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_Q 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 0.000 177.568 177.584 -0.027 0.000 1.274 3 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 4 c N 3.193 121.768 118.600 -0.040 0.000 3.164 4 c HA 0.723 5.293 4.570 0.000 0.000 0.250 4 c C 0.833 174.885 174.090 -0.064 0.000 1.151 4 c CA 0.287 56.579 56.329 -0.063 0.000 1.449 4 c CB -1.280 41.184 42.510 -0.077 0.000 1.825 4 c HN 1.901 nan 8.230 nan 0.000 0.478 5 A N 4.216 127.002 122.820 -0.057 0.000 2.409 5 A HA 0.383 4.703 4.320 0.000 0.000 0.246 5 A C 1.223 178.771 177.584 -0.060 0.000 1.099 5 A CA 0.153 52.160 52.037 -0.050 0.000 0.789 5 A CB 0.119 19.095 19.000 -0.041 0.000 1.053 5 A HN 1.005 nan 8.150 nan 0.000 0.503 6 M N 0.380 119.950 119.600 -0.049 0.000 2.213 6 M HA -0.061 4.419 4.480 0.000 0.000 0.263 6 M C 1.418 177.686 176.300 -0.053 0.000 1.062 6 M CA 1.623 56.892 55.300 -0.051 0.000 1.105 6 M CB -0.852 31.725 32.600 -0.038 0.000 1.385 6 M HN 0.652 nan 8.290 nan 0.000 0.417 7 L N -0.578 120.617 121.223 -0.047 0.000 2.027 7 L HA -0.178 4.162 4.340 0.000 0.000 0.206 7 L C 2.265 179.096 176.870 -0.065 0.000 1.074 7 L CA 1.419 56.233 54.840 -0.044 0.000 0.745 7 L CB -0.940 41.100 42.059 -0.033 0.000 0.898 7 L HN 0.338 nan 8.230 nan 0.000 0.433 8 E N 0.119 120.273 120.200 -0.078 0.000 2.160 8 E HA -0.238 4.112 4.350 0.000 0.000 0.195 8 E C 2.295 178.798 176.600 -0.161 0.000 0.991 8 E CA 1.075 57.407 56.400 -0.113 0.000 0.810 8 E CB -0.094 29.542 29.700 -0.107 0.000 0.742 8 E HN 0.500 nan 8.360 nan 0.000 0.466 9 R N 0.633 121.050 120.500 -0.139 0.000 2.057 9 R HA -0.019 4.321 4.340 0.000 0.000 0.229 9 R C 2.538 178.758 176.300 -0.135 0.000 1.136 9 R CA 0.985 56.989 56.100 -0.161 0.000 0.952 9 R CB -0.461 29.764 30.300 -0.125 0.000 0.848 9 R HN 0.091 nan 8.270 nan 0.000 0.430 10 A N 1.915 124.684 122.820 -0.086 0.000 1.927 10 A HA -0.278 4.042 4.320 0.000 0.000 0.220 10 A C 2.130 179.681 177.584 -0.055 0.000 1.185 10 A CA 1.891 53.896 52.037 -0.053 0.000 0.639 10 A CB -0.451 18.530 19.000 -0.031 0.000 0.820 10 A HN 0.273 nan 8.150 nan 0.000 0.451 11 K N -0.568 119.783 120.400 -0.081 0.000 2.025 11 K HA -0.056 4.264 4.320 0.000 0.000 0.207 11 K C 1.837 178.354 176.600 -0.139 0.000 1.049 11 K CA 1.419 57.657 56.287 -0.082 0.000 0.933 11 K CB -0.250 32.196 32.500 -0.090 0.000 0.714 11 K HN 0.244 nan 8.250 nan 0.000 0.438 12 V N 2.260 122.003 119.914 -0.286 0.000 2.332 12 V HA -0.286 3.834 4.120 0.000 0.000 0.248 12 V C 2.162 178.109 176.094 -0.246 0.000 1.055 12 V CA 1.866 63.839 62.300 -0.545 0.000 1.038 12 V CB -0.483 30.831 31.823 -0.848 0.000 0.651 12 V HN 0.351 nan 8.190 nan 0.000 0.450 13 K N -0.291 120.032 120.400 -0.127 0.000 1.985 13 K HA -0.215 4.105 4.320 0.000 0.000 0.210 13 K C 2.016 178.710 176.600 0.157 0.000 1.047 13 K CA 1.747 58.060 56.287 0.044 0.000 0.932 13 K CB -0.589 31.924 32.500 0.020 0.000 0.716 13 K HN 0.381 nan 8.250 nan 0.000 0.439 14 D N 1.140 121.595 120.400 0.092 0.000 2.160 14 D HA -0.203 4.437 4.640 0.000 0.000 0.189 14 D C 1.923 178.338 176.300 0.193 0.000 1.003 14 D CA 1.549 55.625 54.000 0.127 0.000 0.846 14 D CB -0.108 40.749 40.800 0.095 0.000 0.949 14 D HN 0.311 nan 8.370 nan 0.000 0.446 15 E N -0.334 119.954 120.200 0.147 0.000 2.072 15 E HA -0.148 4.202 4.350 0.000 0.000 0.191 15 E C 2.161 178.958 176.600 0.330 0.000 0.985 15 E CA 0.402 56.838 56.400 0.061 0.000 0.801 15 E CB -0.303 29.220 29.700 -0.295 0.000 0.750 15 E HN 0.511 nan 8.360 nan 0.000 0.452 16 W N 2.006 123.508 121.300 0.335 0.000 2.318 16 W HA -0.290 4.370 4.660 0.000 0.000 0.313 16 W C 2.175 178.814 176.519 0.200 0.000 1.221 16 W CA 1.841 59.393 57.345 0.346 0.000 1.266 16 W CB -0.270 29.353 29.460 0.271 0.000 1.150 16 W HN 0.056 nan 8.180 nan 0.000 0.496 17 A N 1.176 124.059 122.820 0.106 0.000 1.873 17 A HA -0.320 4.000 4.320 0.000 0.000 0.218 17 A C 1.915 179.457 177.584 -0.071 0.000 1.193 17 A CA 2.838 54.863 52.037 -0.020 0.000 0.629 17 A CB -1.181 17.888 19.000 0.116 0.000 0.826 17 A HN 0.307 nan 8.150 nan 0.000 0.447 18 K N -0.275 120.178 120.400 0.089 0.000 2.032 18 K HA -0.070 4.250 4.320 0.000 0.000 0.209 18 K C 2.049 178.665 176.600 0.026 0.000 1.048 18 K CA 1.782 58.139 56.287 0.116 0.000 0.927 18 K CB -0.521 32.187 32.500 0.347 0.000 0.712 18 K HN 0.396 nan 8.250 nan 0.000 0.441 19 A N -0.535 122.306 122.820 0.033 0.000 1.854 19 A HA -0.152 4.168 4.320 0.000 0.000 0.214 19 A C 2.110 179.405 177.584 -0.482 0.000 1.192 19 A CA 1.443 53.413 52.037 -0.111 0.000 0.611 19 A CB -1.075 17.912 19.000 -0.022 0.000 0.832 19 A HN 0.500 nan 8.150 nan 0.000 0.442 20 Y N 1.028 120.650 120.300 -1.131 0.000 2.384 20 Y HA 0.160 4.710 4.550 0.000 0.000 0.289 20 Y C 1.444 176.963 175.900 -0.636 0.000 1.152 20 Y CA 0.900 58.182 58.100 -1.363 0.000 1.258 20 Y CB -0.950 36.443 38.460 -1.779 0.000 0.979 20 Y HN 0.674 nan 8.280 nan 0.000 0.549 21 G N -0.171 108.384 108.800 -0.409 0.000 2.750 21 G HA2 -0.286 3.674 3.960 0.000 0.000 0.228 21 G HA3 -0.286 3.674 3.960 0.000 0.000 0.228 21 G C 0.646 175.330 174.900 -0.360 0.000 1.367 21 G CA -0.018 44.896 45.100 -0.310 0.000 0.871 21 G HN 0.350 nan 8.290 nan 0.000 0.560 22 I N -0.175 120.244 120.570 -0.251 0.000 2.962 22 I HA 0.377 4.547 4.170 0.000 0.000 0.246 22 I C 2.417 178.406 176.117 -0.213 0.000 1.091 22 I CA 1.251 62.423 61.300 -0.212 0.000 1.469 22 I CB -0.389 37.536 38.000 -0.125 0.000 1.324 22 I HN 0.778 nan 8.210 nan 0.000 0.461 23 G N -0.155 108.549 108.800 -0.159 0.000 2.443 23 G HA2 0.293 4.254 3.960 0.000 0.000 0.188 23 G HA3 0.293 4.254 3.960 0.000 0.000 0.188 23 G C 1.412 176.255 174.900 -0.096 0.000 1.654 23 G CA 0.642 45.669 45.100 -0.122 0.000 0.685 23 G HN 0.274 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 0.469 4.789 4.320 0.000 0.000 0.218 24 A C 2.577 180.145 177.584 -0.028 0.000 1.157 24 A CA 1.942 53.959 52.037 -0.033 0.000 0.670 24 A CB -0.563 18.424 19.000 -0.022 0.000 0.804 24 A HN 0.939 nan 8.150 nan 0.000 0.453 25 A N 0.440 123.227 122.820 -0.055 0.000 1.972 25 A HA -0.166 4.154 4.320 0.000 0.000 0.219 25 A C 2.235 179.811 177.584 -0.013 0.000 1.169 25 A CA 1.365 53.378 52.037 -0.040 0.000 0.635 25 A CB -0.424 18.527 19.000 -0.081 0.000 0.810 25 A HN 0.569 nan 8.150 nan 0.000 0.446 26 R N -0.717 119.724 120.500 -0.100 0.000 2.073 26 R HA -0.095 4.245 4.340 0.000 0.000 0.234 26 R C 2.589 178.985 176.300 0.159 0.000 1.134 26 R CA 1.451 57.515 56.100 -0.061 0.000 0.952 26 R CB -0.773 29.325 30.300 -0.336 0.000 0.850 26 R HN 0.522 nan 8.270 nan 0.000 0.433 27 S N 1.078 116.828 115.700 0.085 0.000 2.353 27 S HA -0.221 4.249 4.470 0.000 0.000 0.222 27 S C 1.971 176.644 174.600 0.121 0.000 1.035 27 S CA 1.671 59.934 58.200 0.105 0.000 1.025 27 S CB -0.108 63.125 63.200 0.056 0.000 0.902 27 S HN 0.281 nan 8.310 nan 0.000 0.440 28 K N -0.536 119.920 120.400 0.094 0.000 2.020 28 K HA -0.196 4.124 4.320 0.000 0.000 0.212 28 K C 1.969 178.631 176.600 0.104 0.000 1.050 28 K CA 1.995 58.329 56.287 0.078 0.000 0.929 28 K CB -0.523 32.010 32.500 0.054 0.000 0.714 28 K HN 0.458 nan 8.250 nan 0.000 0.443 29 F N 0.927 120.886 119.950 0.015 0.000 2.065 29 F HA -0.162 4.365 4.527 0.000 0.000 0.298 29 F C 2.027 177.849 175.800 0.036 0.000 1.112 29 F CA 2.176 60.184 58.000 0.014 0.000 1.212 29 F CB -0.872 38.159 39.000 0.051 0.000 0.975 29 F HN 0.161 nan 8.300 nan 0.000 0.476 30 G N -0.151 108.838 108.800 0.314 0.000 2.476 30 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 30 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 30 G C 1.419 176.386 174.900 0.113 0.000 1.164 30 G CA 1.160 46.403 45.100 0.239 0.000 0.768 30 G HN 0.362 nan 8.290 nan 0.000 0.560 31 D N 0.854 121.306 120.400 0.086 0.000 2.149 31 D HA -0.052 4.588 4.640 0.000 0.000 0.198 31 D C 2.816 179.098 176.300 -0.030 0.000 0.990 31 D CA 1.206 55.247 54.000 0.069 0.000 0.839 31 D CB -0.333 40.503 40.800 0.059 0.000 0.948 31 D HN 0.316 nan 8.370 nan 0.000 0.460 32 A N 0.860 123.594 122.820 -0.143 0.000 1.855 32 A HA -0.135 4.185 4.320 0.000 0.000 0.215 32 A C 2.180 179.527 177.584 -0.394 0.000 1.191 32 A CA 1.041 52.925 52.037 -0.255 0.000 0.613 32 A CB -0.820 17.994 19.000 -0.310 0.000 0.829 32 A HN 0.244 nan 8.150 nan 0.000 0.442 33 L N -1.184 119.699 121.223 -0.566 0.000 1.971 33 L HA -0.186 4.154 4.340 0.000 0.000 0.215 33 L C 2.243 178.688 176.870 -0.708 0.000 1.072 33 L CA 2.270 56.665 54.840 -0.741 0.000 0.758 33 L CB -0.968 40.599 42.059 -0.821 0.000 0.889 33 L HN 0.580 nan 8.230 nan 0.000 0.433 34 W N 0.023 121.078 121.300 -0.409 0.000 2.374 34 W HA -0.125 4.535 4.660 0.000 0.000 0.288 34 W C 2.910 179.140 176.519 -0.483 0.000 1.218 34 W CA 1.679 58.738 57.345 -0.477 0.000 1.245 34 W CB -0.292 28.967 29.460 -0.335 0.000 1.126 34 W HN 0.189 nan 8.180 nan 0.000 0.545 35 R N 0.872 121.294 120.500 -0.131 0.000 2.091 35 R HA -0.189 4.151 4.340 0.000 0.000 0.238 35 R C 1.634 177.816 176.300 -0.198 0.000 1.136 35 R CA 2.130 58.172 56.100 -0.096 0.000 0.959 35 R CB -0.717 29.535 30.300 -0.080 0.000 0.856 35 R HN 0.290 nan 8.270 nan 0.000 0.437 36 N N -0.462 118.004 118.700 -0.389 0.000 2.058 36 N HA -0.155 4.585 4.740 0.000 0.000 0.191 36 N C 1.816 176.938 175.510 -0.646 0.000 1.037 36 N CA 1.470 54.141 53.050 -0.632 0.000 0.848 36 N CB -0.024 37.961 38.487 -0.838 0.000 1.021 36 N HN -0.008 nan 8.380 nan 0.000 0.422 37 V N 1.131 120.686 119.914 -0.597 0.000 2.250 37 V HA -0.281 3.839 4.120 0.000 0.000 0.250 37 V C 1.677 177.807 176.094 0.060 0.000 1.060 37 V CA 1.770 63.842 62.300 -0.381 0.000 1.030 37 V CB -0.747 30.718 31.823 -0.597 0.000 0.643 37 V HN 0.355 nan 8.190 nan 0.000 0.445 38 F N -0.266 119.701 119.950 0.028 0.000 2.661 38 F HA -0.021 4.506 4.527 0.000 0.000 0.298 38 F C 2.152 177.988 175.800 0.059 0.000 1.137 38 F CA 0.670 58.722 58.000 0.087 0.000 1.454 38 F CB -0.252 38.803 39.000 0.093 0.000 1.103 38 F HN 0.288 nan 8.300 nan 0.000 0.577 39 N N -1.042 117.769 118.700 0.185 0.000 2.402 39 N HA -0.093 4.647 4.740 0.000 0.000 0.174 39 N C 1.380 177.051 175.510 0.268 0.000 1.027 39 N CA 0.139 53.288 53.050 0.165 0.000 0.891 39 N CB 0.070 38.610 38.487 0.088 0.000 1.016 39 N HN 0.091 nan 8.380 nan 0.000 0.439 40 Y N 0.775 121.103 120.300 0.046 0.000 2.263 40 Y HA 0.178 4.728 4.550 0.000 0.000 0.292 40 Y C 0.954 176.893 175.900 0.065 0.000 1.130 40 Y CA -0.028 58.088 58.100 0.026 0.000 1.179 40 Y CB -0.031 38.420 38.460 -0.015 0.000 0.998 40 Y HN -0.076 nan 8.280 nan 0.000 0.532 41 A N 0.508 123.501 122.820 0.287 0.000 3.127 41 A HA 0.370 4.690 4.320 0.000 0.000 0.319 41 A C -1.832 175.882 177.584 0.218 0.000 1.104 41 A CA -1.003 51.169 52.037 0.224 0.000 0.802 41 A CB 0.293 19.437 19.000 0.240 0.000 1.193 41 A HN -0.035 nan 8.150 nan 0.000 0.479 42 P HA -0.185 nan 4.420 nan 0.000 0.220 42 P C 0.649 177.965 177.300 0.027 0.000 1.144 42 P CA 1.315 64.469 63.100 0.090 0.000 0.800 42 P CB 0.236 31.975 31.700 0.065 0.000 0.772 43 N N 0.133 118.868 118.700 0.058 0.000 2.409 43 N HA 0.008 4.748 4.740 0.000 0.000 0.179 43 N C 1.758 177.298 175.510 0.049 0.000 1.032 43 N CA 0.978 54.049 53.050 0.034 0.000 0.898 43 N CB -0.798 37.717 38.487 0.048 0.000 0.971 43 N HN 0.099 nan 8.380 nan 0.000 0.441 44 A N 0.273 123.172 122.820 0.132 0.000 2.209 44 A HA -0.026 4.294 4.320 0.000 0.000 0.212 44 A C 2.093 179.804 177.584 0.210 0.000 1.158 44 A CA 0.568 52.755 52.037 0.251 0.000 0.742 44 A CB -0.324 18.945 19.000 0.449 0.000 0.790 44 A HN 0.175 nan 8.150 nan 0.000 0.472 45 R N 0.192 120.571 120.500 -0.202 0.000 2.075 45 R HA -0.128 4.212 4.340 0.000 0.000 0.232 45 R C 1.063 177.233 176.300 -0.217 0.000 1.126 45 R CA 1.602 57.273 56.100 -0.715 0.000 0.963 45 R CB -0.253 29.500 30.300 -0.911 0.000 0.858 45 R HN 0.459 nan 8.270 nan 0.000 0.435 46 D N 0.576 120.898 120.400 -0.130 0.000 2.271 46 D HA -0.182 4.458 4.640 0.000 0.000 0.207 46 D C 1.798 178.063 176.300 -0.058 0.000 0.983 46 D CA 1.097 55.050 54.000 -0.080 0.000 0.878 46 D CB -0.075 40.689 40.800 -0.060 0.000 0.920 46 D HN 0.412 nan 8.370 nan 0.000 0.479 47 I N -0.134 120.407 120.570 -0.048 0.000 2.361 47 I HA -0.229 3.941 4.170 0.000 0.000 0.251 47 I C 1.089 176.987 176.117 -0.364 0.000 1.133 47 I CA 0.871 62.038 61.300 -0.222 0.000 1.413 47 I CB -0.186 37.603 38.000 -0.351 0.000 1.073 47 I HN -0.118 nan 8.210 nan 0.000 0.424 48 F N 1.121 121.066 119.950 -0.008 0.000 2.713 48 F HA 0.097 4.624 4.527 0.000 0.000 0.294 48 F C 1.926 177.678 175.800 -0.079 0.000 1.152 48 F CA -0.309 57.669 58.000 -0.036 0.000 1.385 48 F CB -0.694 38.354 39.000 0.081 0.000 0.981 48 F HN 0.138 nan 8.300 nan 0.000 0.514 49 E N -0.891 119.321 120.200 0.020 0.000 2.338 49 E HA -0.128 4.222 4.350 0.000 0.000 0.197 49 E C 1.578 178.175 176.600 -0.005 0.000 1.007 49 E CA 1.227 57.620 56.400 -0.012 0.000 0.849 49 E CB -0.293 29.384 29.700 -0.039 0.000 0.774 49 E HN 0.245 nan 8.360 nan 0.000 0.506 50 S N 0.798 116.488 115.700 -0.017 0.000 2.442 50 S HA -0.099 4.371 4.470 0.000 0.000 0.236 50 S C 1.630 176.232 174.600 0.003 0.000 1.007 50 S CA 1.205 59.393 58.200 -0.021 0.000 0.965 50 S CB 0.068 63.239 63.200 -0.048 0.000 0.773 50 S HN 0.454 nan 8.310 nan 0.000 0.504 51 V N -0.551 119.380 119.914 0.029 0.000 2.982 51 V HA 0.436 4.556 4.120 0.000 0.000 0.368 51 V C 0.149 176.335 176.094 0.154 0.000 1.350 51 V CA -0.668 61.677 62.300 0.074 0.000 1.251 51 V CB -1.423 30.397 31.823 -0.006 0.000 1.284 51 V HN 0.541 nan 8.190 nan 0.000 0.533 52 N N 1.717 120.459 118.700 0.071 0.000 2.696 52 N HA -0.240 4.500 4.740 0.000 0.000 0.256 52 N C 1.198 176.678 175.510 -0.050 0.000 1.031 52 N CA 0.497 53.564 53.050 0.029 0.000 0.730 52 N CB -0.387 38.132 38.487 0.053 0.000 0.894 52 N HN 0.982 nan 8.380 nan 0.000 0.544 53 S N -0.818 114.801 115.700 -0.136 0.000 2.555 53 S HA -0.008 4.462 4.470 0.000 0.000 0.230 53 S C 1.656 176.049 174.600 -0.344 0.000 0.978 53 S CA 0.089 58.015 58.200 -0.457 0.000 0.934 53 S CB 0.329 63.347 63.200 -0.303 0.000 0.766 53 S HN 0.281 nan 8.310 nan 0.000 0.533 54 K N 1.737 122.026 120.400 -0.186 0.000 2.026 54 K HA -0.002 4.318 4.320 0.000 0.000 0.208 54 K C 0.356 176.885 176.600 -0.120 0.000 1.048 54 K CA 1.235 57.442 56.287 -0.132 0.000 0.929 54 K CB -0.616 31.837 32.500 -0.078 0.000 0.713 54 K HN 0.479 nan 8.250 nan 0.000 0.439 55 D N 0.326 120.664 120.400 -0.102 0.000 2.485 55 D HA 0.102 4.742 4.640 0.000 0.000 0.229 55 D C 0.549 176.808 176.300 -0.068 0.000 1.101 55 D CA -0.106 53.860 54.000 -0.057 0.000 0.906 55 D CB 0.627 41.420 40.800 -0.011 0.000 1.019 55 D HN -0.134 nan 8.370 nan 0.000 0.516 56 M N 2.596 122.138 119.600 -0.097 0.000 2.706 56 M HA -0.016 4.464 4.480 0.000 0.000 0.251 56 M C 1.146 177.542 176.300 0.158 0.000 1.070 56 M CA 0.863 56.126 55.300 -0.061 0.000 1.073 56 M CB 0.321 32.910 32.600 -0.018 0.000 1.449 56 M HN 0.436 nan 8.290 nan 0.000 0.531 57 A N -1.267 121.614 122.820 0.102 0.000 2.469 57 A HA 0.277 4.597 4.320 0.000 0.000 0.245 57 A C 0.848 178.493 177.584 0.101 0.000 1.221 57 A CA 0.008 52.109 52.037 0.107 0.000 0.946 57 A CB -0.189 18.850 19.000 0.065 0.000 1.049 57 A HN 0.428 nan 8.150 nan 0.000 0.529 58 S N 0.867 116.634 115.700 0.113 0.000 2.562 58 S HA 0.249 4.719 4.470 0.000 0.000 0.281 58 S C -1.034 173.634 174.600 0.113 0.000 1.333 58 S CA -0.483 57.775 58.200 0.096 0.000 1.052 58 S CB 0.893 64.146 63.200 0.088 0.000 0.884 58 S HN 0.214 nan 8.310 nan 0.000 0.506 59 P HA -0.149 nan 4.420 nan 0.000 0.216 59 P C 0.939 178.284 177.300 0.075 0.000 1.150 59 P CA 1.323 64.462 63.100 0.065 0.000 0.837 59 P CB 0.057 31.786 31.700 0.047 0.000 0.786 60 E N -0.625 119.628 120.200 0.089 0.000 2.070 60 E HA -0.185 4.165 4.350 0.000 0.000 0.197 60 E C 1.852 178.536 176.600 0.139 0.000 1.004 60 E CA 1.257 57.716 56.400 0.099 0.000 0.805 60 E CB -1.157 28.600 29.700 0.096 0.000 0.744 60 E HN 0.244 nan 8.360 nan 0.000 0.451 61 F N 1.063 121.020 119.950 0.012 0.000 2.187 61 F HA 0.010 4.537 4.527 0.000 0.000 0.295 61 F C 1.797 177.594 175.800 -0.005 0.000 1.091 61 F CA 1.174 59.173 58.000 -0.001 0.000 1.308 61 F CB 0.083 39.068 39.000 -0.026 0.000 1.030 61 F HN -0.156 nan 8.300 nan 0.000 0.487 62 K N 0.034 120.436 120.400 0.005 0.000 2.103 62 K HA -0.174 4.146 4.320 0.000 0.000 0.207 62 K C 2.242 178.777 176.600 -0.109 0.000 1.048 62 K CA 1.139 57.383 56.287 -0.073 0.000 0.930 62 K CB -0.475 32.040 32.500 0.025 0.000 0.716 62 K HN 0.329 nan 8.250 nan 0.000 0.444 63 A N 0.866 123.659 122.820 -0.044 0.000 1.902 63 A HA -0.240 4.080 4.320 0.000 0.000 0.217 63 A C 1.941 179.492 177.584 -0.055 0.000 1.181 63 A CA 1.952 53.978 52.037 -0.019 0.000 0.623 63 A CB -0.765 18.249 19.000 0.024 0.000 0.818 63 A HN 0.417 nan 8.150 nan 0.000 0.443 64 H N 0.245 119.179 119.070 -0.227 0.000 2.270 64 H HA -0.079 4.477 4.556 0.000 0.000 0.299 64 H C 1.739 176.858 175.328 -0.349 0.000 1.077 64 H CA 2.086 57.959 56.048 -0.291 0.000 1.294 64 H CB -0.410 29.083 29.762 -0.449 0.000 1.371 64 H HN 0.398 nan 8.280 nan 0.000 0.491 65 I N 0.448 120.571 120.570 -0.745 0.000 2.145 65 I HA -0.364 3.806 4.170 0.000 0.000 0.244 65 I C 2.762 178.785 176.117 -0.157 0.000 1.075 65 I CA 1.294 62.264 61.300 -0.551 0.000 1.332 65 I CB -0.783 36.965 38.000 -0.420 0.000 1.033 65 I HN 0.474 nan 8.210 nan 0.000 0.410 66 A N 0.864 123.623 122.820 -0.102 0.000 1.892 66 A HA -0.246 4.074 4.320 0.000 0.000 0.218 66 A C 2.433 180.042 177.584 0.041 0.000 1.188 66 A CA 1.831 53.883 52.037 0.026 0.000 0.631 66 A CB -0.649 18.366 19.000 0.024 0.000 0.822 66 A HN 0.350 nan 8.150 nan 0.000 0.447 67 R N -1.141 119.344 120.500 -0.026 0.000 2.066 67 R HA -0.078 4.262 4.340 0.000 0.000 0.232 67 R C 2.209 178.524 176.300 0.026 0.000 1.131 67 R CA 1.406 57.513 56.100 0.012 0.000 0.955 67 R CB -0.790 29.519 30.300 0.016 0.000 0.851 67 R HN 0.447 nan 8.270 nan 0.000 0.432 68 V N 1.476 121.357 119.914 -0.056 0.000 2.343 68 V HA -0.196 3.924 4.120 0.000 0.000 0.247 68 V C 2.013 178.196 176.094 0.148 0.000 1.051 68 V CA 1.626 63.967 62.300 0.068 0.000 1.036 68 V CB -0.262 31.633 31.823 0.119 0.000 0.654 68 V HN 0.289 nan 8.190 nan 0.000 0.451 69 L N 0.451 121.779 121.223 0.176 0.000 2.046 69 L HA -0.056 4.284 4.340 0.000 0.000 0.208 69 L C 2.737 179.680 176.870 0.121 0.000 1.077 69 L CA 1.786 56.738 54.840 0.187 0.000 0.747 69 L CB -1.347 40.874 42.059 0.269 0.000 0.896 69 L HN 0.509 nan 8.230 nan 0.000 0.432 70 G N -0.365 108.530 108.800 0.159 0.000 2.442 70 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 70 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 70 G C 1.542 176.501 174.900 0.098 0.000 1.141 70 G CA 0.810 46.006 45.100 0.159 0.000 0.763 70 G HN 0.500 nan 8.290 nan 0.000 0.554 71 G N 0.774 109.623 108.800 0.082 0.000 2.433 71 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 71 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 71 G C 1.777 176.669 174.900 -0.014 0.000 1.186 71 G CA 0.698 45.833 45.100 0.059 0.000 0.779 71 G HN 0.390 nan 8.290 nan 0.000 0.543 72 L N 0.283 121.482 121.223 -0.040 0.000 2.021 72 L HA -0.186 4.154 4.340 0.000 0.000 0.215 72 L C 2.651 179.276 176.870 -0.409 0.000 1.074 72 L CA 1.986 56.702 54.840 -0.206 0.000 0.760 72 L CB -0.289 41.649 42.059 -0.200 0.000 0.889 72 L HN 0.267 nan 8.230 nan 0.000 0.433 73 D N -0.075 120.178 120.400 -0.245 0.000 2.078 73 D HA -0.239 4.401 4.640 0.000 0.000 0.193 73 D C 2.204 178.474 176.300 -0.050 0.000 0.990 73 D CA 1.781 55.729 54.000 -0.088 0.000 0.827 73 D CB -0.073 40.918 40.800 0.318 0.000 0.975 73 D HN 0.309 nan 8.370 nan 0.000 0.451 74 R N -0.005 120.501 120.500 0.011 0.000 2.159 74 R HA -0.093 4.247 4.340 0.000 0.000 0.237 74 R C 2.033 178.308 176.300 -0.042 0.000 1.131 74 R CA 1.459 57.566 56.100 0.011 0.000 0.982 74 R CB -0.648 29.672 30.300 0.032 0.000 0.868 74 R HN 0.157 nan 8.270 nan 0.000 0.453 75 V N 1.451 121.311 119.914 -0.090 0.000 2.302 75 V HA -0.137 3.983 4.120 0.000 0.000 0.243 75 V C 2.484 178.481 176.094 -0.162 0.000 1.036 75 V CA 1.547 63.779 62.300 -0.113 0.000 1.020 75 V CB -0.360 31.390 31.823 -0.122 0.000 0.657 75 V HN 0.254 nan 8.190 nan 0.000 0.453 76 I N 1.380 121.793 120.570 -0.261 0.000 2.151 76 I HA -0.294 3.876 4.170 0.000 0.000 0.243 76 I C 2.722 178.732 176.117 -0.179 0.000 1.080 76 I CA 2.105 63.220 61.300 -0.308 0.000 1.339 76 I CB -0.576 37.081 38.000 -0.573 0.000 1.039 76 I HN 0.508 nan 8.210 nan 0.000 0.409 77 S N 0.409 116.045 115.700 -0.108 0.000 2.440 77 S HA -0.158 4.312 4.470 0.000 0.000 0.238 77 S C 1.784 176.364 174.600 -0.033 0.000 1.010 77 S CA 1.009 59.199 58.200 -0.017 0.000 0.972 77 S CB -0.227 63.002 63.200 0.048 0.000 0.774 77 S HN 0.331 nan 8.310 nan 0.000 0.501 78 M N 0.747 120.313 119.600 -0.057 0.000 2.495 78 M HA 0.378 4.858 4.480 0.000 0.000 0.237 78 M C 1.393 177.653 176.300 -0.067 0.000 1.131 78 M CA 0.016 55.286 55.300 -0.051 0.000 1.032 78 M CB -0.969 31.604 32.600 -0.046 0.000 1.513 78 M HN 0.358 nan 8.290 nan 0.000 0.488 79 L N 1.060 122.228 121.223 -0.091 0.000 2.189 79 L HA -0.215 4.125 4.340 0.000 0.000 0.214 79 L C 1.140 177.964 176.870 -0.078 0.000 1.097 79 L CA 1.118 55.897 54.840 -0.102 0.000 0.764 79 L CB -0.500 41.475 42.059 -0.140 0.000 0.900 79 L HN 0.371 nan 8.230 nan 0.000 0.436 80 D N -1.595 118.768 120.400 -0.061 0.000 2.538 80 D HA -0.041 4.599 4.640 0.000 0.000 0.234 80 D C 0.146 176.424 176.300 -0.038 0.000 1.191 80 D CA -0.039 53.933 54.000 -0.047 0.000 0.828 80 D CB -0.548 40.230 40.800 -0.037 0.000 0.981 80 D HN 0.319 nan 8.370 nan 0.000 0.490 81 N N 0.540 119.215 118.700 -0.041 0.000 2.824 81 N HA -0.048 4.692 4.740 0.000 0.000 0.224 81 N C 0.730 176.217 175.510 -0.038 0.000 1.418 81 N CA -0.240 52.790 53.050 -0.034 0.000 0.743 81 N CB 0.445 38.915 38.487 -0.028 0.000 1.395 81 N HN -0.225 nan 8.380 nan 0.000 0.548 82 Q N 0.870 120.647 119.800 -0.039 0.000 2.082 82 Q HA -0.279 4.061 4.340 0.000 0.000 0.211 82 Q C 1.951 177.930 176.000 -0.035 0.000 1.002 82 Q CA 2.360 58.138 55.803 -0.040 0.000 0.868 82 Q CB -0.372 28.344 28.738 -0.037 0.000 0.931 82 Q HN 0.749 nan 8.270 nan 0.000 0.414 83 A N 0.594 123.397 122.820 -0.029 0.000 1.870 83 A HA -0.305 4.015 4.320 0.000 0.000 0.219 83 A C 2.365 179.934 177.584 -0.026 0.000 1.286 83 A CA 3.027 55.049 52.037 -0.025 0.000 0.682 83 A CB -1.422 17.565 19.000 -0.021 0.000 0.844 83 A HN 0.500 nan 8.150 nan 0.000 0.460 84 T N -0.166 114.372 114.554 -0.026 0.000 2.674 84 T HA -0.152 4.198 4.350 0.000 0.000 0.265 84 T C 1.864 176.546 174.700 -0.030 0.000 1.039 84 T CA 1.519 63.603 62.100 -0.027 0.000 1.150 84 T CB -0.567 68.286 68.868 -0.026 0.000 0.864 84 T HN 0.364 nan 8.240 nan 0.000 0.427 85 L N 1.974 123.174 121.223 -0.038 0.000 2.010 85 L HA -0.225 4.115 4.340 0.000 0.000 0.219 85 L C 1.957 178.801 176.870 -0.044 0.000 1.077 85 L CA 2.022 56.834 54.840 -0.048 0.000 0.773 85 L CB -0.934 41.089 42.059 -0.061 0.000 0.892 85 L HN 0.170 nan 8.230 nan 0.000 0.436 86 D N -0.437 119.938 120.400 -0.040 0.000 2.092 86 D HA -0.194 4.446 4.640 0.000 0.000 0.193 86 D C 2.139 178.426 176.300 -0.021 0.000 0.994 86 D CA 1.730 55.708 54.000 -0.037 0.000 0.828 86 D CB -0.273 40.507 40.800 -0.034 0.000 0.963 86 D HN 0.540 nan 8.370 nan 0.000 0.450 87 A N 1.119 123.930 122.820 -0.015 0.000 1.865 87 A HA -0.240 4.080 4.320 0.000 0.000 0.217 87 A C 2.040 179.638 177.584 0.024 0.000 1.191 87 A CA 2.172 54.209 52.037 0.000 0.000 0.623 87 A CB -0.685 18.308 19.000 -0.012 0.000 0.826 87 A HN 0.109 nan 8.150 nan 0.000 0.444 88 D N -0.350 120.056 120.400 0.010 0.000 2.117 88 D HA -0.094 4.546 4.640 0.000 0.000 0.197 88 D C 1.900 178.240 176.300 0.066 0.000 0.987 88 D CA 1.070 55.093 54.000 0.038 0.000 0.829 88 D CB -0.247 40.555 40.800 0.004 0.000 0.961 88 D HN 0.411 nan 8.370 nan 0.000 0.460 89 L N 0.114 121.342 121.223 0.008 0.000 2.046 89 L HA -0.154 4.186 4.340 0.000 0.000 0.208 89 L C 2.586 179.454 176.870 -0.004 0.000 1.077 89 L CA 1.240 56.067 54.840 -0.022 0.000 0.747 89 L CB -0.435 41.584 42.059 -0.066 0.000 0.896 89 L HN 0.014 nan 8.230 nan 0.000 0.432 90 A N -0.671 122.156 122.820 0.012 0.000 1.908 90 A HA -0.330 3.990 4.320 0.000 0.000 0.218 90 A C 2.096 179.714 177.584 0.057 0.000 1.181 90 A CA 2.144 54.191 52.037 0.017 0.000 0.627 90 A CB -0.871 18.142 19.000 0.021 0.000 0.818 90 A HN 0.534 nan 8.150 nan 0.000 0.445 91 H N -0.089 118.981 119.070 -0.000 0.000 2.290 91 H HA -0.051 4.505 4.556 0.000 0.000 0.298 91 H C 1.775 177.133 175.328 0.049 0.000 1.087 91 H CA 2.078 58.138 56.048 0.020 0.000 1.291 91 H CB -0.350 29.423 29.762 0.019 0.000 1.369 91 H HN 0.357 nan 8.280 nan 0.000 0.492 92 L N 0.198 121.463 121.223 0.070 0.000 2.079 92 L HA -0.213 4.127 4.340 0.000 0.000 0.210 92 L C 2.703 179.634 176.870 0.102 0.000 1.081 92 L CA 1.770 56.659 54.840 0.082 0.000 0.752 92 L CB -0.434 41.667 42.059 0.070 0.000 0.896 92 L HN 0.324 nan 8.230 nan 0.000 0.433 93 K N -0.158 120.245 120.400 0.006 0.000 2.032 93 K HA -0.179 4.141 4.320 0.000 0.000 0.209 93 K C 2.249 178.857 176.600 0.014 0.000 1.048 93 K CA 1.751 58.030 56.287 -0.013 0.000 0.927 93 K CB 0.001 32.470 32.500 -0.053 0.000 0.712 93 K HN 0.144 nan 8.250 nan 0.000 0.441 94 S N 1.137 116.818 115.700 -0.032 0.000 2.383 94 S HA -0.183 4.287 4.470 0.000 0.000 0.229 94 S C 1.803 176.363 174.600 -0.065 0.000 1.030 94 S CA 1.416 59.581 58.200 -0.058 0.000 1.002 94 S CB -0.185 62.955 63.200 -0.099 0.000 0.829 94 S HN 0.422 nan 8.310 nan 0.000 0.467 95 Q N -0.610 119.143 119.800 -0.078 0.000 2.230 95 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 95 Q C 1.529 177.467 176.000 -0.103 0.000 0.963 95 Q CA 1.122 56.867 55.803 -0.096 0.000 0.866 95 Q CB -0.092 28.579 28.738 -0.111 0.000 0.931 95 Q HN 0.664 nan 8.270 nan 0.000 0.452 96 H N -0.331 118.730 119.070 -0.014 0.000 2.553 96 H HA 0.029 4.585 4.556 0.000 0.000 0.276 96 H C 1.219 176.552 175.328 0.007 0.000 0.979 96 H CA 0.364 56.430 56.048 0.030 0.000 1.268 96 H CB 0.329 30.146 29.762 0.092 0.000 1.450 96 H HN 0.111 nan 8.280 nan 0.000 0.527 97 D N 0.932 121.386 120.400 0.090 0.000 2.106 97 D HA -0.137 4.503 4.640 0.000 0.000 0.191 97 D C -0.479 175.833 176.300 0.020 0.000 0.997 97 D CA 1.421 55.442 54.000 0.035 0.000 0.834 97 D CB -1.211 39.592 40.800 0.005 0.000 0.956 97 D HN 0.399 nan 8.370 nan 0.000 0.448 98 P HA -0.067 nan 4.420 nan 0.000 0.228 98 P C 1.003 178.296 177.300 -0.012 0.000 1.151 98 P CA 0.878 63.972 63.100 -0.010 0.000 0.770 98 P CB 0.125 31.811 31.700 -0.022 0.000 0.786 99 R N 0.001 120.498 120.500 -0.006 0.000 2.297 99 R HA 0.045 4.385 4.340 0.000 0.000 0.197 99 R C 0.377 176.682 176.300 0.007 0.000 0.943 99 R CA 0.833 56.924 56.100 -0.016 0.000 1.038 99 R CB -1.280 28.999 30.300 -0.034 0.000 0.957 99 R HN 0.210 nan 8.270 nan 0.000 0.484 100 T N -1.343 113.226 114.554 0.025 0.000 3.110 100 T HA -0.221 4.129 4.350 0.000 0.000 0.445 100 T C 0.016 174.746 174.700 0.050 0.000 0.772 100 T CA 0.382 62.501 62.100 0.031 0.000 2.271 100 T CB -2.138 66.739 68.868 0.014 0.000 1.657 100 T HN 0.151 nan 8.240 nan 0.000 0.594 101 I N 1.207 121.834 120.570 0.094 0.000 2.359 101 I HA 0.346 4.516 4.170 0.000 0.000 0.294 101 I C 0.724 176.931 176.117 0.150 0.000 0.987 101 I CA -0.964 60.419 61.300 0.138 0.000 1.225 101 I CB 1.212 39.360 38.000 0.246 0.000 1.366 101 I HN 0.362 nan 8.210 nan 0.000 0.466 102 D N 9.376 129.858 120.400 0.136 0.000 2.412 102 D HA 0.034 4.674 4.640 0.000 0.000 0.257 102 D C -1.234 175.184 176.300 0.197 0.000 1.217 102 D CA -1.937 52.141 54.000 0.130 0.000 0.897 102 D CB 1.130 41.996 40.800 0.110 0.000 1.132 102 D HN 0.290 nan 8.370 nan 0.000 0.493 103 P HA -0.183 nan 4.420 nan 0.000 0.220 103 P C 1.476 178.928 177.300 0.255 0.000 1.144 103 P CA 0.505 63.718 63.100 0.187 0.000 0.800 103 P CB 0.312 32.039 31.700 0.046 0.000 0.772 104 V N 0.635 120.665 119.914 0.194 0.000 2.392 104 V HA -0.247 3.873 4.120 0.000 0.000 0.249 104 V C 2.325 178.557 176.094 0.230 0.000 1.059 104 V CA 2.078 64.487 62.300 0.182 0.000 1.051 104 V CB -1.732 30.170 31.823 0.132 0.000 0.658 104 V HN 0.193 nan 8.190 nan 0.000 0.455 105 N N -0.363 118.491 118.700 0.256 0.000 2.149 105 N HA -0.180 4.561 4.740 0.000 0.000 0.188 105 N C 1.650 177.307 175.510 0.245 0.000 1.019 105 N CA 1.248 54.445 53.050 0.245 0.000 0.857 105 N CB -0.235 38.392 38.487 0.233 0.000 0.997 105 N HN 0.407 nan 8.380 nan 0.000 0.426 106 F N 0.308 120.377 119.950 0.198 0.000 2.451 106 F HA -0.076 4.452 4.527 0.000 0.000 0.299 106 F C 1.973 177.971 175.800 0.329 0.000 1.101 106 F CA 0.479 58.622 58.000 0.239 0.000 1.436 106 F CB -0.074 39.009 39.000 0.139 0.000 1.074 106 F HN -0.110 nan 8.300 nan 0.000 0.553 107 V N -1.362 118.781 119.914 0.381 0.000 2.346 107 V HA -0.193 3.927 4.120 0.000 0.000 0.244 107 V C 2.256 178.465 176.094 0.193 0.000 1.037 107 V CA 1.160 63.623 62.300 0.273 0.000 1.029 107 V CB -0.552 31.389 31.823 0.196 0.000 0.663 107 V HN 0.085 nan 8.190 nan 0.000 0.454 108 V N -0.266 119.767 119.914 0.198 0.000 2.282 108 V HA -0.329 3.791 4.120 0.000 0.000 0.249 108 V C 2.196 178.378 176.094 0.147 0.000 1.057 108 V CA 2.632 65.041 62.300 0.183 0.000 1.032 108 V CB -0.798 31.152 31.823 0.212 0.000 0.645 108 V HN 0.520 nan 8.190 nan 0.000 0.447 109 F N 0.927 120.859 119.950 -0.029 0.000 2.043 109 F HA -0.258 4.269 4.527 0.000 0.000 0.297 109 F C 2.724 178.371 175.800 -0.254 0.000 1.121 109 F CA 2.478 60.378 58.000 -0.166 0.000 1.199 109 F CB -0.410 38.503 39.000 -0.145 0.000 0.968 109 F HN -0.055 nan 8.300 nan 0.000 0.478 110 R N 0.549 120.956 120.500 -0.155 0.000 2.113 110 R HA -0.223 4.117 4.340 0.000 0.000 0.244 110 R C 2.288 178.390 176.300 -0.329 0.000 1.142 110 R CA 1.953 57.646 56.100 -0.677 0.000 0.953 110 R CB -0.214 29.758 30.300 -0.547 0.000 0.860 110 R HN 0.171 nan 8.270 nan 0.000 0.438 111 K N 0.275 120.606 120.400 -0.115 0.000 1.978 111 K HA -0.150 4.170 4.320 0.000 0.000 0.214 111 K C 2.151 178.744 176.600 -0.012 0.000 1.049 111 K CA 1.594 57.877 56.287 -0.005 0.000 0.939 111 K CB -0.813 31.735 32.500 0.080 0.000 0.721 111 K HN 0.314 nan 8.250 nan 0.000 0.441 112 A N 1.782 124.562 122.820 -0.066 0.000 1.927 112 A HA -0.203 4.117 4.320 0.000 0.000 0.220 112 A C 2.292 179.542 177.584 -0.557 0.000 1.185 112 A CA 1.703 53.458 52.037 -0.469 0.000 0.639 112 A CB -0.724 17.837 19.000 -0.731 0.000 0.820 112 A HN 0.254 nan 8.150 nan 0.000 0.451 113 L N -0.087 120.775 121.223 -0.601 0.000 1.994 113 L HA -0.142 4.198 4.340 0.000 0.000 0.208 113 L C 2.321 178.959 176.870 -0.386 0.000 1.071 113 L CA 1.854 56.393 54.840 -0.501 0.000 0.745 113 L CB -0.443 41.389 42.059 -0.379 0.000 0.892 113 L HN 0.466 nan 8.230 nan 0.000 0.431 114 I N -0.580 119.799 120.570 -0.317 0.000 2.151 114 I HA -0.394 3.776 4.170 0.000 0.000 0.243 114 I C 2.583 178.383 176.117 -0.527 0.000 1.080 114 I CA 1.371 62.458 61.300 -0.355 0.000 1.339 114 I CB -0.703 37.224 38.000 -0.122 0.000 1.039 114 I HN 0.428 nan 8.210 nan 0.000 0.409 115 A N 0.575 123.187 122.820 -0.346 0.000 1.849 115 A HA -0.269 4.051 4.320 0.000 0.000 0.217 115 A C 2.379 179.726 177.584 -0.396 0.000 1.202 115 A CA 2.892 54.741 52.037 -0.314 0.000 0.629 115 A CB -1.366 17.514 19.000 -0.200 0.000 0.834 115 A HN 0.412 nan 8.150 nan 0.000 0.447 116 T N -0.370 113.921 114.554 -0.438 0.000 2.665 116 T HA -0.162 4.188 4.350 0.000 0.000 0.268 116 T C 1.868 176.398 174.700 -0.282 0.000 1.035 116 T CA 1.805 63.629 62.100 -0.461 0.000 1.151 116 T CB -0.573 67.852 68.868 -0.738 0.000 0.862 116 T HN 0.156 nan 8.240 nan 0.000 0.438 117 V N 1.429 121.184 119.914 -0.266 0.000 2.323 117 V HA -0.101 4.019 4.120 0.000 0.000 0.244 117 V C 2.887 178.760 176.094 -0.368 0.000 1.041 117 V CA 1.598 63.808 62.300 -0.150 0.000 1.025 117 V CB -1.196 30.404 31.823 -0.371 0.000 0.656 117 V HN 0.540 nan 8.190 nan 0.000 0.451 118 A N 0.605 122.842 122.820 -0.970 0.000 1.902 118 A HA -0.098 4.222 4.320 0.000 0.000 0.217 118 A C 2.412 179.810 177.584 -0.310 0.000 1.181 118 A CA 1.909 53.388 52.037 -0.929 0.000 0.623 118 A CB -1.282 16.926 19.000 -1.321 0.000 0.818 118 A HN 0.536 nan 8.150 nan 0.000 0.443 119 G N -1.549 107.074 108.800 -0.294 0.000 2.462 119 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 119 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 119 G C 1.467 176.320 174.900 -0.079 0.000 1.121 119 G CA 1.702 46.704 45.100 -0.163 0.000 0.758 119 G HN 0.460 nan 8.290 nan 0.000 0.559 120 T N -0.496 114.040 114.554 -0.031 0.000 3.033 120 T HA 0.110 4.460 4.350 0.000 0.000 0.248 120 T C 1.777 176.524 174.700 0.077 0.000 1.040 120 T CA 0.191 62.317 62.100 0.044 0.000 1.133 120 T CB -0.050 68.906 68.868 0.145 0.000 0.895 120 T HN 0.228 nan 8.240 nan 0.000 0.465 121 F N 1.869 121.804 119.950 -0.025 0.000 2.234 121 F HA 0.375 4.902 4.527 0.000 0.000 0.296 121 F C 1.201 177.024 175.800 0.040 0.000 1.089 121 F CA 1.274 59.294 58.000 0.033 0.000 1.343 121 F CB -0.038 39.036 39.000 0.123 0.000 1.040 121 F HN 0.325 nan 8.300 nan 0.000 0.498 122 G N -0.707 108.184 108.800 0.151 0.000 2.440 122 G HA2 -0.110 3.850 3.960 0.000 0.000 0.684 122 G HA3 -0.110 3.850 3.960 0.000 0.000 0.684 122 G C 0.187 175.216 174.900 0.215 0.000 1.309 122 G CA -0.438 44.698 45.100 0.060 0.000 0.931 122 G HN 0.779 nan 8.290 nan 0.000 0.612 123 V N -2.215 117.775 119.914 0.127 0.000 2.944 123 V HA -0.156 3.964 4.120 0.000 0.000 0.265 123 V C 2.473 178.708 176.094 0.235 0.000 1.125 123 V CA 2.558 64.950 62.300 0.154 0.000 1.145 123 V CB -1.550 30.326 31.823 0.087 0.000 0.725 123 V HN 1.206 nan 8.190 nan 0.000 0.510 124 C N -0.693 118.801 119.300 0.323 0.000 2.481 124 C HA 0.243 4.703 4.460 0.000 0.000 0.275 124 C C 1.417 176.668 174.990 0.435 0.000 1.419 124 C CA -0.871 58.383 59.018 0.394 0.000 1.773 124 C CB -1.825 26.213 27.740 0.498 0.000 1.862 124 C HN 0.640 nan 8.230 nan 0.000 0.530 125 F N 3.177 123.323 119.950 0.326 0.000 2.579 125 F HA -0.024 4.503 4.527 0.000 0.000 0.397 125 F C 0.620 176.463 175.800 0.073 0.000 1.027 125 F CA 0.606 58.641 58.000 0.058 0.000 1.217 125 F CB 0.274 39.282 39.000 0.012 0.000 0.986 125 F HN 0.179 nan 8.300 nan 0.000 0.551 126 D N 6.958 127.069 120.400 -0.481 0.000 2.494 126 D HA 0.083 4.723 4.640 0.000 0.000 0.217 126 D C 1.122 177.191 176.300 -0.385 0.000 1.153 126 D CA -0.082 53.757 54.000 -0.269 0.000 0.954 126 D CB 0.750 41.462 40.800 -0.146 0.000 1.034 126 D HN 0.445 nan 8.370 nan 0.000 0.518 127 V N 5.716 125.528 119.914 -0.169 0.000 2.231 127 V HA -0.196 3.924 4.120 0.000 0.000 0.250 127 V C -0.454 175.682 176.094 0.070 0.000 1.058 127 V CA 2.014 64.346 62.300 0.054 0.000 1.022 127 V CB -1.275 30.667 31.823 0.199 0.000 0.640 127 V HN 0.564 nan 8.190 nan 0.000 0.445 128 P HA -0.180 nan 4.420 nan 0.000 0.215 128 P C 1.640 178.954 177.300 0.023 0.000 1.157 128 P CA 2.386 65.511 63.100 0.042 0.000 0.868 128 P CB -0.133 31.582 31.700 0.024 0.000 0.788 129 A N -0.887 121.916 122.820 -0.029 0.000 1.908 129 A HA -0.164 4.156 4.320 0.000 0.000 0.218 129 A C 2.251 179.767 177.584 -0.114 0.000 1.181 129 A CA 1.529 53.511 52.037 -0.092 0.000 0.627 129 A CB -1.906 17.004 19.000 -0.149 0.000 0.818 129 A HN 0.181 nan 8.150 nan 0.000 0.445 130 W N 0.055 121.249 121.300 -0.176 0.000 2.379 130 W HA -0.133 4.527 4.660 0.000 0.000 0.307 130 W C 2.773 179.331 176.519 0.065 0.000 1.200 130 W CA 1.687 58.986 57.345 -0.078 0.000 1.297 130 W CB -0.410 28.974 29.460 -0.126 0.000 1.140 130 W HN 0.432 nan 8.180 nan 0.000 0.507 131 Q N -0.573 119.403 119.800 0.293 0.000 2.096 131 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 131 Q C 2.447 178.566 176.000 0.197 0.000 0.982 131 Q CA 1.559 57.511 55.803 0.249 0.000 0.850 131 Q CB -0.997 27.846 28.738 0.174 0.000 0.901 131 Q HN 0.421 nan 8.270 nan 0.000 0.422 132 G N 0.663 109.524 108.800 0.101 0.000 2.484 132 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 132 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 132 G C 1.484 176.393 174.900 0.015 0.000 1.219 132 G CA 1.113 46.239 45.100 0.044 0.000 0.791 132 G HN 0.414 nan 8.290 nan 0.000 0.550 133 c N -0.594 117.979 118.600 -0.044 0.000 2.432 133 c HA 0.047 4.617 4.570 0.000 0.000 0.280 133 c C 2.387 176.440 174.090 -0.062 0.000 1.353 133 c CA 0.459 56.722 56.329 -0.109 0.000 1.766 133 c CB -1.260 41.107 42.510 -0.238 0.000 1.924 133 c HN 0.541 nan 8.230 nan 0.000 0.509 134 Y N 3.020 123.297 120.300 -0.038 0.000 2.224 134 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 134 Y C 2.152 178.080 175.900 0.046 0.000 1.146 134 Y CA 1.806 59.937 58.100 0.051 0.000 1.182 134 Y CB -0.574 38.005 38.460 0.198 0.000 0.983 134 Y HN 0.265 nan 8.280 nan 0.000 0.524 135 N N 0.581 119.307 118.700 0.044 0.000 2.166 135 N HA -0.175 4.565 4.740 0.000 0.000 0.186 135 N C 1.776 177.197 175.510 -0.148 0.000 1.019 135 N CA 1.545 54.569 53.050 -0.044 0.000 0.856 135 N CB -0.383 38.143 38.487 0.066 0.000 0.993 135 N HN 0.345 nan 8.380 nan 0.000 0.426 136 I N 1.226 121.719 120.570 -0.127 0.000 2.248 136 I HA -0.216 3.954 4.170 0.000 0.000 0.248 136 I C 2.040 178.046 176.117 -0.184 0.000 1.107 136 I CA 0.944 62.164 61.300 -0.133 0.000 1.373 136 I CB -0.869 37.059 38.000 -0.119 0.000 1.055 136 I HN 0.124 nan 8.210 nan 0.000 0.418 137 I N 0.493 120.908 120.570 -0.259 0.000 2.277 137 I HA -0.177 3.993 4.170 0.000 0.000 0.243 137 I C 2.742 178.657 176.117 -0.337 0.000 1.094 137 I CA 1.075 62.201 61.300 -0.290 0.000 1.393 137 I CB -0.513 37.295 38.000 -0.321 0.000 1.078 137 I HN 0.079 nan 8.210 nan 0.000 0.417 138 A N 1.153 123.692 122.820 -0.469 0.000 1.908 138 A HA -0.291 4.029 4.320 0.000 0.000 0.218 138 A C 2.269 179.660 177.584 -0.321 0.000 1.181 138 A CA 2.234 54.041 52.037 -0.382 0.000 0.627 138 A CB -0.520 18.315 19.000 -0.275 0.000 0.818 138 A HN 0.272 nan 8.150 nan 0.000 0.445 139 K N -0.070 120.194 120.400 -0.227 0.000 2.001 139 K HA -0.099 4.221 4.320 0.000 0.000 0.214 139 K C 1.963 178.450 176.600 -0.188 0.000 1.050 139 K CA 2.195 58.377 56.287 -0.174 0.000 0.934 139 K CB -1.289 31.139 32.500 -0.120 0.000 0.718 139 K HN 0.291 nan 8.250 nan 0.000 0.443 140 G N 0.524 109.218 108.800 -0.176 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 1.590 176.382 174.900 -0.179 0.000 1.125 140 G CA 1.294 46.303 45.100 -0.152 0.000 0.755 140 G HN 0.400 nan 8.290 nan 0.000 0.565 141 I N 0.602 121.015 120.570 -0.262 0.000 2.716 141 I HA 0.046 4.216 4.170 0.000 0.000 0.259 141 I C 1.374 177.254 176.117 -0.395 0.000 1.172 141 I CA 1.383 62.489 61.300 -0.323 0.000 1.478 141 I CB 0.286 38.036 38.000 -0.415 0.000 1.104 141 I HN 0.261 nan 8.210 nan 0.000 0.439 142 T N -1.872 112.419 114.554 -0.439 0.000 3.866 142 T HA 0.303 4.653 4.350 0.000 0.000 0.241 142 T C 0.733 175.288 174.700 -0.241 0.000 1.017 142 T CA -0.442 61.426 62.100 -0.386 0.000 1.300 142 T CB -0.032 68.463 68.868 -0.623 0.000 0.968 142 T HN 0.259 nan 8.240 nan 0.000 0.595 143 G N 1.361 110.056 108.800 -0.174 0.000 2.780 143 G HA2 0.064 4.024 3.960 0.000 0.000 0.334 143 G HA3 0.064 4.024 3.960 0.000 0.000 0.334 143 G C 0.288 175.131 174.900 -0.095 0.000 0.244 143 G CA 0.720 45.749 45.100 -0.118 0.000 1.197 143 G HN 0.637 nan 8.290 nan 0.000 0.369 144 S N 0.720 116.364 115.700 -0.093 0.000 4.400 144 S HA 0.334 4.804 4.470 0.000 0.000 0.209 144 S C 1.862 176.442 174.600 -0.034 0.000 1.056 144 S CA 0.561 58.726 58.200 -0.058 0.000 1.814 144 S CB 0.164 63.331 63.200 -0.056 0.000 0.808 144 S HN 0.628 nan 8.310 nan 0.000 0.749 145 D N 1.543 121.934 120.400 -0.014 0.000 2.088 145 D HA 0.139 4.779 4.640 0.000 0.000 0.196 145 D C 0.866 177.161 176.300 -0.008 0.000 0.983 145 D CA 1.526 55.525 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 0.469 nan 8.370 nan 0.000 0.448 146 A N -1.016 121.802 122.820 -0.002 0.000 2.653 146 A HA 0.722 5.042 4.320 0.000 0.000 0.231 146 A C 0.119 177.701 177.584 -0.003 0.000 1.146 146 A CA 0.141 52.173 52.037 -0.008 0.000 1.024 146 A CB 0.326 19.329 19.000 0.005 0.000 1.202 146 A HN 0.597 nan 8.150 nan 0.000 0.543 147 A N 0.000 122.826 122.820 0.010 0.000 2.254 147 A HA 0.000 4.320 4.320 0.000 0.000 0.244 147 A CA 0.000 52.062 52.037 0.041 0.000 0.836 147 A CB 0.000 19.091 19.000 0.152 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486