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 2hgp_1_P DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.597 177.584 0.021 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 1.095 121.606 120.500 0.018 0.000 4.045 3 R HA 0.161 4.500 4.340 -0.000 0.000 0.174 3 R C -0.960 175.351 176.300 0.018 0.000 1.805 3 R CA 0.262 56.372 56.100 0.017 0.000 1.368 3 R CB -1.151 29.157 30.300 0.014 0.000 1.362 3 R HN 0.447 nan 8.270 nan 0.000 0.777 4 I N 2.569 123.151 120.570 0.020 0.000 2.291 4 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 4 I C 0.979 177.106 176.117 0.016 0.000 1.050 4 I CA 0.169 61.480 61.300 0.019 0.000 1.245 4 I CB 1.498 39.510 38.000 0.020 0.000 1.405 4 I HN 0.559 nan 8.210 nan 0.000 0.478 5 A N 5.284 128.112 122.820 0.014 0.000 1.284 5 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 5 A C 1.092 178.683 177.584 0.012 0.000 0.488 5 A CA 0.411 52.454 52.037 0.011 0.000 1.098 5 A CB -2.002 17.001 19.000 0.006 0.000 1.469 5 A HN 1.217 nan 8.150 nan 0.000 0.723 6 G N -1.454 107.356 108.800 0.017 0.000 3.446 6 G HA2 0.592 4.552 3.960 -0.000 0.000 0.314 6 G HA3 0.592 4.552 3.960 -0.000 0.000 0.314 6 G C 0.826 175.738 174.900 0.021 0.000 1.539 6 G CA 1.199 46.309 45.100 0.017 0.000 0.848 6 G HN 2.272 nan 8.290 nan 0.000 0.488 7 V N -1.531 118.393 119.914 0.018 0.000 2.724 7 V HA -0.253 3.867 4.120 -0.000 0.000 0.137 7 V C 0.508 176.618 176.094 0.027 0.000 0.474 7 V CA 1.467 63.779 62.300 0.019 0.000 1.226 7 V CB -1.643 30.188 31.823 0.014 0.000 1.428 7 V HN 0.658 nan 8.190 nan 0.000 1.010 8 E N 1.534 121.754 120.200 0.033 0.000 1.943 8 E HA 0.156 4.506 4.350 -0.000 0.000 0.254 8 E C 0.522 177.153 176.600 0.051 0.000 1.239 8 E CA 0.595 57.026 56.400 0.050 0.000 1.027 8 E CB -0.104 29.623 29.700 0.046 0.000 1.087 8 E HN 1.042 nan 8.360 nan 0.000 0.437 9 I N 1.402 122.004 120.570 0.054 0.000 2.682 9 I HA 0.250 4.420 4.170 -0.000 0.000 0.302 9 I C -2.015 174.146 176.117 0.074 0.000 1.180 9 I CA -1.973 59.357 61.300 0.049 0.000 1.146 9 I CB 0.536 38.554 38.000 0.031 0.000 1.756 9 I HN -0.051 nan 8.210 nan 0.000 0.559 10 P HA 0.184 nan 4.420 nan 0.000 0.260 10 P C 0.477 177.841 177.300 0.108 0.000 1.651 10 P CA -0.208 63.005 63.100 0.188 0.000 1.139 10 P CB 1.006 32.850 31.700 0.239 0.000 1.756 11 R N 3.350 123.901 120.500 0.085 0.000 1.411 11 R HA -0.125 4.215 4.340 -0.000 0.000 0.089 11 R C 1.777 178.103 176.300 0.044 0.000 0.475 11 R CA 1.230 57.361 56.100 0.052 0.000 1.937 11 R CB -1.357 28.967 30.300 0.040 0.000 0.472 11 R HN 0.286 nan 8.270 nan 0.000 0.755 12 N N 1.345 120.068 118.700 0.039 0.000 2.724 12 N HA -0.116 4.624 4.740 -0.000 0.000 0.198 12 N C -0.805 174.725 175.510 0.033 0.000 1.301 12 N CA 0.688 53.756 53.050 0.030 0.000 0.942 12 N CB 0.025 38.528 38.487 0.025 0.000 1.033 12 N HN 0.162 nan 8.380 nan 0.000 0.447 13 K N 1.544 121.970 120.400 0.044 0.000 2.478 13 K HA 0.142 4.462 4.320 -0.000 0.000 0.236 13 K C -0.155 176.433 176.600 -0.020 0.000 1.021 13 K CA -0.646 55.659 56.287 0.030 0.000 1.010 13 K CB 1.235 33.790 32.500 0.092 0.000 1.331 13 K HN 0.224 nan 8.250 nan 0.000 0.470 14 R N -0.426 120.059 120.500 -0.024 0.000 2.395 14 R HA -0.245 4.095 4.340 -0.000 0.000 0.379 14 R C 0.787 177.048 176.300 -0.066 0.000 0.944 14 R CA 0.237 56.313 56.100 -0.039 0.000 1.169 14 R CB -0.978 29.299 30.300 -0.037 0.000 0.855 14 R HN 0.126 nan 8.270 nan 0.000 0.445 15 V N 1.301 121.182 119.914 -0.055 0.000 2.217 15 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 15 V C 2.410 178.441 176.094 -0.105 0.000 1.050 15 V CA 2.545 64.809 62.300 -0.061 0.000 1.007 15 V CB -1.142 30.656 31.823 -0.041 0.000 0.639 15 V HN 1.052 nan 8.190 nan 0.000 0.452 16 D N 0.510 120.849 120.400 -0.102 0.000 2.158 16 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 16 D C 1.839 177.993 176.300 -0.242 0.000 0.995 16 D CA 1.938 55.856 54.000 -0.136 0.000 0.846 16 D CB -1.019 39.726 40.800 -0.091 0.000 0.941 16 D HN 0.354 nan 8.370 nan 0.000 0.456 17 V N 1.076 120.834 119.914 -0.260 0.000 2.358 17 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 17 V C 2.825 178.404 176.094 -0.858 0.000 1.047 17 V CA 1.675 63.704 62.300 -0.452 0.000 1.035 17 V CB -1.183 30.504 31.823 -0.227 0.000 0.658 17 V HN 0.432 nan 8.190 nan 0.000 0.452 18 A N 1.775 124.324 122.820 -0.451 0.000 1.842 18 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 18 A C 2.208 179.561 177.584 -0.384 0.000 1.206 18 A CA 2.558 54.397 52.037 -0.329 0.000 0.630 18 A CB -0.947 17.978 19.000 -0.125 0.000 0.839 18 A HN 0.608 nan 8.150 nan 0.000 0.447 19 L N -1.344 119.720 121.223 -0.264 0.000 1.997 19 L HA -0.238 4.102 4.340 -0.000 0.000 0.227 19 L C 2.058 178.778 176.870 -0.250 0.000 1.087 19 L CA 3.067 57.777 54.840 -0.217 0.000 0.797 19 L CB -2.196 39.753 42.059 -0.184 0.000 0.902 19 L HN 0.252 nan 8.230 nan 0.000 0.441 20 T N -0.956 113.406 114.554 -0.319 0.000 2.896 20 T HA -0.210 4.140 4.350 -0.000 0.000 0.270 20 T C 1.537 176.223 174.700 -0.023 0.000 1.104 20 T CA 1.914 63.886 62.100 -0.213 0.000 1.115 20 T CB -0.682 68.067 68.868 -0.199 0.000 0.843 20 T HN 0.560 nan 8.240 nan 0.000 0.523 21 Y N 0.177 120.432 120.300 -0.076 0.000 2.546 21 Y HA 0.251 4.801 4.550 -0.000 0.000 0.287 21 Y C 0.943 176.810 175.900 -0.054 0.000 1.158 21 Y CA -0.611 57.453 58.100 -0.060 0.000 1.307 21 Y CB -0.055 38.381 38.460 -0.039 0.000 1.036 21 Y HN 0.204 nan 8.280 nan 0.000 0.532 22 I N 0.149 120.761 120.570 0.070 0.000 2.428 22 I HA -0.028 4.142 4.170 -0.000 0.000 0.289 22 I C -0.117 176.011 176.117 0.018 0.000 1.019 22 I CA -0.818 60.504 61.300 0.035 0.000 1.351 22 I CB 0.430 38.415 38.000 -0.024 0.000 1.412 22 I HN 0.039 nan 8.210 nan 0.000 0.513 23 Y N 5.182 125.462 120.300 -0.034 0.000 2.729 23 Y HA 0.185 4.735 4.550 -0.000 0.000 0.331 23 Y C 1.197 177.052 175.900 -0.075 0.000 1.208 23 Y CA 1.199 59.276 58.100 -0.038 0.000 1.521 23 Y CB 0.216 38.661 38.460 -0.025 0.000 1.233 23 Y HN 0.855 nan 8.280 nan 0.000 0.539 24 G N 6.001 114.712 108.800 -0.150 0.000 2.167 24 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.194 24 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.194 24 G C -0.690 174.059 174.900 -0.252 0.000 1.027 24 G CA -0.108 44.939 45.100 -0.089 0.000 0.717 24 G HN 0.660 nan 8.290 nan 0.000 0.501 25 I N -0.687 119.742 120.570 -0.236 0.000 2.610 25 I HA 0.725 4.895 4.170 -0.000 0.000 0.289 25 I C 0.496 176.513 176.117 -0.167 0.000 1.163 25 I CA -0.379 60.771 61.300 -0.250 0.000 1.044 25 I CB 1.796 39.643 38.000 -0.254 0.000 1.251 25 I HN 0.469 nan 8.210 nan 0.000 0.424 26 G N 4.372 113.082 108.800 -0.150 0.000 2.500 26 G HA2 0.308 4.268 3.960 -0.000 0.000 0.299 26 G HA3 0.308 4.268 3.960 -0.000 0.000 0.299 26 G C -1.149 173.708 174.900 -0.073 0.000 1.242 26 G CA -0.602 44.442 45.100 -0.093 0.000 0.859 26 G HN 0.306 nan 8.290 nan 0.000 0.481 27 K N -0.567 119.811 120.400 -0.037 0.000 2.185 27 K HA 0.452 4.772 4.320 -0.000 0.000 0.245 27 K C 1.635 178.245 176.600 0.017 0.000 1.035 27 K CA 0.901 57.181 56.287 -0.011 0.000 0.847 27 K CB 0.062 32.562 32.500 0.000 0.000 1.056 27 K HN 1.771 nan 8.250 nan 0.000 0.518 28 A N -0.218 122.633 122.820 0.053 0.000 1.467 28 A HA -0.331 3.989 4.320 -0.000 0.000 0.224 28 A C 1.845 179.548 177.584 0.200 0.000 0.387 28 A CA 2.047 54.151 52.037 0.112 0.000 1.098 28 A CB -1.191 17.873 19.000 0.107 0.000 1.464 28 A HN 0.663 nan 8.150 nan 0.000 0.719 29 R N -0.573 119.995 120.500 0.112 0.000 2.070 29 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 29 R C 2.670 178.972 176.300 0.004 0.000 1.138 29 R CA 2.142 58.219 56.100 -0.039 0.000 0.936 29 R CB -1.312 28.771 30.300 -0.362 0.000 0.839 29 R HN 1.132 nan 8.270 nan 0.000 0.429 30 A N 1.690 124.487 122.820 -0.038 0.000 1.903 30 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 30 A C 2.149 179.771 177.584 0.064 0.000 1.191 30 A CA 2.076 54.103 52.037 -0.017 0.000 0.638 30 A CB -0.378 18.595 19.000 -0.045 0.000 0.823 30 A HN 0.165 nan 8.150 nan 0.000 0.451 31 K N -0.085 120.369 120.400 0.090 0.000 1.965 31 K HA -0.118 4.202 4.320 -0.000 0.000 0.218 31 K C 1.985 178.669 176.600 0.140 0.000 1.048 31 K CA 1.924 58.268 56.287 0.095 0.000 0.960 31 K CB -0.492 32.056 32.500 0.081 0.000 0.732 31 K HN 0.648 nan 8.250 nan 0.000 0.444 32 E N 0.004 120.333 120.200 0.215 0.000 2.097 32 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 32 E C 1.985 178.777 176.600 0.321 0.000 1.000 32 E CA 1.150 57.680 56.400 0.217 0.000 0.804 32 E CB -0.214 29.595 29.700 0.182 0.000 0.740 32 E HN 0.365 nan 8.360 nan 0.000 0.454 33 A N 1.430 124.577 122.820 0.544 0.000 1.851 33 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 33 A C 2.246 179.934 177.584 0.175 0.000 1.195 33 A CA 1.288 53.713 52.037 0.647 0.000 0.622 33 A CB -0.843 18.445 19.000 0.480 0.000 0.831 33 A HN 0.138 nan 8.150 nan 0.000 0.444 34 L N -1.154 120.119 121.223 0.083 0.000 2.046 34 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 34 L C 2.695 179.519 176.870 -0.076 0.000 1.077 34 L CA 1.755 56.582 54.840 -0.021 0.000 0.747 34 L CB -0.506 41.549 42.059 -0.007 0.000 0.896 34 L HN 0.397 nan 8.230 nan 0.000 0.432 35 E N 0.281 120.461 120.200 -0.032 0.000 2.021 35 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 35 E C 2.164 178.691 176.600 -0.122 0.000 1.015 35 E CA 1.631 58.001 56.400 -0.050 0.000 0.824 35 E CB -0.087 29.608 29.700 -0.007 0.000 0.762 35 E HN 0.193 nan 8.360 nan 0.000 0.454 36 K N -0.795 119.509 120.400 -0.160 0.000 2.057 36 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 36 K C 2.255 178.490 176.600 -0.608 0.000 1.049 36 K CA 1.713 57.836 56.287 -0.273 0.000 0.931 36 K CB -0.321 32.142 32.500 -0.062 0.000 0.714 36 K HN 0.116 nan 8.250 nan 0.000 0.440 37 T N -0.880 113.017 114.554 -1.094 0.000 2.951 37 T HA 0.054 4.404 4.350 -0.000 0.000 0.268 37 T C 0.291 174.789 174.700 -0.337 0.000 1.073 37 T CA 1.053 62.618 62.100 -0.893 0.000 1.134 37 T CB -0.331 68.089 68.868 -0.748 0.000 0.884 37 T HN 0.578 nan 8.240 nan 0.000 0.479 38 G N 1.881 110.527 108.800 -0.257 0.000 2.788 38 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.249 38 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.249 38 G C -0.382 174.464 174.900 -0.091 0.000 1.008 38 G CA -0.022 44.998 45.100 -0.134 0.000 1.220 38 G HN 1.029 nan 8.290 nan 0.000 0.506 39 I N -1.370 119.156 120.570 -0.073 0.000 2.702 39 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 39 I C -0.037 176.059 176.117 -0.036 0.000 1.342 39 I CA -1.271 60.001 61.300 -0.047 0.000 1.063 39 I CB 1.550 39.525 38.000 -0.041 0.000 1.331 39 I HN 0.430 nan 8.210 nan 0.000 0.427 40 N N 7.072 125.755 118.700 -0.028 0.000 2.034 40 N HA -0.056 4.684 4.740 -0.000 0.000 0.293 40 N C -1.602 173.894 175.510 -0.023 0.000 1.336 40 N CA -0.640 52.397 53.050 -0.023 0.000 0.819 40 N CB 0.788 39.265 38.487 -0.018 0.000 1.071 40 N HN 0.459 nan 8.380 nan 0.000 0.495 41 P HA -0.056 nan 4.420 nan 0.000 0.242 41 P C -0.026 177.261 177.300 -0.021 0.000 1.198 41 P CA 0.531 63.618 63.100 -0.021 0.000 0.756 41 P CB 0.251 31.941 31.700 -0.017 0.000 0.911 42 A N -0.776 122.033 122.820 -0.019 0.000 1.963 42 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 42 A C 0.879 178.454 177.584 -0.016 0.000 1.380 42 A CA 0.683 52.710 52.037 -0.016 0.000 0.690 42 A CB -1.511 17.482 19.000 -0.012 0.000 1.060 42 A HN 0.234 nan 8.150 nan 0.000 0.498 43 T N 0.935 115.480 114.554 -0.015 0.000 2.294 43 T HA -0.054 4.296 4.350 -0.000 0.000 0.201 43 T C 0.170 174.862 174.700 -0.014 0.000 1.146 43 T CA 0.252 62.344 62.100 -0.013 0.000 2.461 43 T CB -0.728 68.133 68.868 -0.013 0.000 0.998 43 T HN 0.388 nan 8.240 nan 0.000 0.396 44 R N 3.210 123.703 120.500 -0.011 0.000 2.522 44 R HA 0.259 4.599 4.340 -0.000 0.000 0.284 44 R C 1.482 177.778 176.300 -0.007 0.000 1.032 44 R CA -0.010 56.084 56.100 -0.010 0.000 1.049 44 R CB -0.062 30.236 30.300 -0.003 0.000 0.956 44 R HN 0.523 nan 8.270 nan 0.000 0.422 45 V N 5.459 125.368 119.914 -0.009 0.000 2.243 45 V HA -0.499 3.621 4.120 -0.000 0.000 0.258 45 V C 2.197 178.294 176.094 0.004 0.000 1.073 45 V CA 2.740 65.038 62.300 -0.003 0.000 1.069 45 V CB -0.763 31.063 31.823 0.004 0.000 0.681 45 V HN 0.996 nan 8.190 nan 0.000 0.457 46 K N 0.550 120.955 120.400 0.008 0.000 2.259 46 K HA -0.291 4.029 4.320 -0.000 0.000 0.206 46 K C 1.166 177.770 176.600 0.006 0.000 1.044 46 K CA 2.458 58.750 56.287 0.009 0.000 0.931 46 K CB -0.619 31.887 32.500 0.009 0.000 0.726 46 K HN 0.646 nan 8.250 nan 0.000 0.467 47 D N 0.522 120.924 120.400 0.003 0.000 2.349 47 D HA 0.043 4.683 4.640 -0.000 0.000 0.214 47 D C 0.468 176.769 176.300 0.001 0.000 1.063 47 D CA -0.063 53.938 54.000 0.002 0.000 0.847 47 D CB 0.177 40.977 40.800 -0.000 0.000 0.933 47 D HN 0.225 nan 8.370 nan 0.000 0.513 48 L N 2.084 123.309 121.223 0.002 0.000 2.433 48 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 48 L C 0.119 176.992 176.870 0.005 0.000 1.128 48 L CA 0.283 55.124 54.840 0.003 0.000 0.875 48 L CB 0.637 42.698 42.059 0.004 0.000 1.171 48 L HN -0.214 nan 8.230 nan 0.000 0.463 49 T N 4.070 118.627 114.554 0.004 0.000 2.867 49 T HA -0.039 4.311 4.350 -0.000 0.000 0.297 49 T C 1.133 175.838 174.700 0.008 0.000 0.989 49 T CA -0.168 61.935 62.100 0.006 0.000 1.159 49 T CB 0.761 69.631 68.868 0.004 0.000 0.928 49 T HN 0.659 nan 8.240 nan 0.000 0.538 50 E N 2.823 123.029 120.200 0.009 0.000 2.197 50 E HA -0.251 4.099 4.350 -0.000 0.000 0.205 50 E C 2.145 178.753 176.600 0.014 0.000 1.029 50 E CA 1.792 58.199 56.400 0.012 0.000 0.828 50 E CB -0.262 29.444 29.700 0.011 0.000 0.737 50 E HN 0.755 nan 8.360 nan 0.000 0.464 51 A N 0.802 123.629 122.820 0.012 0.000 1.845 51 A HA -0.274 4.046 4.320 -0.000 0.000 0.215 51 A C 2.014 179.607 177.584 0.016 0.000 1.195 51 A CA 1.878 53.922 52.037 0.013 0.000 0.616 51 A CB -0.611 18.395 19.000 0.010 0.000 0.832 51 A HN 0.289 nan 8.150 nan 0.000 0.443 52 E N -0.264 119.943 120.200 0.012 0.000 2.085 52 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 52 E C 1.980 178.593 176.600 0.021 0.000 0.994 52 E CA 1.308 57.715 56.400 0.012 0.000 0.801 52 E CB -0.471 29.232 29.700 0.005 0.000 0.743 52 E HN 0.390 nan 8.360 nan 0.000 0.453 53 V N 1.226 121.152 119.914 0.020 0.000 2.215 53 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 53 V C 2.403 178.519 176.094 0.037 0.000 1.047 53 V CA 1.927 64.243 62.300 0.026 0.000 0.999 53 V CB -0.760 31.076 31.823 0.021 0.000 0.635 53 V HN 0.144 nan 8.190 nan 0.000 0.450 54 V N 0.534 120.467 119.914 0.033 0.000 2.250 54 V HA -0.396 3.724 4.120 -0.000 0.000 0.253 54 V C 2.574 178.699 176.094 0.052 0.000 1.065 54 V CA 2.774 65.096 62.300 0.037 0.000 1.039 54 V CB -1.058 30.782 31.823 0.029 0.000 0.647 54 V HN 0.576 nan 8.190 nan 0.000 0.446 55 R N 0.367 120.897 120.500 0.050 0.000 2.113 55 R HA -0.196 4.144 4.340 -0.000 0.000 0.231 55 R C 2.274 178.641 176.300 0.111 0.000 1.129 55 R CA 2.057 58.196 56.100 0.065 0.000 0.915 55 R CB -0.967 29.359 30.300 0.044 0.000 0.837 55 R HN 0.416 nan 8.270 nan 0.000 0.430 56 L N 0.780 122.065 121.223 0.105 0.000 2.043 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 56 L C 2.968 179.976 176.870 0.231 0.000 1.075 56 L CA 1.785 56.729 54.840 0.174 0.000 0.752 56 L CB -0.835 41.283 42.059 0.098 0.000 0.891 56 L HN 0.288 nan 8.230 nan 0.000 0.432 57 R N 1.258 121.835 120.500 0.128 0.000 2.103 57 R HA -0.236 4.104 4.340 -0.000 0.000 0.234 57 R C 2.086 178.435 176.300 0.083 0.000 1.132 57 R CA 2.353 58.506 56.100 0.088 0.000 0.925 57 R CB -0.440 29.893 30.300 0.056 0.000 0.842 57 R HN 0.451 nan 8.270 nan 0.000 0.430 58 E N -0.319 119.931 120.200 0.083 0.000 2.118 58 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 58 E C 1.781 178.419 176.600 0.064 0.000 0.992 58 E CA 1.543 57.981 56.400 0.063 0.000 0.804 58 E CB -0.504 29.235 29.700 0.064 0.000 0.741 58 E HN 0.414 nan 8.360 nan 0.000 0.458 59 Y N 1.772 122.106 120.300 0.056 0.000 1.925 59 Y HA -0.349 4.201 4.550 0.000 0.000 0.228 59 Y C 2.249 178.226 175.900 0.129 0.000 1.066 59 Y CA 1.739 59.885 58.100 0.078 0.000 1.030 59 Y CB -0.863 37.642 38.460 0.075 0.000 0.921 59 Y HN -0.190 nan 8.280 nan 0.000 0.510 60 V N 1.577 121.167 119.914 -0.540 0.000 2.720 60 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 60 V C 2.442 178.473 176.094 -0.105 0.000 1.082 60 V CA 1.821 63.886 62.300 -0.391 0.000 1.101 60 V CB -0.790 31.038 31.823 0.009 0.000 0.693 60 V HN 0.501 nan 8.190 nan 0.000 0.479 61 E N 1.054 121.213 120.200 -0.068 0.000 2.072 61 E HA -0.311 4.039 4.350 -0.000 0.000 0.218 61 E C 1.955 178.550 176.600 -0.009 0.000 1.051 61 E CA 2.471 58.862 56.400 -0.014 0.000 0.880 61 E CB -0.248 29.454 29.700 0.003 0.000 0.783 61 E HN 0.662 nan 8.360 nan 0.000 0.473 62 N N -1.087 117.587 118.700 -0.042 0.000 2.322 62 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 62 N C 1.107 176.575 175.510 -0.068 0.000 1.088 62 N CA 0.887 53.919 53.050 -0.030 0.000 0.885 62 N CB 0.180 38.654 38.487 -0.022 0.000 1.013 62 N HN -0.037 nan 8.380 nan 0.000 0.472 63 T N 0.080 114.533 114.554 -0.168 0.000 3.320 63 T HA 0.010 4.360 4.350 -0.000 0.000 0.258 63 T C -0.638 173.919 174.700 -0.239 0.000 1.176 63 T CA 0.428 62.373 62.100 -0.258 0.000 1.037 63 T CB -0.265 68.282 68.868 -0.535 0.000 0.958 63 T HN 0.227 nan 8.240 nan 0.000 0.545 64 W N 0.181 121.370 121.300 -0.185 0.000 3.018 64 W HA 0.592 5.252 4.660 -0.000 0.000 0.382 64 W C -1.461 175.019 176.519 -0.065 0.000 1.161 64 W CA -0.946 56.330 57.345 -0.115 0.000 1.144 64 W CB 1.652 31.038 29.460 -0.124 0.000 1.499 64 W HN -0.240 nan 8.180 nan 0.000 0.596 65 K N 2.054 122.739 120.400 0.474 0.000 2.670 65 K HA 0.375 4.695 4.320 -0.000 0.000 0.274 65 K C -0.504 176.266 176.600 0.284 0.000 1.068 65 K CA -0.045 56.397 56.287 0.259 0.000 0.967 65 K CB 1.015 33.603 32.500 0.146 0.000 1.297 65 K HN 0.381 nan 8.250 nan 0.000 0.477 66 L N -1.240 120.080 121.223 0.163 0.000 3.155 66 L HA 0.717 5.057 4.340 -0.000 0.000 0.227 66 L C -0.183 176.759 176.870 0.120 0.000 1.287 66 L CA -1.145 53.791 54.840 0.159 0.000 1.500 66 L CB -0.119 41.973 42.059 0.055 0.000 1.649 66 L HN 0.348 nan 8.230 nan 0.000 0.487 67 E N 0.280 120.598 120.200 0.196 0.000 7.265 67 E HA -0.199 4.151 4.350 -0.000 0.000 0.164 67 E C 0.999 177.487 176.600 -0.188 0.000 1.481 67 E CA 1.709 58.162 56.400 0.089 0.000 2.570 67 E CB -1.186 28.536 29.700 0.036 0.000 1.722 67 E HN 1.067 nan 8.360 nan 0.000 0.432 68 G N 0.250 108.963 108.800 -0.145 0.000 2.596 68 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.223 68 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.223 68 G C 1.217 175.989 174.900 -0.214 0.000 1.120 68 G CA 1.993 46.976 45.100 -0.195 0.000 0.752 68 G HN 0.645 nan 8.290 nan 0.000 0.596 69 E N 0.708 120.824 120.200 -0.140 0.000 1.998 69 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 69 E C 2.421 178.930 176.600 -0.151 0.000 1.003 69 E CA 1.255 57.591 56.400 -0.106 0.000 0.829 69 E CB -1.086 28.586 29.700 -0.047 0.000 0.777 69 E HN 0.314 nan 8.360 nan 0.000 0.460 70 L N 0.257 121.401 121.223 -0.133 0.000 2.149 70 L HA -0.403 3.937 4.340 -0.000 0.000 0.223 70 L C 2.555 179.286 176.870 -0.232 0.000 1.089 70 L CA 2.342 57.121 54.840 -0.101 0.000 0.800 70 L CB -0.280 41.795 42.059 0.027 0.000 0.897 70 L HN 0.221 nan 8.230 nan 0.000 0.443 71 R N -0.354 119.842 120.500 -0.506 0.000 2.107 71 R HA -0.158 4.182 4.340 -0.000 0.000 0.223 71 R C 2.273 178.450 176.300 -0.205 0.000 1.138 71 R CA 1.336 57.165 56.100 -0.452 0.000 0.900 71 R CB -1.065 28.902 30.300 -0.555 0.000 0.814 71 R HN 0.486 nan 8.270 nan 0.000 0.437 72 A N 1.648 124.369 122.820 -0.166 0.000 2.023 72 A HA -0.310 4.010 4.320 -0.000 0.000 0.223 72 A C 2.150 179.689 177.584 -0.074 0.000 1.180 72 A CA 2.104 54.083 52.037 -0.098 0.000 0.659 72 A CB -0.565 18.388 19.000 -0.078 0.000 0.817 72 A HN 0.425 nan 8.150 nan 0.000 0.466 73 E N 0.242 120.396 120.200 -0.076 0.000 2.001 73 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 73 E C 2.040 178.617 176.600 -0.037 0.000 0.994 73 E CA 1.712 58.086 56.400 -0.044 0.000 0.815 73 E CB -1.005 28.677 29.700 -0.030 0.000 0.770 73 E HN 0.301 nan 8.360 nan 0.000 0.453 74 V N 2.102 121.994 119.914 -0.036 0.000 2.357 74 V HA -0.372 3.748 4.120 -0.000 0.000 0.257 74 V C 2.508 178.580 176.094 -0.037 0.000 1.082 74 V CA 2.241 64.529 62.300 -0.020 0.000 1.078 74 V CB -1.455 30.369 31.823 0.000 0.000 0.663 74 V HN 0.432 nan 8.190 nan 0.000 0.455 75 A N 0.388 123.179 122.820 -0.049 0.000 1.827 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 75 A C 2.521 180.084 177.584 -0.036 0.000 1.212 75 A CA 2.523 54.532 52.037 -0.047 0.000 0.624 75 A CB -1.390 17.579 19.000 -0.052 0.000 0.853 75 A HN 0.706 nan 8.150 nan 0.000 0.450 76 A N 0.710 123.512 122.820 -0.031 0.000 1.971 76 A HA -0.329 3.991 4.320 -0.000 0.000 0.222 76 A C 2.016 179.591 177.584 -0.016 0.000 1.182 76 A CA 2.543 54.567 52.037 -0.021 0.000 0.649 76 A CB -1.045 17.944 19.000 -0.019 0.000 0.818 76 A HN 0.848 nan 8.150 nan 0.000 0.458 77 N N 0.430 119.120 118.700 -0.017 0.000 2.092 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.189 77 N C 1.748 177.250 175.510 -0.014 0.000 1.040 77 N CA 1.931 54.975 53.050 -0.010 0.000 0.845 77 N CB -0.541 37.942 38.487 -0.006 0.000 1.017 77 N HN 0.509 nan 8.380 nan 0.000 0.426 78 I N 0.997 121.549 120.570 -0.030 0.000 2.264 78 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 78 I C 2.766 178.867 176.117 -0.028 0.000 1.111 78 I CA 0.898 62.170 61.300 -0.047 0.000 1.382 78 I CB -0.327 37.612 38.000 -0.102 0.000 1.060 78 I HN 0.142 nan 8.210 nan 0.000 0.418 79 K N 1.870 122.256 120.400 -0.024 0.000 1.971 79 K HA -0.242 4.078 4.320 -0.000 0.000 0.221 79 K C 2.264 178.864 176.600 -0.000 0.000 1.050 79 K CA 2.465 58.745 56.287 -0.012 0.000 0.967 79 K CB -0.427 32.065 32.500 -0.014 0.000 0.733 79 K HN 0.376 nan 8.250 nan 0.000 0.445 80 R N 2.012 122.512 120.500 0.001 0.000 2.140 80 R HA -0.167 4.173 4.340 -0.000 0.000 0.250 80 R C 2.466 178.776 176.300 0.016 0.000 1.150 80 R CA 2.132 58.237 56.100 0.007 0.000 0.966 80 R CB -1.421 28.882 30.300 0.006 0.000 0.869 80 R HN 0.370 nan 8.270 nan 0.000 0.445 81 L N -0.653 120.581 121.223 0.019 0.000 2.012 81 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 81 L C 2.080 178.976 176.870 0.042 0.000 1.073 81 L CA 2.015 56.875 54.840 0.034 0.000 0.748 81 L CB -0.920 41.164 42.059 0.042 0.000 0.891 81 L HN 0.210 nan 8.230 nan 0.000 0.431 82 M N 0.742 120.364 119.600 0.037 0.000 2.202 82 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 82 M C 1.692 178.012 176.300 0.033 0.000 1.063 82 M CA 1.839 57.163 55.300 0.041 0.000 1.097 82 M CB -1.282 31.336 32.600 0.030 0.000 1.382 82 M HN 0.409 nan 8.290 nan 0.000 0.413 83 D N 0.371 120.786 120.400 0.024 0.000 2.183 83 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 83 D C 1.761 178.074 176.300 0.022 0.000 0.962 83 D CA 0.552 54.564 54.000 0.020 0.000 0.849 83 D CB -0.031 40.777 40.800 0.013 0.000 0.978 83 D HN 0.428 nan 8.370 nan 0.000 0.488 84 I N -1.550 119.035 120.570 0.024 0.000 2.528 84 I HA 0.035 4.205 4.170 -0.000 0.000 0.129 84 I C 1.654 177.788 176.117 0.028 0.000 1.009 84 I CA 1.423 62.738 61.300 0.025 0.000 1.319 84 I CB -0.599 37.418 38.000 0.028 0.000 1.133 84 I HN 0.058 nan 8.210 nan 0.000 0.441 85 G N -0.381 108.441 108.800 0.036 0.000 4.189 85 G HA2 0.150 4.110 3.960 -0.000 0.000 0.220 85 G HA3 0.150 4.110 3.960 -0.000 0.000 0.220 85 G C 0.210 175.145 174.900 0.057 0.000 1.071 85 G CA 0.231 45.353 45.100 0.038 0.000 0.854 85 G HN 0.903 nan 8.290 nan 0.000 0.426 86 C N -0.245 119.098 119.300 0.070 0.000 2.550 86 C HA 0.240 4.700 4.460 -0.000 0.000 0.406 86 C C 1.687 176.776 174.990 0.166 0.000 1.366 86 C CA -0.460 58.620 59.018 0.103 0.000 1.712 86 C CB -1.089 26.702 27.740 0.085 0.000 2.613 86 C HN 0.471 nan 8.230 nan 0.000 0.608 87 Y N 2.918 123.227 120.300 0.015 0.000 2.009 87 Y HA -0.227 4.323 4.550 0.000 0.000 0.260 87 Y C 2.870 178.776 175.900 0.010 0.000 1.118 87 Y CA 1.756 59.862 58.100 0.010 0.000 1.087 87 Y CB -0.458 38.006 38.460 0.006 0.000 0.970 87 Y HN 0.802 nan 8.280 nan 0.000 0.481 88 R N 1.260 121.766 120.500 0.009 0.000 2.153 88 R HA -0.207 4.133 4.340 -0.000 0.000 0.252 88 R C 2.154 178.479 176.300 0.041 0.000 1.158 88 R CA 1.626 57.636 56.100 -0.149 0.000 0.975 88 R CB -1.232 28.970 30.300 -0.164 0.000 0.871 88 R HN 0.668 nan 8.270 nan 0.000 0.450 89 G N 1.359 110.223 108.800 0.107 0.000 2.545 89 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 89 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 89 G C 1.662 176.642 174.900 0.134 0.000 1.218 89 G CA 1.085 46.263 45.100 0.129 0.000 0.787 89 G HN 0.335 nan 8.290 nan 0.000 0.571 90 L N -0.135 121.163 121.223 0.125 0.000 2.079 90 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 90 L C 3.151 180.078 176.870 0.095 0.000 1.081 90 L CA 0.859 55.761 54.840 0.104 0.000 0.752 90 L CB -0.396 41.718 42.059 0.092 0.000 0.896 90 L HN 0.083 nan 8.230 nan 0.000 0.433 91 R N -0.388 120.170 120.500 0.096 0.000 2.136 91 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 91 R C 2.282 178.555 176.300 -0.046 0.000 1.131 91 R CA 1.858 57.961 56.100 0.005 0.000 0.937 91 R CB -1.111 29.129 30.300 -0.099 0.000 0.863 91 R HN 0.482 nan 8.270 nan 0.000 0.435 92 H N 0.031 119.117 119.070 0.028 0.000 2.319 92 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 92 H C 2.213 177.555 175.328 0.023 0.000 1.092 92 H CA 1.641 57.700 56.048 0.019 0.000 1.302 92 H CB -0.217 29.553 29.762 0.014 0.000 1.373 92 H HN 0.183 nan 8.280 nan 0.000 0.497 93 R N 0.309 120.900 120.500 0.151 0.000 2.196 93 R HA -0.214 4.126 4.340 -0.000 0.000 0.259 93 R C 2.063 178.404 176.300 0.069 0.000 1.154 93 R CA 1.877 58.032 56.100 0.092 0.000 0.976 93 R CB 0.166 30.510 30.300 0.072 0.000 0.888 93 R HN 0.113 nan 8.270 nan 0.000 0.453 94 R N -2.043 118.492 120.500 0.058 0.000 2.156 94 R HA 0.154 4.494 4.340 -0.000 0.000 0.207 94 R C 1.045 177.369 176.300 0.041 0.000 1.040 94 R CA 1.020 57.145 56.100 0.041 0.000 1.013 94 R CB 0.200 30.519 30.300 0.030 0.000 0.931 94 R HN 0.509 nan 8.270 nan 0.000 0.465 95 G N 1.472 110.297 108.800 0.042 0.000 2.226 95 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.176 95 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.176 95 G C -0.151 174.751 174.900 0.004 0.000 1.042 95 G CA 0.122 45.249 45.100 0.044 0.000 0.732 95 G HN 0.224 nan 8.290 nan 0.000 0.494 96 L N -1.989 119.213 121.223 -0.034 0.000 2.344 96 L HA 0.854 5.194 4.340 -0.000 0.000 0.272 96 L C -1.916 174.896 176.870 -0.097 0.000 1.035 96 L CA -2.889 51.926 54.840 -0.043 0.000 0.807 96 L CB 1.008 43.052 42.059 -0.024 0.000 1.237 96 L HN -0.104 nan 8.230 nan 0.000 0.442 97 P HA -0.077 nan 4.420 nan 0.000 0.250 97 P C 0.712 177.919 177.300 -0.155 0.000 1.161 97 P CA 0.165 63.209 63.100 -0.093 0.000 0.863 97 P CB 0.551 32.221 31.700 -0.051 0.000 0.827 98 V N 4.204 123.947 119.914 -0.286 0.000 3.510 98 V HA -0.022 4.098 4.120 -0.000 0.000 0.270 98 V C 1.937 177.893 176.094 -0.230 0.000 1.201 98 V CA 1.164 63.243 62.300 -0.368 0.000 1.166 98 V CB -1.019 30.276 31.823 -0.880 0.000 0.825 98 V HN 0.482 nan 8.190 nan 0.000 0.484 99 R N -0.143 120.269 120.500 -0.146 0.000 2.586 99 R HA 0.404 4.744 4.340 -0.000 0.000 0.336 99 R C 1.317 177.567 176.300 -0.084 0.000 1.060 99 R CA 0.682 56.725 56.100 -0.094 0.000 1.079 99 R CB 0.943 31.216 30.300 -0.045 0.000 1.317 99 R HN 0.514 nan 8.270 nan 0.000 0.568 100 G N 0.730 109.472 108.800 -0.096 0.000 4.244 100 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 100 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 100 G C -0.059 174.816 174.900 -0.042 0.000 1.665 100 G CA -0.004 45.057 45.100 -0.064 0.000 1.315 100 G HN 0.304 nan 8.290 nan 0.000 0.637 101 Q N -1.107 118.673 119.800 -0.033 0.000 0.593 101 Q HA -0.182 4.158 4.340 -0.000 0.000 0.415 101 Q C 1.356 177.348 176.000 -0.014 0.000 1.074 101 Q CA 2.162 57.952 55.803 -0.022 0.000 0.285 101 Q CB -0.277 28.446 28.738 -0.024 0.000 5.559 101 Q HN 0.915 nan 8.270 nan 0.000 0.362 102 R N 0.076 120.570 120.500 -0.009 0.000 2.093 102 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 102 R C 1.364 177.662 176.300 -0.003 0.000 1.101 102 R CA 2.550 58.648 56.100 -0.004 0.000 0.979 102 R CB -0.443 29.855 30.300 -0.003 0.000 0.877 102 R HN 1.065 nan 8.270 nan 0.000 0.441 103 T N -3.460 111.090 114.554 -0.006 0.000 10.821 103 T HA -0.444 3.906 4.350 -0.000 0.000 0.414 103 T C 1.443 176.144 174.700 0.001 0.000 1.476 103 T CA 2.038 64.136 62.100 -0.004 0.000 2.451 103 T CB -1.451 67.416 68.868 -0.001 0.000 2.897 103 T HN 0.562 nan 8.240 nan 0.000 1.057 104 R N 2.844 123.345 120.500 0.002 0.000 2.092 104 R HA 0.029 4.369 4.340 -0.000 0.000 0.226 104 R C 0.886 177.187 176.300 0.002 0.000 1.140 104 R CA 1.924 58.026 56.100 0.003 0.000 0.910 104 R CB -0.568 29.734 30.300 0.003 0.000 0.822 104 R HN 0.787 nan 8.270 nan 0.000 0.433 105 T N 0.171 114.726 114.554 0.001 0.000 2.786 105 T HA 0.395 4.745 4.350 -0.000 0.000 0.283 105 T C -1.092 173.607 174.700 -0.000 0.000 0.992 105 T CA -0.939 61.161 62.100 0.001 0.000 0.954 105 T CB 1.060 69.928 68.868 0.001 0.000 0.934 105 T HN 0.561 nan 8.240 nan 0.000 0.440 106 N N 1.278 119.978 118.700 -0.000 0.000 4.133 106 N HA -0.039 4.701 4.740 -0.000 0.000 0.316 106 N C -0.008 175.501 175.510 -0.002 0.000 2.208 106 N CA 0.583 53.633 53.050 -0.000 0.000 2.916 106 N CB -1.238 37.249 38.487 -0.000 0.000 0.314 106 N HN 1.689 nan 8.380 nan 0.000 0.696 107 A N 1.230 124.049 122.820 -0.002 0.000 2.265 107 A HA 0.063 4.383 4.320 -0.000 0.000 0.224 107 A C 1.141 178.726 177.584 0.001 0.000 2.885 107 A CA -0.211 51.824 52.037 -0.003 0.000 1.763 107 A CB -0.085 18.909 19.000 -0.009 0.000 0.191 107 A HN 0.473 nan 8.150 nan 0.000 0.698 108 R N 0.120 120.622 120.500 0.002 0.000 2.127 108 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 108 R C 1.820 178.124 176.300 0.008 0.000 1.134 108 R CA 2.022 58.125 56.100 0.005 0.000 0.975 108 R CB -1.533 28.770 30.300 0.004 0.000 0.865 108 R HN 0.542 nan 8.270 nan 0.000 0.447 109 T N 1.130 115.689 114.554 0.008 0.000 2.737 109 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 109 T C 1.871 176.582 174.700 0.018 0.000 1.040 109 T CA 2.126 64.233 62.100 0.012 0.000 1.142 109 T CB -0.128 68.747 68.868 0.011 0.000 0.861 109 T HN 0.230 nan 8.240 nan 0.000 0.456 110 R N 1.321 121.831 120.500 0.016 0.000 2.057 110 R HA 0.168 4.508 4.340 -0.000 0.000 0.224 110 R C 2.265 178.579 176.300 0.022 0.000 1.136 110 R CA 1.592 57.706 56.100 0.023 0.000 0.968 110 R CB -0.434 29.870 30.300 0.007 0.000 0.863 110 R HN 0.231 nan 8.270 nan 0.000 0.433 111 K N -0.578 119.830 120.400 0.013 0.000 2.097 111 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 111 K C -0.055 176.553 176.600 0.015 0.000 1.049 111 K CA 1.230 57.524 56.287 0.013 0.000 0.933 111 K CB -0.163 32.341 32.500 0.007 0.000 0.717 111 K HN 0.436 nan 8.250 nan 0.000 0.442 112 G N 0.540 109.348 108.800 0.013 0.000 2.479 112 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 112 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 112 G C -2.735 172.170 174.900 0.009 0.000 1.295 112 G CA -0.658 44.449 45.100 0.012 0.000 0.922 112 G HN 0.092 nan 8.290 nan 0.000 0.582 113 P HA 0.096 nan 4.420 nan 0.000 0.269 113 P C 0.263 177.566 177.300 0.005 0.000 1.200 113 P CA 0.208 63.312 63.100 0.006 0.000 0.779 113 P CB 0.287 31.990 31.700 0.005 0.000 0.841 114 R N 1.106 121.608 120.500 0.004 0.000 2.570 114 R HA 0.099 4.439 4.340 -0.000 0.000 0.277 114 R C 0.874 177.176 176.300 0.004 0.000 1.039 114 R CA 0.399 56.501 56.100 0.004 0.000 1.065 114 R CB 0.088 30.390 30.300 0.003 0.000 0.964 114 R HN 0.449 nan 8.270 nan 0.000 0.428 115 K N 1.984 122.386 120.400 0.004 0.000 2.954 115 K HA 0.056 4.376 4.320 -0.000 0.000 0.171 115 K C -0.739 175.863 176.600 0.003 0.000 1.079 115 K CA -0.224 56.065 56.287 0.004 0.000 0.908 115 K CB 0.663 33.166 32.500 0.004 0.000 1.142 115 K HN 0.707 nan 8.250 nan 0.000 0.613 116 T N -0.939 113.616 114.554 0.003 0.000 2.831 116 T HA 0.036 4.386 4.350 -0.000 0.000 0.291 116 T C 1.151 175.853 174.700 0.002 0.000 0.981 116 T CA -0.584 61.518 62.100 0.002 0.000 1.174 116 T CB 0.673 69.542 68.868 0.002 0.000 0.929 116 T HN 0.029 nan 8.240 nan 0.000 0.532 117 V N 3.762 123.678 119.914 0.002 0.000 2.620 117 V HA 0.429 4.549 4.120 -0.000 0.000 0.194 117 V C 2.110 178.205 176.094 0.002 0.000 1.155 117 V CA 0.943 63.245 62.300 0.002 0.000 1.265 117 V CB -1.136 30.688 31.823 0.002 0.000 0.841 117 V HN 1.084 nan 8.190 nan 0.000 0.488 118 A N -1.355 121.466 122.820 0.002 0.000 1.949 118 A HA 0.733 5.053 4.320 -0.000 0.000 0.200 118 A C 0.857 178.441 177.584 0.001 0.000 2.254 118 A CA 0.750 52.788 52.037 0.001 0.000 1.206 118 A CB 0.402 19.403 19.000 0.001 0.000 1.110 118 A HN 1.795 nan 8.150 nan 0.000 0.628 119 G N -0.953 107.848 108.800 0.001 0.000 2.316 119 G HA2 0.250 4.210 3.960 -0.000 0.000 0.468 119 G HA3 0.250 4.210 3.960 -0.000 0.000 0.468 119 G C -0.165 174.736 174.900 0.001 0.000 1.523 119 G CA 0.201 45.302 45.100 0.001 0.000 0.972 119 G HN 0.469 nan 8.290 nan 0.000 0.667 120 K N 0.108 120.509 120.400 0.001 0.000 2.118 120 K HA 0.463 4.783 4.320 -0.000 0.000 0.204 120 K C 0.426 177.026 176.600 0.001 0.000 1.049 120 K CA 1.081 57.368 56.287 0.001 0.000 1.016 120 K CB -0.044 32.457 32.500 0.001 0.000 1.204 120 K HN 0.726 nan 8.250 nan 0.000 0.456 121 K N 0.403 120.803 120.400 0.001 0.000 2.126 121 K HA 0.046 4.366 4.320 -0.000 0.000 0.256 121 K C -2.216 174.385 176.600 0.001 0.000 1.822 121 K CA 0.309 56.596 56.287 0.001 0.000 0.766 121 K CB -0.884 31.616 32.500 0.001 0.000 1.394 121 K HN 0.504 nan 8.250 nan 0.000 0.363 122 K N 1.346 121.747 120.400 0.001 0.000 4.624 122 K HA 0.125 4.445 4.320 -0.000 0.000 0.703 122 K C -1.649 174.952 176.600 0.000 0.000 1.220 122 K CA 0.779 57.066 56.287 0.000 0.000 1.390 122 K CB -1.458 31.043 32.500 0.000 0.000 2.158 122 K HN 1.173 nan 8.250 nan 0.000 0.346 123 A N 3.909 126.729 122.820 0.001 0.000 1.246 123 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 123 A C -2.364 175.221 177.584 0.001 0.000 1.117 123 A CA -0.536 51.501 52.037 0.001 0.000 0.895 123 A CB 0.080 19.081 19.000 0.001 0.000 0.766 123 A HN 0.357 nan 8.150 nan 0.000 0.413 124 P HA -0.187 nan 4.420 nan 0.000 0.094 124 P C 0.680 177.981 177.300 0.001 0.000 0.730 124 P CA 1.516 64.616 63.100 0.001 0.000 1.053 124 P CB -0.155 31.545 31.700 0.001 0.000 1.671 125 R N 1.185 121.685 120.500 0.001 0.000 2.547 125 R HA 0.248 4.588 4.340 -0.000 0.000 0.258 125 R C 0.627 176.928 176.300 0.001 0.000 1.115 125 R CA -0.055 56.045 56.100 0.001 0.000 1.152 125 R CB 0.348 30.648 30.300 0.001 0.000 1.221 125 R HN 0.178 nan 8.270 nan 0.000 0.539 126 K N 0.000 120.401 120.400 0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.288 56.287 0.001 0.000 0.838 126 K CB 0.000 32.501 32.500 0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543