.000 0.864 13 T HN 0.373 nan 8.240 nan 0.000 0.481 14 A N 2.460 125.093 122.820 -0.312 0.000 1.859 14 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 14 A C 2.373 179.606 177.584 -0.587 0.000 1.198 14 A CA 1.760 53.539 52.037 -0.430 0.000 0.629 14 A CB -1.122 17.587 19.000 -0.485 0.000 0.830 14 A HN 0.532 nan 8.150 nan 0.000 0.446 15 L N -0.964 119.832 121.223 -0.711 0.000 1.952 15 L HA -0.334 4.006 4.340 -0.000 0.000 0.231 15 L C 3.095 179.643 176.870 -0.537 0.000 1.088 15 L CA 1.747 56.145 54.840 -0.738 0.000 0.802 15 L CB -1.044 40.360 42.059 -1.092 0.000 0.903 15 L HN 0.479 nan 8.230 nan 0.000 0.439 16 A N -1.070 121.330 122.820 -0.700 0.000 2.009 16 A HA -0.289 4.031 4.320 -0.000 0.000 0.222 16 A C 2.470 179.951 177.584 -0.172 0.000 1.175 16 A CA 2.501 54.313 52.037 -0.375 0.000 0.651 16 A CB -0.742 18.098 19.000 -0.267 0.000 0.815 16 A HN 0.482 nan 8.150 nan 0.000 0.459 17 S N -0.983 114.595 115.700 -0.204 0.000 2.329 17 S HA -0.065 4.405 4.470 -0.000 0.000 0.215 17 S C 1.804 176.324 174.600 -0.133 0.000 1.031 17 S CA 1.125 59.246 58.200 -0.132 0.000 0.985 17 S CB -0.404 62.724 63.200 -0.120 0.000 0.917 17 S HN 0.436 nan 8.310 nan 0.000 0.441 18 I N 1.957 122.388 120.570 -0.231 0.000 2.181 18 I HA -0.270 3.900 4.170 -0.000 0.000 0.247 18 I C 2.391 178.464 176.117 -0.074 0.000 1.081 18 I CA 1.597 62.778 61.300 -0.199 0.000 1.340 18 I CB -0.208 37.614 38.000 -0.297 0.000 1.036 18 I HN 0.250 nan 8.210 nan 0.000 0.417 19 K N 0.118 120.534 120.400 0.026 0.000 2.007 19 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 19 K C 2.163 178.769 176.600 0.010 0.000 1.047 19 K CA 1.201 57.519 56.287 0.052 0.000 0.937 19 K CB -0.315 32.339 32.500 0.257 0.000 0.718 19 K HN 0.163 nan 8.250 nan 0.000 0.438 20 L N 1.236 122.463 121.223 0.007 0.000 2.270 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.217 20 L C 1.205 178.064 176.870 -0.019 0.000 1.107 20 L CA 1.694 56.536 54.840 0.004 0.000 0.772 20 L CB -0.043 42.013 42.059 -0.005 0.000 0.902 20 L HN 0.239 nan 8.230 nan 0.000 0.439 21 I N -0.740 119.802 120.570 -0.047 0.000 3.658 21 I HA 0.146 4.316 4.170 -0.000 0.000 0.328 21 I C 0.234 176.282 176.117 -0.115 0.000 1.567 21 I CA -0.127 61.135 61.300 -0.063 0.000 1.078 21 I CB -0.014 37.956 38.000 -0.050 0.000 1.267 21 I HN 0.175 nan 8.210 nan 0.000 0.495 22 Q N 1.903 121.616 119.800 -0.146 0.000 2.363 22 Q HA -0.225 4.115 4.340 -0.000 0.000 0.294 22 Q C 0.335 176.121 176.000 -0.356 0.000 1.219 22 Q CA 0.661 56.275 55.803 -0.315 0.000 0.955 22 Q CB -0.094 28.469 28.738 -0.293 0.000 1.056 22 Q HN 0.572 nan 8.270 nan 0.000 0.297 23 A N 2.106 124.724 122.820 -0.337 0.000 3.113 23 A HA 0.263 4.583 4.320 -0.000 0.000 0.307 23 A C 1.196 178.628 177.584 -0.255 0.000 1.025 23 A CA 0.250 52.142 52.037 -0.242 0.000 1.012 23 A CB 0.346 19.266 19.000 -0.133 0.000 1.085 23 A HN 0.767 nan 8.150 nan 0.000 0.519 24 S N 1.098 116.536 115.700 -0.437 0.000 2.399 24 S HA -0.308 4.162 4.470 -0.000 0.000 0.235 24 S C 2.086 176.625 174.600 -0.101 0.000 1.063 24 S CA 2.360 60.391 58.200 -0.282 0.000 1.070 24 S CB -0.523 62.486 63.200 -0.318 0.000 0.904 24 S HN 1.442 nan 8.310 nan 0.000 0.456 25 A N 1.164 123.922 122.820 -0.104 0.000 1.903 25 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 25 A C 2.521 180.102 177.584 -0.005 0.000 1.191 25 A CA 2.121 54.132 52.037 -0.043 0.000 0.638 25 A CB -1.480 17.494 19.000 -0.043 0.000 0.823 25 A HN 0.634 nan 8.150 nan 0.000 0.451 26 V N 0.260 120.171 119.914 -0.005 0.000 2.317 26 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 26 V C 1.959 178.089 176.094 0.060 0.000 1.065 26 V CA 1.854 64.189 62.300 0.057 0.000 1.049 26 V CB -0.711 31.137 31.823 0.041 0.000 0.651 26 V HN 0.462 nan 8.190 nan 0.000 0.450 27 L N -0.646 120.594 121.223 0.028 0.000 2.822 27 L HA 0.321 4.661 4.340 -0.000 0.000 0.153 27 L C 0.217 177.119 176.870 0.054 0.000 1.695 27 L CA 0.079 54.952 54.840 0.055 0.000 2.336 27 L CB -0.350 41.761 42.059 0.087 0.000 2.854 27 L HN 0.114 nan 8.230 nan 0.000 0.610 28 D N 0.451 120.888 120.400 0.061 0.000 2.945 28 D HA 0.450 5.090 4.640 -0.000 0.000 0.340 28 D C -1.045 175.283 176.300 0.047 0.000 1.240 28 D CA 0.072 54.100 54.000 0.046 0.000 0.749 28 D CB 0.909 41.734 40.800 0.043 0.000 1.217 28 D HN 0.122 nan 8.370 nan 0.000 0.514 29 L N 0.467 121.725 121.223 0.058 0.000 2.381 29 L HA 0.376 4.716 4.340 -0.000 0.000 0.268 29 L C 0.787 177.696 176.870 0.064 0.000 0.997 29 L CA -0.833 54.051 54.840 0.072 0.000 0.818 29 L CB 2.047 44.187 42.059 0.136 0.000 1.310 29 L HN -0.082 nan 8.230 nan 0.000 0.416 30 T N -1.953 112.639 114.554 0.064 0.000 2.901 30 T HA 0.114 4.464 4.350 -0.000 0.000 0.301 30 T C 1.011 175.765 174.700 0.091 0.000 1.012 30 T CA -0.161 61.974 62.100 0.058 0.000 1.135 30 T CB 0.749 69.651 68.868 0.056 0.000 0.936 30 T HN 0.787 nan 8.240 nan 0.000 0.539 31 E N 2.143 122.379 120.200 0.059 0.000 2.149 31 E HA -0.301 4.049 4.350 -0.000 0.000 0.215 31 E C 1.504 178.196 176.600 0.154 0.000 1.055 31 E CA 2.566 59.010 56.400 0.074 0.000 0.870 31 E CB 0.014 29.735 29.700 0.034 0.000 0.764 31 E HN 0.812 nan 8.360 nan 0.000 0.463 32 D N 0.212 120.686 120.400 0.123 0.000 2.088 32 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 32 D C 1.628 178.046 176.300 0.197 0.000 0.992 32 D CA 1.259 55.345 54.000 0.143 0.000 0.831 32 D CB -0.662 40.203 40.800 0.108 0.000 0.973 32 D HN 0.159 nan 8.370 nan 0.000 0.447 33 D N 0.363 120.865 120.400 0.170 0.000 2.303 33 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 33 D C 1.820 178.177 176.300 0.096 0.000 1.011 33 D CA 0.833 54.907 54.000 0.124 0.000 0.860 33 D CB -0.841 39.995 40.800 0.060 0.000 0.961 33 D HN 0.152 nan 8.370 nan 0.000 0.453 34 F N 1.172 121.117 119.950 -0.008 0.000 2.087 34 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 34 F C 2.139 177.952 175.800 0.021 0.000 1.100 34 F CA 2.305 60.287 58.000 -0.030 0.000 1.226 34 F CB -0.438 38.528 39.000 -0.057 0.000 0.983 34 F HN -0.068 nan 8.300 nan 0.000 0.479 35 D N -0.400 120.131 120.400 0.218 0.000 2.088 35 D HA -0.300 4.340 4.640 -0.000 0.000 0.191 35 D C 2.328 178.711 176.300 0.138 0.000 0.992 35 D CA 2.041 56.126 54.000 0.142 0.000 0.831 35 D CB -0.639 40.268 40.800 0.179 0.000 0.973 35 D HN 0.422 nan 8.370 nan 0.000 0.447 36 F N 0.711 120.671 119.950 0.016 0.000 2.085 36 F HA -0.308 4.219 4.527 0.000 0.000 0.299 36 F C 2.038 177.907 175.800 0.114 0.000 1.096 36 F CA 0.959 58.981 58.000 0.037 0.000 1.227 36 F CB -0.222 38.771 39.000 -0.013 0.000 0.983 36 F HN 0.073 nan 8.300 nan 0.000 0.482 37 L N 0.666 121.892 121.223 0.004 0.000 1.994 37 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 37 L C 2.648 179.596 176.870 0.131 0.000 1.071 37 L CA 2.350 57.174 54.840 -0.027 0.000 0.745 37 L CB -0.786 41.132 42.059 -0.236 0.000 0.892 37 L HN 0.435 nan 8.230 nan 0.000 0.431 38 T N -2.900 111.562 114.554 -0.154 0.000 3.129 38 T HA 0.007 4.357 4.350 -0.000 0.000 0.251 38 T C 1.120 175.820 174.700 -0.000 0.000 1.117 38 T CA 0.346 62.351 62.100 -0.159 0.000 1.034 38 T CB -0.328 68.227 68.868 -0.522 0.000 0.968 38 T HN 0.451 nan 8.240 nan 0.000 0.526 39 S N 1.976 117.722 115.700 0.076 0.000 2.606 39 S HA 0.101 4.571 4.470 -0.000 0.000 0.257 39 S C 0.859 175.415 174.600 -0.072 0.000 1.327 39 S CA 0.094 58.325 58.200 0.050 0.000 0.984 39 S CB 0.202 63.468 63.200 0.110 0.000 0.941 39 S HN 0.731 nan 8.310 nan 0.000 0.576 40 N N -0.654 117.912 118.700 -0.224 0.000 2.203 40 N HA 0.167 4.907 4.740 -0.000 0.000 0.207 40 N C -0.777 174.512 175.510 -0.368 0.000 1.130 40 N CA -0.751 51.907 53.050 -0.653 0.000 0.861 40 N CB 0.031 38.158 38.487 -0.600 0.000 1.005 40 N HN 0.510 nan 8.380 nan 0.000 0.507 41 K N 0.760 121.075 120.400 -0.142 0.000 2.276 41 K HA 0.262 4.582 4.320 -0.000 0.000 0.283 41 K C -0.347 176.253 176.600 -0.000 0.000 1.044 41 K CA -0.785 55.466 56.287 -0.061 0.000 0.944 41 K CB 2.136 34.625 32.500 -0.018 0.000 1.012 41 K HN -0.152 nan 8.250 nan 0.000 0.472 42 V N 3.215 123.124 119.914 -0.008 0.000 2.694 42 V HA -0.096 4.024 4.120 -0.000 0.000 0.306 42 V C -0.178 176.037 176.094 0.201 0.000 1.054 42 V CA 0.191 62.513 62.300 0.036 0.000 1.161 42 V CB -0.133 31.701 31.823 0.018 0.000 0.916 42 V HN 0.597 nan 8.190 nan 0.000 0.490 43 W N 6.150 127.459 121.300 0.015 0.000 2.419 43 W HA 0.446 5.106 4.660 -0.000 0.000 0.312 43 W C 0.096 176.622 176.519 0.012 0.000 1.323 43 W CA -0.970 56.398 57.345 0.039 0.000 1.293 43 W CB -0.259 29.266 29.460 0.108 0.000 1.324 43 W HN 0.339 nan 8.180 nan 0.000 0.512 44 I N 2.717 123.391 120.570 0.173 0.000 2.664 44 I HA 0.248 4.418 4.170 -0.000 0.000 0.308 44 I C 1.648 177.812 176.117 0.077 0.000 0.984 44 I CA -0.390 60.965 61.300 0.091 0.000 1.213 44 I CB 0.868 38.886 38.000 0.029 0.000 1.379 44 I HN 0.531 nan 8.210 nan 0.000 0.501 45 A N 2.290 125.145 122.820 0.058 0.000 1.894 45 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 45 A C 2.205 179.805 177.584 0.028 0.000 1.237 45 A CA 3.071 55.135 52.037 0.045 0.000 0.660 45 A CB -1.698 17.320 19.000 0.030 0.000 0.835 45 A HN 0.903 nan 8.150 nan 0.000 0.461 46 T N -2.915 111.644 114.554 0.008 0.000 3.077 46 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 46 T C 0.977 175.662 174.700 -0.024 0.000 1.146 46 T CA 1.632 63.726 62.100 -0.009 0.000 1.091 46 T CB -0.416 68.438 68.868 -0.022 0.000 0.892 46 T HN 0.513 nan 8.240 nan 0.000 0.533 47 D N 0.642 121.028 120.400 -0.024 0.000 2.323 47 D HA 0.131 4.771 4.640 -0.000 0.000 0.218 47 D C 2.151 178.429 176.300 -0.036 0.000 0.973 47 D CA 0.075 54.043 54.000 -0.054 0.000 0.890 47 D CB -0.254 40.474 40.800 -0.121 0.000 1.011 47 D HN 0.335 nan 8.370 nan 0.000 0.499 48 R N 0.868 121.360 120.500 -0.012 0.000 2.316 48 R HA -0.328 4.012 4.340 -0.000 0.000 0.218 48 R C 2.231 178.492 176.300 -0.064 0.000 1.089 48 R CA 2.687 58.779 56.100 -0.013 0.000 0.737 48 R CB -0.973 29.342 30.300 0.026 0.000 0.950 48 R HN 0.182 nan 8.270 nan 0.000 0.354 49 S N -0.322 115.359 115.700 -0.032 0.000 2.401 49 S HA -0.266 4.204 4.470 -0.000 0.000 0.236 49 S C 1.990 176.548 174.600 -0.070 0.000 1.058 49 S CA 1.944 60.122 58.200 -0.036 0.000 1.151 49 S CB -0.257 62.934 63.200 -0.015 0.000 1.049 49 S HN 0.296 nan 8.310 nan 0.000 0.432 50 R N 1.510 121.992 120.500 -0.030 0.000 2.091 50 R HA 0.045 4.385 4.340 -0.000 0.000 0.238 50 R C 2.691 178.789 176.300 -0.336 0.000 1.136 50 R CA 1.499 57.579 56.100 -0.034 0.000 0.959 50 R CB -1.960 28.555 30.300 0.358 0.000 0.856 50 R HN 0.621 nan 8.270 nan 0.000 0.437 51 A N 1.358 123.919 122.820 -0.431 0.000 1.849 51 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 51 A C 2.318 179.628 177.584 -0.458 0.000 1.202 51 A CA 1.660 53.148 52.037 -0.916 0.000 0.629 51 A CB -0.546 17.779 19.000 -1.124 0.000 0.834 51 A HN 0.163 nan 8.150 nan 0.000 0.447 52 R N -0.975 119.394 120.500 -0.218 0.000 2.113 52 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 52 R C 2.414 178.662 176.300 -0.088 0.000 1.129 52 R CA 1.766 57.818 56.100 -0.081 0.000 0.915 52 R CB -0.705 29.576 30.300 -0.033 0.000 0.837 52 R HN 0.551 nan 8.270 nan 0.000 0.430 53 R N 0.244 120.683 120.500 -0.101 0.000 2.190 53 R HA -0.242 4.098 4.340 -0.000 0.000 0.255 53 R C 2.247 178.495 176.300 -0.086 0.000 1.143 53 R CA 2.430 58.481 56.100 -0.082 0.000 0.965 53 R CB -0.646 29.604 30.300 -0.084 0.000 0.889 53 R HN 0.408 nan 8.270 nan 0.000 0.448 54 C N -1.302 117.892 119.300 -0.176 0.000 2.500 54 C HA 0.034 4.494 4.460 -0.000 0.000 0.279 54 C C 2.739 177.704 174.990 -0.043 0.000 1.288 54 C CA 0.068 58.995 59.018 -0.151 0.000 1.710 54 C CB -0.833 26.701 27.740 -0.343 0.000 2.052 54 C HN 0.307 nan 8.230 nan 0.000 0.488 55 V N 1.067 120.961 119.914 -0.032 0.000 2.255 55 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 55 V C 2.536 178.682 176.094 0.087 0.000 1.051 55 V CA 2.515 64.860 62.300 0.076 0.000 1.018 55 V CB -0.643 31.257 31.823 0.128 0.000 0.641 55 V HN 0.595 nan 8.190 nan 0.000 0.445 56 E N -0.269 119.982 120.200 0.084 0.000 2.033 56 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 56 E C 2.232 178.937 176.600 0.175 0.000 1.011 56 E CA 1.777 58.270 56.400 0.155 0.000 0.815 56 E CB -0.496 29.277 29.700 0.121 0.000 0.755 56 E HN 0.566 nan 8.360 nan 0.000 0.451 57 A N 0.242 123.126 122.820 0.107 0.000 1.909 57 A HA -0.356 3.964 4.320 -0.000 0.000 0.221 57 A C 2.532 180.189 177.584 0.121 0.000 1.223 57 A CA 2.084 54.182 52.037 0.102 0.000 0.658 57 A CB -1.368 17.667 19.000 0.057 0.000 0.831 57 A HN 0.583 nan 8.150 nan 0.000 0.462 58 C N -2.071 117.298 119.300 0.114 0.000 2.446 58 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 58 C C 2.647 177.664 174.990 0.046 0.000 1.275 58 C CA 0.724 59.799 59.018 0.096 0.000 1.727 58 C CB -1.429 26.383 27.740 0.120 0.000 2.010 58 C HN 0.487 nan 8.230 nan 0.000 0.486 59 V N -0.269 119.685 119.914 0.066 0.000 2.214 59 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 59 V C 1.940 178.041 176.094 0.012 0.000 1.045 59 V CA 2.179 64.504 62.300 0.042 0.000 0.993 59 V CB -0.783 30.989 31.823 -0.084 0.000 0.633 59 V HN 0.576 nan 8.190 nan 0.000 0.449 60 Y N 0.842 121.196 120.300 0.089 0.000 2.716 60 Y HA -0.033 4.517 4.550 -0.000 0.000 0.302 60 Y C 1.991 177.932 175.900 0.068 0.000 1.160 60 Y CA 0.765 58.893 58.100 0.047 0.000 1.362 60 Y CB -0.826 37.627 38.460 -0.011 0.000 0.988 60 Y HN 0.349 nan 8.280 nan 0.000 0.546 61 G N -0.285 108.613 108.800 0.164 0.000 2.610 61 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 61 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 61 G C 1.750 176.709 174.900 0.099 0.000 1.243 61 G CA 0.948 46.120 45.100 0.121 0.000 0.847 61 G HN 0.366 nan 8.290 nan 0.000 0.560 62 T N 0.758 115.303 114.554 -0.016 0.000 2.721 62 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 62 T C 2.404 177.156 174.700 0.088 0.000 1.038 62 T CA 1.387 63.401 62.100 -0.144 0.000 1.145 62 T CB -0.464 68.075 68.868 -0.549 0.000 0.858 62 T HN 0.118 nan 8.240 nan 0.000 0.459 63 L N 1.028 122.398 121.223 0.246 0.000 1.990 63 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 63 L C 2.915 179.926 176.870 0.235 0.000 1.072 63 L CA 1.998 57.057 54.840 0.365 0.000 0.755 63 L CB -0.642 41.579 42.059 0.271 0.000 0.889 63 L HN 0.299 nan 8.230 nan 0.000 0.432 64 D N -0.506 120.010 120.400 0.193 0.000 2.144 64 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 64 D C 1.898 178.280 176.300 0.137 0.000 0.984 64 D CA 1.187 55.278 54.000 0.152 0.000 0.834 64 D CB -0.080 40.800 40.800 0.134 0.000 0.955 64 D HN 0.279 nan 8.370 nan 0.000 0.465 65 F N 0.993 120.936 119.950 -0.012 0.000 2.583 65 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 65 F C 1.240 176.990 175.800 -0.083 0.000 1.131 65 F CA 0.762 58.732 58.000 -0.051 0.000 1.467 65 F CB 0.386 39.340 39.000 -0.078 0.000 1.097 65 F HN -0.231 nan 8.300 nan 0.000 0.586 66 V N -0.732 119.208 119.914 0.044 0.000 3.166 66 V HA 0.446 4.566 4.120 -0.000 0.000 0.332 66 V C 1.323 177.303 176.094 -0.190 0.000 1.434 66 V CA 0.368 62.593 62.300 -0.126 0.000 1.121 66 V CB -0.136 31.581 31.823 -0.178 0.000 1.062 66 V HN 0.449 nan 8.190 nan 0.000 0.489 67 G N 0.125 108.892 108.800 -0.055 0.000 2.498 67 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.229 67 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.229 67 G C 0.266 175.281 174.900 0.192 0.000 1.156 67 G CA 0.220 45.336 45.100 0.028 0.000 0.680 67 G HN 0.511 nan 8.290 nan 0.000 0.512 68 Y N 3.259 123.701 120.300 0.236 0.000 2.996 68 Y HA 0.058 4.608 4.550 -0.000 0.000 0.347 68 Y C -0.439 175.654 175.900 0.321 0.000 1.276 68 Y CA -0.801 57.520 58.100 0.369 0.000 1.601 68 Y CB -0.033 38.824 38.460 0.662 0.000 1.193 68 Y HN 0.274 nan 8.280 nan 0.000 0.582 69 P HA -0.075 nan 4.420 nan 0.000 0.313 69 P C -0.371 177.100 177.300 0.285 0.000 1.332 69 P CA 0.207 63.496 63.100 0.315 0.000 0.777 69 P CB 0.473 32.334 31.700 0.268 0.000 1.599 70 R N -0.282 120.333 120.500 0.192 0.000 2.724 70 R HA 0.276 4.616 4.340 -0.000 0.000 0.284 70 R C -0.555 175.787 176.300 0.069 0.000 1.481 70 R CA -0.487 55.649 56.100 0.060 0.000 1.652 70 R CB -0.675 29.662 30.300 0.063 0.000 1.175 70 R HN 0.363 nan 8.270 nan 0.000 0.613 71 F N 0.568 120.592 119.950 0.123 0.000 2.399 71 F HA 0.506 5.033 4.527 0.000 0.000 0.342 71 F C -1.894 173.986 175.800 0.132 0.000 1.106 71 F CA -3.205 54.834 58.000 0.064 0.000 1.196 71 F CB -0.229 38.753 39.000 -0.030 0.000 1.163 71 F HN 0.134 nan 8.300 nan 0.000 0.547 72 P HA 0.001 nan 4.420 nan 0.000 0.263 72 P C -0.379 176.971 177.300 0.082 0.000 1.175 72 P CA 0.046 63.275 63.100 0.215 0.000 0.761 72 P CB 0.384 32.170 31.700 0.143 0.000 0.794 73 A N 6.225 128.982 122.820 -0.105 0.000 2.462 73 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 73 A C -1.682 175.739 177.584 -0.271 0.000 1.076 73 A CA -0.952 50.845 52.037 -0.401 0.000 0.773 73 A CB -1.095 17.477 19.000 -0.713 0.000 1.010 73 A HN 0.447 nan 8.150 nan 0.000 0.493 74 P HA 0.173 nan 4.420 nan 0.000 0.275 74 P C 0.963 178.047 177.300 -0.361 0.000 1.228 74 P CA -0.423 62.393 63.100 -0.473 0.000 0.786 74 P CB 0.981 32.152 31.700 -0.882 0.000 0.927 75 V N 2.761 122.514 119.914 -0.268 0.000 2.237 75 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 75 V C 2.309 178.169 176.094 -0.390 0.000 1.046 75 V CA 2.204 64.349 62.300 -0.259 0.000 1.007 75 V CB -1.302 30.389 31.823 -0.219 0.000 0.638 75 V HN 0.553 nan 8.190 nan 0.000 0.445 76 E N -0.160 119.660 120.200 -0.632 0.000 2.169 76 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 76 E C 1.870 178.419 176.600 -0.085 0.000 1.016 76 E CA 1.750 57.765 56.400 -0.642 0.000 0.817 76 E CB -0.402 29.072 29.700 -0.376 0.000 0.736 76 E HN 0.551 nan 8.360 nan 0.000 0.462 77 F N 0.160 119.911 119.950 -0.330 0.000 2.014 77 F HA -0.087 4.440 4.527 -0.000 0.000 0.295 77 F C 2.293 178.075 175.800 -0.029 0.000 1.145 77 F CA 0.564 58.391 58.000 -0.288 0.000 1.178 77 F CB -1.094 37.478 39.000 -0.714 0.000 0.972 77 F HN -0.006 nan 8.300 nan 0.000 0.476 78 I N -0.207 120.433 120.570 0.117 0.000 2.229 78 I HA -0.436 3.734 4.170 -0.000 0.000 0.250 78 I C 2.444 178.606 176.117 0.075 0.000 1.096 78 I CA 1.360 62.704 61.300 0.073 0.000 1.358 78 I CB -0.517 37.491 38.000 0.013 0.000 1.047 78 I HN 0.174 nan 8.210 nan 0.000 0.422 79 A N 0.454 123.289 122.820 0.025 0.000 1.824 79 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 79 A C 2.554 180.188 177.584 0.084 0.000 1.209 79 A CA 2.091 54.154 52.037 0.045 0.000 0.614 79 A CB -1.294 17.697 19.000 -0.015 0.000 0.852 79 A HN 0.460 nan 8.150 nan 0.000 0.447 80 A N -0.905 121.987 122.820 0.119 0.000 1.944 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 80 A C 2.307 180.014 177.584 0.205 0.000 1.237 80 A CA 2.574 54.733 52.037 0.204 0.000 0.668 80 A CB -1.390 17.788 19.000 0.296 0.000 0.830 80 A HN 0.593 nan 8.150 nan 0.000 0.471 81 V N -0.062 119.922 119.914 0.117 0.000 2.261 81 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 81 V C 2.441 178.528 176.094 -0.011 0.000 1.047 81 V CA 2.094 64.364 62.300 -0.050 0.000 1.015 81 V CB -0.513 31.292 31.823 -0.031 0.000 0.642 81 V HN 0.607 nan 8.190 nan 0.000 0.446 82 I N -0.038 120.568 120.570 0.060 0.000 2.127 82 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 82 I C 2.696 178.849 176.117 0.061 0.000 1.075 82 I CA 1.773 63.124 61.300 0.084 0.000 1.334 82 I CB -0.726 37.331 38.000 0.095 0.000 1.040 82 I HN 0.364 nan 8.210 nan 0.000 0.405 83 A N 0.100 122.938 122.820 0.029 0.000 1.927 83 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 83 A C 2.140 179.663 177.584 -0.103 0.000 1.185 83 A CA 1.934 53.936 52.037 -0.059 0.000 0.639 83 A CB -1.127 17.798 19.000 -0.126 0.000 0.820 83 A HN 0.478 nan 8.150 nan 0.000 0.451 84 Y N -2.696 117.583 120.300 -0.036 0.000 2.269 84 Y HA -0.077 4.473 4.550 -0.000 0.000 0.294 84 Y C 2.306 178.384 175.900 0.296 0.000 1.120 84 Y CA 1.685 59.796 58.100 0.018 0.000 1.159 84 Y CB -0.163 38.185 38.460 -0.186 0.000 1.024 84 Y HN 0.414 nan 8.280 nan 0.000 0.532 85 Y N -1.932 118.447 120.300 0.130 0.000 2.314 85 Y HA 0.078 4.628 4.550 0.000 0.000 0.294 85 Y C 0.978 176.874 175.900 -0.007 0.000 1.139 85 Y CA -0.375 57.744 58.100 0.032 0.000 1.162 85 Y CB -0.095 38.364 38.460 -0.003 0.000 1.121 85 Y HN -0.368 nan 8.280 nan 0.000 0.529 86 V N 2.068 122.099 119.914 0.195 0.000 2.872 86 V HA -0.132 3.988 4.120 -0.000 0.000 0.307 86 V C 0.358 176.467 176.094 0.025 0.000 1.072 86 V CA 0.031 62.376 62.300 0.075 0.000 1.148 86 V CB 0.321 32.139 31.823 -0.008 0.000 0.954 86 V HN 0.291 nan 8.190 nan 0.000 0.490 87 H N 7.643 126.641 119.070 -0.120 0.000 2.551 87 H HA 0.223 4.779 4.556 -0.000 0.000 0.358 87 H C -1.671 173.570 175.328 -0.145 0.000 1.151 87 H CA -1.928 54.056 56.048 -0.107 0.000 1.374 87 H CB 1.918 31.621 29.762 -0.098 0.000 1.473 87 H HN 0.362 nan 8.280 nan 0.000 0.574 88 P HA -0.211 nan 4.420 nan 0.000 0.216 88 P C 1.730 178.982 177.300 -0.079 0.000 1.154 88 P CA 0.951 63.851 63.100 -0.335 0.000 0.865 88 P CB 0.139 31.578 31.700 -0.435 0.000 0.789 89 V N 0.278 120.356 119.914 0.273 0.000 2.568 89 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 89 V C 1.977 178.031 176.094 -0.066 0.000 1.072 89 V CA 1.869 64.267 62.300 0.164 0.000 1.084 89 V CB -0.983 30.920 31.823 0.133 0.000 0.676 89 V HN 0.157 nan 8.190 nan 0.000 0.469 90 N N -1.153 117.435 118.700 -0.187 0.000 2.220 90 N HA 0.207 4.947 4.740 -0.000 0.000 0.195 90 N C 1.577 176.818 175.510 -0.448 0.000 1.123 90 N CA 0.189 52.917 53.050 -0.536 0.000 0.874 90 N CB 0.402 38.097 38.487 -1.319 0.000 0.995 90 N HN 0.383 nan 8.380 nan 0.000 0.498 91 I N 1.889 122.304 120.570 -0.257 0.000 2.143 91 I HA -0.396 3.774 4.170 -0.000 0.000 0.245 91 I C 2.418 178.442 176.117 -0.155 0.000 1.068 91 I CA 1.566 62.779 61.300 -0.145 0.000 1.326 91 I CB 0.027 38.012 38.000 -0.026 0.000 1.028 91 I HN 0.207 nan 8.210 nan 0.000 0.412 92 Q N -0.306 119.343 119.800 -0.253 0.000 1.967 92 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 92 Q C 2.350 178.253 176.000 -0.163 0.000 0.985 92 Q CA 2.506 58.102 55.803 -0.345 0.000 0.839 92 Q CB -0.769 27.725 28.738 -0.405 0.000 0.906 92 Q HN 0.659 nan 8.270 nan 0.000 0.423 93 T N -0.231 114.259 114.554 -0.106 0.000 2.699 93 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 93 T C 2.056 176.834 174.700 0.129 0.000 1.036 93 T CA 1.656 63.775 62.100 0.031 0.000 1.147 93 T CB -0.444 68.494 68.868 0.117 0.000 0.862 93 T HN 0.326 nan 8.240 nan 0.000 0.446 94 A N 0.617 123.475 122.820 0.063 0.000 1.927 94 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 94 A C 2.913 180.604 177.584 0.178 0.000 1.185 94 A CA 1.910 54.089 52.037 0.237 0.000 0.639 94 A CB -1.587 17.413 19.000 -0.000 0.000 0.820 94 A HN 0.758 nan 8.150 nan 0.000 0.451 95 C N -1.486 117.867 119.300 0.089 0.000 2.473 95 C HA -0.042 4.418 4.460 -0.000 0.000 0.279 95 C C 2.529 177.577 174.990 0.096 0.000 1.250 95 C CA 0.961 60.040 59.018 0.102 0.000 1.713 95 C CB -1.508 26.290 27.740 0.095 0.000 2.066 95 C HN 0.697 nan 8.230 nan 0.000 0.474 96 L N 0.969 122.232 121.223 0.066 0.000 2.137 96 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 96 L C 2.151 179.076 176.870 0.092 0.000 1.085 96 L CA 1.677 56.557 54.840 0.068 0.000 0.760 96 L CB -0.268 41.821 42.059 0.050 0.000 0.893 96 L HN 0.442 nan 8.230 nan 0.000 0.434 97 I N -2.218 118.428 120.570 0.128 0.000 2.617 97 I HA -0.189 3.981 4.170 -0.000 0.000 0.256 97 I C 1.811 177.989 176.117 0.102 0.000 1.167 97 I CA 0.444 61.817 61.300 0.121 0.000 1.469 97 I CB -0.392 37.700 38.000 0.154 0.000 1.098 97 I HN 0.246 nan 8.210 nan 0.000 0.436 98 M N 0.728 120.395 119.600 0.111 0.000 2.595 98 M HA 0.016 4.496 4.480 -0.000 0.000 0.248 98 M C 1.823 178.172 176.300 0.082 0.000 1.119 98 M CA 0.718 56.076 55.300 0.096 0.000 1.079 98 M CB -1.158 31.504 32.600 0.102 0.000 1.472 98 M HN 0.308 nan 8.290 nan 0.000 0.501 99 E N 0.719 120.967 120.200 0.081 0.000 2.007 99 E HA -0.119 4.231 4.350 -0.000 0.000 0.203 99 E C 1.349 177.987 176.600 0.064 0.000 1.020 99 E CA 1.259 57.703 56.400 0.073 0.000 0.845 99 E CB -0.244 29.497 29.700 0.068 0.000 0.779 99 E HN 0.440 nan 8.360 nan 0.000 0.466 100 G N -0.309 108.527 108.800 0.060 0.000 1.994 100 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.975 100 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.975 100 G C 0.329 175.264 174.900 0.058 0.000 1.199 100 G CA 0.729 45.863 45.100 0.056 0.000 1.368 100 G HN 0.585 nan 8.290 nan 0.000 0.737 101 A N -1.562 121.294 122.820 0.061 0.000 2.602 101 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 101 A C 0.143 177.777 177.584 0.083 0.000 0.863 101 A CA -0.135 51.942 52.037 0.067 0.000 1.148 101 A CB 0.076 19.116 19.000 0.065 0.000 1.227 101 A HN 0.547 nan 8.150 nan 0.000 0.460 102 E N 0.521 120.763 120.200 0.071 0.000 2.603 102 E HA 0.024 4.374 4.350 -0.000 0.000 0.242 102 E C -0.214 176.432 176.600 0.077 0.000 1.083 102 E CA 0.050 56.496 56.400 0.078 0.000 0.950 102 E CB 0.128 29.855 29.700 0.044 0.000 0.952 102 E HN 0.542 nan 8.360 nan 0.000 0.498 103 F N 3.749 123.701 119.950 0.003 0.000 2.553 103 F HA 0.071 4.598 4.527 -0.000 0.000 0.356 103 F C 0.246 176.038 175.800 -0.013 0.000 1.142 103 F CA 0.192 58.189 58.000 -0.005 0.000 1.322 103 F CB 0.747 39.745 39.000 -0.004 0.000 1.126 103 F HN 0.296 nan 8.300 nan 0.000 0.599 104 T N 2.236 115.919 114.554 -1.452 0.000 4.111 104 T HA 0.175 4.525 4.350 -0.000 0.000 0.346 104 T C -1.006 173.019 174.700 -1.125 0.000 0.893 104 T CA -0.892 60.509 62.100 -1.165 0.000 1.011 104 T CB 0.436 69.019 68.868 -0.474 0.000 1.094 104 T HN 0.711 nan 8.240 nan 0.000 0.467 105 E N 2.374 121.932 120.200 -1.070 0.000 1.858 105 E HA 0.274 4.624 4.350 -0.000 0.000 0.267 105 E C 0.527 176.994 176.600 -0.222 0.000 1.215 105 E CA -0.094 56.095 56.400 -0.352 0.000 0.952 105 E CB 0.162 29.919 29.700 0.095 0.000 1.058 105 E HN 0.558 nan 8.360 nan 0.000 0.407 106 N N 2.727 121.286 118.700 -0.236 0.000 2.209 106 N HA 0.070 4.810 4.740 -0.000 0.000 0.249 106 N C 0.116 175.514 175.510 -0.186 0.000 1.146 106 N CA 0.112 53.045 53.050 -0.195 0.000 0.800 106 N CB 0.625 38.968 38.487 -0.240 0.000 1.521 106 N HN 0.235 nan 8.380 nan 0.000 0.498 107 I N 1.420 121.857 120.570 -0.223 0.000 4.936 107 I HA 0.424 4.594 4.170 -0.000 0.000 0.163 107 I C 0.142 176.208 176.117 -0.085 0.000 0.947 107 I CA -0.666 60.525 61.300 -0.181 0.000 1.916 107 I CB -0.477 37.347 38.000 -0.292 0.000 1.268 107 I HN -0.057 nan 8.210 nan 0.000 0.429 108 I N -1.215 119.328 120.570 -0.044 0.000 2.468 108 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 108 I C -0.002 176.140 176.117 0.042 0.000 1.039 108 I CA -0.520 60.790 61.300 0.016 0.000 1.074 108 I CB 1.309 39.331 38.000 0.035 0.000 1.228 108 I HN 0.466 nan 8.210 nan 0.000 0.436 109 N N 3.695 122.448 118.700 0.090 0.000 2.573 109 N HA -0.009 4.731 4.740 -0.000 0.000 0.187 109 N C 1.616 177.180 175.510 0.090 0.000 1.107 109 N CA 0.654 53.783 53.050 0.132 0.000 0.918 109 N CB -0.094 38.553 38.487 0.267 0.000 0.966 109 N HN 0.850 nan 8.380 nan 0.000 0.448 110 G N 0.554 109.395 108.800 0.070 0.000 2.475 110 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 110 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 110 G C 0.863 175.790 174.900 0.046 0.000 1.125 110 G CA 1.094 46.225 45.100 0.051 0.000 0.755 110 G HN 0.333 nan 8.290 nan 0.000 0.565 111 V N -0.071 119.874 119.914 0.052 0.000 2.988 111 V HA 0.263 4.383 4.120 -0.000 0.000 0.356 111 V C 0.037 176.162 176.094 0.050 0.000 1.380 111 V CA -0.699 61.628 62.300 0.046 0.000 1.184 111 V CB 0.267 32.119 31.823 0.048 0.000 1.204 111 V HN 0.228 nan 8.190 nan 0.000 0.530 112 E N 2.098 122.333 120.200 0.059 0.000 2.265 112 E HA 0.410 4.760 4.350 -0.000 0.000 0.272 112 E C -0.226 176.405 176.600 0.052 0.000 1.067 112 E CA 0.018 56.456 56.400 0.063 0.000 0.900 112 E CB 0.563 30.316 29.700 0.088 0.000 1.017 112 E HN 0.409 nan 8.360 nan 0.000 0.431 113 R N 3.787 124.314 120.500 0.045 0.000 2.514 113 R HA 0.275 4.615 4.340 -0.000 0.000 0.296 113 R C -2.413 173.911 176.300 0.039 0.000 1.012 113 R CA -1.725 54.397 56.100 0.036 0.000 0.897 113 R CB 1.075 31.391 30.300 0.026 0.000 1.184 113 R HN 0.406 nan 8.270 nan 0.000 0.440 114 P HA -0.073 nan 4.420 nan 0.000 0.264 114 P C -0.504 176.823 177.300 0.045 0.000 1.173 114 P CA 0.044 63.171 63.100 0.045 0.000 0.761 114 P CB 0.552 32.277 31.700 0.042 0.000 0.794 115 V N 3.920 123.864 119.914 0.051 0.000 2.532 115 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 115 V C 0.738 176.871 176.094 0.065 0.000 1.041 115 V CA -0.556 61.777 62.300 0.056 0.000 0.926 115 V CB 1.362 33.219 31.823 0.057 0.000 0.992 115 V HN 0.442 nan 8.190 nan 0.000 0.457 116 K N 2.817 123.263 120.400 0.076 0.000 2.262 116 K HA 0.551 4.871 4.320 -0.000 0.000 0.282 116 K C 1.041 177.700 176.600 0.097 0.000 1.066 116 K CA 0.129 56.464 56.287 0.079 0.000 0.901 116 K CB 1.465 34.011 32.500 0.077 0.000 1.089 116 K HN 0.819 nan 8.250 nan 0.000 0.476 117 A N 3.695 126.568 122.820 0.088 0.000 1.862 117 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 117 A C 2.178 179.842 177.584 0.134 0.000 1.251 117 A CA 2.492 54.588 52.037 0.099 0.000 0.673 117 A CB -1.235 17.808 19.000 0.072 0.000 0.843 117 A HN 0.878 nan 8.150 nan 0.000 0.458 118 A N -0.158 122.735 122.820 0.122 0.000 1.985 118 A HA -0.331 3.989 4.320 -0.000 0.000 0.223 118 A C 2.059 179.749 177.584 0.176 0.000 1.189 118 A CA 2.648 54.779 52.037 0.158 0.000 0.658 118 A CB -0.837 18.229 19.000 0.110 0.000 0.820 118 A HN 0.879 nan 8.150 nan 0.000 0.464 119 E N -1.058 119.227 120.200 0.143 0.000 2.076 119 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 119 E C 1.917 178.654 176.600 0.228 0.000 0.979 119 E CA 0.986 57.471 56.400 0.141 0.000 0.807 119 E CB -0.347 29.429 29.700 0.127 0.000 0.761 119 E HN 0.338 nan 8.360 nan 0.000 0.454 120 L N 1.149 122.511 121.223 0.231 0.000 1.990 120 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 120 L C 2.254 179.299 176.870 0.292 0.000 1.072 120 L CA 2.081 57.069 54.840 0.247 0.000 0.755 120 L CB -1.292 40.874 42.059 0.178 0.000 0.889 120 L HN 0.386 nan 8.230 nan 0.000 0.432 121 F N -0.012 119.997 119.950 0.099 0.000 2.043 121 F HA -0.313 4.214 4.527 -0.000 0.000 0.297 121 F C 2.359 178.203 175.800 0.072 0.000 1.121 121 F CA 1.970 60.011 58.000 0.068 0.000 1.199 121 F CB -0.281 38.742 39.000 0.038 0.000 0.968 121 F HN 0.173 nan 8.300 nan 0.000 0.478 122 A N 0.373 123.155 122.820 -0.064 0.000 1.927 122 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 122 A C 2.113 179.590 177.584 -0.177 0.000 1.185 122 A CA 2.024 53.908 52.037 -0.255 0.000 0.639 122 A CB -1.708 17.216 19.000 -0.128 0.000 0.820 122 A HN 0.595 nan 8.150 nan 0.000 0.451 123 F N 0.569 120.468 119.950 -0.085 0.000 2.051 123 F HA -0.227 4.300 4.527 -0.000 0.000 0.296 123 F C 3.137 178.896 175.800 -0.069 0.000 1.122 123 F CA 2.331 60.300 58.000 -0.052 0.000 1.201 123 F CB -0.346 38.657 39.000 0.004 0.000 0.978 123 F HN 0.408 nan 8.300 nan 0.000 0.472 124 T N -0.831 113.852 114.554 0.215 0.000 2.746 124 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 124 T C 1.966 176.649 174.700 -0.028 0.000 1.039 124 T CA 1.350 63.508 62.100 0.096 0.000 1.142 124 T CB -0.802 68.139 68.868 0.121 0.000 0.866 124 T HN 0.141 nan 8.240 nan 0.000 0.444 125 L N 2.204 123.319 121.223 -0.180 0.000 2.021 125 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 125 L C 2.852 179.614 176.870 -0.180 0.000 1.074 125 L CA 2.507 57.161 54.840 -0.310 0.000 0.760 125 L CB -1.105 40.541 42.059 -0.687 0.000 0.889 125 L HN 0.567 nan 8.230 nan 0.000 0.433 126 R N -1.494 118.919 120.500 -0.145 0.000 2.062 126 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 126 R C 2.075 178.350 176.300 -0.043 0.000 1.128 126 R CA 1.607 57.650 56.100 -0.094 0.000 0.960 126 R CB -0.889 29.351 30.300 -0.100 0.000 0.855 126 R HN 0.176 nan 8.270 nan 0.000 0.432 127 V N 1.821 121.743 119.914 0.013 0.000 2.317 127 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 127 V C 2.751 178.791 176.094 -0.091 0.000 1.065 127 V CA 2.296 64.600 62.300 0.007 0.000 1.049 127 V CB -0.722 31.119 31.823 0.029 0.000 0.651 127 V HN 0.437 nan 8.190 nan 0.000 0.450 128 R N -0.168 120.265 120.500 -0.112 0.000 2.105 128 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 128 R C 1.293 177.521 176.300 -0.121 0.000 1.135 128 R CA 1.152 57.160 56.100 -0.152 0.000 0.967 128 R CB -0.353 29.876 30.300 -0.119 0.000 0.861 128 R HN 0.543 nan 8.270 nan 0.000 0.442 129 A N -0.382 122.383 122.820 -0.091 0.000 2.325 129 A HA 0.318 4.638 4.320 -0.000 0.000 0.260 129 A C 0.366 177.915 177.584 -0.058 0.000 1.133 129 A CA 0.308 52.303 52.037 -0.070 0.000 0.801 129 A CB -0.053 18.908 19.000 -0.064 0.000 1.092 129 A HN 0.402 nan 8.150 nan 0.000 0.504 130 G N 0.840 109.616 108.800 -0.039 0.000 2.865 130 G HA2 0.412 4.372 3.960 -0.000 0.000 0.292 130 G HA3 0.412 4.372 3.960 -0.000 0.000 0.292 130 G C -0.133 174.761 174.900 -0.010 0.000 0.800 130 G CA -0.167 44.920 45.100 -0.022 0.000 1.838 130 G HN 0.699 nan 8.290 nan 0.000 0.535 131 N N 2.088 120.787 118.700 -0.002 0.000 2.747 131 N HA 0.063 4.803 4.740 -0.000 0.000 0.262 131 N C 0.309 175.844 175.510 0.041 0.000 1.261 131 N CA -0.389 52.669 53.050 0.013 0.000 0.809 131 N CB 1.339 39.825 38.487 -0.001 0.000 1.450 131 N HN 0.085 nan 8.380 nan 0.000 0.560 132 T N 1.125 115.711 114.554 0.054 0.000 2.953 132 T HA -0.039 4.311 4.350 -0.000 0.000 0.247 132 T C 0.977 175.734 174.700 0.094 0.000 1.029 132 T CA 0.950 63.100 62.100 0.082 0.000 1.144 132 T CB 0.031 68.949 68.868 0.083 0.000 0.870 132 T HN 0.566 nan 8.240 nan 0.000 0.446 133 D N 2.251 122.696 120.400 0.075 0.000 3.146 133 D HA -0.267 4.373 4.640 -0.000 0.000 0.362 133 D C 2.164 178.531 176.300 0.111 0.000 1.082 133 D CA 2.107 56.153 54.000 0.078 0.000 1.135 133 D CB -1.465 39.370 40.800 0.058 0.000 1.068 133 D HN 0.387 nan 8.370 nan 0.000 0.500 134 V N 0.681 120.674 119.914 0.133 0.000 2.310 134 V HA -0.351 3.769 4.120 -0.000 0.000 0.263 134 V C 2.702 178.926 176.094 0.217 0.000 1.108 134 V CA 2.475 64.910 62.300 0.224 0.000 1.104 134 V CB -1.224 30.794 31.823 0.326 0.000 0.736 134 V HN 0.219 nan 8.190 nan 0.000 0.456 135 L N 0.127 121.456 121.223 0.177 0.000 1.982 135 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 135 L C 2.964 179.930 176.870 0.161 0.000 1.078 135 L CA 2.227 57.166 54.840 0.166 0.000 0.749 135 L CB -0.952 41.203 42.059 0.160 0.000 0.894 135 L HN 0.559 nan 8.230 nan 0.000 0.436 136 T N -2.269 112.366 114.554 0.134 0.000 2.597 136 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 136 T C 1.524 176.290 174.700 0.109 0.000 1.053 136 T CA 1.706 63.879 62.100 0.121 0.000 1.165 136 T CB -0.716 68.208 68.868 0.094 0.000 0.863 136 T HN 0.208 nan 8.240 nan 0.000 0.427 137 D N 1.733 122.190 120.400 0.095 0.000 2.203 137 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 137 D C 2.257 178.598 176.300 0.068 0.000 0.997 137 D CA 1.497 55.542 54.000 0.075 0.000 0.863 137 D CB -0.503 40.344 40.800 0.078 0.000 0.928 137 D HN 0.594 nan 8.370 nan 0.000 0.458 138 A N 0.024 122.901 122.820 0.095 0.000 1.975 138 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 138 A C 2.090 179.714 177.584 0.065 0.000 1.170 138 A CA 0.968 53.042 52.037 0.061 0.000 0.656 138 A CB -0.260 18.781 19.000 0.068 0.000 0.821 138 A HN 0.174 nan 8.150 nan 0.000 0.449 139 E N -0.138 120.168 120.200 0.177 0.000 2.106 139 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 139 E C 1.823 178.458 176.600 0.057 0.000 0.984 139 E CA 0.965 57.496 56.400 0.218 0.000 0.806 139 E CB -0.025 29.845 29.700 0.283 0.000 0.750 139 E HN 0.547 nan 8.360 nan 0.000 0.458 140 E N 0.628 120.859 120.200 0.052 0.000 2.023 140 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 140 E C 1.941 178.513 176.600 -0.047 0.000 1.003 140 E CA 1.259 57.668 56.400 0.015 0.000 0.809 140 E CB -0.470 29.245 29.700 0.024 0.000 0.755 140 E HN 0.203 nan 8.360 nan 0.000 0.449 141 N N 0.530 119.196 118.700 -0.057 0.000 2.037 141 N HA -0.182 4.558 4.740 -0.000 0.000 0.196 141 N C 1.881 177.282 175.510 -0.182 0.000 1.034 141 N CA 2.091 55.082 53.050 -0.099 0.000 0.861 141 N CB -0.222 38.210 38.487 -0.092 0.000 1.039 141 N HN -0.061 nan 8.380 nan 0.000 0.427 142 V N 1.384 121.139 119.914 -0.266 0.000 2.252 142 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 142 V C 2.522 178.353 176.094 -0.439 0.000 1.056 142 V CA 1.916 63.929 62.300 -0.477 0.000 1.022 142 V CB -0.677 30.718 31.823 -0.713 0.000 0.641 142 V HN 0.367 nan 8.190 nan 0.000 0.445 143 R N 0.331 120.643 120.500 -0.312 0.000 2.132 143 R HA -0.249 4.091 4.340 -0.000 0.000 0.233 143 R C 2.362 178.570 176.300 -0.153 0.000 1.125 143 R CA 2.316 58.300 56.100 -0.192 0.000 0.914 143 R CB -1.026 29.246 30.300 -0.046 0.000 0.845 143 R HN 0.685 nan 8.270 nan 0.000 0.431 144 Q N 0.897 120.630 119.800 -0.112 0.000 2.012 144 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 144 Q C 2.194 178.127 176.000 -0.112 0.000 1.009 144 Q CA 1.820 57.571 55.803 -0.087 0.000 0.866 144 Q CB -0.493 28.204 28.738 -0.068 0.000 0.945 144 Q HN 0.365 nan 8.270 nan 0.000 0.414 145 K N 0.652 120.960 120.400 -0.152 0.000 2.207 145 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 145 K C 1.980 178.488 176.600 -0.153 0.000 1.046 145 K CA 1.403 57.594 56.287 -0.160 0.000 0.929 145 K CB -0.082 32.287 32.500 -0.219 0.000 0.720 145 K HN 0.161 nan 8.250 nan 0.000 0.463 146 L N -0.564 120.552 121.223 -0.179 0.000 2.121 146 L HA -0.017 4.323 4.340 -0.000 0.000 0.200 146 L C 2.545 179.373 176.870 -0.070 0.000 1.077 146 L CA 0.791 55.551 54.840 -0.134 0.000 0.766 146 L CB -0.384 41.579 42.059 -0.161 0.000 0.931 146 L HN 0.004 nan 8.230 nan 0.000 0.452 147 R N 0.245 120.711 120.500 -0.057 0.000 2.134 147 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 147 R C 2.363 178.646 176.300 -0.028 0.000 1.143 147 R CA 1.859 57.942 56.100 -0.028 0.000 0.957 147 R CB -0.711 29.576 30.300 -0.022 0.000 0.867 147 R HN 0.434 nan 8.270 nan 0.000 0.441 148 A N 0.564 123.360 122.820 -0.039 0.000 1.883 148 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 148 A C 1.931 179.498 177.584 -0.029 0.000 1.186 148 A CA 1.655 53.672 52.037 -0.033 0.000 0.624 148 A CB -0.445 18.530 19.000 -0.041 0.000 0.822 148 A HN 0.383 nan 8.150 nan 0.000 0.444 149 E N -1.833 118.344 120.200 -0.038 0.000 2.409 149 E HA 0.151 4.501 4.350 -0.000 0.000 0.198 149 E C 0.948 177.538 176.600 -0.016 0.000 1.024 149 E CA 0.503 56.885 56.400 -0.030 0.000 0.861 149 E CB -0.136 29.540 29.700 -0.041 0.000 0.788 149 E HN 0.800 nan 8.360 nan 0.000 0.521 150 G N 0.058 108.849 108.800 -0.014 0.000 2.145 150 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.176 150 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.176 150 G C -0.054 174.849 174.900 0.006 0.000 1.013 150 G CA -0.002 45.096 45.100 -0.003 0.000 0.689 150 G HN 0.121 nan 8.290 nan 0.000 0.506 151 V N 0.921 120.837 119.914 0.003 0.000 2.205 151 V HA 0.780 4.900 4.120 -0.000 0.000 0.263 151 V C 0.451 176.559 176.094 0.024 0.000 1.138 151 V CA 0.766 63.079 62.300 0.021 0.000 1.059 151 V CB -0.014 31.826 31.823 0.028 0.000 1.232 151 V HN 0.652 nan 8.190 nan 0.000 0.469 152 M N 0.000 119.613 119.600 0.022 0.000 2.572 152 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 152 M CA 0.000 55.313 55.300 0.022 0.000 0.988 152 M CB 0.000 32.617 32.600 0.028 0.000 1.302 152 M HN 0.000 nan 8.290 nan 0.000 0.411