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 3eih_1_B DATA FIRST_RESID 120 DATA SEQUENCE SSAILSEKPN VKWEDVAGLE GAKEALKEAV ILPVKFPHLF KGNRKPTSGI DATA SEQUENCE LLYGPPGTGK SYLAKAVATE ANSTFFSVSS SDLVSKWMGE SEKLVKQLFA DATA SEQUENCE MARENKPSII FIDQVDALTG TRGEGESEAS RRIKTELLVQ MNGVGNDSQG DATA SEQUENCE VLVLGATNIP WQLDSAIRRR FERRIYIPLP DLAARTTMFE INVGDTPCVL DATA SEQUENCE TKEDYRTLGA MTEGYSGSDI AVVVKDALMQ PIRKIQSATH FKDVSTEDDE DATA SEQUENCE TRKLTPCSPG DDGAIEMSWT DIEADELKEP DLTIKDFLKA IKSTRPTVNE DATA SEQUENCE DDLLKQEQFT RDFGQE 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 120 S HA 0.000 nan 4.470 nan 0.000 0.327 120 S C 0.000 174.559 174.600 -0.068 0.000 1.055 120 S CA 0.000 58.150 58.200 -0.083 0.000 1.107 120 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 121 S N 1.132 116.781 115.700 -0.085 0.000 2.733 121 S HA 0.592 5.063 4.470 0.000 0.000 0.247 121 S C 1.428 175.985 174.600 -0.072 0.000 1.043 121 S CA 0.681 58.855 58.200 -0.044 0.000 1.066 121 S CB 0.746 63.950 63.200 0.006 0.000 1.045 121 S HN 0.865 nan 8.310 nan 0.000 0.586 122 A N 1.505 124.174 122.820 -0.252 0.000 2.186 122 A HA 0.240 4.560 4.320 0.000 0.000 0.219 122 A C 0.730 178.175 177.584 -0.231 0.000 1.159 122 A CA 0.706 52.477 52.037 -0.444 0.000 0.680 122 A CB -0.654 17.510 19.000 -1.394 0.000 0.787 122 A HN 0.659 nan 8.150 nan 0.000 0.467 123 I N 0.599 121.081 120.570 -0.145 0.000 2.355 123 I HA 0.283 4.453 4.170 0.000 0.000 0.288 123 I C -0.333 175.796 176.117 0.021 0.000 0.999 123 I CA -0.476 60.795 61.300 -0.047 0.000 1.163 123 I CB 1.542 39.517 38.000 -0.043 0.000 1.316 123 I HN 0.064 nan 8.210 nan 0.000 0.454 124 L N 5.631 126.885 121.223 0.050 0.000 2.453 124 L HA 0.539 4.879 4.340 0.000 0.000 0.261 124 L C 0.125 177.021 176.870 0.043 0.000 1.179 124 L CA -0.082 54.795 54.840 0.062 0.000 0.813 124 L CB 1.172 43.288 42.059 0.095 0.000 1.110 124 L HN 0.765 nan 8.230 nan 0.000 0.466 125 S N 0.638 116.337 115.700 -0.001 0.000 2.581 125 S HA 0.441 4.911 4.470 0.000 0.000 0.306 125 S C -1.272 173.231 174.600 -0.161 0.000 1.080 125 S CA -1.087 57.016 58.200 -0.163 0.000 0.925 125 S CB 1.553 64.556 63.200 -0.327 0.000 1.128 125 S HN 0.699 nan 8.310 nan 0.000 0.451 126 E N 2.014 122.138 120.200 -0.126 0.000 2.446 126 E HA 0.478 4.828 4.350 0.000 0.000 0.276 126 E C -1.527 174.997 176.600 -0.127 0.000 0.969 126 E CA -1.090 55.242 56.400 -0.113 0.000 0.800 126 E CB 1.694 31.355 29.700 -0.064 0.000 1.341 126 E HN 0.647 nan 8.360 nan 0.000 0.460 127 K N 1.688 122.016 120.400 -0.120 0.000 2.267 127 K HA 0.373 4.693 4.320 0.000 0.000 0.282 127 K C -2.286 174.235 176.600 -0.132 0.000 1.078 127 K CA -1.547 54.672 56.287 -0.114 0.000 0.903 127 K CB 0.470 32.912 32.500 -0.096 0.000 1.111 127 K HN 0.230 nan 8.250 nan 0.000 0.475 128 P HA 0.191 nan 4.420 nan 0.000 0.276 128 P C -0.816 176.359 177.300 -0.207 0.000 1.244 128 P CA -0.561 62.399 63.100 -0.233 0.000 0.801 128 P CB 0.656 32.129 31.700 -0.379 0.000 1.006 129 N N 0.654 119.238 118.700 -0.193 0.000 2.541 129 N HA 0.128 4.868 4.740 0.000 0.000 0.297 129 N C -1.257 174.133 175.510 -0.201 0.000 1.503 129 N CA -0.083 52.863 53.050 -0.174 0.000 0.919 129 N CB -0.106 38.309 38.487 -0.120 0.000 1.305 129 N HN -0.025 nan 8.380 nan 0.000 0.501 130 V N 2.385 122.125 119.914 -0.291 0.000 2.221 130 V HA 0.159 4.279 4.120 0.000 0.000 0.258 130 V C 0.779 176.630 176.094 -0.405 0.000 1.179 130 V CA -0.845 61.232 62.300 -0.372 0.000 1.022 130 V CB -0.566 30.925 31.823 -0.552 0.000 1.228 130 V HN 0.258 nan 8.190 nan 0.000 0.487 131 K N 1.887 122.111 120.400 -0.293 0.000 2.234 131 K HA 0.110 4.430 4.320 0.000 0.000 0.251 131 K C 0.605 177.084 176.600 -0.202 0.000 1.011 131 K CA -0.188 55.924 56.287 -0.292 0.000 0.889 131 K CB 0.938 33.342 32.500 -0.160 0.000 1.011 131 K HN 0.393 nan 8.250 nan 0.000 0.505 132 W N 0.598 121.828 121.300 -0.117 0.000 2.329 132 W HA -0.203 4.457 4.660 0.000 0.000 0.324 132 W C 2.127 178.600 176.519 -0.077 0.000 1.222 132 W CA 0.882 58.167 57.345 -0.101 0.000 1.270 132 W CB -0.371 29.051 29.460 -0.065 0.000 1.167 132 W HN 0.720 nan 8.180 nan 0.000 0.467 133 E N 0.437 120.755 120.200 0.197 0.000 2.276 133 E HA -0.290 4.060 4.350 0.000 0.000 0.226 133 E C 1.175 177.821 176.600 0.078 0.000 1.090 133 E CA 2.243 58.702 56.400 0.099 0.000 0.930 133 E CB -0.830 28.904 29.700 0.057 0.000 0.791 133 E HN 0.274 nan 8.360 nan 0.000 0.467 134 D N -0.689 119.744 120.400 0.056 0.000 2.371 134 D HA -0.018 4.622 4.640 0.000 0.000 0.221 134 D C -0.271 176.150 176.300 0.201 0.000 0.986 134 D CA 0.295 54.348 54.000 0.088 0.000 0.899 134 D CB 0.169 40.998 40.800 0.048 0.000 0.902 134 D HN 0.016 nan 8.370 nan 0.000 0.530 135 V N 1.464 121.465 119.914 0.145 0.000 2.304 135 V HA 0.491 4.611 4.120 0.000 0.000 0.269 135 V C 0.560 176.736 176.094 0.136 0.000 1.036 135 V CA -1.083 61.345 62.300 0.213 0.000 0.840 135 V CB 0.753 32.656 31.823 0.134 0.000 1.036 135 V HN 0.054 nan 8.190 nan 0.000 0.466 136 A N 4.187 127.077 122.820 0.117 0.000 2.332 136 A HA 0.832 5.152 4.320 0.000 0.000 0.258 136 A C 1.010 178.619 177.584 0.042 0.000 1.087 136 A CA 0.670 52.741 52.037 0.056 0.000 0.802 136 A CB 0.132 19.152 19.000 0.033 0.000 1.042 136 A HN 1.985 nan 8.150 nan 0.000 0.489 137 G N -1.266 107.543 108.800 0.015 0.000 2.568 137 G HA2 0.023 3.983 3.960 0.000 0.000 0.222 137 G HA3 0.023 3.983 3.960 0.000 0.000 0.222 137 G C -0.174 174.716 174.900 -0.016 0.000 1.321 137 G CA 0.086 45.183 45.100 -0.006 0.000 0.893 137 G HN 1.702 nan 8.290 nan 0.000 0.569 138 L N -0.018 121.178 121.223 -0.045 0.000 3.293 138 L HA 0.304 4.644 4.340 0.000 0.000 0.345 138 L C 1.518 178.332 176.870 -0.093 0.000 1.311 138 L CA 0.121 54.923 54.840 -0.063 0.000 0.846 138 L CB 0.124 42.153 42.059 -0.050 0.000 1.293 138 L HN 0.815 nan 8.230 nan 0.000 0.601 139 E N 0.026 120.173 120.200 -0.087 0.000 2.271 139 E HA -0.270 4.081 4.350 0.000 0.000 0.209 139 E C 1.804 178.329 176.600 -0.125 0.000 1.046 139 E CA 1.687 58.021 56.400 -0.110 0.000 0.840 139 E CB 0.065 29.720 29.700 -0.076 0.000 0.738 139 E HN 0.771 nan 8.360 nan 0.000 0.470 140 G N 0.735 109.477 108.800 -0.096 0.000 2.404 140 G HA2 -0.085 3.875 3.960 0.000 0.000 0.213 140 G HA3 -0.085 3.875 3.960 0.000 0.000 0.213 140 G C 1.691 176.541 174.900 -0.083 0.000 1.189 140 G CA 0.652 45.707 45.100 -0.075 0.000 0.796 140 G HN 0.353 nan 8.290 nan 0.000 0.532 141 A N 1.163 123.932 122.820 -0.085 0.000 1.927 141 A HA -0.116 4.204 4.320 0.000 0.000 0.220 141 A C 2.339 179.839 177.584 -0.141 0.000 1.185 141 A CA 2.167 54.161 52.037 -0.071 0.000 0.639 141 A CB -0.417 18.545 19.000 -0.063 0.000 0.820 141 A HN 0.286 nan 8.150 nan 0.000 0.451 142 K N -0.563 119.690 120.400 -0.245 0.000 2.034 142 K HA -0.203 4.118 4.320 0.000 0.000 0.214 142 K C 1.922 178.227 176.600 -0.491 0.000 1.051 142 K CA 1.595 57.566 56.287 -0.526 0.000 0.931 142 K CB -0.423 31.751 32.500 -0.543 0.000 0.715 142 K HN 0.479 nan 8.250 nan 0.000 0.446 143 E N 0.619 120.645 120.200 -0.289 0.000 2.007 143 E HA -0.188 4.162 4.350 0.000 0.000 0.203 143 E C 2.103 178.639 176.600 -0.106 0.000 1.020 143 E CA 1.450 57.743 56.400 -0.179 0.000 0.845 143 E CB -0.766 28.874 29.700 -0.099 0.000 0.779 143 E HN 0.289 nan 8.360 nan 0.000 0.466 144 A N 1.266 124.056 122.820 -0.052 0.000 1.944 144 A HA -0.279 4.042 4.320 0.000 0.000 0.222 144 A C 2.538 180.139 177.584 0.028 0.000 1.237 144 A CA 2.301 54.344 52.037 0.010 0.000 0.668 144 A CB -1.129 17.893 19.000 0.037 0.000 0.830 144 A HN 0.274 nan 8.150 nan 0.000 0.471 145 L N -1.173 120.051 121.223 0.001 0.000 1.994 145 L HA -0.240 4.101 4.340 0.000 0.000 0.208 145 L C 2.680 179.619 176.870 0.115 0.000 1.071 145 L CA 2.090 56.977 54.840 0.077 0.000 0.745 145 L CB -0.482 41.646 42.059 0.115 0.000 0.892 145 L HN 0.407 nan 8.230 nan 0.000 0.431 146 K N 0.343 120.771 120.400 0.046 0.000 2.015 146 K HA -0.250 4.070 4.320 0.000 0.000 0.216 146 K C 1.404 178.073 176.600 0.116 0.000 1.052 146 K CA 2.167 58.532 56.287 0.130 0.000 0.937 146 K CB -0.371 32.142 32.500 0.022 0.000 0.719 146 K HN 0.488 nan 8.250 nan 0.000 0.446 147 E N -0.175 120.073 120.200 0.079 0.000 2.296 147 E HA 0.156 4.507 4.350 0.000 0.000 0.196 147 E C 0.516 177.181 176.600 0.108 0.000 1.143 147 E CA 0.206 56.668 56.400 0.102 0.000 1.145 147 E CB 0.592 30.342 29.700 0.083 0.000 1.215 147 E HN 0.295 nan 8.360 nan 0.000 0.447 148 A N -0.081 122.800 122.820 0.100 0.000 2.480 148 A HA 0.240 4.560 4.320 0.000 0.000 0.191 148 A C 1.437 179.058 177.584 0.062 0.000 1.503 148 A CA 0.058 52.147 52.037 0.087 0.000 1.110 148 A CB 0.677 19.733 19.000 0.093 0.000 1.401 148 A HN 0.157 nan 8.150 nan 0.000 0.533 149 V N -0.530 119.435 119.914 0.084 0.000 2.950 149 V HA 0.139 4.259 4.120 0.000 0.000 0.231 149 V C 2.034 178.160 176.094 0.053 0.000 1.205 149 V CA 1.008 63.349 62.300 0.069 0.000 1.239 149 V CB -0.654 31.237 31.823 0.113 0.000 1.050 149 V HN 0.336 nan 8.190 nan 0.000 0.498 150 I N 0.597 121.224 120.570 0.095 0.000 2.142 150 I HA -0.248 3.923 4.170 0.000 0.000 0.240 150 I C 2.348 178.472 176.117 0.011 0.000 1.078 150 I CA 1.821 63.158 61.300 0.062 0.000 1.343 150 I CB -0.433 37.642 38.000 0.125 0.000 1.046 150 I HN 0.261 nan 8.210 nan 0.000 0.405 151 L N 1.822 123.089 121.223 0.073 0.000 1.990 151 L HA -0.157 4.183 4.340 0.000 0.000 0.213 151 L C -0.596 176.348 176.870 0.123 0.000 1.072 151 L CA 1.960 56.883 54.840 0.138 0.000 0.755 151 L CB -1.434 40.785 42.059 0.267 0.000 0.889 151 L HN 0.176 nan 8.230 nan 0.000 0.432 152 P HA -0.063 nan 4.420 nan 0.000 0.239 152 P C 1.278 178.528 177.300 -0.084 0.000 1.184 152 P CA 0.866 63.930 63.100 -0.059 0.000 0.760 152 P CB 0.214 31.616 31.700 -0.497 0.000 0.884 153 V N -0.373 119.485 119.914 -0.093 0.000 3.263 153 V HA 0.054 4.174 4.120 0.000 0.000 0.248 153 V C 2.184 178.161 176.094 -0.195 0.000 1.145 153 V CA 1.044 63.280 62.300 -0.107 0.000 1.107 153 V CB -0.393 31.382 31.823 -0.079 0.000 0.797 153 V HN -0.024 nan 8.190 nan 0.000 0.467 154 K N 0.484 120.643 120.400 -0.401 0.000 2.296 154 K HA 0.117 4.437 4.320 0.000 0.000 0.200 154 K C 0.316 176.345 176.600 -0.952 0.000 1.048 154 K CA 0.890 56.698 56.287 -0.799 0.000 0.966 154 K CB -0.131 31.627 32.500 -1.238 0.000 0.754 154 K HN 0.553 nan 8.250 nan 0.000 0.466 155 F N -0.315 119.678 119.950 0.071 0.000 2.566 155 F HA 0.277 4.804 4.527 0.000 0.000 0.347 155 F C -1.911 173.893 175.800 0.007 0.000 1.515 155 F CA -1.976 56.027 58.000 0.006 0.000 1.103 155 F CB 1.402 40.354 39.000 -0.080 0.000 1.385 155 F HN -0.155 nan 8.300 nan 0.000 0.560 156 P HA -0.265 nan 4.420 nan 0.000 0.216 156 P C 1.587 179.018 177.300 0.218 0.000 1.154 156 P CA 2.044 65.254 63.100 0.184 0.000 0.865 156 P CB -0.123 31.648 31.700 0.118 0.000 0.789 157 H N -0.761 118.434 119.070 0.208 0.000 2.460 157 H HA -0.129 4.427 4.556 0.001 0.000 0.297 157 H C 1.723 177.118 175.328 0.112 0.000 1.103 157 H CA 1.150 57.284 56.048 0.144 0.000 1.292 157 H CB -1.546 28.281 29.762 0.109 0.000 1.376 157 H HN 0.126 nan 8.280 nan 0.000 0.531 158 L N -0.836 120.116 121.223 -0.451 0.000 2.551 158 L HA 0.071 4.411 4.340 0.000 0.000 0.228 158 L C 0.065 176.593 176.870 -0.570 0.000 1.153 158 L CA 0.432 54.962 54.840 -0.517 0.000 0.851 158 L CB -0.081 41.633 42.059 -0.576 0.000 0.959 158 L HN 0.204 nan 8.230 nan 0.000 0.451 159 F N 0.401 120.341 119.950 -0.016 0.000 2.664 159 F HA 0.329 4.856 4.527 0.001 0.000 0.322 159 F C 0.519 176.338 175.800 0.032 0.000 1.324 159 F CA -0.827 57.182 58.000 0.014 0.000 1.154 159 F CB 0.078 39.087 39.000 0.015 0.000 1.236 159 F HN -0.219 nan 8.300 nan 0.000 0.532 160 K N 0.095 120.547 120.400 0.086 0.000 2.258 160 K HA 0.404 4.724 4.320 0.000 0.000 0.264 160 K C 1.386 178.028 176.600 0.070 0.000 1.007 160 K CA 0.625 56.959 56.287 0.078 0.000 0.941 160 K CB 0.451 32.981 32.500 0.050 0.000 0.966 160 K HN 0.484 nan 8.250 nan 0.000 0.480 161 G N 2.487 111.324 108.800 0.062 0.000 2.740 161 G HA2 -0.446 3.514 3.960 0.000 0.000 0.365 161 G HA3 -0.446 3.514 3.960 0.000 0.000 0.365 161 G C 0.765 175.697 174.900 0.054 0.000 1.135 161 G CA 0.997 46.126 45.100 0.048 0.000 0.948 161 G HN 0.796 nan 8.290 nan 0.000 0.629 162 N N 1.450 120.178 118.700 0.046 0.000 2.280 162 N HA 0.077 4.817 4.740 0.000 0.000 0.192 162 N C 0.472 176.021 175.510 0.065 0.000 1.109 162 N CA 0.001 53.079 53.050 0.047 0.000 0.855 162 N CB 0.296 38.801 38.487 0.031 0.000 0.974 162 N HN 0.340 nan 8.380 nan 0.000 0.482 163 R N 1.310 121.860 120.500 0.085 0.000 2.229 163 R HA 0.317 4.657 4.340 0.000 0.000 0.332 163 R C -0.458 176.006 176.300 0.273 0.000 0.989 163 R CA -0.177 56.016 56.100 0.155 0.000 0.842 163 R CB 1.538 31.878 30.300 0.067 0.000 1.119 163 R HN -0.090 nan 8.270 nan 0.000 0.456 164 K N 2.981 123.531 120.400 0.250 0.000 2.221 164 K HA 0.470 4.790 4.320 0.000 0.000 0.243 164 K C -2.233 174.419 176.600 0.088 0.000 0.968 164 K CA -1.826 54.568 56.287 0.179 0.000 0.846 164 K CB 1.592 34.134 32.500 0.069 0.000 1.141 164 K HN 0.316 nan 8.250 nan 0.000 0.434 165 P HA 0.080 nan 4.420 nan 0.000 0.277 165 P C -0.889 176.310 177.300 -0.167 0.000 1.240 165 P CA -0.447 62.366 63.100 -0.478 0.000 0.798 165 P CB 0.611 31.909 31.700 -0.670 0.000 0.979 166 T N 1.262 115.754 114.554 -0.103 0.000 2.871 166 T HA 0.094 4.444 4.350 0.000 0.000 0.296 166 T C 1.331 176.014 174.700 -0.029 0.000 0.998 166 T CA 0.311 62.397 62.100 -0.022 0.000 1.162 166 T CB -0.325 68.559 68.868 0.027 0.000 0.947 166 T HN 0.464 nan 8.240 nan 0.000 0.536 167 S N 1.379 117.066 115.700 -0.023 0.000 2.523 167 S HA 0.362 4.832 4.470 0.000 0.000 0.217 167 S C 0.958 175.539 174.600 -0.031 0.000 0.996 167 S CA -0.379 57.804 58.200 -0.027 0.000 0.921 167 S CB 0.671 63.846 63.200 -0.042 0.000 0.829 167 S HN 0.858 nan 8.310 nan 0.000 0.495 168 G N 1.544 110.333 108.800 -0.019 0.000 2.805 168 G HA2 0.647 4.607 3.960 0.000 0.000 0.283 168 G HA3 0.647 4.607 3.960 0.000 0.000 0.283 168 G C -0.981 174.094 174.900 0.291 0.000 1.508 168 G CA -0.652 44.425 45.100 -0.039 0.000 1.042 168 G HN 0.331 nan 8.290 nan 0.000 0.543 169 I N 2.479 123.330 120.570 0.467 0.000 2.378 169 I HA 0.305 4.475 4.170 0.000 0.000 0.291 169 I C -0.630 175.696 176.117 0.348 0.000 0.992 169 I CA -0.975 60.559 61.300 0.390 0.000 1.154 169 I CB 2.171 40.327 38.000 0.261 0.000 1.315 169 I HN 0.234 nan 8.210 nan 0.000 0.448 170 L N 7.902 129.230 121.223 0.174 0.000 2.260 170 L HA 0.411 4.751 4.340 0.000 0.000 0.289 170 L C -0.608 176.342 176.870 0.134 0.000 1.057 170 L CA 0.000 54.787 54.840 -0.088 0.000 0.811 170 L CB 0.564 42.563 42.059 -0.099 0.000 1.184 170 L HN 0.447 nan 8.230 nan 0.000 0.429 171 L N 7.020 128.300 121.223 0.095 0.000 2.265 171 L HA 0.392 4.732 4.340 0.000 0.000 0.288 171 L C -0.932 176.058 176.870 0.201 0.000 1.058 171 L CA -0.681 54.269 54.840 0.183 0.000 0.809 171 L CB 0.638 42.806 42.059 0.181 0.000 1.179 171 L HN 0.678 nan 8.230 nan 0.000 0.429 172 Y N 1.741 122.084 120.300 0.072 0.000 2.562 172 Y HA 0.915 5.466 4.550 0.000 0.000 0.345 172 Y C -0.321 175.689 175.900 0.184 0.000 1.045 172 Y CA -1.035 57.089 58.100 0.039 0.000 1.028 172 Y CB 1.913 40.355 38.460 -0.028 0.000 1.297 172 Y HN 0.637 nan 8.280 nan 0.000 0.463 173 G N 1.327 110.160 108.800 0.055 0.000 2.337 173 G HA2 0.392 4.353 3.960 0.000 0.000 0.298 173 G HA3 0.392 4.353 3.960 0.000 0.000 0.298 173 G C -3.631 171.339 174.900 0.117 0.000 1.335 173 G CA -1.079 44.088 45.100 0.111 0.000 0.875 173 G HN 0.540 nan 8.290 nan 0.000 0.579 174 P HA 0.348 nan 4.420 nan 0.000 0.277 174 P C -2.634 174.705 177.300 0.066 0.000 1.240 174 P CA -1.412 61.764 63.100 0.126 0.000 0.798 174 P CB 0.634 32.422 31.700 0.147 0.000 0.979 175 P HA 0.031 nan 4.420 nan 0.000 0.268 175 P C 0.856 178.169 177.300 0.022 0.000 1.204 175 P CA 1.010 64.129 63.100 0.032 0.000 0.768 175 P CB -0.015 31.701 31.700 0.026 0.000 0.842 176 G N 2.310 111.120 108.800 0.018 0.000 2.179 176 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 176 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 176 G C 0.861 175.762 174.900 0.002 0.000 0.990 176 G CA 0.440 45.543 45.100 0.004 0.000 0.646 176 G HN 0.631 nan 8.290 nan 0.000 0.517 177 T N -2.290 112.270 114.554 0.010 0.000 2.985 177 T HA 0.418 4.768 4.350 0.000 0.000 0.266 177 T C 2.234 176.942 174.700 0.015 0.000 1.076 177 T CA 1.995 64.095 62.100 -0.000 0.000 1.135 177 T CB 0.271 69.125 68.868 -0.023 0.000 0.890 177 T HN 2.143 nan 8.240 nan 0.000 0.480 178 G N 1.167 109.989 108.800 0.038 0.000 2.198 178 G HA2 -0.175 3.785 3.960 0.000 0.000 0.156 178 G HA3 -0.175 3.785 3.960 0.000 0.000 0.156 178 G C 0.787 175.753 174.900 0.109 0.000 1.012 178 G CA 0.150 45.300 45.100 0.083 0.000 0.692 178 G HN 0.434 nan 8.290 nan 0.000 0.492 179 K N 0.813 121.274 120.400 0.102 0.000 2.097 179 K HA -0.232 4.088 4.320 0.000 0.000 0.214 179 K C 2.494 179.175 176.600 0.134 0.000 1.052 179 K CA 2.080 58.458 56.287 0.152 0.000 0.932 179 K CB -0.388 32.232 32.500 0.200 0.000 0.716 179 K HN 0.414 nan 8.250 nan 0.000 0.455 180 S N 0.398 116.141 115.700 0.073 0.000 2.345 180 S HA -0.147 4.324 4.470 0.000 0.000 0.219 180 S C 1.830 176.318 174.600 -0.187 0.000 1.031 180 S CA 0.916 58.993 58.200 -0.206 0.000 0.984 180 S CB -0.523 62.626 63.200 -0.085 0.000 0.874 180 S HN 0.281 nan 8.310 nan 0.000 0.451 181 Y N 2.337 122.533 120.300 -0.173 0.000 2.081 181 Y HA -0.171 4.379 4.550 0.001 0.000 0.280 181 Y C 2.241 178.053 175.900 -0.146 0.000 1.163 181 Y CA 1.167 59.165 58.100 -0.170 0.000 1.135 181 Y CB -0.869 37.533 38.460 -0.097 0.000 0.970 181 Y HN 0.180 nan 8.280 nan 0.000 0.498 182 L N 0.362 121.576 121.223 -0.017 0.000 2.012 182 L HA -0.174 4.167 4.340 0.000 0.000 0.210 182 L C 2.461 179.317 176.870 -0.024 0.000 1.073 182 L CA 2.217 57.061 54.840 0.007 0.000 0.748 182 L CB -1.436 40.678 42.059 0.092 0.000 0.891 182 L HN 0.262 nan 8.230 nan 0.000 0.431 183 A N -0.203 122.578 122.820 -0.066 0.000 1.852 183 A HA -0.345 3.976 4.320 0.000 0.000 0.217 183 A C 2.302 179.734 177.584 -0.254 0.000 1.215 183 A CA 2.579 54.566 52.037 -0.082 0.000 0.641 183 A CB -0.852 17.980 19.000 -0.280 0.000 0.838 183 A HN 0.523 nan 8.150 nan 0.000 0.450 184 K N -0.298 119.726 120.400 -0.626 0.000 2.286 184 K HA -0.111 4.209 4.320 0.000 0.000 0.203 184 K C 2.060 178.321 176.600 -0.564 0.000 1.045 184 K CA 1.100 56.878 56.287 -0.849 0.000 0.935 184 K CB -0.340 31.608 32.500 -0.920 0.000 0.737 184 K HN 0.524 nan 8.250 nan 0.000 0.460 185 A N 0.628 123.157 122.820 -0.484 0.000 1.897 185 A HA -0.086 4.234 4.320 0.000 0.000 0.215 185 A C 2.316 179.481 177.584 -0.699 0.000 1.181 185 A CA 1.158 52.864 52.037 -0.552 0.000 0.620 185 A CB -0.498 18.300 19.000 -0.338 0.000 0.821 185 A HN 0.053 nan 8.150 nan 0.000 0.443 186 V N 0.281 119.990 119.914 -0.341 0.000 2.255 186 V HA -0.300 3.820 4.120 0.000 0.000 0.247 186 V C 3.066 179.037 176.094 -0.205 0.000 1.051 186 V CA 2.083 64.279 62.300 -0.174 0.000 1.018 186 V CB -1.591 30.302 31.823 0.116 0.000 0.641 186 V HN 0.613 nan 8.190 nan 0.000 0.445 187 A N 0.221 122.962 122.820 -0.133 0.000 1.869 187 A HA -0.335 3.985 4.320 0.000 0.000 0.218 187 A C 2.389 179.865 177.584 -0.180 0.000 1.203 187 A CA 3.125 55.117 52.037 -0.074 0.000 0.638 187 A CB -1.413 17.581 19.000 -0.009 0.000 0.831 187 A HN 0.533 nan 8.150 nan 0.000 0.450 188 T N 0.115 114.489 114.554 -0.300 0.000 2.803 188 T HA -0.097 4.254 4.350 0.000 0.000 0.269 188 T C 1.322 175.819 174.700 -0.339 0.000 1.052 188 T CA 1.442 63.354 62.100 -0.314 0.000 1.136 188 T CB -0.237 68.401 68.868 -0.382 0.000 0.864 188 T HN 0.502 nan 8.240 nan 0.000 0.467 189 E N 0.730 120.653 120.200 -0.462 0.000 2.463 189 E HA 0.287 4.637 4.350 0.000 0.000 0.191 189 E C 0.829 177.302 176.600 -0.212 0.000 1.083 189 E CA 0.007 56.132 56.400 -0.458 0.000 0.872 189 E CB 0.143 29.344 29.700 -0.832 0.000 0.966 189 E HN 0.489 nan 8.360 nan 0.000 0.491 190 A N 1.951 124.675 122.820 -0.159 0.000 2.758 190 A HA 0.054 4.374 4.320 0.000 0.000 0.223 190 A C 0.266 177.806 177.584 -0.074 0.000 0.877 190 A CA -0.368 51.616 52.037 -0.088 0.000 1.152 190 A CB -0.616 18.355 19.000 -0.049 0.000 1.239 190 A HN 0.160 nan 8.150 nan 0.000 0.470 191 N N 0.164 118.808 118.700 -0.093 0.000 2.691 191 N HA -0.195 4.545 4.740 0.000 0.000 0.259 191 N C -0.429 175.053 175.510 -0.046 0.000 0.961 191 N CA 1.403 54.406 53.050 -0.077 0.000 0.828 191 N CB -2.071 36.377 38.487 -0.065 0.000 0.936 191 N HN 0.404 nan 8.380 nan 0.000 0.553 192 S N -0.142 115.537 115.700 -0.035 0.000 2.513 192 S HA 0.353 4.824 4.470 0.000 0.000 0.276 192 S C 0.659 175.262 174.600 0.006 0.000 1.254 192 S CA -0.367 57.838 58.200 0.008 0.000 1.053 192 S CB 1.124 64.347 63.200 0.037 0.000 0.958 192 S HN 0.503 nan 8.310 nan 0.000 0.491 193 T N 1.026 115.584 114.554 0.006 0.000 2.814 193 T HA 0.381 4.731 4.350 0.000 0.000 0.297 193 T C -0.472 174.140 174.700 -0.147 0.000 0.956 193 T CA -0.532 61.517 62.100 -0.084 0.000 1.123 193 T CB -0.207 68.594 68.868 -0.112 0.000 0.902 193 T HN 0.419 nan 8.240 nan 0.000 0.528 194 F N 4.446 124.169 119.950 -0.380 0.000 2.411 194 F HA 0.604 5.132 4.527 0.000 0.000 0.355 194 F C -1.321 174.200 175.800 -0.465 0.000 1.117 194 F CA -1.732 56.098 58.000 -0.285 0.000 1.139 194 F CB 0.271 39.141 39.000 -0.217 0.000 1.120 194 F HN 0.540 nan 8.300 nan 0.000 0.493 195 F N 4.041 123.669 119.950 -0.538 0.000 2.469 195 F HA 0.597 5.125 4.527 0.000 0.000 0.332 195 F C 0.023 175.440 175.800 -0.638 0.000 1.103 195 F CA -0.540 57.194 58.000 -0.443 0.000 0.979 195 F CB 1.950 40.781 39.000 -0.283 0.000 1.137 195 F HN 0.496 nan 8.300 nan 0.000 0.463 196 S N 1.658 117.236 115.700 -0.203 0.000 2.618 196 S HA 0.892 5.362 4.470 0.000 0.000 0.277 196 S C -1.479 173.146 174.600 0.040 0.000 1.138 196 S CA -0.863 57.300 58.200 -0.062 0.000 0.844 196 S CB 1.959 65.222 63.200 0.105 0.000 1.127 196 S HN 0.842 nan 8.310 nan 0.000 0.474 197 V N 0.635 120.589 119.914 0.067 0.000 2.852 197 V HA 0.643 4.763 4.120 0.000 0.000 0.300 197 V C -0.655 175.473 176.094 0.058 0.000 1.205 197 V CA -0.326 62.004 62.300 0.049 0.000 0.940 197 V CB 1.970 33.785 31.823 -0.014 0.000 1.047 197 V HN 1.218 nan 8.190 nan 0.000 0.429 198 S N 4.161 119.920 115.700 0.099 0.000 2.423 198 S HA 0.152 4.622 4.470 0.000 0.000 0.302 198 S C 1.570 176.211 174.600 0.067 0.000 1.143 198 S CA 0.814 59.064 58.200 0.083 0.000 1.080 198 S CB 0.591 63.858 63.200 0.111 0.000 1.081 198 S HN 1.254 nan 8.310 nan 0.000 0.522 199 S N 4.246 119.954 115.700 0.014 0.000 2.389 199 S HA -0.155 4.316 4.470 0.000 0.000 0.231 199 S C 2.190 176.814 174.600 0.040 0.000 1.052 199 S CA 2.226 60.435 58.200 0.016 0.000 1.053 199 S CB -0.591 62.592 63.200 -0.028 0.000 0.886 199 S HN 0.812 nan 8.310 nan 0.000 0.456 200 S N 0.689 116.406 115.700 0.029 0.000 2.365 200 S HA -0.179 4.292 4.470 0.000 0.000 0.221 200 S C 1.535 176.166 174.600 0.052 0.000 1.037 200 S CA 1.909 60.125 58.200 0.028 0.000 1.060 200 S CB -1.011 62.199 63.200 0.017 0.000 0.974 200 S HN 0.655 nan 8.310 nan 0.000 0.427 201 D N 1.138 121.591 120.400 0.088 0.000 2.182 201 D HA -0.161 4.479 4.640 0.000 0.000 0.193 201 D C 2.024 178.445 176.300 0.202 0.000 0.999 201 D CA 1.383 55.455 54.000 0.120 0.000 0.850 201 D CB -1.055 39.901 40.800 0.259 0.000 0.994 201 D HN 0.357 nan 8.370 nan 0.000 0.450 202 L N 0.564 122.001 121.223 0.356 0.000 2.095 202 L HA -0.286 4.054 4.340 0.000 0.000 0.229 202 L C 2.122 179.116 176.870 0.207 0.000 1.097 202 L CA 1.475 56.523 54.840 0.347 0.000 0.813 202 L CB -0.133 42.026 42.059 0.167 0.000 0.907 202 L HN -0.022 nan 8.230 nan 0.000 0.445 203 V N -1.652 118.330 119.914 0.113 0.000 3.573 203 V HA -0.061 4.059 4.120 0.000 0.000 0.270 203 V C 1.632 177.751 176.094 0.042 0.000 1.221 203 V CA 1.299 63.639 62.300 0.067 0.000 1.163 203 V CB 0.391 32.236 31.823 0.036 0.000 0.847 203 V HN 0.469 nan 8.190 nan 0.000 0.468 204 S N -1.458 114.260 115.700 0.031 0.000 3.113 204 S HA 0.131 4.601 4.470 0.000 0.000 0.265 204 S C 1.643 176.176 174.600 -0.111 0.000 1.079 204 S CA -0.300 57.883 58.200 -0.029 0.000 0.892 204 S CB 0.335 63.515 63.200 -0.033 0.000 0.880 204 S HN 0.420 nan 8.310 nan 0.000 0.444 205 K N 0.467 120.731 120.400 -0.227 0.000 2.186 205 K HA 0.038 4.358 4.320 0.000 0.000 0.202 205 K C 0.034 176.274 176.600 -0.601 0.000 1.052 205 K CA 0.955 56.911 56.287 -0.552 0.000 0.965 205 K CB 0.039 31.972 32.500 -0.945 0.000 0.746 205 K HN 0.430 nan 8.250 nan 0.000 0.457 206 W N 0.176 121.479 121.300 0.005 0.000 2.357 206 W HA 0.398 5.058 4.660 0.001 0.000 0.386 206 W C 0.962 177.483 176.519 0.003 0.000 0.889 206 W CA -0.740 56.607 57.345 0.005 0.000 2.425 206 W CB -0.601 28.863 29.460 0.006 0.000 1.244 206 W HN -0.120 nan 8.180 nan 0.000 0.646 207 M N 0.824 120.505 119.600 0.135 0.000 2.195 207 M HA -0.218 4.262 4.480 0.000 0.000 0.254 207 M C 1.822 178.171 176.300 0.081 0.000 1.083 207 M CA 2.619 57.971 55.300 0.087 0.000 1.069 207 M CB -0.107 32.513 32.600 0.033 0.000 1.364 207 M HN 0.385 nan 8.290 nan 0.000 0.403 208 G N -0.610 108.241 108.800 0.085 0.000 2.662 208 G HA2 -0.086 3.875 3.960 0.000 0.000 0.207 208 G HA3 -0.086 3.875 3.960 0.000 0.000 0.207 208 G C 0.825 175.767 174.900 0.070 0.000 1.154 208 G CA 0.419 45.557 45.100 0.064 0.000 0.837 208 G HN 0.653 nan 8.290 nan 0.000 0.580 209 E N 2.173 122.431 120.200 0.096 0.000 2.520 209 E HA 0.047 4.397 4.350 0.000 0.000 0.201 209 E C 1.957 178.598 176.600 0.068 0.000 1.122 209 E CA 0.863 57.312 56.400 0.082 0.000 0.896 209 E CB -0.229 29.534 29.700 0.105 0.000 0.891 209 E HN 0.399 nan 8.360 nan 0.000 0.533 210 S N 2.571 118.319 115.700 0.080 0.000 2.506 210 S HA -0.456 4.014 4.470 0.000 0.000 0.312 210 S C 1.974 176.587 174.600 0.022 0.000 1.079 210 S CA 1.669 59.909 58.200 0.066 0.000 1.755 210 S CB -1.062 62.174 63.200 0.059 0.000 1.371 210 S HN 0.689 nan 8.310 nan 0.000 0.430 211 E N 1.404 121.615 120.200 0.019 0.000 2.331 211 E HA -0.202 4.148 4.350 0.000 0.000 0.199 211 E C 2.097 178.694 176.600 -0.004 0.000 1.008 211 E CA 1.137 57.543 56.400 0.009 0.000 0.843 211 E CB -0.350 29.353 29.700 0.005 0.000 0.761 211 E HN 0.634 nan 8.360 nan 0.000 0.507 212 K N 1.160 121.553 120.400 -0.010 0.000 2.173 212 K HA -0.168 4.152 4.320 0.000 0.000 0.207 212 K C 1.933 178.507 176.600 -0.043 0.000 1.046 212 K CA 1.291 57.564 56.287 -0.023 0.000 0.929 212 K CB -0.091 32.398 32.500 -0.019 0.000 0.720 212 K HN 0.332 nan 8.250 nan 0.000 0.453 213 L N -0.011 121.176 121.223 -0.061 0.000 2.375 213 L HA -0.076 4.264 4.340 0.000 0.000 0.215 213 L C 2.234 179.072 176.870 -0.054 0.000 1.108 213 L CA -0.029 54.751 54.840 -0.100 0.000 0.830 213 L CB 0.096 42.039 42.059 -0.193 0.000 0.959 213 L HN -0.070 nan 8.230 nan 0.000 0.457 214 V N 0.305 120.220 119.914 0.001 0.000 2.255 214 V HA -0.338 3.782 4.120 0.000 0.000 0.247 214 V C 2.239 178.433 176.094 0.167 0.000 1.051 214 V CA 1.798 64.154 62.300 0.093 0.000 1.018 214 V CB -0.452 31.431 31.823 0.100 0.000 0.641 214 V HN 0.428 nan 8.190 nan 0.000 0.445 215 K N -0.611 119.835 120.400 0.076 0.000 2.585 215 K HA -0.190 4.130 4.320 0.000 0.000 0.194 215 K C 2.032 178.649 176.600 0.028 0.000 1.037 215 K CA 0.919 57.243 56.287 0.061 0.000 0.964 215 K CB -0.090 32.407 32.500 -0.005 0.000 0.787 215 K HN 0.580 nan 8.250 nan 0.000 0.488 216 Q N 0.123 119.909 119.800 -0.024 0.000 2.178 216 Q HA -0.007 4.333 4.340 0.000 0.000 0.195 216 Q C 0.932 176.833 176.000 -0.165 0.000 0.960 216 Q CA 0.307 56.056 55.803 -0.091 0.000 0.843 216 Q CB 0.191 28.871 28.738 -0.096 0.000 0.927 216 Q HN 0.150 nan 8.270 nan 0.000 0.487 217 L N -1.347 119.717 121.223 -0.265 0.000 6.079 217 L HA -0.426 3.915 4.340 0.000 0.000 0.053 217 L C 1.255 177.912 176.870 -0.354 0.000 2.483 217 L CA 2.259 56.894 54.840 -0.343 0.000 1.581 217 L CB -1.482 40.436 42.059 -0.235 0.000 2.843 217 L HN 0.314 nan 8.230 nan 0.000 1.020 218 F N -0.462 119.356 119.950 -0.219 0.000 2.063 218 F HA -0.349 4.178 4.527 0.000 0.000 0.298 218 F C 2.296 177.969 175.800 -0.212 0.000 1.105 218 F CA 2.915 60.800 58.000 -0.192 0.000 1.215 218 F CB -0.770 38.150 39.000 -0.132 0.000 0.972 218 F HN 0.554 nan 8.300 nan 0.000 0.483 219 A N -0.351 122.463 122.820 -0.010 0.000 1.858 219 A HA -0.253 4.067 4.320 0.000 0.000 0.216 219 A C 2.230 179.706 177.584 -0.180 0.000 1.190 219 A CA 1.876 53.868 52.037 -0.075 0.000 0.617 219 A CB -0.861 18.104 19.000 -0.059 0.000 0.827 219 A HN 0.395 nan 8.150 nan 0.000 0.443 220 M N -0.671 118.755 119.600 -0.290 0.000 2.202 220 M HA -0.207 4.273 4.480 0.000 0.000 0.262 220 M C 2.459 178.354 176.300 -0.676 0.000 1.063 220 M CA 1.332 56.383 55.300 -0.415 0.000 1.097 220 M CB -0.397 31.945 32.600 -0.430 0.000 1.382 220 M HN 0.552 nan 8.290 nan 0.000 0.413 221 A N 0.467 122.761 122.820 -0.876 0.000 1.845 221 A HA -0.192 4.129 4.320 0.000 0.000 0.215 221 A C 2.083 179.545 177.584 -0.203 0.000 1.195 221 A CA 1.676 53.327 52.037 -0.644 0.000 0.616 221 A CB -0.682 18.024 19.000 -0.490 0.000 0.832 221 A HN 0.433 nan 8.150 nan 0.000 0.443 222 R N -0.293 120.123 120.500 -0.140 0.000 2.091 222 R HA -0.148 4.192 4.340 0.000 0.000 0.238 222 R C 1.833 178.110 176.300 -0.039 0.000 1.136 222 R CA 1.621 57.691 56.100 -0.051 0.000 0.959 222 R CB -0.366 29.919 30.300 -0.026 0.000 0.856 222 R HN 0.669 nan 8.270 nan 0.000 0.437 223 E N 0.043 120.207 120.200 -0.061 0.000 2.515 223 E HA -0.064 4.286 4.350 0.000 0.000 0.201 223 E C 0.371 176.976 176.600 0.008 0.000 1.071 223 E CA 0.483 56.865 56.400 -0.029 0.000 0.880 223 E CB 0.106 29.782 29.700 -0.040 0.000 0.828 223 E HN 0.324 nan 8.360 nan 0.000 0.540 224 N N 0.768 119.486 118.700 0.029 0.000 2.377 224 N HA 0.056 4.796 4.740 0.000 0.000 0.259 224 N C -0.926 174.642 175.510 0.097 0.000 1.332 224 N CA -0.067 53.043 53.050 0.100 0.000 0.877 224 N CB 0.782 39.414 38.487 0.242 0.000 1.299 224 N HN 0.005 nan 8.380 nan 0.000 0.501 225 K N 2.321 122.753 120.400 0.054 0.000 2.561 225 K HA 0.012 4.332 4.320 0.000 0.000 0.280 225 K C -2.095 174.527 176.600 0.037 0.000 0.975 225 K CA -0.355 55.958 56.287 0.043 0.000 1.024 225 K CB -0.046 32.468 32.500 0.023 0.000 0.883 225 K HN 0.100 nan 8.250 nan 0.000 0.496 226 P HA 0.059 nan 4.420 nan 0.000 0.279 226 P C -1.164 176.176 177.300 0.066 0.000 1.239 226 P CA -0.428 62.691 63.100 0.033 0.000 0.789 226 P CB 1.151 32.858 31.700 0.012 0.000 0.933 227 S N 1.814 117.565 115.700 0.085 0.000 2.543 227 S HA 0.602 5.072 4.470 0.000 0.000 0.271 227 S C -0.503 174.168 174.600 0.118 0.000 1.148 227 S CA -0.828 57.464 58.200 0.153 0.000 0.914 227 S CB 0.766 64.133 63.200 0.278 0.000 1.096 227 S HN 0.300 nan 8.310 nan 0.000 0.471 228 I N 2.515 123.162 120.570 0.128 0.000 2.377 228 I HA 0.433 4.603 4.170 0.000 0.000 0.293 228 I C -0.482 175.644 176.117 0.014 0.000 0.987 228 I CA -0.858 60.496 61.300 0.090 0.000 1.185 228 I CB 1.285 39.374 38.000 0.148 0.000 1.341 228 I HN 0.584 nan 8.210 nan 0.000 0.455 229 I N 5.739 126.282 120.570 -0.046 0.000 2.532 229 I HA 0.229 4.400 4.170 0.000 0.000 0.292 229 I C -0.725 175.364 176.117 -0.047 0.000 1.014 229 I CA -0.174 61.034 61.300 -0.153 0.000 1.340 229 I CB 0.999 38.781 38.000 -0.364 0.000 1.422 229 I HN 0.405 nan 8.210 nan 0.000 0.528 230 F N 7.396 127.177 119.950 -0.281 0.000 2.577 230 F HA 0.557 5.084 4.527 0.000 0.000 0.344 230 F C -0.922 174.821 175.800 -0.095 0.000 1.145 230 F CA -0.567 57.343 58.000 -0.149 0.000 0.996 230 F CB 0.754 39.637 39.000 -0.196 0.000 1.248 230 F HN 0.156 nan 8.300 nan 0.000 0.447 231 I N 5.364 125.654 120.570 -0.467 0.000 2.304 231 I HA 0.189 4.359 4.170 0.000 0.000 0.291 231 I C -0.289 175.395 176.117 -0.722 0.000 1.018 231 I CA -0.326 60.733 61.300 -0.402 0.000 1.260 231 I CB 0.872 38.780 38.000 -0.154 0.000 1.390 231 I HN 0.541 nan 8.210 nan 0.000 0.475 232 D N 5.356 125.436 120.400 -0.532 0.000 2.283 232 D HA 0.123 4.763 4.640 0.000 0.000 0.248 232 D C -0.036 176.151 176.300 -0.189 0.000 1.072 232 D CA 0.175 53.952 54.000 -0.371 0.000 0.929 232 D CB 0.736 41.563 40.800 0.045 0.000 1.182 232 D HN 0.328 nan 8.370 nan 0.000 0.433 233 Q N 1.286 121.001 119.800 -0.141 0.000 2.451 233 Q HA -0.155 4.185 4.340 0.000 0.000 0.305 233 Q C 1.321 177.240 176.000 -0.135 0.000 1.345 233 Q CA 0.845 56.582 55.803 -0.110 0.000 0.854 233 Q CB -2.244 26.464 28.738 -0.050 0.000 1.162 233 Q HN 0.557 nan 8.270 nan 0.000 0.440 234 V N -2.098 117.700 119.914 -0.192 0.000 2.720 234 V HA -0.231 3.889 4.120 0.000 0.000 0.256 234 V C 1.809 177.813 176.094 -0.150 0.000 1.082 234 V CA 2.151 64.348 62.300 -0.171 0.000 1.101 234 V CB -0.491 31.186 31.823 -0.242 0.000 0.693 234 V HN 0.495 nan 8.190 nan 0.000 0.479 235 D N 1.845 122.134 120.400 -0.186 0.000 2.378 235 D HA -0.080 4.561 4.640 0.000 0.000 0.222 235 D C 1.738 177.967 176.300 -0.118 0.000 0.980 235 D CA 1.237 55.125 54.000 -0.187 0.000 0.907 235 D CB 0.096 40.739 40.800 -0.262 0.000 0.899 235 D HN 0.633 nan 8.370 nan 0.000 0.527 236 A N 0.442 123.210 122.820 -0.087 0.000 2.252 236 A HA 0.148 4.469 4.320 0.000 0.000 0.207 236 A C 2.050 179.616 177.584 -0.030 0.000 1.194 236 A CA 0.056 52.064 52.037 -0.049 0.000 0.809 236 A CB -0.469 18.512 19.000 -0.032 0.000 0.814 236 A HN 0.277 nan 8.150 nan 0.000 0.482 237 L N -1.823 119.378 121.223 -0.036 0.000 2.638 237 L HA 0.068 4.408 4.340 0.000 0.000 0.232 237 L C 1.927 178.786 176.870 -0.018 0.000 1.099 237 L CA 0.413 55.244 54.840 -0.016 0.000 0.883 237 L CB -0.266 41.790 42.059 -0.005 0.000 1.136 237 L HN 0.226 nan 8.230 nan 0.000 0.492 238 T N 0.093 114.627 114.554 -0.034 0.000 2.995 238 T HA 0.047 4.397 4.350 0.000 0.000 0.216 238 T C 1.027 175.718 174.700 -0.015 0.000 1.000 238 T CA 0.588 62.672 62.100 -0.027 0.000 2.118 238 T CB -0.749 68.093 68.868 -0.044 0.000 1.401 238 T HN 0.345 nan 8.240 nan 0.000 0.389 239 G N 2.559 111.350 108.800 -0.016 0.000 2.195 239 G HA2 -0.214 3.746 3.960 0.000 0.000 0.256 239 G HA3 -0.214 3.746 3.960 0.000 0.000 0.256 239 G C 0.103 175.004 174.900 0.002 0.000 0.817 239 G CA 0.597 45.694 45.100 -0.005 0.000 1.235 239 G HN 0.728 nan 8.290 nan 0.000 0.358 240 T N 1.135 115.693 114.554 0.007 0.000 2.751 240 T HA 0.484 4.834 4.350 0.000 0.000 0.290 240 T C 0.495 175.201 174.700 0.010 0.000 0.919 240 T CA 0.191 62.297 62.100 0.010 0.000 1.136 240 T CB 0.026 68.902 68.868 0.014 0.000 0.875 240 T HN 0.906 nan 8.240 nan 0.000 0.532 241 R N 2.807 123.312 120.500 0.008 0.000 2.629 241 R HA 0.538 4.879 4.340 0.000 0.000 0.266 241 R C 0.155 176.459 176.300 0.007 0.000 1.051 241 R CA -0.660 55.444 56.100 0.007 0.000 0.895 241 R CB 1.033 31.337 30.300 0.006 0.000 1.246 241 R HN 0.605 nan 8.270 nan 0.000 0.459 242 G N 1.342 110.146 108.800 0.006 0.000 3.949 242 G HA2 0.111 4.071 3.960 0.000 0.000 0.295 242 G HA3 0.111 4.071 3.960 0.000 0.000 0.295 242 G C 0.034 174.937 174.900 0.005 0.000 1.286 242 G CA -0.141 44.963 45.100 0.006 0.000 1.171 242 G HN 0.653 nan 8.290 nan 0.000 0.586 243 E N 0.025 120.228 120.200 0.005 0.000 2.329 243 E HA 0.307 4.657 4.350 0.000 0.000 0.189 243 E C 1.817 178.420 176.600 0.004 0.000 0.997 243 E CA 0.854 57.257 56.400 0.004 0.000 1.062 243 E CB 0.349 30.051 29.700 0.003 0.000 1.260 243 E HN 0.144 nan 8.360 nan 0.000 0.490 244 G N -0.111 108.692 108.800 0.005 0.000 4.773 244 G HA2 0.191 4.151 3.960 0.000 0.000 0.269 244 G HA3 0.191 4.151 3.960 0.000 0.000 0.269 244 G C -0.020 174.885 174.900 0.008 0.000 0.992 244 G CA -0.214 44.891 45.100 0.007 0.000 0.775 244 G HN 0.122 nan 8.290 nan 0.000 0.471 245 E N -0.563 119.642 120.200 0.007 0.000 2.571 245 E HA 0.101 4.451 4.350 0.000 0.000 0.222 245 E C 1.461 178.065 176.600 0.007 0.000 0.904 245 E CA 0.058 56.463 56.400 0.007 0.000 1.157 245 E CB 1.012 30.715 29.700 0.005 0.000 1.158 245 E HN 0.193 nan 8.360 nan 0.000 0.540 246 S N -0.179 115.525 115.700 0.006 0.000 2.539 246 S HA 0.105 4.576 4.470 0.000 0.000 0.221 246 S C 1.100 175.704 174.600 0.006 0.000 0.987 246 S CA 0.120 58.324 58.200 0.006 0.000 0.929 246 S CB 0.517 63.721 63.200 0.006 0.000 0.832 246 S HN 0.093 nan 8.310 nan 0.000 0.492 247 E N -0.673 119.531 120.200 0.007 0.000 2.652 247 E HA 0.332 4.682 4.350 0.000 0.000 0.197 247 E C 1.405 178.011 176.600 0.009 0.000 0.936 247 E CA 0.722 57.126 56.400 0.006 0.000 1.638 247 E CB 0.115 29.819 29.700 0.005 0.000 1.884 247 E HN 0.308 nan 8.360 nan 0.000 1.005 248 A N 0.285 123.112 122.820 0.011 0.000 1.975 248 A HA 0.103 4.423 4.320 0.000 0.000 0.215 248 A C 1.867 179.463 177.584 0.019 0.000 1.170 248 A CA 1.113 53.160 52.037 0.016 0.000 0.656 248 A CB 0.083 19.094 19.000 0.018 0.000 0.821 248 A HN 0.047 nan 8.150 nan 0.000 0.449 249 S N -0.964 114.745 115.700 0.015 0.000 2.574 249 S HA 0.271 4.742 4.470 0.000 0.000 0.242 249 S C 0.965 175.571 174.600 0.010 0.000 0.982 249 S CA -0.365 57.844 58.200 0.015 0.000 0.977 249 S CB -0.030 63.178 63.200 0.013 0.000 0.814 249 S HN 0.536 nan 8.310 nan 0.000 0.464 250 R N -0.039 120.466 120.500 0.008 0.000 2.541 250 R HA 0.295 4.636 4.340 0.000 0.000 0.332 250 R C 1.254 177.555 176.300 0.002 0.000 0.951 250 R CA -0.172 55.930 56.100 0.004 0.000 1.136 250 R CB 0.444 30.746 30.300 0.003 0.000 1.449 250 R HN 0.038 nan 8.270 nan 0.000 0.531 251 R N 1.090 121.593 120.500 0.005 0.000 2.466 251 R HA 0.290 4.630 4.340 0.000 0.000 0.279 251 R C 0.888 177.192 176.300 0.005 0.000 0.976 251 R CA 0.183 56.284 56.100 0.002 0.000 1.081 251 R CB 0.304 30.607 30.300 0.004 0.000 1.215 251 R HN 0.135 nan 8.270 nan 0.000 0.546 252 I N -1.206 119.370 120.570 0.010 0.000 3.971 252 I HA 0.003 4.173 4.170 0.000 0.000 0.303 252 I C 1.698 177.821 176.117 0.010 0.000 1.233 252 I CA -0.157 61.152 61.300 0.015 0.000 1.346 252 I CB 0.029 38.046 38.000 0.028 0.000 1.273 252 I HN -0.068 nan 8.210 nan 0.000 0.448 253 K N 1.423 121.828 120.400 0.008 0.000 2.020 253 K HA -0.202 4.118 4.320 0.000 0.000 0.212 253 K C 2.193 178.787 176.600 -0.009 0.000 1.050 253 K CA 2.482 58.772 56.287 0.005 0.000 0.929 253 K CB -0.594 31.908 32.500 0.003 0.000 0.714 253 K HN 0.482 nan 8.250 nan 0.000 0.443 254 T N -0.473 114.071 114.554 -0.016 0.000 2.777 254 T HA -0.162 4.188 4.350 0.000 0.000 0.266 254 T C 1.914 176.583 174.700 -0.051 0.000 1.040 254 T CA 1.369 63.450 62.100 -0.031 0.000 1.141 254 T CB -0.246 68.606 68.868 -0.027 0.000 0.868 254 T HN 0.147 nan 8.240 nan 0.000 0.444 255 E N 1.106 121.279 120.200 -0.045 0.000 2.160 255 E HA -0.074 4.276 4.350 0.000 0.000 0.195 255 E C 1.890 178.423 176.600 -0.111 0.000 0.991 255 E CA 0.607 56.965 56.400 -0.069 0.000 0.810 255 E CB -0.633 29.042 29.700 -0.041 0.000 0.742 255 E HN 0.485 nan 8.360 nan 0.000 0.466 256 L N -0.251 120.933 121.223 -0.065 0.000 2.072 256 L HA -0.025 4.315 4.340 0.000 0.000 0.205 256 L C 1.961 178.737 176.870 -0.158 0.000 1.079 256 L CA 1.504 56.308 54.840 -0.060 0.000 0.752 256 L CB -0.433 41.657 42.059 0.051 0.000 0.906 256 L HN 0.231 nan 8.230 nan 0.000 0.436 257 L N -1.716 119.435 121.223 -0.120 0.000 2.046 257 L HA -0.171 4.170 4.340 0.000 0.000 0.208 257 L C 2.451 179.210 176.870 -0.186 0.000 1.077 257 L CA 0.931 55.688 54.840 -0.137 0.000 0.747 257 L CB -0.933 41.073 42.059 -0.089 0.000 0.896 257 L HN 0.057 nan 8.230 nan 0.000 0.432 258 V N -0.524 119.282 119.914 -0.180 0.000 2.392 258 V HA -0.276 3.845 4.120 0.000 0.000 0.249 258 V C 2.471 178.389 176.094 -0.294 0.000 1.059 258 V CA 1.585 63.770 62.300 -0.190 0.000 1.051 258 V CB -0.485 31.249 31.823 -0.148 0.000 0.658 258 V HN 0.513 nan 8.190 nan 0.000 0.455 259 Q N -1.266 118.248 119.800 -0.476 0.000 2.432 259 Q HA 0.146 4.486 4.340 0.000 0.000 0.205 259 Q C 1.685 177.151 176.000 -0.890 0.000 0.945 259 Q CA 0.699 55.993 55.803 -0.849 0.000 0.924 259 Q CB 0.057 27.891 28.738 -1.508 0.000 1.016 259 Q HN 0.585 nan 8.270 nan 0.000 0.503 260 M N 0.098 119.373 119.600 -0.542 0.000 2.493 260 M HA 0.104 4.585 4.480 0.000 0.000 0.244 260 M C 0.414 176.602 176.300 -0.188 0.000 1.182 260 M CA 0.137 55.259 55.300 -0.298 0.000 0.981 260 M CB 0.387 32.859 32.600 -0.212 0.000 1.551 260 M HN 0.005 nan 8.290 nan 0.000 0.476 261 N N -0.656 117.930 118.700 -0.190 0.000 2.143 261 N HA 0.170 4.910 4.740 0.000 0.000 0.222 261 N C 1.325 176.773 175.510 -0.104 0.000 1.264 261 N CA 0.194 53.169 53.050 -0.124 0.000 0.897 261 N CB 1.115 39.537 38.487 -0.109 0.000 1.092 261 N HN 0.354 nan 8.380 nan 0.000 0.516 262 G N -0.106 108.619 108.800 -0.125 0.000 2.887 262 G HA2 0.091 4.052 3.960 0.000 0.000 0.211 262 G HA3 0.091 4.052 3.960 0.000 0.000 0.211 262 G C 1.246 176.115 174.900 -0.052 0.000 1.152 262 G CA 0.237 45.285 45.100 -0.086 0.000 0.769 262 G HN 0.073 nan 8.290 nan 0.000 0.541 263 V N 0.585 120.467 119.914 -0.052 0.000 3.431 263 V HA 0.174 4.294 4.120 0.000 0.000 0.253 263 V C 2.726 178.805 176.094 -0.024 0.000 1.184 263 V CA 1.146 63.446 62.300 -0.001 0.000 1.104 263 V CB 0.510 32.389 31.823 0.092 0.000 0.799 263 V HN 0.334 nan 8.190 nan 0.000 0.462 264 G N 1.263 110.031 108.800 -0.055 0.000 2.559 264 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 264 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 264 G C 0.982 175.859 174.900 -0.038 0.000 1.126 264 G CA 1.316 46.383 45.100 -0.055 0.000 0.778 264 G HN 0.724 nan 8.290 nan 0.000 0.543 265 N N -1.639 117.041 118.700 -0.034 0.000 2.223 265 N HA -0.018 4.722 4.740 0.000 0.000 0.309 265 N C 0.903 176.403 175.510 -0.016 0.000 0.844 265 N CA 0.800 53.838 53.050 -0.021 0.000 0.672 265 N CB -0.242 38.233 38.487 -0.020 0.000 2.157 265 N HN 0.075 nan 8.380 nan 0.000 0.984 266 D N 0.290 120.676 120.400 -0.023 0.000 2.154 266 D HA 0.197 4.838 4.640 0.000 0.000 0.211 266 D C 0.771 177.064 176.300 -0.012 0.000 0.977 266 D CA 1.565 55.554 54.000 -0.019 0.000 0.869 266 D CB 0.115 40.898 40.800 -0.028 0.000 1.022 266 D HN 0.226 nan 8.370 nan 0.000 0.461 267 S N -0.671 115.022 115.700 -0.011 0.000 2.559 267 S HA 0.069 4.540 4.470 0.000 0.000 0.226 267 S C -0.532 174.068 174.600 0.001 0.000 1.000 267 S CA -0.338 57.859 58.200 -0.005 0.000 0.948 267 S CB 0.341 63.537 63.200 -0.008 0.000 0.870 267 S HN 0.290 nan 8.310 nan 0.000 0.497 268 Q N 1.678 121.479 119.800 0.002 0.000 2.457 268 Q HA 0.203 4.543 4.340 0.000 0.000 0.285 268 Q C 0.734 176.735 176.000 0.001 0.000 1.275 268 Q CA 0.277 56.083 55.803 0.005 0.000 0.992 268 Q CB -1.221 27.517 28.738 -0.000 0.000 1.334 268 Q HN 0.231 nan 8.270 nan 0.000 0.460 269 G N 1.626 110.430 108.800 0.006 0.000 3.707 269 G HA2 0.401 4.362 3.960 0.000 0.000 0.286 269 G HA3 0.401 4.362 3.960 0.000 0.000 0.286 269 G C -0.523 174.386 174.900 0.014 0.000 1.112 269 G CA 0.240 45.343 45.100 0.006 0.000 0.861 269 G HN 0.654 nan 8.290 nan 0.000 0.534 270 V N -1.793 118.131 119.914 0.016 0.000 2.914 270 V HA 0.913 5.034 4.120 0.000 0.000 0.314 270 V C -1.077 175.033 176.094 0.026 0.000 1.084 270 V CA -1.262 61.053 62.300 0.024 0.000 0.963 270 V CB 2.301 34.135 31.823 0.018 0.000 1.025 270 V HN 0.129 nan 8.190 nan 0.000 0.432 271 L N 3.499 124.743 121.223 0.034 0.000 2.376 271 L HA 0.918 5.258 4.340 0.000 0.000 0.258 271 L C -1.560 175.349 176.870 0.064 0.000 1.013 271 L CA -0.654 54.214 54.840 0.045 0.000 0.822 271 L CB 2.456 44.546 42.059 0.052 0.000 1.388 271 L HN 0.675 nan 8.230 nan 0.000 0.413 272 V N 3.966 123.934 119.914 0.091 0.000 2.483 272 V HA 0.422 4.542 4.120 0.000 0.000 0.297 272 V C -0.389 175.885 176.094 0.299 0.000 1.027 272 V CA -0.445 61.937 62.300 0.136 0.000 0.855 272 V CB 1.569 33.436 31.823 0.074 0.000 0.995 272 V HN 0.535 nan 8.190 nan 0.000 0.424 273 L N 4.576 125.974 121.223 0.293 0.000 2.264 273 L HA 0.745 5.085 4.340 0.000 0.000 0.289 273 L C 0.762 177.697 176.870 0.107 0.000 1.044 273 L CA -0.274 54.753 54.840 0.312 0.000 0.807 273 L CB 1.292 43.625 42.059 0.456 0.000 1.192 273 L HN 0.741 nan 8.230 nan 0.000 0.425 274 G N 2.246 110.984 108.800 -0.104 0.000 2.368 274 G HA2 0.657 4.617 3.960 0.000 0.000 0.320 274 G HA3 0.657 4.617 3.960 0.000 0.000 0.320 274 G C -0.665 173.972 174.900 -0.437 0.000 1.158 274 G CA -0.357 44.431 45.100 -0.521 0.000 0.912 274 G HN 0.715 nan 8.290 nan 0.000 0.456 275 A N 2.054 124.611 122.820 -0.439 0.000 2.317 275 A HA 0.884 5.204 4.320 0.000 0.000 0.327 275 A C 0.077 177.536 177.584 -0.209 0.000 1.178 275 A CA -0.548 51.365 52.037 -0.207 0.000 0.817 275 A CB 1.830 20.805 19.000 -0.041 0.000 1.189 275 A HN 1.023 nan 8.150 nan 0.000 0.489 276 T N 0.426 114.894 114.554 -0.144 0.000 2.894 276 T HA 0.432 4.783 4.350 0.000 0.000 0.309 276 T C -0.147 174.466 174.700 -0.145 0.000 1.208 276 T CA -0.660 61.325 62.100 -0.191 0.000 1.016 276 T CB 1.105 69.782 68.868 -0.318 0.000 1.192 276 T HN 0.494 nan 8.240 nan 0.000 0.491 277 N N 1.847 120.431 118.700 -0.194 0.000 2.348 277 N HA 0.214 4.955 4.740 0.000 0.000 0.183 277 N C 0.034 175.272 175.510 -0.454 0.000 1.094 277 N CA 0.339 53.283 53.050 -0.176 0.000 0.885 277 N CB 0.368 38.809 38.487 -0.078 0.000 1.065 277 N HN 0.526 nan 8.380 nan 0.000 0.472 278 I N 2.072 122.256 120.570 -0.643 0.000 2.802 278 I HA 0.233 4.403 4.170 0.000 0.000 0.307 278 I C -1.752 173.566 176.117 -1.332 0.000 1.232 278 I CA -1.495 59.089 61.300 -1.194 0.000 1.060 278 I CB 1.409 39.033 38.000 -0.628 0.000 1.866 278 I HN -0.137 nan 8.210 nan 0.000 0.568 279 P HA -0.102 nan 4.420 nan 0.000 0.224 279 P C 1.432 178.046 177.300 -1.143 0.000 1.157 279 P CA 1.038 63.359 63.100 -1.298 0.000 0.799 279 P CB -0.017 30.661 31.700 -1.703 0.000 0.809 280 W N 1.327 122.342 121.300 -0.476 0.000 2.335 280 W HA -0.058 4.602 4.660 0.000 0.000 0.311 280 W C 1.666 178.144 176.519 -0.069 0.000 1.213 280 W CA 0.828 58.126 57.345 -0.079 0.000 1.274 280 W CB -2.003 27.488 29.460 0.051 0.000 1.148 280 W HN -0.048 nan 8.180 nan 0.000 0.498 281 Q N 1.094 120.692 119.800 -0.338 0.000 2.642 281 Q HA 0.214 4.554 4.340 0.000 0.000 0.319 281 Q C -1.044 174.826 176.000 -0.217 0.000 1.030 281 Q CA -0.380 55.348 55.803 -0.124 0.000 0.943 281 Q CB -0.393 28.313 28.738 -0.054 0.000 1.323 281 Q HN 0.224 nan 8.270 nan 0.000 0.419 282 L N 1.018 122.103 121.223 -0.230 0.000 2.346 282 L HA 0.376 4.716 4.340 0.000 0.000 0.276 282 L C -0.855 175.947 176.870 -0.114 0.000 1.006 282 L CA -0.672 54.043 54.840 -0.208 0.000 0.817 282 L CB 1.690 43.560 42.059 -0.315 0.000 1.272 282 L HN 0.128 nan 8.230 nan 0.000 0.421 283 D N 1.908 122.265 120.400 -0.073 0.000 2.487 283 D HA -0.040 4.600 4.640 0.000 0.000 0.243 283 D C 1.230 177.514 176.300 -0.027 0.000 1.154 283 D CA 1.016 54.998 54.000 -0.031 0.000 0.876 283 D CB 1.178 41.968 40.800 -0.016 0.000 1.161 283 D HN 0.670 nan 8.370 nan 0.000 0.478 284 S N 3.739 119.432 115.700 -0.011 0.000 2.374 284 S HA -0.286 4.184 4.470 0.000 0.000 0.227 284 S C 2.071 176.673 174.600 0.004 0.000 1.037 284 S CA 1.266 59.462 58.200 -0.007 0.000 1.024 284 S CB -0.684 62.534 63.200 0.031 0.000 0.861 284 S HN 0.603 nan 8.310 nan 0.000 0.456 285 A N 1.997 124.823 122.820 0.011 0.000 1.892 285 A HA -0.003 4.317 4.320 0.000 0.000 0.218 285 A C 2.313 179.911 177.584 0.023 0.000 1.188 285 A CA 1.767 53.811 52.037 0.012 0.000 0.631 285 A CB -0.874 18.130 19.000 0.006 0.000 0.822 285 A HN 0.630 nan 8.150 nan 0.000 0.447 286 I N -1.357 119.239 120.570 0.043 0.000 2.286 286 I HA -0.187 3.983 4.170 0.000 0.000 0.245 286 I C 2.647 178.889 176.117 0.208 0.000 1.104 286 I CA 1.399 62.769 61.300 0.117 0.000 1.397 286 I CB -0.343 37.738 38.000 0.134 0.000 1.072 286 I HN 0.393 nan 8.210 nan 0.000 0.417 287 R N 1.364 121.921 120.500 0.094 0.000 2.119 287 R HA -0.241 4.100 4.340 0.000 0.000 0.246 287 R C 2.398 178.753 176.300 0.092 0.000 1.146 287 R CA 1.789 57.923 56.100 0.056 0.000 0.962 287 R CB -0.174 30.061 30.300 -0.108 0.000 0.863 287 R HN 0.229 nan 8.270 nan 0.000 0.442 288 R N -0.222 120.310 120.500 0.052 0.000 2.070 288 R HA -0.117 4.223 4.340 0.000 0.000 0.232 288 R C 2.455 178.777 176.300 0.036 0.000 1.138 288 R CA 1.957 58.082 56.100 0.042 0.000 0.936 288 R CB -0.306 30.009 30.300 0.025 0.000 0.839 288 R HN 0.162 nan 8.270 nan 0.000 0.429 289 R N -0.166 120.333 120.500 -0.002 0.000 2.357 289 R HA -0.030 4.310 4.340 0.000 0.000 0.202 289 R C -0.469 175.715 176.300 -0.192 0.000 1.047 289 R CA 0.446 56.482 56.100 -0.106 0.000 1.034 289 R CB 0.099 30.296 30.300 -0.173 0.000 0.875 289 R HN -0.003 nan 8.270 nan 0.000 0.473 290 F N 1.098 121.049 119.950 0.002 0.000 2.384 290 F HA 0.157 4.684 4.527 0.001 0.000 0.359 290 F C 1.241 177.055 175.800 0.024 0.000 1.143 290 F CA -0.664 57.345 58.000 0.015 0.000 1.216 290 F CB 0.766 39.771 39.000 0.008 0.000 1.512 290 F HN 0.087 nan 8.300 nan 0.000 0.573 291 E N 2.338 122.627 120.200 0.148 0.000 1.987 291 E HA -0.162 4.188 4.350 0.000 0.000 0.214 291 E C 0.824 177.506 176.600 0.137 0.000 1.012 291 E CA 0.997 57.465 56.400 0.113 0.000 0.881 291 E CB 0.242 29.988 29.700 0.076 0.000 0.806 291 E HN 0.234 nan 8.360 nan 0.000 0.516 292 R N 0.818 121.408 120.500 0.149 0.000 2.694 292 R HA 0.236 4.576 4.340 0.000 0.000 0.268 292 R C -0.265 176.150 176.300 0.191 0.000 1.061 292 R CA 0.411 56.604 56.100 0.155 0.000 1.133 292 R CB 0.386 30.774 30.300 0.147 0.000 1.020 292 R HN 0.291 nan 8.270 nan 0.000 0.475 293 R N 1.505 122.122 120.500 0.196 0.000 2.510 293 R HA 0.480 4.820 4.340 0.000 0.000 0.287 293 R C -0.684 175.853 176.300 0.395 0.000 1.084 293 R CA -0.309 55.945 56.100 0.257 0.000 0.934 293 R CB 1.554 31.937 30.300 0.139 0.000 1.201 293 R HN 0.466 nan 8.270 nan 0.000 0.431 294 I N 2.844 123.686 120.570 0.453 0.000 2.436 294 I HA 0.266 4.437 4.170 0.000 0.000 0.289 294 I C -0.962 175.292 176.117 0.228 0.000 1.010 294 I CA -1.154 60.351 61.300 0.341 0.000 1.098 294 I CB 1.501 39.617 38.000 0.193 0.000 1.266 294 I HN 0.525 nan 8.210 nan 0.000 0.434 295 Y N 7.926 128.165 120.300 -0.102 0.000 2.350 295 Y HA 0.434 4.984 4.550 0.000 0.000 0.340 295 Y C -0.529 175.210 175.900 -0.268 0.000 1.006 295 Y CA -1.125 56.642 58.100 -0.556 0.000 1.166 295 Y CB 0.636 38.876 38.460 -0.368 0.000 1.168 295 Y HN 0.272 nan 8.280 nan 0.000 0.502 296 I N 10.159 130.452 120.570 -0.461 0.000 2.361 296 I HA 0.261 4.431 4.170 0.000 0.000 0.282 296 I C -2.349 173.443 176.117 -0.541 0.000 1.075 296 I CA -2.530 58.526 61.300 -0.406 0.000 1.205 296 I CB 0.270 38.180 38.000 -0.149 0.000 1.406 296 I HN 0.476 nan 8.210 nan 0.000 0.481 297 P HA 0.292 nan 4.420 nan 0.000 0.289 297 P C -0.121 177.062 177.300 -0.196 0.000 1.299 297 P CA -0.604 62.148 63.100 -0.579 0.000 0.766 297 P CB 1.294 32.631 31.700 -0.604 0.000 1.226 298 L N 0.364 121.546 121.223 -0.068 0.000 2.417 298 L HA 0.277 4.617 4.340 0.000 0.000 0.268 298 L C -1.831 175.035 176.870 -0.008 0.000 1.158 298 L CA -1.888 52.949 54.840 -0.006 0.000 0.819 298 L CB -0.433 41.654 42.059 0.046 0.000 1.112 298 L HN 0.248 nan 8.230 nan 0.000 0.458 299 P HA 0.018 nan 4.420 nan 0.000 0.264 299 P C -1.091 176.228 177.300 0.032 0.000 1.193 299 P CA -0.369 62.741 63.100 0.016 0.000 0.763 299 P CB 0.234 31.953 31.700 0.032 0.000 0.810 300 D N 2.651 123.063 120.400 0.019 0.000 2.356 300 D HA -0.029 4.611 4.640 0.000 0.000 0.258 300 D C 1.195 177.520 176.300 0.040 0.000 1.279 300 D CA -0.399 53.617 54.000 0.027 0.000 1.016 300 D CB -0.130 40.678 40.800 0.013 0.000 1.107 300 D HN 0.116 nan 8.370 nan 0.000 0.544 301 L N 0.374 121.619 121.223 0.036 0.000 1.961 301 L HA -0.077 4.263 4.340 0.000 0.000 0.210 301 L C 2.351 179.245 176.870 0.040 0.000 1.072 301 L CA 2.790 57.653 54.840 0.039 0.000 0.749 301 L CB -1.360 40.714 42.059 0.025 0.000 0.889 301 L HN 0.578 nan 8.230 nan 0.000 0.432 302 A N -0.299 122.536 122.820 0.025 0.000 1.894 302 A HA -0.351 3.969 4.320 0.000 0.000 0.220 302 A C 2.441 180.042 177.584 0.029 0.000 1.237 302 A CA 3.191 55.240 52.037 0.020 0.000 0.660 302 A CB -1.606 17.399 19.000 0.009 0.000 0.835 302 A HN 0.708 nan 8.150 nan 0.000 0.461 303 A N -0.938 121.899 122.820 0.028 0.000 1.841 303 A HA -0.189 4.132 4.320 0.000 0.000 0.216 303 A C 2.213 179.828 177.584 0.051 0.000 1.199 303 A CA 1.818 53.872 52.037 0.028 0.000 0.621 303 A CB -0.654 18.356 19.000 0.017 0.000 0.835 303 A HN 0.564 nan 8.150 nan 0.000 0.445 304 R N -0.912 119.635 120.500 0.078 0.000 2.136 304 R HA -0.175 4.165 4.340 0.000 0.000 0.242 304 R C 2.367 178.815 176.300 0.247 0.000 1.131 304 R CA 2.311 58.496 56.100 0.142 0.000 0.937 304 R CB -1.199 29.208 30.300 0.180 0.000 0.863 304 R HN 0.648 nan 8.270 nan 0.000 0.435 305 T N 0.046 114.722 114.554 0.203 0.000 2.624 305 T HA -0.213 4.137 4.350 0.000 0.000 0.268 305 T C 1.909 176.691 174.700 0.137 0.000 1.041 305 T CA 2.156 64.375 62.100 0.199 0.000 1.159 305 T CB -0.611 68.307 68.868 0.083 0.000 0.863 305 T HN 0.374 nan 8.240 nan 0.000 0.434 306 T N 2.506 117.090 114.554 0.049 0.000 2.674 306 T HA -0.050 4.300 4.350 0.000 0.000 0.265 306 T C 2.117 176.808 174.700 -0.016 0.000 1.039 306 T CA 1.448 63.536 62.100 -0.020 0.000 1.150 306 T CB -0.489 68.371 68.868 -0.014 0.000 0.864 306 T HN 0.362 nan 8.240 nan 0.000 0.427 307 M N 0.164 119.767 119.600 0.005 0.000 2.088 307 M HA -0.133 4.347 4.480 0.000 0.000 0.256 307 M C 2.098 178.376 176.300 -0.037 0.000 1.071 307 M CA 1.934 57.203 55.300 -0.051 0.000 1.097 307 M CB -0.945 31.594 32.600 -0.101 0.000 1.315 307 M HN 0.146 nan 8.290 nan 0.000 0.406 308 F N 0.845 120.815 119.950 0.033 0.000 2.085 308 F HA -0.288 4.239 4.527 0.000 0.000 0.299 308 F C 2.462 178.323 175.800 0.102 0.000 1.096 308 F CA 2.039 60.120 58.000 0.135 0.000 1.227 308 F CB -0.553 38.595 39.000 0.247 0.000 0.983 308 F HN 0.252 nan 8.300 nan 0.000 0.482 309 E N 0.034 120.201 120.200 -0.055 0.000 2.028 309 E HA -0.181 4.169 4.350 0.000 0.000 0.191 309 E C 2.351 178.885 176.600 -0.111 0.000 0.988 309 E CA 1.374 57.543 56.400 -0.385 0.000 0.799 309 E CB -0.351 28.954 29.700 -0.657 0.000 0.755 309 E HN 0.368 nan 8.360 nan 0.000 0.447 310 I N 2.051 122.571 120.570 -0.082 0.000 2.145 310 I HA -0.361 3.809 4.170 0.000 0.000 0.244 310 I C 2.106 178.212 176.117 -0.018 0.000 1.075 310 I CA 1.080 62.351 61.300 -0.048 0.000 1.332 310 I CB -0.365 37.604 38.000 -0.052 0.000 1.033 310 I HN 0.158 nan 8.210 nan 0.000 0.410 311 N N 0.114 118.815 118.700 0.001 0.000 2.223 311 N HA -0.114 4.626 4.740 0.000 0.000 0.185 311 N C 1.804 177.368 175.510 0.089 0.000 1.016 311 N CA 1.324 54.390 53.050 0.026 0.000 0.863 311 N CB -0.006 38.488 38.487 0.012 0.000 0.983 311 N HN 0.237 nan 8.380 nan 0.000 0.429 312 V N 0.404 120.412 119.914 0.157 0.000 2.278 312 V HA 0.057 4.177 4.120 0.000 0.000 0.238 312 V C 2.017 178.183 176.094 0.121 0.000 1.039 312 V CA 1.484 63.907 62.300 0.205 0.000 1.017 312 V CB -1.202 30.839 31.823 0.363 0.000 0.657 312 V HN 0.427 nan 8.190 nan 0.000 0.462 313 G N 0.763 109.613 108.800 0.085 0.000 2.702 313 G HA2 -0.469 3.491 3.960 0.000 0.000 0.342 313 G HA3 -0.469 3.491 3.960 0.000 0.000 0.342 313 G C 0.761 175.697 174.900 0.060 0.000 1.258 313 G CA 0.997 46.124 45.100 0.045 0.000 0.990 313 G HN 0.412 nan 8.290 nan 0.000 0.548 314 D N 1.412 121.836 120.400 0.041 0.000 2.172 314 D HA -0.051 4.589 4.640 0.000 0.000 0.196 314 D C 1.804 178.134 176.300 0.050 0.000 0.999 314 D CA 1.589 55.612 54.000 0.037 0.000 0.856 314 D CB -1.032 39.783 40.800 0.025 0.000 0.934 314 D HN 0.632 nan 8.370 nan 0.000 0.453 315 T N 3.405 117.997 114.554 0.064 0.000 2.849 315 T HA 0.086 4.436 4.350 0.000 0.000 0.289 315 T C -2.202 172.545 174.700 0.078 0.000 1.010 315 T CA -0.898 61.245 62.100 0.070 0.000 1.161 315 T CB 0.572 69.495 68.868 0.091 0.000 0.989 315 T HN 0.086 nan 8.240 nan 0.000 0.523 316 P HA 0.273 nan 4.420 nan 0.000 0.267 316 P C 0.052 177.393 177.300 0.069 0.000 1.205 316 P CA -0.397 62.736 63.100 0.055 0.000 0.765 316 P CB 0.277 31.999 31.700 0.038 0.000 0.828 317 C N 0.984 120.325 119.300 0.069 0.000 3.133 317 C HA 0.647 5.108 4.460 0.000 0.000 0.370 317 C C -0.974 174.042 174.990 0.044 0.000 2.940 317 C CA -0.584 58.478 59.018 0.072 0.000 1.183 317 C CB 0.625 28.436 27.740 0.119 0.000 3.321 317 C HN 0.289 nan 8.230 nan 0.000 0.419 318 V N 1.935 121.865 119.914 0.027 0.000 2.538 318 V HA 0.555 4.675 4.120 0.000 0.000 0.265 318 V C -0.950 175.107 176.094 -0.060 0.000 0.977 318 V CA 0.062 62.359 62.300 -0.005 0.000 0.852 318 V CB 0.731 32.552 31.823 -0.004 0.000 1.058 318 V HN 0.706 nan 8.190 nan 0.000 0.462 319 L N 4.125 125.306 121.223 -0.070 0.000 2.568 319 L HA 0.409 4.749 4.340 0.000 0.000 0.262 319 L C 0.590 177.414 176.870 -0.077 0.000 0.980 319 L CA -0.318 54.407 54.840 -0.192 0.000 0.882 319 L CB 2.543 44.328 42.059 -0.458 0.000 1.198 319 L HN 0.723 nan 8.230 nan 0.000 0.425 320 T N -1.749 112.756 114.554 -0.082 0.000 2.855 320 T HA 0.124 4.474 4.350 0.000 0.000 0.314 320 T C 1.173 175.901 174.700 0.047 0.000 1.077 320 T CA -0.336 61.755 62.100 -0.015 0.000 1.095 320 T CB 1.278 70.122 68.868 -0.040 0.000 0.987 320 T HN 0.537 nan 8.240 nan 0.000 0.546 321 K N 0.512 120.955 120.400 0.071 0.000 2.089 321 K HA -0.219 4.101 4.320 0.000 0.000 0.210 321 K C 2.267 178.901 176.600 0.058 0.000 1.048 321 K CA 1.981 58.323 56.287 0.091 0.000 0.926 321 K CB -0.226 32.295 32.500 0.035 0.000 0.714 321 K HN 0.781 nan 8.250 nan 0.000 0.448 322 E N 1.478 121.678 120.200 0.000 0.000 2.077 322 E HA -0.192 4.159 4.350 0.000 0.000 0.193 322 E C 1.517 178.067 176.600 -0.082 0.000 0.989 322 E CA 1.609 57.989 56.400 -0.034 0.000 0.800 322 E CB -0.124 29.553 29.700 -0.039 0.000 0.746 322 E HN 0.173 nan 8.360 nan 0.000 0.452 323 D N -0.740 119.579 120.400 -0.134 0.000 2.123 323 D HA -0.191 4.450 4.640 0.000 0.000 0.196 323 D C 1.842 177.930 176.300 -0.353 0.000 0.992 323 D CA 1.148 54.990 54.000 -0.262 0.000 0.833 323 D CB -0.355 40.239 40.800 -0.344 0.000 0.954 323 D HN 0.351 nan 8.370 nan 0.000 0.455 324 Y N 0.916 121.077 120.300 -0.231 0.000 2.145 324 Y HA -0.155 4.395 4.550 0.001 0.000 0.286 324 Y C 2.726 178.485 175.900 -0.236 0.000 1.145 324 Y CA 1.212 59.155 58.100 -0.260 0.000 1.148 324 Y CB -0.057 38.310 38.460 -0.156 0.000 0.981 324 Y HN -0.148 nan 8.280 nan 0.000 0.507 325 R N -0.087 120.415 120.500 0.004 0.000 2.105 325 R HA -0.167 4.173 4.340 0.000 0.000 0.239 325 R C 1.840 178.080 176.300 -0.101 0.000 1.135 325 R CA 2.026 58.108 56.100 -0.031 0.000 0.967 325 R CB -0.394 29.894 30.300 -0.020 0.000 0.861 325 R HN 0.279 nan 8.270 nan 0.000 0.442 326 T N 1.421 115.886 114.554 -0.149 0.000 2.746 326 T HA -0.100 4.250 4.350 0.000 0.000 0.267 326 T C 1.838 176.387 174.700 -0.253 0.000 1.039 326 T CA 1.281 63.278 62.100 -0.173 0.000 1.142 326 T CB -0.140 68.626 68.868 -0.168 0.000 0.866 326 T HN 0.195 nan 8.240 nan 0.000 0.444 327 L N 0.830 121.799 121.223 -0.423 0.000 2.141 327 L HA 0.026 4.366 4.340 0.000 0.000 0.209 327 L C 3.009 179.519 176.870 -0.601 0.000 1.094 327 L CA 1.210 55.635 54.840 -0.691 0.000 0.763 327 L CB -1.092 40.185 42.059 -1.304 0.000 0.908 327 L HN 0.368 nan 8.230 nan 0.000 0.437 328 G N -0.056 108.536 108.800 -0.347 0.000 2.453 328 G HA2 -0.252 3.709 3.960 0.000 0.000 0.215 328 G HA3 -0.252 3.709 3.960 0.000 0.000 0.215 328 G C 1.769 176.650 174.900 -0.032 0.000 1.201 328 G CA 0.741 45.814 45.100 -0.045 0.000 0.784 328 G HN 0.439 nan 8.290 nan 0.000 0.545 329 A N -0.025 122.758 122.820 -0.062 0.000 2.084 329 A HA 0.000 4.320 4.320 0.000 0.000 0.221 329 A C 2.200 179.756 177.584 -0.047 0.000 1.161 329 A CA 1.769 53.782 52.037 -0.041 0.000 0.653 329 A CB -0.261 18.710 19.000 -0.049 0.000 0.802 329 A HN 0.325 nan 8.150 nan 0.000 0.457 330 M N -0.140 119.406 119.600 -0.091 0.000 2.561 330 M HA 0.031 4.511 4.480 0.000 0.000 0.238 330 M C 0.976 177.226 176.300 -0.084 0.000 1.131 330 M CA 1.343 56.592 55.300 -0.085 0.000 1.046 330 M CB -0.701 31.825 32.600 -0.124 0.000 1.532 330 M HN 0.543 nan 8.290 nan 0.000 0.497 331 T N -3.426 111.084 114.554 -0.074 0.000 3.339 331 T HA 0.243 4.593 4.350 0.000 0.000 0.292 331 T C 0.211 174.954 174.700 0.072 0.000 1.012 331 T CA -0.451 61.553 62.100 -0.160 0.000 0.937 331 T CB 0.194 68.914 68.868 -0.246 0.000 1.164 331 T HN 0.287 nan 8.240 nan 0.000 0.509 332 E N 1.104 121.371 120.200 0.112 0.000 2.406 332 E HA 0.384 4.734 4.350 0.000 0.000 0.258 332 E C 1.251 177.975 176.600 0.207 0.000 1.043 332 E CA 1.017 57.502 56.400 0.142 0.000 0.929 332 E CB -0.455 29.300 29.700 0.092 0.000 0.969 332 E HN 0.619 nan 8.360 nan 0.000 0.462 333 G N 3.728 112.652 108.800 0.207 0.000 2.231 333 G HA2 -0.252 3.708 3.960 0.000 0.000 0.206 333 G HA3 -0.252 3.708 3.960 0.000 0.000 0.206 333 G C -0.490 174.515 174.900 0.175 0.000 0.996 333 G CA -0.253 44.946 45.100 0.164 0.000 0.645 333 G HN 0.517 nan 8.290 nan 0.000 0.498 334 Y N 2.681 123.011 120.300 0.050 0.000 2.411 334 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 334 Y C 1.407 177.318 175.900 0.020 0.000 1.186 334 Y CA 0.083 58.206 58.100 0.038 0.000 1.381 334 Y CB 1.046 39.536 38.460 0.052 0.000 1.273 334 Y HN 0.380 nan 8.280 nan 0.000 0.546 335 S N 0.664 116.426 115.700 0.105 0.000 2.632 335 S HA 0.334 4.804 4.470 0.000 0.000 0.271 335 S C 1.451 176.078 174.600 0.046 0.000 1.260 335 S CA -0.421 57.812 58.200 0.056 0.000 1.010 335 S CB 1.326 64.536 63.200 0.017 0.000 0.965 335 S HN 0.936 nan 8.310 nan 0.000 0.534 336 G N 1.154 109.957 108.800 0.006 0.000 2.545 336 G HA2 -0.304 3.657 3.960 0.000 0.000 0.222 336 G HA3 -0.304 3.657 3.960 0.000 0.000 0.222 336 G C 1.608 176.475 174.900 -0.056 0.000 1.126 336 G CA 1.244 46.321 45.100 -0.039 0.000 0.754 336 G HN 0.875 nan 8.290 nan 0.000 0.583 337 S N 0.152 115.831 115.700 -0.034 0.000 2.368 337 S HA -0.111 4.359 4.470 0.000 0.000 0.224 337 S C 2.036 176.624 174.600 -0.020 0.000 1.029 337 S CA 1.711 59.889 58.200 -0.037 0.000 0.988 337 S CB -0.350 62.834 63.200 -0.025 0.000 0.838 337 S HN 0.380 nan 8.310 nan 0.000 0.462 338 D N 1.501 121.909 120.400 0.013 0.000 2.092 338 D HA -0.079 4.561 4.640 0.000 0.000 0.193 338 D C 1.926 178.294 176.300 0.113 0.000 0.994 338 D CA 1.542 55.585 54.000 0.071 0.000 0.828 338 D CB -0.541 40.318 40.800 0.099 0.000 0.963 338 D HN 0.507 nan 8.370 nan 0.000 0.450 339 I N 1.561 122.156 120.570 0.042 0.000 2.248 339 I HA -0.305 3.866 4.170 0.000 0.000 0.248 339 I C 2.572 178.575 176.117 -0.190 0.000 1.107 339 I CA 1.141 62.312 61.300 -0.215 0.000 1.373 339 I CB -0.392 37.329 38.000 -0.466 0.000 1.055 339 I HN -0.088 nan 8.210 nan 0.000 0.418 340 A N 0.857 123.607 122.820 -0.118 0.000 1.869 340 A HA -0.218 4.102 4.320 0.000 0.000 0.218 340 A C 2.484 180.043 177.584 -0.043 0.000 1.203 340 A CA 2.572 54.559 52.037 -0.083 0.000 0.638 340 A CB -1.232 17.724 19.000 -0.073 0.000 0.831 340 A HN 0.240 nan 8.150 nan 0.000 0.450 341 V N -0.310 119.596 119.914 -0.014 0.000 2.255 341 V HA -0.269 3.851 4.120 0.000 0.000 0.247 341 V C 2.587 178.692 176.094 0.019 0.000 1.051 341 V CA 2.005 64.308 62.300 0.004 0.000 1.018 341 V CB -1.054 30.781 31.823 0.020 0.000 0.641 341 V HN 0.395 nan 8.190 nan 0.000 0.445 342 V N 0.096 120.043 119.914 0.055 0.000 2.233 342 V HA -0.309 3.811 4.120 0.000 0.000 0.252 342 V C 2.360 178.487 176.094 0.056 0.000 1.063 342 V CA 2.499 64.853 62.300 0.091 0.000 1.032 342 V CB -0.775 31.133 31.823 0.141 0.000 0.645 342 V HN 0.441 nan 8.190 nan 0.000 0.446 343 V N -0.421 119.523 119.914 0.050 0.000 2.667 343 V HA -0.196 3.924 4.120 0.000 0.000 0.252 343 V C 2.348 178.432 176.094 -0.017 0.000 1.065 343 V CA 1.953 64.307 62.300 0.090 0.000 1.083 343 V CB -0.722 31.210 31.823 0.182 0.000 0.692 343 V HN 0.568 nan 8.190 nan 0.000 0.468 344 K N 0.720 121.107 120.400 -0.021 0.000 2.032 344 K HA -0.290 4.030 4.320 0.000 0.000 0.209 344 K C 1.941 178.501 176.600 -0.066 0.000 1.048 344 K CA 2.289 58.554 56.287 -0.036 0.000 0.927 344 K CB -0.248 32.235 32.500 -0.029 0.000 0.712 344 K HN 0.508 nan 8.250 nan 0.000 0.441 345 D N -0.255 120.105 120.400 -0.066 0.000 2.183 345 D HA -0.057 4.584 4.640 0.000 0.000 0.203 345 D C 1.651 177.864 176.300 -0.145 0.000 0.969 345 D CA 1.201 55.154 54.000 -0.078 0.000 0.842 345 D CB 0.037 40.813 40.800 -0.040 0.000 0.957 345 D HN 0.325 nan 8.370 nan 0.000 0.484 346 A N 0.330 123.007 122.820 -0.238 0.000 1.858 346 A HA -0.095 4.225 4.320 0.000 0.000 0.216 346 A C 2.314 179.644 177.584 -0.424 0.000 1.190 346 A CA 1.469 53.214 52.037 -0.487 0.000 0.617 346 A CB -0.978 17.386 19.000 -1.060 0.000 0.827 346 A HN 0.371 nan 8.150 nan 0.000 0.443 347 L N -0.848 120.189 121.223 -0.310 0.000 2.362 347 L HA -0.084 4.256 4.340 0.000 0.000 0.219 347 L C 2.052 178.848 176.870 -0.124 0.000 1.134 347 L CA 0.448 55.181 54.840 -0.178 0.000 0.807 347 L CB -0.522 41.489 42.059 -0.079 0.000 0.927 347 L HN 0.277 nan 8.230 nan 0.000 0.447 348 M N -0.659 118.866 119.600 -0.124 0.000 2.618 348 M HA -0.028 4.452 4.480 0.000 0.000 0.240 348 M C 1.848 178.090 176.300 -0.097 0.000 1.123 348 M CA 0.705 55.948 55.300 -0.095 0.000 1.060 348 M CB -0.534 32.019 32.600 -0.079 0.000 1.535 348 M HN 0.270 nan 8.290 nan 0.000 0.507 349 Q N 0.556 120.286 119.800 -0.118 0.000 2.020 349 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 349 Q C -0.490 175.465 176.000 -0.076 0.000 0.982 349 Q CA 1.687 57.431 55.803 -0.099 0.000 0.838 349 Q CB -1.935 26.732 28.738 -0.119 0.000 0.899 349 Q HN 0.318 nan 8.270 nan 0.000 0.423 350 P HA -0.104 nan 4.420 nan 0.000 0.218 350 P C 1.077 178.344 177.300 -0.055 0.000 1.148 350 P CA 1.001 64.071 63.100 -0.049 0.000 0.822 350 P CB -0.038 31.642 31.700 -0.035 0.000 0.784 351 I N -1.054 119.472 120.570 -0.073 0.000 2.277 351 I HA -0.089 4.081 4.170 0.000 0.000 0.243 351 I C 2.500 178.553 176.117 -0.107 0.000 1.094 351 I CA 1.152 62.391 61.300 -0.101 0.000 1.393 351 I CB -0.850 37.083 38.000 -0.113 0.000 1.078 351 I HN -0.219 nan 8.210 nan 0.000 0.417 352 R N 0.785 121.234 120.500 -0.084 0.000 2.094 352 R HA -0.237 4.103 4.340 0.000 0.000 0.239 352 R C 2.287 178.558 176.300 -0.048 0.000 1.137 352 R CA 1.723 57.785 56.100 -0.064 0.000 0.943 352 R CB -0.537 29.730 30.300 -0.054 0.000 0.850 352 R HN 0.264 nan 8.270 nan 0.000 0.433 353 K N 0.372 120.741 120.400 -0.050 0.000 2.127 353 K HA -0.167 4.154 4.320 0.000 0.000 0.208 353 K C 2.019 178.595 176.600 -0.041 0.000 1.047 353 K CA 1.558 57.814 56.287 -0.051 0.000 0.927 353 K CB -0.126 32.339 32.500 -0.059 0.000 0.716 353 K HN 0.190 nan 8.250 nan 0.000 0.450 354 I N 0.007 120.566 120.570 -0.018 0.000 2.333 354 I HA -0.235 3.935 4.170 0.000 0.000 0.246 354 I C 2.676 178.859 176.117 0.111 0.000 1.106 354 I CA 0.941 62.288 61.300 0.079 0.000 1.411 354 I CB -0.133 37.907 38.000 0.067 0.000 1.082 354 I HN 0.255 nan 8.210 nan 0.000 0.420 355 Q N 0.843 120.602 119.800 -0.068 0.000 2.046 355 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 355 Q C 2.303 178.443 176.000 0.232 0.000 0.975 355 Q CA 2.298 58.047 55.803 -0.089 0.000 0.836 355 Q CB 0.054 28.679 28.738 -0.189 0.000 0.896 355 Q HN 0.552 nan 8.270 nan 0.000 0.428 356 S N -0.059 115.717 115.700 0.126 0.000 2.436 356 S HA 0.190 4.661 4.470 0.000 0.000 0.228 356 S C 0.924 175.606 174.600 0.136 0.000 1.014 356 S CA 0.162 58.437 58.200 0.126 0.000 0.950 356 S CB -0.276 62.959 63.200 0.058 0.000 0.784 356 S HN 0.459 nan 8.310 nan 0.000 0.504 357 A N 1.282 124.169 122.820 0.111 0.000 2.555 357 A HA 0.359 4.679 4.320 0.000 0.000 0.233 357 A C 1.283 178.971 177.584 0.172 0.000 1.060 357 A CA 0.680 52.738 52.037 0.036 0.000 0.759 357 A CB -0.079 18.775 19.000 -0.244 0.000 0.995 357 A HN 0.369 nan 8.150 nan 0.000 0.506 358 T N 0.379 115.021 114.554 0.147 0.000 3.038 358 T HA 0.200 4.550 4.350 0.000 0.000 0.244 358 T C 0.221 175.141 174.700 0.368 0.000 1.016 358 T CA 0.803 63.060 62.100 0.262 0.000 1.098 358 T CB -0.158 68.864 68.868 0.257 0.000 0.954 358 T HN 0.755 nan 8.240 nan 0.000 0.469 359 H N -0.795 118.309 119.070 0.057 0.000 2.637 359 H HA 0.619 5.175 4.556 0.000 0.000 0.363 359 H C -1.523 173.810 175.328 0.008 0.000 1.131 359 H CA -0.941 55.163 56.048 0.094 0.000 1.183 359 H CB 1.016 30.795 29.762 0.028 0.000 1.637 359 H HN 0.128 nan 8.280 nan 0.000 0.531 360 F N 1.181 121.180 119.950 0.080 0.000 2.546 360 F HA 0.409 4.936 4.527 0.000 0.000 0.320 360 F C -0.188 175.643 175.800 0.052 0.000 1.076 360 F CA -0.956 57.082 58.000 0.063 0.000 0.928 360 F CB 1.788 40.813 39.000 0.041 0.000 1.189 360 F HN 0.386 nan 8.300 nan 0.000 0.465 361 K N 0.720 121.232 120.400 0.187 0.000 2.259 361 K HA 0.531 4.851 4.320 0.000 0.000 0.252 361 K C -1.476 175.199 176.600 0.124 0.000 0.936 361 K CA -0.918 55.445 56.287 0.126 0.000 0.810 361 K CB 2.078 34.623 32.500 0.075 0.000 1.143 361 K HN 0.413 nan 8.250 nan 0.000 0.427 362 D N 2.640 123.095 120.400 0.092 0.000 2.312 362 D HA 0.099 4.740 4.640 0.000 0.000 0.252 362 D C -0.074 176.260 176.300 0.056 0.000 1.150 362 D CA -0.618 53.426 54.000 0.073 0.000 0.870 362 D CB 1.443 42.274 40.800 0.052 0.000 1.153 362 D HN 0.459 nan 8.370 nan 0.000 0.457 363 V N 1.409 121.355 119.914 0.053 0.000 2.841 363 V HA 0.340 4.460 4.120 0.000 0.000 0.363 363 V C 0.098 176.212 176.094 0.034 0.000 1.330 363 V CA -0.436 61.888 62.300 0.040 0.000 1.207 363 V CB -0.635 31.213 31.823 0.040 0.000 1.318 363 V HN 0.445 nan 8.190 nan 0.000 0.603 364 S N -0.126 115.593 115.700 0.032 0.000 2.632 364 S HA 0.662 5.132 4.470 0.000 0.000 0.271 364 S C 0.179 174.791 174.600 0.020 0.000 1.260 364 S CA -0.017 58.198 58.200 0.026 0.000 1.010 364 S CB 1.750 64.964 63.200 0.024 0.000 0.965 364 S HN 0.672 nan 8.310 nan 0.000 0.534 365 T N -0.514 114.050 114.554 0.017 0.000 2.907 365 T HA 0.246 4.597 4.350 0.000 0.000 0.284 365 T C 1.060 175.768 174.700 0.012 0.000 1.004 365 T CA -0.547 61.562 62.100 0.014 0.000 1.063 365 T CB 0.882 69.757 68.868 0.013 0.000 0.992 365 T HN 0.890 nan 8.240 nan 0.000 0.483 366 E N 1.322 121.528 120.200 0.011 0.000 2.395 366 E HA -0.269 4.082 4.350 0.000 0.000 0.214 366 E C 0.229 176.834 176.600 0.008 0.000 1.076 366 E CA 1.851 58.257 56.400 0.009 0.000 0.855 366 E CB 0.079 29.784 29.700 0.008 0.000 0.745 366 E HN 0.588 nan 8.360 nan 0.000 0.485 367 D N 0.303 120.708 120.400 0.009 0.000 2.368 367 D HA 0.083 4.723 4.640 0.000 0.000 0.218 367 D C -0.745 175.561 176.300 0.009 0.000 1.112 367 D CA 0.144 54.150 54.000 0.009 0.000 0.834 367 D CB 0.243 41.048 40.800 0.008 0.000 0.953 367 D HN 0.096 nan 8.370 nan 0.000 0.505 368 D N 0.431 120.838 120.400 0.011 0.000 2.308 368 D HA 0.125 4.766 4.640 0.000 0.000 0.242 368 D C 1.014 177.320 176.300 0.010 0.000 1.059 368 D CA -0.288 53.719 54.000 0.011 0.000 0.830 368 D CB 2.023 42.831 40.800 0.014 0.000 1.161 368 D HN -0.030 nan 8.370 nan 0.000 0.494 369 E N 0.367 120.573 120.200 0.008 0.000 2.153 369 E HA -0.091 4.259 4.350 0.000 0.000 0.194 369 E C 0.859 177.463 176.600 0.006 0.000 0.988 369 E CA 0.856 57.261 56.400 0.007 0.000 0.811 369 E CB 0.349 30.052 29.700 0.006 0.000 0.746 369 E HN 0.268 nan 8.360 nan 0.000 0.466 370 T N -0.631 113.927 114.554 0.008 0.000 2.924 370 T HA 0.346 4.696 4.350 0.000 0.000 0.291 370 T C -0.610 174.096 174.700 0.010 0.000 1.045 370 T CA -0.886 61.218 62.100 0.007 0.000 1.015 370 T CB 1.169 70.040 68.868 0.006 0.000 1.103 370 T HN -0.128 nan 8.240 nan 0.000 0.496 371 R N 2.105 122.611 120.500 0.010 0.000 2.756 371 R HA 0.227 4.567 4.340 0.000 0.000 0.264 371 R C -0.217 176.096 176.300 0.022 0.000 1.026 371 R CA -0.093 56.017 56.100 0.015 0.000 1.121 371 R CB 0.277 30.584 30.300 0.011 0.000 0.999 371 R HN 0.344 nan 8.270 nan 0.000 0.449 372 K N 3.660 124.080 120.400 0.033 0.000 2.527 372 K HA 0.275 4.595 4.320 0.000 0.000 0.240 372 K C -0.741 175.902 176.600 0.072 0.000 0.989 372 K CA -0.306 56.008 56.287 0.046 0.000 0.985 372 K CB 1.124 33.649 32.500 0.041 0.000 1.221 372 K HN 0.401 nan 8.250 nan 0.000 0.458 373 L N 1.788 123.067 121.223 0.094 0.000 2.276 373 L HA 0.360 4.701 4.340 0.000 0.000 0.286 373 L C 0.480 177.520 176.870 0.282 0.000 1.061 373 L CA -0.197 54.746 54.840 0.172 0.000 0.807 373 L CB 1.320 43.452 42.059 0.122 0.000 1.177 373 L HN 0.314 nan 8.230 nan 0.000 0.429 374 T N 4.056 118.772 114.554 0.269 0.000 2.888 374 T HA 0.450 4.800 4.350 0.000 0.000 0.284 374 T C -2.531 172.174 174.700 0.009 0.000 1.017 374 T CA -1.351 60.862 62.100 0.189 0.000 1.022 374 T CB 1.999 70.908 68.868 0.068 0.000 1.013 374 T HN 0.304 nan 8.240 nan 0.000 0.465 375 P HA 0.357 nan 4.420 nan 0.000 0.268 375 P C -0.668 176.411 177.300 -0.368 0.000 1.205 375 P CA -0.361 62.215 63.100 -0.874 0.000 0.771 375 P CB 0.069 31.405 31.700 -0.607 0.000 0.858 376 C N -0.313 118.804 119.300 -0.305 0.000 3.295 376 C HA 0.728 5.188 4.460 0.000 0.000 0.341 376 C C 0.048 174.983 174.990 -0.092 0.000 1.418 376 C CA -0.830 58.109 59.018 -0.132 0.000 1.240 376 C CB 1.074 28.777 27.740 -0.061 0.000 1.562 376 C HN 0.654 nan 8.230 nan 0.000 0.457 377 S N 0.645 116.302 115.700 -0.071 0.000 2.580 377 S HA 0.529 4.999 4.470 0.000 0.000 0.274 377 S C -1.675 172.854 174.600 -0.118 0.000 1.329 377 S CA -0.288 57.860 58.200 -0.086 0.000 1.036 377 S CB 0.742 63.900 63.200 -0.070 0.000 0.919 377 S HN 0.744 nan 8.310 nan 0.000 0.515 378 P HA 0.089 nan 4.420 nan 0.000 0.216 378 P C 0.892 178.044 177.300 -0.247 0.000 1.153 378 P CA 1.113 63.887 63.100 -0.544 0.000 0.844 378 P CB -0.445 30.797 31.700 -0.762 0.000 0.787 379 G N 0.551 109.256 108.800 -0.157 0.000 3.008 379 G HA2 0.200 4.160 3.960 0.000 0.000 0.272 379 G HA3 0.200 4.160 3.960 0.000 0.000 0.272 379 G C -0.794 174.075 174.900 -0.051 0.000 0.764 379 G CA 0.120 45.173 45.100 -0.078 0.000 2.029 379 G HN 0.088 nan 8.290 nan 0.000 0.587 380 D N 0.892 121.274 120.400 -0.030 0.000 2.756 380 D HA 0.183 4.823 4.640 0.000 0.000 0.226 380 D C -0.848 175.458 176.300 0.011 0.000 1.186 380 D CA -0.770 53.223 54.000 -0.011 0.000 0.845 380 D CB 1.774 42.566 40.800 -0.013 0.000 1.610 380 D HN -0.010 nan 8.370 nan 0.000 0.465 381 D N 1.391 121.797 120.400 0.010 0.000 2.479 381 D HA 0.370 5.011 4.640 0.000 0.000 0.257 381 D C 1.270 177.587 176.300 0.029 0.000 1.230 381 D CA 1.606 55.616 54.000 0.017 0.000 0.912 381 D CB 0.290 41.097 40.800 0.012 0.000 1.130 381 D HN 0.686 nan 8.370 nan 0.000 0.515 382 G N 1.584 110.407 108.800 0.039 0.000 2.137 382 G HA2 -0.127 3.833 3.960 0.000 0.000 0.237 382 G HA3 -0.127 3.833 3.960 0.000 0.000 0.237 382 G C 0.578 175.520 174.900 0.070 0.000 1.002 382 G CA 0.086 45.214 45.100 0.048 0.000 0.702 382 G HN 0.825 nan 8.290 nan 0.000 0.515 383 A N -0.841 122.037 122.820 0.097 0.000 2.346 383 A HA 0.760 5.080 4.320 0.000 0.000 0.255 383 A C 0.423 178.088 177.584 0.136 0.000 1.113 383 A CA 0.610 52.742 52.037 0.157 0.000 0.798 383 A CB 0.445 19.606 19.000 0.267 0.000 1.073 383 A HN 1.074 nan 8.150 nan 0.000 0.502 384 I N -0.525 120.108 120.570 0.105 0.000 2.607 384 I HA 0.211 4.381 4.170 0.000 0.000 0.290 384 I C -0.213 175.733 176.117 -0.285 0.000 1.129 384 I CA -0.259 61.024 61.300 -0.029 0.000 1.042 384 I CB 2.140 40.150 38.000 0.017 0.000 1.242 384 I HN 0.829 nan 8.210 nan 0.000 0.421 385 E N 7.986 127.850 120.200 -0.560 0.000 2.299 385 E HA 0.521 4.872 4.350 0.000 0.000 0.272 385 E C -1.006 175.454 176.600 -0.233 0.000 1.043 385 E CA -0.107 55.854 56.400 -0.732 0.000 0.895 385 E CB 0.672 30.056 29.700 -0.526 0.000 1.011 385 E HN 0.544 nan 8.360 nan 0.000 0.432 386 M N 1.615 121.167 119.600 -0.080 0.000 2.447 386 M HA 0.247 4.727 4.480 0.000 0.000 0.292 386 M C -1.010 175.337 176.300 0.078 0.000 1.083 386 M CA -0.882 54.398 55.300 -0.032 0.000 0.907 386 M CB 1.269 33.813 32.600 -0.093 0.000 1.829 386 M HN 0.342 nan 8.290 nan 0.000 0.518 387 S N 2.018 117.707 115.700 -0.019 0.000 2.713 387 S HA 0.514 4.984 4.470 0.000 0.000 0.277 387 S C 0.738 175.267 174.600 -0.119 0.000 1.168 387 S CA -0.222 58.004 58.200 0.042 0.000 0.994 387 S CB 0.554 63.694 63.200 -0.099 0.000 1.054 387 S HN 1.220 nan 8.310 nan 0.000 0.555 388 W N 0.421 121.691 121.300 -0.050 0.000 2.584 388 W HA 0.067 4.728 4.660 0.000 0.000 0.264 388 W C 0.566 177.008 176.519 -0.129 0.000 1.264 388 W CA 0.721 57.972 57.345 -0.158 0.000 1.306 388 W CB -1.745 27.726 29.460 0.018 0.000 1.110 388 W HN 0.677 nan 8.180 nan 0.000 0.606 389 T N -0.263 113.787 114.554 -0.840 0.000 4.508 389 T HA 0.201 4.551 4.350 0.000 0.000 0.232 389 T C -0.100 174.374 174.700 -0.377 0.000 1.027 389 T CA 0.136 61.769 62.100 -0.778 0.000 0.999 389 T CB -0.378 67.921 68.868 -0.948 0.000 1.402 389 T HN -0.007 nan 8.240 nan 0.000 1.003 390 D N 0.161 120.416 120.400 -0.243 0.000 3.691 390 D HA 0.101 4.741 4.640 0.000 0.000 0.377 390 D C -0.680 175.515 176.300 -0.175 0.000 0.761 390 D CA -0.217 53.666 54.000 -0.195 0.000 0.869 390 D CB -0.013 40.660 40.800 -0.211 0.000 1.713 390 D HN 0.530 nan 8.370 nan 0.000 0.229 391 I N 1.961 122.442 120.570 -0.148 0.000 2.439 391 I HA 0.155 4.325 4.170 0.000 0.000 0.285 391 I C 0.118 176.205 176.117 -0.050 0.000 1.021 391 I CA -0.617 60.602 61.300 -0.134 0.000 1.091 391 I CB 1.889 39.755 38.000 -0.224 0.000 1.242 391 I HN -0.297 nan 8.210 nan 0.000 0.439 392 E N 4.042 124.218 120.200 -0.041 0.000 2.413 392 E HA 0.088 4.438 4.350 0.000 0.000 0.263 392 E C 0.977 177.579 176.600 0.004 0.000 1.015 392 E CA 0.155 56.547 56.400 -0.013 0.000 0.916 392 E CB 1.003 30.693 29.700 -0.016 0.000 0.947 392 E HN 0.739 nan 8.360 nan 0.000 0.440 393 A N 4.155 126.986 122.820 0.018 0.000 1.863 393 A HA -0.267 4.053 4.320 0.000 0.000 0.218 393 A C 1.270 178.865 177.584 0.019 0.000 1.233 393 A CA 2.370 54.422 52.037 0.026 0.000 0.655 393 A CB -0.578 18.437 19.000 0.025 0.000 0.839 393 A HN 0.684 nan 8.150 nan 0.000 0.454 394 D N -0.055 120.353 120.400 0.013 0.000 2.323 394 D HA -0.022 4.619 4.640 0.000 0.000 0.239 394 D C 0.811 177.119 176.300 0.013 0.000 1.129 394 D CA 0.785 54.793 54.000 0.014 0.000 0.865 394 D CB -0.580 40.227 40.800 0.011 0.000 0.913 394 D HN 0.832 nan 8.370 nan 0.000 0.517 395 E N -0.508 119.698 120.200 0.011 0.000 2.538 395 E HA 0.117 4.467 4.350 0.000 0.000 0.207 395 E C 0.227 176.840 176.600 0.020 0.000 1.002 395 E CA -0.693 55.713 56.400 0.011 0.000 0.952 395 E CB 0.059 29.758 29.700 -0.001 0.000 1.031 395 E HN 0.147 nan 8.360 nan 0.000 0.476 396 L N 1.969 123.209 121.223 0.029 0.000 2.326 396 L HA 0.352 4.693 4.340 0.000 0.000 0.278 396 L C -0.568 176.345 176.870 0.072 0.000 1.092 396 L CA -0.408 54.466 54.840 0.058 0.000 0.810 396 L CB 1.184 43.279 42.059 0.060 0.000 1.153 396 L HN -0.146 nan 8.230 nan 0.000 0.439 397 K N 4.538 125.001 120.400 0.105 0.000 2.414 397 K HA 0.250 4.570 4.320 0.000 0.000 0.251 397 K C -0.778 175.872 176.600 0.085 0.000 1.037 397 K CA -0.374 55.962 56.287 0.083 0.000 0.980 397 K CB 0.395 32.942 32.500 0.079 0.000 1.280 397 K HN 0.678 nan 8.250 nan 0.000 0.451 398 E N 3.877 124.114 120.200 0.060 0.000 2.360 398 E HA 0.216 4.566 4.350 0.000 0.000 0.269 398 E C -1.978 174.640 176.600 0.029 0.000 1.022 398 E CA -1.904 54.524 56.400 0.046 0.000 0.887 398 E CB 0.057 29.772 29.700 0.025 0.000 0.990 398 E HN 0.261 nan 8.360 nan 0.000 0.426 399 P HA -0.027 nan 4.420 nan 0.000 0.269 399 P C -0.791 176.512 177.300 0.005 0.000 1.211 399 P CA 0.139 63.240 63.100 0.002 0.000 0.781 399 P CB 0.421 32.111 31.700 -0.017 0.000 0.877 400 D N 0.556 120.961 120.400 0.008 0.000 2.312 400 D HA 0.267 4.908 4.640 0.000 0.000 0.248 400 D C 0.217 176.532 176.300 0.025 0.000 1.086 400 D CA -0.154 53.857 54.000 0.018 0.000 0.948 400 D CB 0.435 41.246 40.800 0.018 0.000 1.162 400 D HN 0.179 nan 8.370 nan 0.000 0.446 401 L N 0.989 122.243 121.223 0.051 0.000 2.350 401 L HA 0.370 4.711 4.340 0.000 0.000 0.275 401 L C 0.366 177.310 176.870 0.123 0.000 1.099 401 L CA 0.150 55.050 54.840 0.102 0.000 0.808 401 L CB 1.031 43.191 42.059 0.168 0.000 1.149 401 L HN 0.336 nan 8.230 nan 0.000 0.442 402 T N 1.200 115.853 114.554 0.164 0.000 2.843 402 T HA 0.280 4.630 4.350 0.000 0.000 0.302 402 T C 1.216 175.994 174.700 0.130 0.000 1.232 402 T CA -0.659 61.491 62.100 0.083 0.000 1.009 402 T CB 1.631 70.522 68.868 0.039 0.000 1.254 402 T HN 0.563 nan 8.240 nan 0.000 0.504 403 I N 0.111 120.661 120.570 -0.033 0.000 2.236 403 I HA -0.253 3.917 4.170 0.000 0.000 0.249 403 I C 2.105 178.267 176.117 0.074 0.000 1.102 403 I CA 1.386 62.637 61.300 -0.080 0.000 1.365 403 I CB -0.617 37.295 38.000 -0.147 0.000 1.051 403 I HN 0.518 nan 8.210 nan 0.000 0.420 404 K N 1.148 121.578 120.400 0.050 0.000 2.059 404 K HA -0.232 4.089 4.320 0.000 0.000 0.212 404 K C 1.743 178.379 176.600 0.060 0.000 1.050 404 K CA 2.319 58.629 56.287 0.038 0.000 0.927 404 K CB -0.429 32.079 32.500 0.014 0.000 0.714 404 K HN 0.466 nan 8.250 nan 0.000 0.447 405 D N -0.306 120.147 120.400 0.088 0.000 2.219 405 D HA -0.089 4.551 4.640 0.000 0.000 0.205 405 D C 1.632 177.878 176.300 -0.090 0.000 0.970 405 D CA 1.033 55.012 54.000 -0.035 0.000 0.851 405 D CB -0.067 40.645 40.800 -0.147 0.000 0.943 405 D HN 0.143 nan 8.370 nan 0.000 0.488 406 F N 0.218 120.144 119.950 -0.039 0.000 2.387 406 F HA 0.151 4.678 4.527 0.001 0.000 0.294 406 F C 2.258 178.041 175.800 -0.028 0.000 1.093 406 F CA 0.149 58.140 58.000 -0.015 0.000 1.420 406 F CB -0.457 38.512 39.000 -0.052 0.000 1.086 406 F HN -0.117 nan 8.300 nan 0.000 0.531 407 L N 0.196 121.503 121.223 0.141 0.000 2.017 407 L HA -0.226 4.115 4.340 0.000 0.000 0.208 407 L C 2.568 179.463 176.870 0.042 0.000 1.073 407 L CA 1.498 56.367 54.840 0.049 0.000 0.745 407 L CB -0.666 41.399 42.059 0.011 0.000 0.894 407 L HN 0.075 nan 8.230 nan 0.000 0.432 408 K N 0.315 120.732 120.400 0.029 0.000 2.113 408 K HA -0.251 4.069 4.320 0.000 0.000 0.208 408 K C 2.026 178.639 176.600 0.021 0.000 1.047 408 K CA 1.569 57.864 56.287 0.012 0.000 0.928 408 K CB -0.061 32.433 32.500 -0.010 0.000 0.716 408 K HN 0.316 nan 8.250 nan 0.000 0.446 409 A N 1.351 124.187 122.820 0.026 0.000 1.832 409 A HA -0.100 4.220 4.320 0.000 0.000 0.214 409 A C 2.073 179.715 177.584 0.097 0.000 1.204 409 A CA 1.461 53.523 52.037 0.042 0.000 0.606 409 A CB -0.678 18.334 19.000 0.021 0.000 0.849 409 A HN 0.323 nan 8.150 nan 0.000 0.445 410 I N -0.097 120.540 120.570 0.112 0.000 2.147 410 I HA -0.399 3.771 4.170 0.000 0.000 0.245 410 I C 2.592 178.784 176.117 0.126 0.000 1.059 410 I CA 2.253 63.612 61.300 0.098 0.000 1.320 410 I CB -0.317 37.691 38.000 0.014 0.000 1.021 410 I HN 0.424 nan 8.210 nan 0.000 0.415 411 K N 0.846 121.294 120.400 0.080 0.000 2.032 411 K HA -0.200 4.120 4.320 0.000 0.000 0.209 411 K C 2.034 178.682 176.600 0.080 0.000 1.048 411 K CA 2.045 58.373 56.287 0.069 0.000 0.927 411 K CB -0.056 32.468 32.500 0.040 0.000 0.712 411 K HN 0.446 nan 8.250 nan 0.000 0.441 412 S N -0.674 115.071 115.700 0.074 0.000 2.575 412 S HA 0.068 4.539 4.470 0.000 0.000 0.215 412 S C 0.532 175.180 174.600 0.079 0.000 0.966 412 S CA -0.368 57.869 58.200 0.062 0.000 0.911 412 S CB 0.381 63.604 63.200 0.038 0.000 0.780 412 S HN 0.078 nan 8.310 nan 0.000 0.514 413 T N 2.319 116.954 114.554 0.136 0.000 2.936 413 T HA 0.562 4.913 4.350 0.000 0.000 0.282 413 T C -0.081 174.698 174.700 0.131 0.000 1.003 413 T CA -0.720 61.468 62.100 0.146 0.000 1.005 413 T CB 1.132 70.157 68.868 0.261 0.000 1.097 413 T HN 0.228 nan 8.240 nan 0.000 0.532 414 R N 0.574 121.063 120.500 -0.019 0.000 2.854 414 R HA 0.512 4.852 4.340 0.000 0.000 0.271 414 R C -2.760 173.235 176.300 -0.508 0.000 0.996 414 R CA -2.067 53.950 56.100 -0.138 0.000 0.961 414 R CB 1.211 31.462 30.300 -0.081 0.000 1.182 414 R HN 0.361 nan 8.270 nan 0.000 0.479 415 P HA 0.138 nan 4.420 nan 0.000 0.274 415 P C 0.010 177.136 177.300 -0.291 0.000 1.231 415 P CA -0.185 62.535 63.100 -0.634 0.000 0.790 415 P CB 0.867 32.357 31.700 -0.350 0.000 0.951 416 T N -0.405 114.022 114.554 -0.213 0.000 2.894 416 T HA 0.016 4.367 4.350 0.000 0.000 0.258 416 T C 0.726 175.395 174.700 -0.052 0.000 1.043 416 T CA 0.713 62.751 62.100 -0.103 0.000 1.141 416 T CB -0.078 68.749 68.868 -0.069 0.000 0.873 416 T HN 0.130 nan 8.240 nan 0.000 0.449 417 V N 5.056 124.947 119.914 -0.037 0.000 2.397 417 V HA 0.179 4.299 4.120 0.000 0.000 0.262 417 V C 0.355 176.453 176.094 0.007 0.000 1.047 417 V CA -1.187 61.119 62.300 0.010 0.000 1.003 417 V CB -0.539 31.307 31.823 0.038 0.000 1.037 417 V HN 0.557 nan 8.190 nan 0.000 0.480 418 N N 4.037 122.744 118.700 0.013 0.000 2.354 418 N HA 0.017 4.757 4.740 0.000 0.000 0.246 418 N C 0.859 176.380 175.510 0.018 0.000 1.285 418 N CA -0.470 52.585 53.050 0.009 0.000 0.925 418 N CB 0.619 39.110 38.487 0.006 0.000 1.174 418 N HN 0.561 nan 8.380 nan 0.000 0.478 419 E N -0.547 119.660 120.200 0.012 0.000 2.435 419 E HA -0.138 4.212 4.350 0.000 0.000 0.195 419 E C 0.213 176.811 176.600 -0.002 0.000 1.029 419 E CA 0.334 56.742 56.400 0.015 0.000 0.865 419 E CB -0.063 29.647 29.700 0.017 0.000 0.833 419 E HN 0.771 nan 8.360 nan 0.000 0.510 420 D N 1.539 121.930 120.400 -0.015 0.000 2.077 420 D HA -0.186 4.454 4.640 0.000 0.000 0.197 420 D C 0.773 177.026 176.300 -0.078 0.000 0.983 420 D CA 1.672 55.644 54.000 -0.047 0.000 0.841 420 D CB -0.229 40.542 40.800 -0.049 0.000 0.992 420 D HN 0.128 nan 8.370 nan 0.000 0.450 421 D N -0.303 120.065 120.400 -0.053 0.000 2.826 421 D HA -0.036 4.604 4.640 0.000 0.000 0.247 421 D C 0.923 177.245 176.300 0.036 0.000 1.238 421 D CA 0.073 54.036 54.000 -0.063 0.000 0.894 421 D CB 0.113 40.960 40.800 0.078 0.000 1.100 421 D HN 0.341 nan 8.370 nan 0.000 0.453 422 L N -0.668 120.557 121.223 0.004 0.000 3.017 422 L HA 0.226 4.566 4.340 0.000 0.000 0.265 422 L C 1.409 178.296 176.870 0.029 0.000 1.128 422 L CA -0.039 54.841 54.840 0.067 0.000 0.984 422 L CB 0.158 42.262 42.059 0.074 0.000 1.464 422 L HN 0.162 nan 8.230 nan 0.000 0.556 423 L N -1.898 119.304 121.223 -0.035 0.000 2.202 423 L HA 0.200 4.540 4.340 0.000 0.000 0.205 423 L C 2.127 178.938 176.870 -0.099 0.000 1.083 423 L CA 1.315 56.125 54.840 -0.050 0.000 0.790 423 L CB -0.923 41.105 42.059 -0.053 0.000 0.942 423 L HN 0.007 nan 8.230 nan 0.000 0.452 424 K N -0.565 119.689 120.400 -0.244 0.000 2.360 424 K HA -0.112 4.208 4.320 0.000 0.000 0.201 424 K C 2.012 178.469 176.600 -0.239 0.000 1.046 424 K CA 1.068 57.065 56.287 -0.483 0.000 0.945 424 K CB 0.065 31.888 32.500 -1.128 0.000 0.750 424 K HN 0.535 nan 8.250 nan 0.000 0.464 425 Q N -0.031 119.787 119.800 0.030 0.000 2.165 425 Q HA -0.079 4.261 4.340 0.000 0.000 0.197 425 Q C 1.715 177.807 176.000 0.153 0.000 0.952 425 Q CA 0.708 56.707 55.803 0.326 0.000 0.848 425 Q CB 0.167 29.086 28.738 0.301 0.000 0.931 425 Q HN 0.284 nan 8.270 nan 0.000 0.470 426 E N 1.318 121.536 120.200 0.030 0.000 2.085 426 E HA -0.224 4.126 4.350 0.000 0.000 0.194 426 E C 1.924 178.550 176.600 0.044 0.000 0.994 426 E CA 1.096 57.488 56.400 -0.012 0.000 0.801 426 E CB -0.068 29.629 29.700 -0.005 0.000 0.743 426 E HN 0.312 nan 8.360 nan 0.000 0.453 427 Q N 0.138 119.979 119.800 0.069 0.000 1.900 427 Q HA -0.196 4.145 4.340 0.000 0.000 0.219 427 Q C 2.032 178.133 176.000 0.169 0.000 1.012 427 Q CA 2.110 57.962 55.803 0.082 0.000 0.876 427 Q CB -0.683 28.093 28.738 0.063 0.000 0.952 427 Q HN 0.281 nan 8.270 nan 0.000 0.419 428 F N 0.342 120.406 119.950 0.191 0.000 2.176 428 F HA -0.341 4.187 4.527 0.001 0.000 0.301 428 F C 1.930 177.845 175.800 0.191 0.000 1.071 428 F CA 2.025 60.203 58.000 0.297 0.000 1.289 428 F CB -0.347 38.857 39.000 0.341 0.000 1.028 428 F HN 0.169 nan 8.300 nan 0.000 0.494 429 T N 0.342 115.013 114.554 0.194 0.000 2.668 429 T HA -0.162 4.188 4.350 0.000 0.000 0.262 429 T C 1.946 176.630 174.700 -0.026 0.000 1.045 429 T CA 1.493 63.644 62.100 0.085 0.000 1.152 429 T CB -0.293 68.615 68.868 0.066 0.000 0.864 429 T HN 0.249 nan 8.240 nan 0.000 0.419 430 R N 1.116 121.600 120.500 -0.026 0.000 2.133 430 R HA -0.117 4.223 4.340 0.000 0.000 0.245 430 R C 0.310 176.532 176.300 -0.130 0.000 1.137 430 R CA 1.534 57.599 56.100 -0.059 0.000 0.947 430 R CB -0.218 30.050 30.300 -0.054 0.000 0.865 430 R HN 0.334 nan 8.270 nan 0.000 0.437 431 D N -1.986 118.281 120.400 -0.221 0.000 2.943 431 D HA 0.193 4.833 4.640 0.000 0.000 0.347 431 D C -0.576 175.255 176.300 -0.782 0.000 1.305 431 D CA 0.008 53.750 54.000 -0.429 0.000 0.870 431 D CB 0.544 41.074 40.800 -0.450 0.000 1.081 431 D HN 0.061 nan 8.370 nan 0.000 0.492 432 F N -1.476 118.266 119.950 -0.347 0.000 3.372 432 F HA 0.069 4.596 4.527 0.000 0.000 0.400 432 F C 2.046 177.579 175.800 -0.445 0.000 1.081 432 F CA -0.365 57.321 58.000 -0.523 0.000 0.664 432 F CB -0.424 37.885 39.000 -1.152 0.000 1.865 432 F HN 0.188 nan 8.300 nan 0.000 0.450 433 G N -0.107 108.613 108.800 -0.133 0.000 2.470 433 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 433 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 433 G C 1.404 176.319 174.900 0.025 0.000 1.121 433 G CA 1.861 46.948 45.100 -0.021 0.000 0.766 433 G HN 0.353 nan 8.290 nan 0.000 0.553 434 Q N -0.972 118.833 119.800 0.008 0.000 2.471 434 Q HA 0.206 4.547 4.340 0.000 0.000 0.259 434 Q C 1.248 177.272 176.000 0.039 0.000 0.850 434 Q CA -0.204 55.617 55.803 0.031 0.000 0.981 434 Q CB 0.157 28.908 28.738 0.020 0.000 1.180 434 Q HN 0.331 nan 8.270 nan 0.000 0.571 435 E N 0.000 120.223 120.200 0.038 0.000 2.725 435 E HA 0.000 4.350 4.350 0.000 0.000 0.291 435 E CA 0.000 56.434 56.400 0.057 0.000 0.976 435 E CB 0.000 29.739 29.700 0.064 0.000 0.812 435 E HN 0.000 nan 8.360 nan 0.000 0.440