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 2qpa_1_A DATA FIRST_RESID 119 DATA SEQUENCE LSSAILSEKP NVKWEDVAGL EGAKEALKEA VILPVKFPHL FKGNRKPTSG DATA SEQUENCE ILLYGPPGTG KSYLAKAVAT EANSTFFSVS SSDLVSKWMG ESEKLVKQLF DATA SEQUENCE AMARENKPSI IFIDQVDALT XXXXXXXXXA SRRIKTELLV QMNGVXXXSQ DATA SEQUENCE GVLVLGATNI PWQLDSAIRR RFERRIYIPL PDLAARTTMF EINVGDTPSV DATA SEQUENCE LTKEDYRTLG AMTEGYSGSD IAVVVKDALM QPIRKIQSAT HFKDVSTEDD DATA SEQUENCE ETRKLTPSSP GDDGAIEMSW TDIEADELKE PDLTIKDFLK AIKSTRPTVN DATA SEQUENCE EDDLLKQEQF TRDFGQE 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 119 L HA 0.000 nan 4.340 nan 0.000 0.249 119 L C 0.000 176.879 176.870 0.016 0.000 1.165 119 L CA 0.000 54.861 54.840 0.034 0.000 0.813 119 L CB 0.000 42.074 42.059 0.025 0.000 0.961 120 S N 0.133 115.837 115.700 0.007 0.000 2.687 120 S HA 0.965 5.433 4.470 -0.004 0.000 0.283 120 S C 1.409 175.984 174.600 -0.041 0.000 1.170 120 S CA 0.219 58.398 58.200 -0.034 0.000 1.008 120 S CB 1.252 64.408 63.200 -0.074 0.000 1.026 120 S HN 2.355 nan 8.310 nan 0.000 0.541 121 S N -0.415 115.242 115.700 -0.071 0.000 2.486 121 S HA 0.511 4.978 4.470 -0.004 0.000 0.220 121 S C 1.768 176.318 174.600 -0.083 0.000 1.011 121 S CA 1.305 59.489 58.200 -0.027 0.000 0.921 121 S CB -0.200 63.039 63.200 0.065 0.000 0.785 121 S HN 1.263 nan 8.310 nan 0.000 0.517 122 A N 0.256 122.891 122.820 -0.308 0.000 2.063 122 A HA 0.493 4.811 4.320 -0.004 0.000 0.211 122 A C 0.688 178.139 177.584 -0.221 0.000 1.177 122 A CA 0.032 51.809 52.037 -0.434 0.000 0.759 122 A CB 0.054 18.335 19.000 -1.197 0.000 0.857 122 A HN 0.422 nan 8.150 nan 0.000 0.468 123 I N 1.797 122.276 120.570 -0.152 0.000 2.291 123 I HA 0.220 4.387 4.170 -0.004 0.000 0.290 123 I C -0.311 175.818 176.117 0.022 0.000 1.050 123 I CA -0.608 60.669 61.300 -0.039 0.000 1.245 123 I CB 1.159 39.158 38.000 -0.002 0.000 1.405 123 I HN 0.252 nan 8.210 nan 0.000 0.478 124 L N 7.748 128.996 121.223 0.042 0.000 2.456 124 L HA 0.318 4.655 4.340 -0.004 0.000 0.272 124 L C 0.235 177.085 176.870 -0.032 0.000 1.189 124 L CA 0.800 55.661 54.840 0.035 0.000 0.846 124 L CB 0.785 42.902 42.059 0.096 0.000 1.111 124 L HN 0.736 nan 8.230 nan 0.000 0.475 125 S N 3.292 118.900 115.700 -0.154 0.000 2.541 125 S HA 0.890 5.357 4.470 -0.004 0.000 0.271 125 S C -1.059 173.355 174.600 -0.310 0.000 1.133 125 S CA -0.374 57.524 58.200 -0.505 0.000 0.876 125 S CB 1.878 64.761 63.200 -0.529 0.000 1.105 125 S HN 0.954 nan 8.310 nan 0.000 0.470 126 E N -1.179 118.812 120.200 -0.347 0.000 2.395 126 E HA 0.545 4.893 4.350 -0.004 0.000 0.273 126 E C -1.393 175.106 176.600 -0.168 0.000 1.206 126 E CA -1.344 54.939 56.400 -0.194 0.000 0.899 126 E CB 0.266 29.882 29.700 -0.141 0.000 1.405 126 E HN 0.827 nan 8.360 nan 0.000 0.418 127 K N 1.488 121.811 120.400 -0.129 0.000 2.356 127 K HA 0.420 4.737 4.320 -0.004 0.000 0.243 127 K C -2.400 174.118 176.600 -0.136 0.000 1.072 127 K CA -1.511 54.710 56.287 -0.110 0.000 1.014 127 K CB 0.170 32.616 32.500 -0.090 0.000 1.523 127 K HN 0.430 nan 8.250 nan 0.000 0.455 128 P HA 0.026 nan 4.420 nan 0.000 0.263 128 P C -0.072 177.095 177.300 -0.222 0.000 1.175 128 P CA 0.463 63.410 63.100 -0.254 0.000 0.761 128 P CB 0.381 31.877 31.700 -0.341 0.000 0.794 129 N N 1.904 120.471 118.700 -0.222 0.000 2.696 129 N HA 0.458 5.195 4.740 -0.004 0.000 0.308 129 N C -0.319 175.061 175.510 -0.217 0.000 1.915 129 N CA -0.508 52.428 53.050 -0.191 0.000 0.906 129 N CB 0.597 39.002 38.487 -0.137 0.000 1.284 129 N HN 0.449 nan 8.380 nan 0.000 0.488 130 V N -2.193 117.540 119.914 -0.302 0.000 2.444 130 V HA 0.635 4.752 4.120 -0.004 0.000 0.294 130 V C -0.340 175.536 176.094 -0.363 0.000 1.022 130 V CA -1.241 60.844 62.300 -0.358 0.000 0.850 130 V CB 0.823 32.280 31.823 -0.609 0.000 0.992 130 V HN 0.337 nan 8.190 nan 0.000 0.426 131 K N 3.331 123.575 120.400 -0.260 0.000 2.098 131 K HA 0.429 4.747 4.320 -0.004 0.000 0.258 131 K C 0.421 176.971 176.600 -0.082 0.000 0.973 131 K CA -0.478 55.658 56.287 -0.250 0.000 0.898 131 K CB 1.668 34.075 32.500 -0.155 0.000 1.057 131 K HN 0.818 nan 8.250 nan 0.000 0.447 132 W N 1.124 122.363 121.300 -0.101 0.000 2.276 132 W HA -0.352 4.305 4.660 -0.004 0.000 0.307 132 W C 2.473 178.959 176.519 -0.056 0.000 1.240 132 W CA 1.188 58.486 57.345 -0.078 0.000 1.249 132 W CB -0.167 29.263 29.460 -0.051 0.000 1.140 132 W HN 0.869 nan 8.180 nan 0.000 0.519 133 E N 0.291 120.604 120.200 0.187 0.000 2.268 133 E HA -0.175 4.172 4.350 -0.004 0.000 0.195 133 E C 1.194 177.843 176.600 0.082 0.000 0.995 133 E CA 1.630 58.092 56.400 0.104 0.000 0.836 133 E CB -0.744 28.995 29.700 0.064 0.000 0.763 133 E HN 0.330 nan 8.360 nan 0.000 0.491 134 D N -0.434 120.010 120.400 0.073 0.000 2.349 134 D HA 0.062 4.700 4.640 -0.004 0.000 0.224 134 D C -0.163 176.273 176.300 0.226 0.000 1.029 134 D CA 0.239 54.305 54.000 0.110 0.000 0.879 134 D CB 0.745 41.581 40.800 0.059 0.000 0.906 134 D HN 0.268 nan 8.370 nan 0.000 0.528 135 V N 1.336 121.353 119.914 0.171 0.000 2.347 135 V HA 0.357 4.474 4.120 -0.004 0.000 0.280 135 V C 1.168 177.333 176.094 0.119 0.000 1.021 135 V CA -0.620 61.801 62.300 0.202 0.000 0.847 135 V CB 1.218 33.144 31.823 0.172 0.000 0.990 135 V HN 0.114 nan 8.190 nan 0.000 0.444 136 A N 5.480 128.361 122.820 0.101 0.000 2.734 136 A HA -0.212 4.106 4.320 -0.004 0.000 0.298 136 A C 1.734 179.333 177.584 0.026 0.000 0.959 136 A CA 2.721 54.785 52.037 0.045 0.000 1.202 136 A CB -1.414 17.601 19.000 0.025 0.000 0.561 136 A HN 1.156 nan 8.150 nan 0.000 0.437 137 G N -3.611 105.193 108.800 0.007 0.000 2.508 137 G HA2 0.421 4.378 3.960 -0.004 0.000 0.217 137 G HA3 0.421 4.378 3.960 -0.004 0.000 0.217 137 G C 0.521 175.399 174.900 -0.038 0.000 2.004 137 G CA 0.097 45.190 45.100 -0.011 0.000 0.750 137 G HN 1.333 nan 8.290 nan 0.000 0.730 138 L N 0.739 121.931 121.223 -0.052 0.000 3.781 138 L HA -0.227 4.110 4.340 -0.004 0.000 0.426 138 L C 1.569 178.370 176.870 -0.115 0.000 1.197 138 L CA 0.203 54.992 54.840 -0.085 0.000 0.907 138 L CB -1.051 40.954 42.059 -0.091 0.000 1.812 138 L HN 0.367 nan 8.230 nan 0.000 0.956 139 E N 0.507 120.652 120.200 -0.091 0.000 2.208 139 E HA -0.202 4.145 4.350 -0.004 0.000 0.202 139 E C 1.958 178.478 176.600 -0.132 0.000 1.014 139 E CA 1.805 58.140 56.400 -0.109 0.000 0.819 139 E CB -0.101 29.560 29.700 -0.065 0.000 0.735 139 E HN 0.711 nan 8.360 nan 0.000 0.469 140 G N -0.701 108.037 108.800 -0.103 0.000 2.490 140 G HA2 0.040 3.997 3.960 -0.004 0.000 0.211 140 G HA3 0.040 3.997 3.960 -0.004 0.000 0.211 140 G C 1.588 176.421 174.900 -0.111 0.000 1.159 140 G CA 0.411 45.457 45.100 -0.090 0.000 0.819 140 G HN 0.362 nan 8.290 nan 0.000 0.539 141 A N 1.221 123.968 122.820 -0.121 0.000 1.933 141 A HA 0.033 4.350 4.320 -0.004 0.000 0.218 141 A C 2.265 179.729 177.584 -0.200 0.000 1.175 141 A CA 1.757 53.721 52.037 -0.122 0.000 0.628 141 A CB -0.286 18.640 19.000 -0.125 0.000 0.814 141 A HN 0.312 nan 8.150 nan 0.000 0.444 142 K N -0.529 119.676 120.400 -0.326 0.000 1.991 142 K HA -0.226 4.092 4.320 -0.004 0.000 0.212 142 K C 2.077 178.346 176.600 -0.552 0.000 1.049 142 K CA 1.662 57.544 56.287 -0.675 0.000 0.932 142 K CB -0.247 31.762 32.500 -0.818 0.000 0.717 142 K HN 0.478 nan 8.250 nan 0.000 0.441 143 E N 1.107 121.101 120.200 -0.343 0.000 2.033 143 E HA -0.223 4.125 4.350 -0.004 0.000 0.199 143 E C 1.868 178.407 176.600 -0.103 0.000 1.011 143 E CA 1.958 58.239 56.400 -0.197 0.000 0.815 143 E CB -0.436 29.195 29.700 -0.115 0.000 0.755 143 E HN 0.288 nan 8.360 nan 0.000 0.451 144 A N 0.594 123.374 122.820 -0.067 0.000 1.903 144 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 144 A C 2.476 180.075 177.584 0.026 0.000 1.191 144 A CA 1.986 54.024 52.037 0.002 0.000 0.638 144 A CB -1.027 17.983 19.000 0.016 0.000 0.823 144 A HN 0.382 nan 8.150 nan 0.000 0.451 145 L N -1.189 120.030 121.223 -0.005 0.000 2.046 145 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 145 L C 2.647 179.604 176.870 0.144 0.000 1.077 145 L CA 1.889 56.778 54.840 0.081 0.000 0.747 145 L CB -0.501 41.621 42.059 0.106 0.000 0.896 145 L HN 0.420 nan 8.230 nan 0.000 0.432 146 K N 0.291 120.748 120.400 0.095 0.000 2.001 146 K HA -0.229 4.088 4.320 -0.004 0.000 0.214 146 K C 1.945 178.637 176.600 0.153 0.000 1.050 146 K CA 1.935 58.336 56.287 0.190 0.000 0.934 146 K CB -0.157 32.404 32.500 0.103 0.000 0.718 146 K HN 0.344 nan 8.250 nan 0.000 0.443 147 E N -0.154 120.115 120.200 0.115 0.000 2.268 147 E HA -0.125 4.222 4.350 -0.004 0.000 0.195 147 E C 1.733 178.422 176.600 0.149 0.000 0.995 147 E CA 0.832 57.314 56.400 0.137 0.000 0.836 147 E CB 0.063 29.832 29.700 0.114 0.000 0.763 147 E HN 0.346 nan 8.360 nan 0.000 0.491 148 A N 0.228 123.124 122.820 0.127 0.000 2.030 148 A HA 0.057 4.374 4.320 -0.004 0.000 0.215 148 A C 2.113 179.749 177.584 0.087 0.000 1.164 148 A CA 0.481 52.589 52.037 0.118 0.000 0.697 148 A CB 0.432 19.501 19.000 0.115 0.000 0.827 148 A HN 0.108 nan 8.150 nan 0.000 0.457 149 V N -1.136 118.836 119.914 0.097 0.000 2.996 149 V HA 0.059 4.176 4.120 -0.004 0.000 0.235 149 V C 2.040 178.159 176.094 0.041 0.000 1.205 149 V CA 0.676 63.012 62.300 0.061 0.000 1.225 149 V CB -0.247 31.628 31.823 0.086 0.000 0.995 149 V HN 0.368 nan 8.190 nan 0.000 0.484 150 I N 0.216 120.837 120.570 0.084 0.000 2.163 150 I HA -0.192 3.975 4.170 -0.004 0.000 0.240 150 I C 2.233 178.349 176.117 -0.002 0.000 1.081 150 I CA 1.583 62.908 61.300 0.041 0.000 1.353 150 I CB -0.566 37.496 38.000 0.103 0.000 1.054 150 I HN 0.179 nan 8.210 nan 0.000 0.407 151 L N 0.451 121.724 121.223 0.083 0.000 1.997 151 L HA -0.217 4.120 4.340 -0.004 0.000 0.216 151 L C -0.392 176.588 176.870 0.182 0.000 1.074 151 L CA 2.262 57.200 54.840 0.162 0.000 0.763 151 L CB -1.294 40.940 42.059 0.291 0.000 0.890 151 L HN 0.187 nan 8.230 nan 0.000 0.434 152 P HA -0.116 nan 4.420 nan 0.000 0.221 152 P C 1.609 178.868 177.300 -0.069 0.000 1.150 152 P CA 1.503 64.606 63.100 0.005 0.000 0.800 152 P CB -0.031 31.414 31.700 -0.425 0.000 0.787 153 V N -2.211 117.649 119.914 -0.091 0.000 2.788 153 V HA -0.018 4.100 4.120 -0.004 0.000 0.251 153 V C 2.234 178.236 176.094 -0.154 0.000 1.068 153 V CA 1.413 63.646 62.300 -0.113 0.000 1.090 153 V CB -1.257 30.506 31.823 -0.100 0.000 0.710 153 V HN -0.007 nan 8.190 nan 0.000 0.467 154 K N -0.103 120.143 120.400 -0.256 0.000 2.116 154 K HA 0.073 4.390 4.320 -0.004 0.000 0.203 154 K C 0.549 176.825 176.600 -0.540 0.000 1.052 154 K CA 1.094 57.076 56.287 -0.509 0.000 0.952 154 K CB 0.032 32.015 32.500 -0.862 0.000 0.729 154 K HN 0.496 nan 8.250 nan 0.000 0.446 155 F N 0.888 120.878 119.950 0.067 0.000 2.664 155 F HA 0.358 4.882 4.527 -0.005 0.000 0.322 155 F C -2.161 173.708 175.800 0.116 0.000 1.324 155 F CA -2.824 55.225 58.000 0.082 0.000 1.154 155 F CB 1.052 40.125 39.000 0.122 0.000 1.236 155 F HN -0.012 nan 8.300 nan 0.000 0.532 156 P HA -0.237 nan 4.420 nan 0.000 0.218 156 P C 1.600 179.003 177.300 0.172 0.000 1.147 156 P CA 1.731 64.866 63.100 0.058 0.000 0.827 156 P CB 0.044 31.657 31.700 -0.146 0.000 0.778 157 H N -1.137 118.075 119.070 0.237 0.000 2.389 157 H HA 0.029 4.582 4.556 -0.004 0.000 0.299 157 H C 1.879 177.283 175.328 0.126 0.000 1.081 157 H CA 0.900 57.046 56.048 0.163 0.000 1.345 157 H CB -1.029 28.800 29.762 0.112 0.000 1.393 157 H HN 0.188 nan 8.280 nan 0.000 0.520 158 L N 0.067 121.423 121.223 0.221 0.000 2.556 158 L HA -0.146 4.191 4.340 -0.004 0.000 0.230 158 L C 0.341 177.009 176.870 -0.336 0.000 1.163 158 L CA 0.719 55.508 54.840 -0.086 0.000 0.819 158 L CB -0.489 41.452 42.059 -0.198 0.000 0.939 158 L HN 0.052 nan 8.230 nan 0.000 0.452 159 F N 0.193 120.205 119.950 0.103 0.000 2.701 159 F HA 0.260 4.784 4.527 -0.005 0.000 0.315 159 F C 0.831 176.672 175.800 0.069 0.000 1.277 159 F CA -0.731 57.314 58.000 0.076 0.000 1.180 159 F CB -0.078 38.961 39.000 0.066 0.000 1.273 159 F HN -0.193 nan 8.300 nan 0.000 0.532 160 K N 0.197 120.673 120.400 0.126 0.000 2.120 160 K HA 0.321 4.638 4.320 -0.004 0.000 0.245 160 K C 0.795 177.447 176.600 0.086 0.000 1.024 160 K CA -0.355 55.995 56.287 0.104 0.000 0.906 160 K CB 0.447 32.984 32.500 0.061 0.000 1.051 160 K HN 0.466 nan 8.250 nan 0.000 0.491 161 G N 1.722 110.563 108.800 0.070 0.000 2.635 161 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.264 161 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.264 161 G C 0.562 175.494 174.900 0.053 0.000 0.583 161 G CA 0.724 45.858 45.100 0.056 0.000 1.071 161 G HN 0.823 nan 8.290 nan 0.000 0.270 162 N N -0.525 118.209 118.700 0.057 0.000 2.955 162 N HA -0.208 4.530 4.740 -0.004 0.000 0.230 162 N C 0.919 176.471 175.510 0.071 0.000 0.891 162 N CA 1.688 54.770 53.050 0.053 0.000 1.002 162 N CB -0.301 38.207 38.487 0.035 0.000 1.063 162 N HN 0.728 nan 8.380 nan 0.000 0.601 163 R N 1.484 122.042 120.500 0.097 0.000 2.505 163 R HA 0.322 4.660 4.340 -0.004 0.000 0.284 163 R C -0.315 176.162 176.300 0.295 0.000 1.324 163 R CA 0.086 56.265 56.100 0.132 0.000 1.432 163 R CB 0.274 30.593 30.300 0.031 0.000 1.107 163 R HN 0.172 nan 8.270 nan 0.000 0.587 164 K N 3.530 124.080 120.400 0.249 0.000 2.172 164 K HA 0.389 4.706 4.320 -0.004 0.000 0.276 164 K C -2.313 174.402 176.600 0.191 0.000 1.013 164 K CA -1.668 54.749 56.287 0.218 0.000 0.913 164 K CB 0.316 32.874 32.500 0.096 0.000 1.055 164 K HN 0.397 nan 8.250 nan 0.000 0.461 165 P HA 0.098 nan 4.420 nan 0.000 0.271 165 P C -0.098 177.149 177.300 -0.088 0.000 1.244 165 P CA 0.062 62.966 63.100 -0.327 0.000 0.793 165 P CB 0.408 31.593 31.700 -0.857 0.000 0.984 166 T N -2.267 112.263 114.554 -0.040 0.000 2.781 166 T HA 0.366 4.714 4.350 -0.004 0.000 0.305 166 T C 0.198 174.883 174.700 -0.024 0.000 1.001 166 T CA -0.575 61.525 62.100 -0.000 0.000 0.950 166 T CB -0.354 68.548 68.868 0.056 0.000 0.955 166 T HN 0.201 nan 8.240 nan 0.000 0.471 167 S N 2.540 118.211 115.700 -0.048 0.000 2.584 167 S HA 0.675 5.143 4.470 -0.004 0.000 0.273 167 S C 0.874 175.417 174.600 -0.094 0.000 1.311 167 S CA 0.240 58.404 58.200 -0.060 0.000 1.034 167 S CB 0.559 63.720 63.200 -0.066 0.000 0.939 167 S HN 1.693 nan 8.310 nan 0.000 0.513 168 G N 2.339 111.072 108.800 -0.113 0.000 2.929 168 G HA2 -0.150 3.807 3.960 -0.004 0.000 0.335 168 G HA3 -0.150 3.807 3.960 -0.004 0.000 0.335 168 G C -0.763 174.141 174.900 0.007 0.000 1.054 168 G CA -0.760 44.164 45.100 -0.293 0.000 1.067 168 G HN 0.616 nan 8.290 nan 0.000 0.472 169 I N 2.286 123.021 120.570 0.276 0.000 2.406 169 I HA 0.495 4.662 4.170 -0.004 0.000 0.290 169 I C 0.106 176.567 176.117 0.573 0.000 0.999 169 I CA -1.171 60.364 61.300 0.391 0.000 1.124 169 I CB 1.798 39.949 38.000 0.251 0.000 1.289 169 I HN 0.416 nan 8.210 nan 0.000 0.441 170 L N 7.950 129.456 121.223 0.473 0.000 2.282 170 L HA 0.500 4.838 4.340 -0.004 0.000 0.288 170 L C -1.066 175.915 176.870 0.185 0.000 1.033 170 L CA -0.051 54.884 54.840 0.159 0.000 0.807 170 L CB 0.962 43.048 42.059 0.046 0.000 1.209 170 L HN 0.446 nan 8.230 nan 0.000 0.423 171 L N 7.213 128.499 121.223 0.105 0.000 2.276 171 L HA 0.431 4.768 4.340 -0.004 0.000 0.286 171 L C -1.129 175.766 176.870 0.043 0.000 1.024 171 L CA -0.749 54.138 54.840 0.078 0.000 0.826 171 L CB 0.667 42.797 42.059 0.119 0.000 1.211 171 L HN 0.703 nan 8.230 nan 0.000 0.422 172 Y N 1.505 121.755 120.300 -0.083 0.000 2.462 172 Y HA 0.959 5.506 4.550 -0.004 0.000 0.346 172 Y C -0.078 175.759 175.900 -0.104 0.000 0.976 172 Y CA -0.921 57.091 58.100 -0.147 0.000 1.044 172 Y CB 2.216 40.514 38.460 -0.270 0.000 1.230 172 Y HN 0.542 nan 8.280 nan 0.000 0.455 173 G N 1.726 110.470 108.800 -0.093 0.000 2.328 173 G HA2 0.399 4.356 3.960 -0.004 0.000 0.295 173 G HA3 0.399 4.356 3.960 -0.004 0.000 0.295 173 G C -3.541 171.327 174.900 -0.053 0.000 1.413 173 G CA -1.419 43.582 45.100 -0.165 0.000 0.817 173 G HN 0.500 nan 8.290 nan 0.000 0.546 174 P HA 0.224 nan 4.420 nan 0.000 0.267 174 P C -2.481 174.802 177.300 -0.027 0.000 1.200 174 P CA -0.746 62.363 63.100 0.014 0.000 0.772 174 P CB 0.281 32.003 31.700 0.037 0.000 0.855 175 P HA -0.019 nan 4.420 nan 0.000 0.269 175 P C 0.860 178.145 177.300 -0.025 0.000 1.215 175 P CA 0.879 63.965 63.100 -0.023 0.000 0.780 175 P CB 0.016 31.706 31.700 -0.016 0.000 0.898 176 G N 1.758 110.543 108.800 -0.024 0.000 2.159 176 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.256 176 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.256 176 G C 0.648 175.528 174.900 -0.033 0.000 0.977 176 G CA 0.536 45.619 45.100 -0.027 0.000 0.652 176 G HN 0.698 nan 8.290 nan 0.000 0.531 177 T N -1.405 113.125 114.554 -0.040 0.000 3.129 177 T HA 0.433 4.781 4.350 -0.004 0.000 0.251 177 T C 2.035 176.715 174.700 -0.032 0.000 1.117 177 T CA 1.042 63.111 62.100 -0.052 0.000 1.034 177 T CB 0.331 69.141 68.868 -0.098 0.000 0.968 177 T HN 2.112 nan 8.240 nan 0.000 0.526 178 G N 2.428 111.218 108.800 -0.017 0.000 2.338 178 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.296 178 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.296 178 G C 0.698 175.632 174.900 0.056 0.000 1.040 178 G CA 0.557 45.663 45.100 0.009 0.000 1.004 178 G HN 0.558 nan 8.290 nan 0.000 0.509 179 K N 0.356 120.791 120.400 0.058 0.000 2.074 179 K HA -0.172 4.145 4.320 -0.004 0.000 0.209 179 K C 2.959 179.592 176.600 0.056 0.000 1.048 179 K CA 1.869 58.205 56.287 0.081 0.000 0.926 179 K CB -0.268 32.309 32.500 0.127 0.000 0.713 179 K HN 0.735 nan 8.250 nan 0.000 0.444 180 S N 0.500 116.243 115.700 0.072 0.000 2.383 180 S HA -0.248 4.219 4.470 -0.004 0.000 0.229 180 S C 2.021 176.486 174.600 -0.226 0.000 1.030 180 S CA 1.036 59.083 58.200 -0.255 0.000 1.002 180 S CB -0.591 62.638 63.200 0.048 0.000 0.829 180 S HN 0.338 nan 8.310 nan 0.000 0.467 181 Y N 2.043 122.228 120.300 -0.191 0.000 2.070 181 Y HA -0.024 4.524 4.550 -0.005 0.000 0.280 181 Y C 2.369 178.172 175.900 -0.163 0.000 1.148 181 Y CA 1.412 59.398 58.100 -0.190 0.000 1.125 181 Y CB -0.764 37.628 38.460 -0.112 0.000 0.975 181 Y HN 0.273 nan 8.280 nan 0.000 0.492 182 L N -0.541 120.680 121.223 -0.002 0.000 2.129 182 L HA -0.273 4.064 4.340 -0.004 0.000 0.212 182 L C 2.324 179.194 176.870 -0.000 0.000 1.087 182 L CA 1.780 56.629 54.840 0.016 0.000 0.757 182 L CB -0.799 41.301 42.059 0.068 0.000 0.896 182 L HN 0.417 nan 8.230 nan 0.000 0.434 183 A N -0.317 122.444 122.820 -0.099 0.000 1.897 183 A HA -0.198 4.119 4.320 -0.004 0.000 0.215 183 A C 2.212 179.803 177.584 0.011 0.000 1.181 183 A CA 1.328 53.336 52.037 -0.048 0.000 0.620 183 A CB -0.282 18.522 19.000 -0.327 0.000 0.821 183 A HN 0.374 nan 8.150 nan 0.000 0.443 184 K N -0.095 120.140 120.400 -0.274 0.000 2.147 184 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 184 K C 2.249 178.614 176.600 -0.392 0.000 1.049 184 K CA 1.052 56.989 56.287 -0.584 0.000 0.936 184 K CB -0.310 31.651 32.500 -0.899 0.000 0.722 184 K HN 0.448 nan 8.250 nan 0.000 0.446 185 A N 1.108 123.700 122.820 -0.380 0.000 1.902 185 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 185 A C 2.388 179.631 177.584 -0.568 0.000 1.181 185 A CA 1.351 53.125 52.037 -0.437 0.000 0.623 185 A CB -0.649 18.234 19.000 -0.194 0.000 0.818 185 A HN 0.055 nan 8.150 nan 0.000 0.443 186 V N -0.069 119.695 119.914 -0.251 0.000 2.220 186 V HA -0.281 3.837 4.120 -0.004 0.000 0.246 186 V C 3.079 179.050 176.094 -0.206 0.000 1.049 186 V CA 2.086 64.287 62.300 -0.166 0.000 1.003 186 V CB -1.443 30.451 31.823 0.118 0.000 0.634 186 V HN 0.654 nan 8.190 nan 0.000 0.444 187 A N -0.115 122.663 122.820 -0.070 0.000 1.894 187 A HA -0.364 3.954 4.320 -0.004 0.000 0.220 187 A C 2.327 179.822 177.584 -0.147 0.000 1.237 187 A CA 3.348 55.370 52.037 -0.023 0.000 0.660 187 A CB -1.462 17.638 19.000 0.166 0.000 0.835 187 A HN 0.567 nan 8.150 nan 0.000 0.461 188 T N 0.010 114.415 114.554 -0.248 0.000 2.502 188 T HA -0.167 4.180 4.350 -0.004 0.000 0.258 188 T C 1.618 176.117 174.700 -0.335 0.000 1.146 188 T CA 1.419 63.345 62.100 -0.290 0.000 1.208 188 T CB -0.561 68.093 68.868 -0.357 0.000 0.864 188 T HN 0.524 nan 8.240 nan 0.000 0.402 189 E N 1.473 121.350 120.200 -0.539 0.000 2.433 189 E HA -0.164 4.184 4.350 -0.004 0.000 0.209 189 E C 1.005 177.423 176.600 -0.304 0.000 1.065 189 E CA 1.066 57.122 56.400 -0.573 0.000 0.863 189 E CB -0.400 28.630 29.700 -1.117 0.000 0.772 189 E HN 0.591 nan 8.360 nan 0.000 0.524 190 A N -0.405 122.278 122.820 -0.228 0.000 2.992 190 A HA 0.375 4.692 4.320 -0.004 0.000 0.263 190 A C 0.276 177.791 177.584 -0.114 0.000 0.928 190 A CA 0.244 52.197 52.037 -0.139 0.000 1.061 190 A CB -1.064 17.880 19.000 -0.094 0.000 1.173 190 A HN 0.201 nan 8.150 nan 0.000 0.482 191 N N 0.133 118.759 118.700 -0.124 0.000 2.594 191 N HA 0.096 4.833 4.740 -0.004 0.000 0.331 191 N C 0.007 175.477 175.510 -0.065 0.000 1.147 191 N CA 1.540 54.532 53.050 -0.095 0.000 0.757 191 N CB -0.624 37.813 38.487 -0.083 0.000 1.015 191 N HN 0.906 nan 8.380 nan 0.000 0.574 192 S N -0.696 114.974 115.700 -0.049 0.000 2.537 192 S HA 0.689 5.156 4.470 -0.004 0.000 0.271 192 S C -0.013 174.597 174.600 0.017 0.000 1.148 192 S CA -0.083 58.112 58.200 -0.009 0.000 0.868 192 S CB 1.483 64.681 63.200 -0.004 0.000 1.115 192 S HN 1.369 nan 8.310 nan 0.000 0.461 193 T N 0.700 115.287 114.554 0.056 0.000 2.794 193 T HA 0.585 4.932 4.350 -0.004 0.000 0.296 193 T C -0.194 174.539 174.700 0.055 0.000 0.949 193 T CA -0.295 61.824 62.100 0.031 0.000 1.101 193 T CB -0.040 68.867 68.868 0.064 0.000 0.905 193 T HN 0.326 nan 8.240 nan 0.000 0.516 194 F N 2.898 122.715 119.950 -0.222 0.000 2.444 194 F HA 0.554 5.079 4.527 -0.004 0.000 0.331 194 F C -0.576 174.970 175.800 -0.423 0.000 1.167 194 F CA -0.992 56.895 58.000 -0.188 0.000 1.262 194 F CB 0.576 39.454 39.000 -0.204 0.000 1.196 194 F HN 0.627 nan 8.300 nan 0.000 0.583 195 F N 3.446 123.127 119.950 -0.448 0.000 3.228 195 F HA 0.190 4.714 4.527 -0.004 0.000 0.385 195 F C -0.034 175.582 175.800 -0.306 0.000 1.247 195 F CA -0.624 57.229 58.000 -0.245 0.000 1.211 195 F CB 0.896 39.750 39.000 -0.243 0.000 1.719 195 F HN 0.453 nan 8.300 nan 0.000 0.630 196 S N 1.974 117.695 115.700 0.035 0.000 2.671 196 S HA 0.867 5.334 4.470 -0.004 0.000 0.272 196 S C -0.531 174.132 174.600 0.105 0.000 1.174 196 S CA -0.285 58.025 58.200 0.183 0.000 1.004 196 S CB 2.030 65.532 63.200 0.503 0.000 1.077 196 S HN 1.055 nan 8.310 nan 0.000 0.553 197 V N 0.416 120.386 119.914 0.093 0.000 2.825 197 V HA 0.393 4.510 4.120 -0.004 0.000 0.250 197 V C -0.823 175.272 176.094 0.001 0.000 1.755 197 V CA -0.073 62.239 62.300 0.020 0.000 0.875 197 V CB 1.126 32.934 31.823 -0.026 0.000 1.280 197 V HN 1.203 nan 8.190 nan 0.000 0.477 198 S N 4.468 120.186 115.700 0.030 0.000 2.416 198 S HA 0.328 4.795 4.470 -0.004 0.000 0.287 198 S C 1.381 175.991 174.600 0.016 0.000 1.139 198 S CA 0.643 58.860 58.200 0.028 0.000 1.058 198 S CB 1.222 64.464 63.200 0.070 0.000 0.967 198 S HN 1.313 nan 8.310 nan 0.000 0.495 199 S N 4.203 119.889 115.700 -0.024 0.000 2.387 199 S HA -0.114 4.353 4.470 -0.004 0.000 0.230 199 S C 2.103 176.713 174.600 0.016 0.000 1.035 199 S CA 1.987 60.178 58.200 -0.015 0.000 1.014 199 S CB -0.388 62.781 63.200 -0.051 0.000 0.836 199 S HN 0.816 nan 8.310 nan 0.000 0.466 200 S N 1.360 117.070 115.700 0.016 0.000 2.378 200 S HA -0.161 4.306 4.470 -0.004 0.000 0.221 200 S C 1.539 176.180 174.600 0.069 0.000 1.037 200 S CA 1.774 59.992 58.200 0.031 0.000 1.069 200 S CB -0.828 62.389 63.200 0.028 0.000 1.006 200 S HN 0.620 nan 8.310 nan 0.000 0.423 201 D N 1.149 121.614 120.400 0.108 0.000 2.158 201 D HA -0.103 4.535 4.640 -0.004 0.000 0.197 201 D C 1.659 178.104 176.300 0.242 0.000 0.995 201 D CA 0.579 54.700 54.000 0.202 0.000 0.846 201 D CB -0.507 40.476 40.800 0.305 0.000 0.941 201 D HN 0.146 nan 8.370 nan 0.000 0.456 202 L N -0.051 121.269 121.223 0.162 0.000 2.447 202 L HA -0.107 4.231 4.340 -0.004 0.000 0.225 202 L C 1.685 178.629 176.870 0.122 0.000 1.148 202 L CA 1.013 55.937 54.840 0.139 0.000 0.808 202 L CB 0.215 42.313 42.059 0.064 0.000 0.928 202 L HN -0.033 nan 8.230 nan 0.000 0.448 203 V N -3.279 116.694 119.914 0.098 0.000 3.612 203 V HA 0.315 4.433 4.120 -0.004 0.000 0.268 203 V C 1.781 177.910 176.094 0.059 0.000 1.365 203 V CA 0.845 63.185 62.300 0.067 0.000 1.044 203 V CB -0.052 31.794 31.823 0.039 0.000 0.820 203 V HN 0.416 nan 8.190 nan 0.000 0.444 204 S N 1.309 117.050 115.700 0.067 0.000 2.967 204 S HA 0.354 4.822 4.470 -0.004 0.000 0.167 204 S C 1.808 176.410 174.600 0.003 0.000 0.696 204 S CA 0.675 58.893 58.200 0.030 0.000 0.874 204 S CB -0.561 62.651 63.200 0.021 0.000 0.718 204 S HN 0.267 nan 8.310 nan 0.000 0.634 205 K N -0.258 120.121 120.400 -0.035 0.000 2.675 205 K HA 0.123 4.440 4.320 -0.004 0.000 0.194 205 K C 0.326 176.640 176.600 -0.476 0.000 1.029 205 K CA 1.111 57.252 56.287 -0.244 0.000 0.980 205 K CB -1.381 30.965 32.500 -0.255 0.000 0.803 205 K HN 0.764 nan 8.250 nan 0.000 0.493 206 W N -3.061 118.245 121.300 0.010 0.000 0.803 206 W HA 0.214 4.871 4.660 -0.005 0.000 0.155 206 W C 1.194 177.720 176.519 0.011 0.000 0.662 206 W CA -0.386 56.967 57.345 0.012 0.000 0.664 206 W CB -0.147 29.323 29.460 0.016 0.000 0.754 206 W HN 0.133 nan 8.180 nan 0.000 0.378 207 M N 1.050 120.757 119.600 0.179 0.000 2.331 207 M HA -0.029 4.449 4.480 -0.004 0.000 0.260 207 M C 1.686 178.051 176.300 0.108 0.000 1.072 207 M CA 2.483 57.854 55.300 0.119 0.000 1.065 207 M CB -0.741 31.898 32.600 0.066 0.000 1.392 207 M HN 0.091 nan 8.290 nan 0.000 0.427 208 G N -0.696 108.177 108.800 0.122 0.000 2.464 208 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.214 208 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.214 208 G C 1.021 175.990 174.900 0.115 0.000 1.218 208 G CA 0.832 45.993 45.100 0.102 0.000 0.794 208 G HN 0.612 nan 8.290 nan 0.000 0.542 209 E N 0.923 121.226 120.200 0.172 0.000 2.705 209 E HA 0.593 4.940 4.350 -0.004 0.000 0.272 209 E C 1.815 178.469 176.600 0.089 0.000 1.528 209 E CA 1.162 57.639 56.400 0.128 0.000 1.750 209 E CB -1.167 28.628 29.700 0.159 0.000 1.439 209 E HN 0.650 nan 8.360 nan 0.000 0.449 210 S N 0.695 116.445 115.700 0.083 0.000 2.343 210 S HA 0.059 4.526 4.470 -0.004 0.000 0.212 210 S C 2.367 176.985 174.600 0.030 0.000 1.033 210 S CA 1.806 60.041 58.200 0.059 0.000 1.004 210 S CB -0.648 62.587 63.200 0.058 0.000 0.977 210 S HN 0.906 nan 8.310 nan 0.000 0.427 211 E N 0.730 120.943 120.200 0.023 0.000 2.187 211 E HA -0.164 4.184 4.350 -0.004 0.000 0.199 211 E C 2.213 178.815 176.600 0.003 0.000 1.004 211 E CA 2.946 59.349 56.400 0.006 0.000 0.813 211 E CB -1.799 27.902 29.700 0.001 0.000 0.736 211 E HN 0.920 nan 8.360 nan 0.000 0.468 212 K N -0.308 120.098 120.400 0.009 0.000 1.964 212 K HA 0.262 4.579 4.320 -0.004 0.000 0.218 212 K C 2.890 179.485 176.600 -0.008 0.000 1.043 212 K CA 2.739 59.027 56.287 0.002 0.000 0.966 212 K CB -1.744 30.761 32.500 0.008 0.000 0.739 212 K HN 1.261 nan 8.250 nan 0.000 0.443 213 L N 0.821 122.026 121.223 -0.029 0.000 2.123 213 L HA -0.199 4.138 4.340 -0.004 0.000 0.217 213 L C 2.920 179.783 176.870 -0.012 0.000 1.081 213 L CA 3.161 57.963 54.840 -0.063 0.000 0.772 213 L CB -1.878 40.099 42.059 -0.138 0.000 0.890 213 L HN 0.431 nan 8.230 nan 0.000 0.437 214 V N -1.027 118.900 119.914 0.021 0.000 2.237 214 V HA -0.321 3.796 4.120 -0.004 0.000 0.245 214 V C 2.697 178.868 176.094 0.128 0.000 1.046 214 V CA 2.323 64.677 62.300 0.090 0.000 1.007 214 V CB -0.859 30.997 31.823 0.054 0.000 0.638 214 V HN 0.742 nan 8.190 nan 0.000 0.445 215 K N -0.429 119.996 120.400 0.042 0.000 2.103 215 K HA -0.242 4.075 4.320 -0.004 0.000 0.207 215 K C 2.297 178.924 176.600 0.044 0.000 1.048 215 K CA 1.671 57.974 56.287 0.027 0.000 0.930 215 K CB -0.202 32.291 32.500 -0.010 0.000 0.716 215 K HN 0.570 nan 8.250 nan 0.000 0.444 216 Q N 0.515 120.326 119.800 0.018 0.000 2.016 216 Q HA -0.164 4.173 4.340 -0.004 0.000 0.200 216 Q C 2.253 178.231 176.000 -0.037 0.000 0.978 216 Q CA 1.218 57.013 55.803 -0.013 0.000 0.833 216 Q CB -0.221 28.499 28.738 -0.030 0.000 0.895 216 Q HN 0.210 nan 8.270 nan 0.000 0.427 217 L N 0.017 121.226 121.223 -0.023 0.000 1.990 217 L HA -0.205 4.132 4.340 -0.004 0.000 0.213 217 L C 1.978 178.694 176.870 -0.256 0.000 1.072 217 L CA 1.836 56.610 54.840 -0.111 0.000 0.755 217 L CB -0.513 41.506 42.059 -0.066 0.000 0.889 217 L HN 0.077 nan 8.230 nan 0.000 0.432 218 F N -0.079 119.767 119.950 -0.174 0.000 2.146 218 F HA -0.101 4.424 4.527 -0.004 0.000 0.298 218 F C 2.502 178.172 175.800 -0.217 0.000 1.096 218 F CA 1.410 59.296 58.000 -0.191 0.000 1.275 218 F CB -1.157 37.766 39.000 -0.128 0.000 1.008 218 F HN 0.236 nan 8.300 nan 0.000 0.480 219 A N 0.068 122.888 122.820 0.001 0.000 1.849 219 A HA -0.301 4.016 4.320 -0.004 0.000 0.217 219 A C 2.294 179.780 177.584 -0.163 0.000 1.202 219 A CA 2.069 54.071 52.037 -0.058 0.000 0.629 219 A CB -1.082 17.896 19.000 -0.037 0.000 0.834 219 A HN 0.384 nan 8.150 nan 0.000 0.447 220 M N -0.683 118.785 119.600 -0.220 0.000 2.113 220 M HA -0.292 4.186 4.480 -0.004 0.000 0.255 220 M C 2.356 178.291 176.300 -0.609 0.000 1.073 220 M CA 2.173 57.287 55.300 -0.310 0.000 1.091 220 M CB -0.312 32.130 32.600 -0.263 0.000 1.309 220 M HN 0.505 nan 8.290 nan 0.000 0.407 221 A N -0.263 121.953 122.820 -1.007 0.000 1.858 221 A HA -0.229 4.089 4.320 -0.004 0.000 0.216 221 A C 2.108 179.436 177.584 -0.427 0.000 1.190 221 A CA 1.967 53.362 52.037 -1.069 0.000 0.617 221 A CB -0.893 17.530 19.000 -0.961 0.000 0.827 221 A HN 0.584 nan 8.150 nan 0.000 0.443 222 R N 0.623 120.949 120.500 -0.290 0.000 2.185 222 R HA -0.182 4.156 4.340 -0.004 0.000 0.247 222 R C 0.889 177.126 176.300 -0.105 0.000 1.159 222 R CA 1.737 57.754 56.100 -0.138 0.000 0.988 222 R CB -0.175 30.084 30.300 -0.069 0.000 0.871 222 R HN 0.830 nan 8.270 nan 0.000 0.458 223 E N -1.122 119.006 120.200 -0.121 0.000 2.511 223 E HA 0.082 4.429 4.350 -0.004 0.000 0.214 223 E C -0.342 176.237 176.600 -0.036 0.000 1.062 223 E CA -0.221 56.140 56.400 -0.065 0.000 1.213 223 E CB 0.298 29.967 29.700 -0.051 0.000 1.214 223 E HN 0.196 nan 8.360 nan 0.000 0.441 224 N N 1.484 120.165 118.700 -0.031 0.000 2.261 224 N HA 0.033 4.771 4.740 -0.004 0.000 0.241 224 N C -0.853 174.678 175.510 0.036 0.000 1.374 224 N CA -0.225 52.850 53.050 0.042 0.000 0.802 224 N CB 0.825 39.413 38.487 0.168 0.000 1.339 224 N HN 0.120 nan 8.380 nan 0.000 0.498 225 K N 2.603 122.999 120.400 -0.006 0.000 2.530 225 K HA 0.040 4.358 4.320 -0.004 0.000 0.280 225 K C -2.035 174.562 176.600 -0.004 0.000 1.004 225 K CA -0.274 56.006 56.287 -0.012 0.000 1.071 225 K CB 0.048 32.532 32.500 -0.026 0.000 0.876 225 K HN 0.129 nan 8.250 nan 0.000 0.487 226 P HA 0.068 nan 4.420 nan 0.000 0.278 226 P C -0.939 176.372 177.300 0.017 0.000 1.238 226 P CA -0.365 62.728 63.100 -0.012 0.000 0.794 226 P CB 1.189 32.873 31.700 -0.027 0.000 0.955 227 S N 1.245 116.951 115.700 0.010 0.000 2.565 227 S HA 0.662 5.129 4.470 -0.004 0.000 0.269 227 S C -0.823 173.783 174.600 0.010 0.000 1.153 227 S CA -0.893 57.343 58.200 0.059 0.000 0.835 227 S CB 1.046 64.307 63.200 0.102 0.000 1.122 227 S HN 0.349 nan 8.310 nan 0.000 0.462 228 I N 1.567 122.156 120.570 0.032 0.000 2.418 228 I HA 0.410 4.577 4.170 -0.004 0.000 0.287 228 I C -0.989 175.044 176.117 -0.139 0.000 1.008 228 I CA -0.806 60.461 61.300 -0.055 0.000 1.104 228 I CB 1.627 39.602 38.000 -0.041 0.000 1.264 228 I HN 0.604 nan 8.210 nan 0.000 0.438 229 I N 6.437 126.896 120.570 -0.185 0.000 2.301 229 I HA 0.150 4.318 4.170 -0.004 0.000 0.292 229 I C -0.650 175.374 176.117 -0.155 0.000 1.046 229 I CA -0.312 60.827 61.300 -0.269 0.000 1.282 229 I CB 0.625 38.304 38.000 -0.536 0.000 1.409 229 I HN 0.409 nan 8.210 nan 0.000 0.484 230 F N 8.785 128.505 119.950 -0.383 0.000 2.313 230 F HA 0.481 5.005 4.527 -0.005 0.000 0.369 230 F C -0.124 175.614 175.800 -0.103 0.000 1.109 230 F CA -0.723 57.120 58.000 -0.262 0.000 1.132 230 F CB 0.408 39.143 39.000 -0.441 0.000 1.291 230 F HN 0.235 nan 8.300 nan 0.000 0.496 231 I N 5.735 125.990 120.570 -0.525 0.000 2.287 231 I HA 0.127 4.295 4.170 -0.004 0.000 0.290 231 I C -0.047 175.662 176.117 -0.680 0.000 1.069 231 I CA -0.411 60.635 61.300 -0.423 0.000 1.237 231 I CB 0.301 38.219 38.000 -0.137 0.000 1.418 231 I HN 0.433 nan 8.210 nan 0.000 0.481 232 D N 5.283 125.277 120.400 -0.676 0.000 2.313 232 D HA 0.130 4.768 4.640 -0.004 0.000 0.247 232 D C 0.115 176.273 176.300 -0.235 0.000 1.094 232 D CA 0.203 53.903 54.000 -0.500 0.000 0.925 232 D CB 0.916 41.594 40.800 -0.204 0.000 1.188 232 D HN 0.449 nan 8.370 nan 0.000 0.430 233 Q N 0.317 120.008 119.800 -0.181 0.000 2.463 233 Q HA -0.196 4.142 4.340 -0.004 0.000 0.299 233 Q C 1.188 177.101 176.000 -0.145 0.000 1.353 233 Q CA 0.665 56.385 55.803 -0.138 0.000 0.828 233 Q CB -2.121 26.567 28.738 -0.084 0.000 1.157 233 Q HN 0.421 nan 8.270 nan 0.000 0.436 234 V N -2.018 117.784 119.914 -0.187 0.000 2.688 234 V HA -0.294 3.824 4.120 -0.004 0.000 0.256 234 V C 1.884 177.901 176.094 -0.128 0.000 1.084 234 V CA 2.133 64.338 62.300 -0.158 0.000 1.103 234 V CB -0.405 31.280 31.823 -0.229 0.000 0.688 234 V HN 0.653 nan 8.190 nan 0.000 0.480 235 D N 1.716 122.021 120.400 -0.158 0.000 2.219 235 D HA -0.153 4.484 4.640 -0.004 0.000 0.205 235 D C 2.036 178.282 176.300 -0.091 0.000 0.970 235 D CA 1.478 55.393 54.000 -0.143 0.000 0.851 235 D CB -0.086 40.585 40.800 -0.214 0.000 0.943 235 D HN 0.620 nan 8.370 nan 0.000 0.488 236 A N 1.291 124.063 122.820 -0.081 0.000 2.024 236 A HA -0.081 4.236 4.320 -0.004 0.000 0.220 236 A C 2.147 179.717 177.584 -0.024 0.000 1.164 236 A CA 0.558 52.567 52.037 -0.047 0.000 0.643 236 A CB -0.856 18.120 19.000 -0.039 0.000 0.806 236 A HN 0.323 nan 8.150 nan 0.000 0.451 237 L N 0.396 121.605 121.223 -0.023 0.000 2.919 237 L HA 0.217 4.554 4.340 -0.004 0.000 0.242 237 L C 0.503 177.374 176.870 0.001 0.000 1.366 237 L CA -0.102 54.736 54.840 -0.004 0.000 1.212 237 L CB -1.017 41.043 42.059 0.002 0.000 1.604 237 L HN 0.291 nan 8.230 nan 0.000 0.433 249 S N -0.196 115.513 115.700 0.014 0.000 2.501 249 S HA 0.122 4.589 4.470 -0.004 0.000 0.220 249 S C 2.122 176.729 174.600 0.012 0.000 0.997 249 S CA 1.225 59.434 58.200 0.015 0.000 0.919 249 S CB -0.112 63.097 63.200 0.015 0.000 0.778 249 S HN 1.182 nan 8.310 nan 0.000 0.523 250 R N 1.194 121.700 120.500 0.010 0.000 2.357 250 R HA 0.142 4.479 4.340 -0.004 0.000 0.202 250 R C 1.944 178.247 176.300 0.004 0.000 1.047 250 R CA 1.319 57.424 56.100 0.008 0.000 1.034 250 R CB -1.611 28.694 30.300 0.008 0.000 0.875 250 R HN 0.503 nan 8.270 nan 0.000 0.473 251 R N -0.132 120.371 120.500 0.005 0.000 2.290 251 R HA 0.383 4.720 4.340 -0.004 0.000 0.197 251 R C 1.777 178.077 176.300 -0.001 0.000 0.913 251 R CA 1.057 57.158 56.100 0.002 0.000 1.040 251 R CB -0.300 30.002 30.300 0.005 0.000 0.992 251 R HN 0.466 nan 8.270 nan 0.000 0.500 252 I N 0.147 120.719 120.570 0.004 0.000 3.708 252 I HA 0.189 4.356 4.170 -0.004 0.000 0.302 252 I C 2.777 178.893 176.117 -0.001 0.000 1.255 252 I CA 1.077 62.380 61.300 0.004 0.000 1.362 252 I CB 0.727 38.736 38.000 0.015 0.000 1.100 252 I HN 0.316 nan 8.210 nan 0.000 0.434 253 K N 0.450 120.852 120.400 0.002 0.000 2.097 253 K HA -0.089 4.229 4.320 -0.004 0.000 0.205 253 K C 2.095 178.688 176.600 -0.011 0.000 1.050 253 K CA 2.227 58.516 56.287 0.004 0.000 0.938 253 K CB -1.738 30.769 32.500 0.011 0.000 0.718 253 K HN 0.359 nan 8.250 nan 0.000 0.442 254 T N 0.391 114.934 114.554 -0.019 0.000 2.777 254 T HA -0.104 4.243 4.350 -0.004 0.000 0.266 254 T C 2.003 176.666 174.700 -0.062 0.000 1.040 254 T CA 1.365 63.444 62.100 -0.034 0.000 1.141 254 T CB -0.212 68.639 68.868 -0.028 0.000 0.868 254 T HN 0.657 nan 8.240 nan 0.000 0.444 255 E N 1.177 121.340 120.200 -0.061 0.000 2.130 255 E HA -0.098 4.249 4.350 -0.004 0.000 0.196 255 E C 1.954 178.457 176.600 -0.161 0.000 0.998 255 E CA 0.959 57.302 56.400 -0.095 0.000 0.806 255 E CB -0.610 29.049 29.700 -0.067 0.000 0.738 255 E HN 0.419 nan 8.360 nan 0.000 0.459 256 L N -0.294 120.855 121.223 -0.123 0.000 1.988 256 L HA -0.154 4.184 4.340 -0.004 0.000 0.207 256 L C 2.400 179.153 176.870 -0.196 0.000 1.071 256 L CA 1.294 56.036 54.840 -0.164 0.000 0.744 256 L CB -0.341 41.700 42.059 -0.030 0.000 0.893 256 L HN 0.275 nan 8.230 nan 0.000 0.433 257 L N -0.875 120.283 121.223 -0.109 0.000 2.043 257 L HA -0.276 4.062 4.340 -0.004 0.000 0.212 257 L C 2.493 179.280 176.870 -0.139 0.000 1.075 257 L CA 1.185 55.966 54.840 -0.099 0.000 0.752 257 L CB -0.635 41.392 42.059 -0.054 0.000 0.891 257 L HN 0.169 nan 8.230 nan 0.000 0.432 258 V N -0.790 119.036 119.914 -0.146 0.000 2.392 258 V HA -0.277 3.840 4.120 -0.004 0.000 0.249 258 V C 2.540 178.502 176.094 -0.221 0.000 1.059 258 V CA 1.534 63.744 62.300 -0.149 0.000 1.051 258 V CB -0.513 31.234 31.823 -0.128 0.000 0.658 258 V HN 0.480 nan 8.190 nan 0.000 0.455 259 Q N -0.732 118.848 119.800 -0.367 0.000 1.946 259 Q HA -0.081 4.257 4.340 -0.004 0.000 0.199 259 Q C 2.315 178.047 176.000 -0.447 0.000 0.979 259 Q CA 1.673 57.123 55.803 -0.589 0.000 0.834 259 Q CB -0.449 27.471 28.738 -1.363 0.000 0.899 259 Q HN 0.547 nan 8.270 nan 0.000 0.431 260 M N 1.264 120.610 119.600 -0.423 0.000 2.180 260 M HA -0.180 4.297 4.480 -0.004 0.000 0.260 260 M C 0.954 177.181 176.300 -0.122 0.000 1.071 260 M CA 1.244 56.441 55.300 -0.172 0.000 1.096 260 M CB -0.634 31.885 32.600 -0.135 0.000 1.276 260 M HN 0.096 nan 8.290 nan 0.000 0.426 261 N N 0.804 119.431 118.700 -0.122 0.000 2.747 261 N HA 0.050 4.788 4.740 -0.004 0.000 0.252 261 N C 0.493 175.955 175.510 -0.080 0.000 1.352 261 N CA 0.567 53.565 53.050 -0.087 0.000 0.960 261 N CB -0.454 37.990 38.487 -0.072 0.000 1.303 261 N HN 0.543 nan 8.380 nan 0.000 0.518 262 G N -2.118 106.631 108.800 -0.085 0.000 4.802 262 G HA2 0.369 4.326 3.960 -0.004 0.000 0.238 262 G HA3 0.369 4.326 3.960 -0.004 0.000 0.238 262 G C 0.047 174.918 174.900 -0.049 0.000 0.974 262 G CA 0.284 45.341 45.100 -0.071 0.000 0.798 262 G HN 0.315 nan 8.290 nan 0.000 0.301 268 Q N -0.150 119.632 119.800 -0.030 0.000 3.244 268 Q HA 0.666 5.003 4.340 -0.004 0.000 0.249 268 Q C 0.523 176.496 176.000 -0.045 0.000 0.951 268 Q CA 0.258 56.032 55.803 -0.048 0.000 0.740 268 Q CB 0.256 28.959 28.738 -0.058 0.000 1.334 268 Q HN 2.339 nan 8.270 nan 0.000 0.448 269 G N -0.766 108.008 108.800 -0.042 0.000 2.532 269 G HA2 0.450 4.407 3.960 -0.004 0.000 0.198 269 G HA3 0.450 4.407 3.960 -0.004 0.000 0.198 269 G C -0.082 174.789 174.900 -0.048 0.000 1.301 269 G CA 0.706 45.780 45.100 -0.042 0.000 0.651 269 G HN 0.886 nan 8.290 nan 0.000 0.972 270 V N 2.163 122.047 119.914 -0.050 0.000 2.569 270 V HA 0.550 4.668 4.120 -0.004 0.000 0.301 270 V C -0.760 175.301 176.094 -0.055 0.000 1.044 270 V CA -0.833 61.427 62.300 -0.066 0.000 0.874 270 V CB 1.460 33.220 31.823 -0.106 0.000 1.002 270 V HN 0.473 nan 8.190 nan 0.000 0.424 271 L N 3.661 124.852 121.223 -0.053 0.000 2.334 271 L HA 0.929 5.266 4.340 -0.004 0.000 0.275 271 L C -0.404 176.447 176.870 -0.032 0.000 1.036 271 L CA -0.512 54.306 54.840 -0.036 0.000 0.807 271 L CB 1.736 43.781 42.059 -0.024 0.000 1.231 271 L HN 0.292 nan 8.230 nan 0.000 0.438 272 V N 4.243 124.151 119.914 -0.010 0.000 2.383 272 V HA 0.396 4.514 4.120 -0.004 0.000 0.275 272 V C 0.197 176.384 176.094 0.155 0.000 1.036 272 V CA -0.304 62.014 62.300 0.029 0.000 0.889 272 V CB 1.126 32.983 31.823 0.057 0.000 0.985 272 V HN 0.612 nan 8.190 nan 0.000 0.459 273 L N 4.888 126.233 121.223 0.205 0.000 2.296 273 L HA 0.743 5.081 4.340 -0.004 0.000 0.286 273 L C 0.634 177.677 176.870 0.287 0.000 1.023 273 L CA -0.203 54.836 54.840 0.331 0.000 0.812 273 L CB 1.638 43.924 42.059 0.378 0.000 1.223 273 L HN 0.747 nan 8.230 nan 0.000 0.421 274 G N 2.073 111.041 108.800 0.279 0.000 2.452 274 G HA2 0.742 4.699 3.960 -0.004 0.000 0.324 274 G HA3 0.742 4.699 3.960 -0.004 0.000 0.324 274 G C -1.202 173.588 174.900 -0.184 0.000 1.214 274 G CA -0.363 44.667 45.100 -0.117 0.000 0.947 274 G HN 0.703 nan 8.290 nan 0.000 0.478 275 A N 0.928 123.590 122.820 -0.264 0.000 2.374 275 A HA 0.936 5.253 4.320 -0.004 0.000 0.317 275 A C -0.310 177.170 177.584 -0.172 0.000 1.094 275 A CA -0.726 51.245 52.037 -0.110 0.000 0.765 275 A CB 2.328 21.391 19.000 0.105 0.000 1.268 275 A HN 1.036 nan 8.150 nan 0.000 0.438 276 T N 0.062 114.535 114.554 -0.135 0.000 2.932 276 T HA 0.389 4.736 4.350 -0.004 0.000 0.318 276 T C -0.485 174.118 174.700 -0.163 0.000 1.265 276 T CA -0.589 61.401 62.100 -0.184 0.000 1.036 276 T CB 0.998 69.701 68.868 -0.275 0.000 1.209 276 T HN 0.566 nan 8.240 nan 0.000 0.484 277 N N 2.236 120.819 118.700 -0.195 0.000 2.205 277 N HA 0.285 5.022 4.740 -0.004 0.000 0.201 277 N C -0.006 175.313 175.510 -0.319 0.000 1.128 277 N CA 0.246 53.194 53.050 -0.170 0.000 0.867 277 N CB 0.951 39.369 38.487 -0.114 0.000 0.996 277 N HN 0.570 nan 8.380 nan 0.000 0.503 278 I N 1.052 121.310 120.570 -0.521 0.000 2.925 278 I HA 0.223 4.390 4.170 -0.004 0.000 0.296 278 I C -1.934 173.525 176.117 -1.097 0.000 1.413 278 I CA -1.629 59.041 61.300 -1.051 0.000 0.932 278 I CB 1.931 39.407 38.000 -0.874 0.000 1.873 278 I HN -0.323 nan 8.210 nan 0.000 0.619 279 P HA -0.226 nan 4.420 nan 0.000 0.217 279 P C 1.492 178.466 177.300 -0.544 0.000 1.162 279 P CA 2.063 64.482 63.100 -1.134 0.000 0.901 279 P CB -0.066 30.370 31.700 -2.107 0.000 0.793 280 W N -0.820 120.456 121.300 -0.041 0.000 2.315 280 W HA -0.160 4.497 4.660 -0.005 0.000 0.323 280 W C 2.146 178.713 176.519 0.081 0.000 1.233 280 W CA 1.568 59.007 57.345 0.155 0.000 1.267 280 W CB -2.446 27.093 29.460 0.132 0.000 1.160 280 W HN 0.021 nan 8.180 nan 0.000 0.474 281 Q N 1.484 121.299 119.800 0.025 0.000 2.362 281 Q HA 0.271 4.609 4.340 -0.004 0.000 0.210 281 Q C 0.067 176.037 176.000 -0.050 0.000 0.924 281 Q CA 0.651 56.468 55.803 0.022 0.000 0.982 281 Q CB -1.438 27.278 28.738 -0.036 0.000 1.028 281 Q HN 0.323 nan 8.270 nan 0.000 0.482 282 L N 0.565 121.772 121.223 -0.027 0.000 2.309 282 L HA 0.470 4.807 4.340 -0.004 0.000 0.282 282 L C -0.355 176.539 176.870 0.041 0.000 1.036 282 L CA -1.159 53.663 54.840 -0.031 0.000 0.806 282 L CB 1.997 44.016 42.059 -0.066 0.000 1.220 282 L HN 0.440 nan 8.230 nan 0.000 0.429 283 D N 2.213 122.632 120.400 0.031 0.000 2.583 283 D HA -0.088 4.549 4.640 -0.004 0.000 0.232 283 D C 0.990 177.334 176.300 0.074 0.000 1.128 283 D CA 0.875 54.905 54.000 0.051 0.000 0.859 283 D CB 1.049 41.876 40.800 0.044 0.000 1.169 283 D HN 0.622 nan 8.370 nan 0.000 0.481 284 S N 2.235 117.977 115.700 0.070 0.000 2.419 284 S HA -0.147 4.321 4.470 -0.004 0.000 0.233 284 S C 1.661 176.304 174.600 0.071 0.000 1.016 284 S CA 1.081 59.324 58.200 0.071 0.000 0.974 284 S CB -0.216 63.016 63.200 0.053 0.000 0.786 284 S HN 0.624 nan 8.310 nan 0.000 0.492 285 A N 1.393 124.252 122.820 0.065 0.000 1.835 285 A HA 0.120 4.437 4.320 -0.004 0.000 0.213 285 A C 1.956 179.596 177.584 0.093 0.000 1.210 285 A CA 0.857 52.931 52.037 0.062 0.000 0.605 285 A CB -0.743 18.282 19.000 0.043 0.000 0.860 285 A HN 0.487 nan 8.150 nan 0.000 0.447 286 I N -0.178 120.459 120.570 0.112 0.000 2.194 286 I HA -0.331 3.836 4.170 -0.004 0.000 0.246 286 I C 2.725 179.029 176.117 0.313 0.000 1.093 286 I CA 1.979 63.392 61.300 0.188 0.000 1.355 286 I CB -0.447 37.658 38.000 0.174 0.000 1.046 286 I HN 0.453 nan 8.210 nan 0.000 0.413 287 R N 1.552 122.194 120.500 0.237 0.000 2.096 287 R HA -0.265 4.072 4.340 -0.004 0.000 0.240 287 R C 2.644 179.123 176.300 0.298 0.000 1.139 287 R CA 2.438 58.706 56.100 0.280 0.000 0.952 287 R CB -0.420 30.003 30.300 0.204 0.000 0.854 287 R HN 0.311 nan 8.270 nan 0.000 0.436 288 R N 0.183 120.793 120.500 0.183 0.000 2.200 288 R HA -0.102 4.236 4.340 -0.004 0.000 0.234 288 R C 2.355 178.716 176.300 0.102 0.000 1.127 288 R CA 2.003 58.178 56.100 0.125 0.000 0.989 288 R CB -1.671 28.673 30.300 0.072 0.000 0.869 288 R HN 0.633 nan 8.270 nan 0.000 0.459 289 R N -0.492 120.068 120.500 0.101 0.000 2.391 289 R HA 0.445 4.783 4.340 -0.004 0.000 0.249 289 R C -0.085 176.056 176.300 -0.265 0.000 0.957 289 R CA 0.294 56.362 56.100 -0.053 0.000 1.093 289 R CB -0.814 29.438 30.300 -0.081 0.000 1.156 289 R HN 0.512 nan 8.270 nan 0.000 0.526 290 F N 0.957 120.954 119.950 0.079 0.000 2.449 290 F HA 0.278 4.802 4.527 -0.004 0.000 0.344 290 F C 0.908 176.781 175.800 0.123 0.000 1.180 290 F CA -1.135 56.925 58.000 0.101 0.000 1.209 290 F CB 1.349 40.417 39.000 0.113 0.000 1.440 290 F HN 0.266 nan 8.300 nan 0.000 0.526 291 E N 0.732 121.014 120.200 0.137 0.000 2.019 291 E HA -0.230 4.118 4.350 -0.004 0.000 0.208 291 E C 1.055 177.791 176.600 0.227 0.000 1.030 291 E CA 1.060 57.552 56.400 0.152 0.000 0.856 291 E CB -0.047 29.709 29.700 0.093 0.000 0.781 291 E HN 0.278 nan 8.360 nan 0.000 0.471 292 R N 0.897 121.528 120.500 0.219 0.000 2.594 292 R HA 0.121 4.458 4.340 -0.004 0.000 0.272 292 R C -0.591 175.886 176.300 0.295 0.000 1.074 292 R CA 0.454 56.699 56.100 0.242 0.000 1.105 292 R CB 0.531 30.947 30.300 0.193 0.000 1.008 292 R HN 0.003 nan 8.270 nan 0.000 0.472 293 R N 3.974 124.644 120.500 0.282 0.000 2.797 293 R HA 0.278 4.615 4.340 -0.004 0.000 0.274 293 R C -1.056 175.423 176.300 0.299 0.000 1.652 293 R CA -0.511 55.777 56.100 0.313 0.000 1.175 293 R CB 0.714 31.188 30.300 0.290 0.000 1.283 293 R HN 0.424 nan 8.270 nan 0.000 0.513 294 I N 1.893 122.586 120.570 0.205 0.000 2.720 294 I HA 0.119 4.286 4.170 -0.004 0.000 0.287 294 I C -0.125 175.869 176.117 -0.205 0.000 1.090 294 I CA -0.410 60.925 61.300 0.058 0.000 1.384 294 I CB 0.195 38.204 38.000 0.016 0.000 1.420 294 I HN 0.360 nan 8.210 nan 0.000 0.575 295 Y N 5.844 125.864 120.300 -0.467 0.000 2.328 295 Y HA 0.578 5.125 4.550 -0.005 0.000 0.337 295 Y C -0.859 174.794 175.900 -0.413 0.000 0.966 295 Y CA -1.083 56.513 58.100 -0.840 0.000 1.136 295 Y CB 0.833 38.943 38.460 -0.584 0.000 1.170 295 Y HN 0.271 nan 8.280 nan 0.000 0.470 296 I N 9.730 129.752 120.570 -0.913 0.000 2.330 296 I HA 0.295 4.462 4.170 -0.004 0.000 0.286 296 I C -2.378 173.229 176.117 -0.850 0.000 1.025 296 I CA -2.489 58.425 61.300 -0.643 0.000 1.197 296 I CB 0.739 38.524 38.000 -0.358 0.000 1.358 296 I HN 0.495 nan 8.210 nan 0.000 0.467 297 P HA 0.307 nan 4.420 nan 0.000 0.282 297 P C -0.468 176.714 177.300 -0.196 0.000 1.287 297 P CA -0.638 62.181 63.100 -0.468 0.000 0.792 297 P CB 1.275 32.860 31.700 -0.193 0.000 1.163 298 L N 1.147 122.325 121.223 -0.074 0.000 2.436 298 L HA 0.302 4.639 4.340 -0.004 0.000 0.265 298 L C -1.591 175.277 176.870 -0.004 0.000 1.168 298 L CA -1.486 53.341 54.840 -0.022 0.000 0.815 298 L CB -0.832 41.242 42.059 0.025 0.000 1.109 298 L HN 0.349 nan 8.230 nan 0.000 0.462 299 P HA 0.007 nan 4.420 nan 0.000 0.264 299 P C -0.869 176.457 177.300 0.042 0.000 1.193 299 P CA -0.278 62.836 63.100 0.022 0.000 0.763 299 P CB 0.471 32.191 31.700 0.034 0.000 0.810 300 D N 3.106 123.526 120.400 0.032 0.000 2.398 300 D HA -0.043 4.595 4.640 -0.004 0.000 0.264 300 D C 1.211 177.537 176.300 0.044 0.000 1.263 300 D CA -0.578 53.444 54.000 0.038 0.000 1.037 300 D CB 0.652 41.468 40.800 0.027 0.000 1.101 300 D HN 0.112 nan 8.370 nan 0.000 0.551 301 L N 1.179 122.424 121.223 0.037 0.000 1.970 301 L HA -0.111 4.226 4.340 -0.004 0.000 0.212 301 L C 2.559 179.450 176.870 0.035 0.000 1.071 301 L CA 2.835 57.696 54.840 0.034 0.000 0.751 301 L CB -1.358 40.712 42.059 0.019 0.000 0.889 301 L HN 0.642 nan 8.230 nan 0.000 0.432 302 A N -0.599 122.236 122.820 0.024 0.000 1.908 302 A HA -0.160 4.157 4.320 -0.004 0.000 0.218 302 A C 2.442 180.044 177.584 0.031 0.000 1.181 302 A CA 2.150 54.200 52.037 0.021 0.000 0.627 302 A CB -1.267 17.739 19.000 0.011 0.000 0.818 302 A HN 0.630 nan 8.150 nan 0.000 0.445 303 A N -0.037 122.802 122.820 0.031 0.000 1.858 303 A HA -0.194 4.124 4.320 -0.004 0.000 0.216 303 A C 2.267 179.886 177.584 0.059 0.000 1.190 303 A CA 1.606 53.663 52.037 0.033 0.000 0.617 303 A CB -0.532 18.482 19.000 0.023 0.000 0.827 303 A HN 0.570 nan 8.150 nan 0.000 0.443 304 R N -0.950 119.600 120.500 0.084 0.000 2.073 304 R HA -0.096 4.241 4.340 -0.004 0.000 0.234 304 R C 2.278 178.726 176.300 0.247 0.000 1.134 304 R CA 1.798 57.988 56.100 0.151 0.000 0.952 304 R CB -1.110 29.291 30.300 0.170 0.000 0.850 304 R HN 0.532 nan 8.270 nan 0.000 0.433 305 T N 0.691 115.344 114.554 0.165 0.000 2.699 305 T HA -0.165 4.183 4.350 -0.004 0.000 0.268 305 T C 1.876 176.671 174.700 0.159 0.000 1.036 305 T CA 2.066 64.260 62.100 0.156 0.000 1.147 305 T CB -0.354 68.549 68.868 0.058 0.000 0.862 305 T HN 0.365 nan 8.240 nan 0.000 0.446 306 T N 2.085 116.691 114.554 0.087 0.000 2.701 306 T HA 0.004 4.352 4.350 -0.004 0.000 0.263 306 T C 2.076 176.807 174.700 0.050 0.000 1.040 306 T CA 1.166 63.288 62.100 0.037 0.000 1.147 306 T CB -0.417 68.462 68.868 0.019 0.000 0.865 306 T HN 0.309 nan 8.240 nan 0.000 0.426 307 M N 0.020 119.653 119.600 0.055 0.000 2.143 307 M HA -0.109 4.368 4.480 -0.004 0.000 0.258 307 M C 1.930 178.218 176.300 -0.021 0.000 1.071 307 M CA 1.785 57.079 55.300 -0.010 0.000 1.088 307 M CB -0.616 31.951 32.600 -0.054 0.000 1.360 307 M HN 0.172 nan 8.290 nan 0.000 0.404 308 F N 0.606 120.569 119.950 0.023 0.000 2.051 308 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 308 F C 2.397 178.239 175.800 0.071 0.000 1.122 308 F CA 1.861 59.905 58.000 0.074 0.000 1.201 308 F CB -0.501 38.571 39.000 0.120 0.000 0.978 308 F HN 0.137 nan 8.300 nan 0.000 0.472 309 E N 0.398 120.683 120.200 0.142 0.000 2.033 309 E HA -0.257 4.090 4.350 -0.004 0.000 0.199 309 E C 2.264 178.825 176.600 -0.065 0.000 1.011 309 E CA 1.895 58.186 56.400 -0.181 0.000 0.815 309 E CB -0.390 29.117 29.700 -0.322 0.000 0.755 309 E HN 0.367 nan 8.360 nan 0.000 0.451 310 I N 1.138 121.687 120.570 -0.035 0.000 2.044 310 I HA -0.380 3.788 4.170 -0.004 0.000 0.234 310 I C 2.069 178.177 176.117 -0.014 0.000 1.031 310 I CA 1.715 62.999 61.300 -0.028 0.000 1.305 310 I CB -0.683 37.302 38.000 -0.025 0.000 1.026 310 I HN 0.139 nan 8.210 nan 0.000 0.392 311 N N 0.245 118.933 118.700 -0.021 0.000 2.073 311 N HA -0.219 4.518 4.740 -0.004 0.000 0.199 311 N C 1.652 177.188 175.510 0.044 0.000 1.023 311 N CA 2.096 55.137 53.050 -0.015 0.000 0.880 311 N CB -0.463 37.992 38.487 -0.053 0.000 1.052 311 N HN 0.163 nan 8.380 nan 0.000 0.449 312 V N -0.559 119.423 119.914 0.114 0.000 2.237 312 V HA -0.050 4.067 4.120 -0.004 0.000 0.245 312 V C 1.757 177.905 176.094 0.089 0.000 1.046 312 V CA 1.775 64.176 62.300 0.169 0.000 1.007 312 V CB -1.526 30.473 31.823 0.292 0.000 0.638 312 V HN 0.686 nan 8.190 nan 0.000 0.445 313 G N -0.294 108.532 108.800 0.044 0.000 2.512 313 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.254 313 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.254 313 G C 0.544 175.455 174.900 0.018 0.000 1.199 313 G CA 0.864 45.971 45.100 0.013 0.000 0.941 313 G HN 0.691 nan 8.290 nan 0.000 0.569 314 D N -0.074 120.334 120.400 0.013 0.000 2.371 314 D HA 0.360 4.997 4.640 -0.004 0.000 0.221 314 D C 1.456 177.773 176.300 0.028 0.000 0.986 314 D CA 1.936 55.945 54.000 0.014 0.000 0.899 314 D CB -0.547 40.257 40.800 0.005 0.000 0.902 314 D HN 0.924 nan 8.370 nan 0.000 0.530 315 T N 2.791 117.371 114.554 0.044 0.000 2.871 315 T HA 0.314 4.662 4.350 -0.004 0.000 0.296 315 T C -2.172 172.568 174.700 0.067 0.000 0.998 315 T CA -0.728 61.404 62.100 0.052 0.000 1.162 315 T CB 1.249 70.159 68.868 0.070 0.000 0.947 315 T HN 0.277 nan 8.240 nan 0.000 0.536 316 P HA 0.111 nan 4.420 nan 0.000 0.261 316 P C -0.488 176.856 177.300 0.074 0.000 1.203 316 P CA 0.058 63.188 63.100 0.049 0.000 0.767 316 P CB 0.454 32.170 31.700 0.026 0.000 0.785 317 S N 2.157 117.915 115.700 0.097 0.000 2.627 317 S HA 0.370 4.837 4.470 -0.004 0.000 0.283 317 S C 0.492 175.151 174.600 0.099 0.000 1.127 317 S CA -0.770 57.508 58.200 0.130 0.000 0.863 317 S CB 1.591 64.926 63.200 0.225 0.000 1.121 317 S HN 0.024 nan 8.310 nan 0.000 0.479 318 V N 1.773 121.738 119.914 0.086 0.000 3.590 318 V HA 0.290 4.407 4.120 -0.004 0.000 0.265 318 V C 0.474 176.600 176.094 0.053 0.000 1.239 318 V CA 0.060 62.393 62.300 0.055 0.000 1.117 318 V CB -0.451 31.392 31.823 0.034 0.000 0.818 318 V HN 0.707 nan 8.190 nan 0.000 0.451 319 L N 1.368 122.630 121.223 0.066 0.000 2.559 319 L HA 0.082 4.419 4.340 -0.004 0.000 0.274 319 L C 0.929 177.882 176.870 0.140 0.000 1.205 319 L CA 1.317 56.161 54.840 0.007 0.000 0.907 319 L CB 0.277 42.188 42.059 -0.247 0.000 1.153 319 L HN 0.156 nan 8.230 nan 0.000 0.490 320 T N 3.028 117.622 114.554 0.067 0.000 2.754 320 T HA 0.246 4.593 4.350 -0.004 0.000 0.286 320 T C 1.477 176.287 174.700 0.183 0.000 0.997 320 T CA 0.077 62.229 62.100 0.087 0.000 0.982 320 T CB 1.069 69.952 68.868 0.024 0.000 1.027 320 T HN 0.746 nan 8.240 nan 0.000 0.529 321 K N 0.768 121.233 120.400 0.108 0.000 2.057 321 K HA 0.003 4.320 4.320 -0.004 0.000 0.206 321 K C 2.453 179.112 176.600 0.099 0.000 1.050 321 K CA 1.996 58.341 56.287 0.096 0.000 0.935 321 K CB -1.707 30.797 32.500 0.007 0.000 0.715 321 K HN 0.792 nan 8.250 nan 0.000 0.439 322 E N 2.240 122.462 120.200 0.036 0.000 2.085 322 E HA -0.261 4.087 4.350 -0.004 0.000 0.194 322 E C 2.005 178.580 176.600 -0.041 0.000 0.994 322 E CA 1.585 57.982 56.400 -0.005 0.000 0.801 322 E CB -0.882 28.807 29.700 -0.018 0.000 0.743 322 E HN 0.721 nan 8.360 nan 0.000 0.453 323 D N -0.552 119.809 120.400 -0.066 0.000 2.116 323 D HA -0.138 4.499 4.640 -0.004 0.000 0.193 323 D C 1.822 177.923 176.300 -0.331 0.000 0.998 323 D CA 1.493 55.369 54.000 -0.207 0.000 0.836 323 D CB -0.623 40.008 40.800 -0.281 0.000 0.951 323 D HN 0.640 nan 8.370 nan 0.000 0.449 324 Y N 0.578 120.718 120.300 -0.267 0.000 2.165 324 Y HA -0.177 4.370 4.550 -0.005 0.000 0.286 324 Y C 2.608 178.324 175.900 -0.306 0.000 1.155 324 Y CA 1.141 59.032 58.100 -0.348 0.000 1.164 324 Y CB -0.247 38.079 38.460 -0.224 0.000 0.978 324 Y HN -0.145 nan 8.280 nan 0.000 0.513 325 R N -0.109 120.369 120.500 -0.036 0.000 2.105 325 R HA -0.142 4.195 4.340 -0.004 0.000 0.239 325 R C 2.166 178.390 176.300 -0.128 0.000 1.135 325 R CA 2.077 58.141 56.100 -0.059 0.000 0.967 325 R CB -0.751 29.529 30.300 -0.034 0.000 0.861 325 R HN 0.220 nan 8.270 nan 0.000 0.442 326 T N 0.782 115.231 114.554 -0.175 0.000 2.668 326 T HA -0.048 4.300 4.350 -0.004 0.000 0.262 326 T C 1.627 176.157 174.700 -0.284 0.000 1.045 326 T CA 1.418 63.402 62.100 -0.194 0.000 1.152 326 T CB -0.172 68.587 68.868 -0.182 0.000 0.864 326 T HN 0.150 nan 8.240 nan 0.000 0.419 327 L N 0.838 121.774 121.223 -0.479 0.000 2.189 327 L HA -0.104 4.233 4.340 -0.004 0.000 0.214 327 L C 2.881 179.405 176.870 -0.576 0.000 1.097 327 L CA 1.411 55.828 54.840 -0.706 0.000 0.764 327 L CB -1.338 39.864 42.059 -1.428 0.000 0.900 327 L HN 0.372 nan 8.230 nan 0.000 0.436 328 G N 0.024 108.585 108.800 -0.398 0.000 2.433 328 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.216 328 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.216 328 G C 1.798 176.651 174.900 -0.077 0.000 1.186 328 G CA 0.859 45.879 45.100 -0.134 0.000 0.779 328 G HN 0.471 nan 8.290 nan 0.000 0.543 329 A N 0.250 123.013 122.820 -0.096 0.000 1.930 329 A HA 0.095 4.413 4.320 -0.004 0.000 0.217 329 A C 2.346 179.897 177.584 -0.054 0.000 1.175 329 A CA 1.823 53.828 52.037 -0.054 0.000 0.627 329 A CB -0.343 18.625 19.000 -0.054 0.000 0.815 329 A HN 0.408 nan 8.150 nan 0.000 0.443 330 M N 0.502 120.038 119.600 -0.106 0.000 2.374 330 M HA -0.090 4.388 4.480 -0.004 0.000 0.264 330 M C 1.181 177.425 176.300 -0.093 0.000 1.067 330 M CA 1.754 56.999 55.300 -0.092 0.000 1.103 330 M CB -0.127 32.395 32.600 -0.130 0.000 1.402 330 M HN 0.464 nan 8.290 nan 0.000 0.444 331 T N -1.883 112.591 114.554 -0.134 0.000 3.264 331 T HA 0.230 4.577 4.350 -0.004 0.000 0.257 331 T C 0.135 174.896 174.700 0.102 0.000 0.976 331 T CA -0.554 61.399 62.100 -0.245 0.000 0.908 331 T CB -0.427 68.214 68.868 -0.379 0.000 1.082 331 T HN 0.420 nan 8.240 nan 0.000 0.567 332 E N 0.673 120.954 120.200 0.135 0.000 2.413 332 E HA 0.337 4.684 4.350 -0.004 0.000 0.263 332 E C 1.404 178.156 176.600 0.252 0.000 1.015 332 E CA 1.011 57.507 56.400 0.160 0.000 0.916 332 E CB -0.186 29.575 29.700 0.101 0.000 0.947 332 E HN 0.528 nan 8.360 nan 0.000 0.440 333 G N 2.840 111.754 108.800 0.190 0.000 2.253 333 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.251 333 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.251 333 G C -0.246 174.731 174.900 0.129 0.000 0.998 333 G CA 0.353 45.537 45.100 0.140 0.000 0.621 333 G HN 0.537 nan 8.290 nan 0.000 0.524 334 Y N 2.163 122.489 120.300 0.044 0.000 2.379 334 Y HA 0.494 5.042 4.550 -0.004 0.000 0.337 334 Y C 1.279 177.188 175.900 0.016 0.000 1.238 334 Y CA 0.096 58.217 58.100 0.035 0.000 1.405 334 Y CB 1.146 39.639 38.460 0.054 0.000 1.310 334 Y HN 0.454 nan 8.280 nan 0.000 0.569 335 S N -0.213 115.556 115.700 0.115 0.000 2.718 335 S HA 0.528 4.995 4.470 -0.004 0.000 0.300 335 S C 1.209 175.832 174.600 0.038 0.000 1.117 335 S CA -0.391 57.838 58.200 0.049 0.000 1.002 335 S CB 1.358 64.557 63.200 -0.001 0.000 1.092 335 S HN 0.860 nan 8.310 nan 0.000 0.542 336 G N 1.104 109.901 108.800 -0.006 0.000 2.476 336 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.218 336 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.218 336 G C 1.428 176.296 174.900 -0.054 0.000 1.164 336 G CA 1.122 46.198 45.100 -0.041 0.000 0.768 336 G HN 0.701 nan 8.290 nan 0.000 0.560 337 S N 0.674 116.349 115.700 -0.042 0.000 2.370 337 S HA -0.109 4.358 4.470 -0.004 0.000 0.226 337 S C 2.082 176.669 174.600 -0.021 0.000 1.033 337 S CA 1.492 59.666 58.200 -0.043 0.000 1.011 337 S CB -0.288 62.891 63.200 -0.035 0.000 0.852 337 S HN 0.414 nan 8.310 nan 0.000 0.457 338 D N 1.537 121.947 120.400 0.017 0.000 2.078 338 D HA -0.044 4.593 4.640 -0.004 0.000 0.193 338 D C 1.910 178.275 176.300 0.108 0.000 0.990 338 D CA 0.916 54.968 54.000 0.087 0.000 0.827 338 D CB -0.539 40.337 40.800 0.128 0.000 0.975 338 D HN 0.336 nan 8.370 nan 0.000 0.451 339 I N 1.372 121.977 120.570 0.058 0.000 2.248 339 I HA -0.314 3.854 4.170 -0.004 0.000 0.248 339 I C 2.480 178.460 176.117 -0.229 0.000 1.107 339 I CA 1.041 62.224 61.300 -0.195 0.000 1.373 339 I CB -0.369 37.418 38.000 -0.356 0.000 1.055 339 I HN -0.068 nan 8.210 nan 0.000 0.418 340 A N 0.903 123.639 122.820 -0.141 0.000 1.859 340 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 340 A C 2.430 179.969 177.584 -0.075 0.000 1.198 340 A CA 2.335 54.300 52.037 -0.119 0.000 0.629 340 A CB -1.129 17.811 19.000 -0.099 0.000 0.830 340 A HN 0.244 nan 8.150 nan 0.000 0.446 341 V N -0.259 119.632 119.914 -0.038 0.000 2.282 341 V HA -0.282 3.835 4.120 -0.004 0.000 0.249 341 V C 2.552 178.647 176.094 0.001 0.000 1.057 341 V CA 2.073 64.365 62.300 -0.012 0.000 1.032 341 V CB -1.168 30.662 31.823 0.012 0.000 0.645 341 V HN 0.371 nan 8.190 nan 0.000 0.447 342 V N 0.007 119.933 119.914 0.020 0.000 2.278 342 V HA -0.276 3.842 4.120 -0.004 0.000 0.251 342 V C 2.390 178.516 176.094 0.053 0.000 1.062 342 V CA 2.359 64.691 62.300 0.054 0.000 1.038 342 V CB -0.604 31.255 31.823 0.060 0.000 0.646 342 V HN 0.454 nan 8.190 nan 0.000 0.447 343 V N -0.500 119.422 119.914 0.012 0.000 2.591 343 V HA -0.187 3.930 4.120 -0.004 0.000 0.249 343 V C 2.314 178.420 176.094 0.019 0.000 1.053 343 V CA 1.931 64.290 62.300 0.098 0.000 1.068 343 V CB -0.678 31.195 31.823 0.084 0.000 0.689 343 V HN 0.541 nan 8.190 nan 0.000 0.462 344 K N 0.185 120.575 120.400 -0.016 0.000 2.280 344 K HA -0.232 4.085 4.320 -0.004 0.000 0.202 344 K C 1.910 178.483 176.600 -0.044 0.000 1.047 344 K CA 1.606 57.875 56.287 -0.030 0.000 0.942 344 K CB -0.140 32.340 32.500 -0.034 0.000 0.739 344 K HN 0.602 nan 8.250 nan 0.000 0.457 345 D N -0.485 119.888 120.400 -0.046 0.000 2.277 345 D HA -0.023 4.614 4.640 -0.004 0.000 0.209 345 D C 1.580 177.811 176.300 -0.116 0.000 0.970 345 D CA 0.696 54.659 54.000 -0.062 0.000 0.874 345 D CB 0.266 41.044 40.800 -0.038 0.000 0.982 345 D HN 0.255 nan 8.370 nan 0.000 0.504 346 A N 1.107 123.826 122.820 -0.168 0.000 1.969 346 A HA -0.013 4.304 4.320 -0.004 0.000 0.218 346 A C 2.416 179.811 177.584 -0.316 0.000 1.169 346 A CA 0.496 52.307 52.037 -0.375 0.000 0.635 346 A CB -0.642 17.896 19.000 -0.769 0.000 0.810 346 A HN 0.319 nan 8.150 nan 0.000 0.445 347 L N -1.564 119.553 121.223 -0.176 0.000 2.456 347 L HA -0.044 4.293 4.340 -0.004 0.000 0.224 347 L C 2.284 179.092 176.870 -0.102 0.000 1.148 347 L CA 0.645 55.421 54.840 -0.107 0.000 0.825 347 L CB -0.243 41.791 42.059 -0.041 0.000 0.937 347 L HN 0.369 nan 8.230 nan 0.000 0.450 348 M N -1.055 118.479 119.600 -0.110 0.000 2.561 348 M HA -0.015 4.463 4.480 -0.004 0.000 0.238 348 M C 1.897 178.134 176.300 -0.105 0.000 1.131 348 M CA 0.803 56.046 55.300 -0.096 0.000 1.046 348 M CB -0.134 32.418 32.600 -0.080 0.000 1.532 348 M HN 0.044 nan 8.290 nan 0.000 0.497 349 Q N 0.833 120.555 119.800 -0.130 0.000 1.967 349 Q HA -0.024 4.313 4.340 -0.004 0.000 0.202 349 Q C -0.646 175.291 176.000 -0.106 0.000 0.985 349 Q CA 2.024 57.754 55.803 -0.123 0.000 0.839 349 Q CB -2.110 26.534 28.738 -0.156 0.000 0.906 349 Q HN 0.314 nan 8.270 nan 0.000 0.423 350 P HA -0.140 nan 4.420 nan 0.000 0.215 350 P C 1.548 178.784 177.300 -0.107 0.000 1.153 350 P CA 1.223 64.265 63.100 -0.097 0.000 0.853 350 P CB -0.159 31.491 31.700 -0.084 0.000 0.788 351 I N -0.528 119.975 120.570 -0.111 0.000 2.335 351 I HA -0.218 3.949 4.170 -0.004 0.000 0.251 351 I C 2.774 178.805 176.117 -0.144 0.000 1.129 351 I CA 1.415 62.633 61.300 -0.137 0.000 1.402 351 I CB -0.308 37.614 38.000 -0.130 0.000 1.069 351 I HN -0.082 nan 8.210 nan 0.000 0.424 352 R N 0.715 121.150 120.500 -0.109 0.000 2.100 352 R HA -0.069 4.268 4.340 -0.004 0.000 0.220 352 R C 2.631 178.889 176.300 -0.069 0.000 1.091 352 R CA 1.257 57.306 56.100 -0.086 0.000 0.986 352 R CB -0.408 29.852 30.300 -0.067 0.000 0.888 352 R HN 0.241 nan 8.270 nan 0.000 0.444 353 K N 1.707 122.061 120.400 -0.076 0.000 2.281 353 K HA -0.096 4.222 4.320 -0.004 0.000 0.203 353 K C 1.747 178.312 176.600 -0.057 0.000 1.046 353 K CA 1.798 58.045 56.287 -0.066 0.000 0.938 353 K CB -0.873 31.577 32.500 -0.083 0.000 0.737 353 K HN 0.590 nan 8.250 nan 0.000 0.458 354 I N -3.933 116.594 120.570 -0.070 0.000 4.070 354 I HA 0.121 4.288 4.170 -0.004 0.000 0.328 354 I C 1.887 178.026 176.117 0.038 0.000 1.298 354 I CA 0.141 61.439 61.300 -0.002 0.000 1.173 354 I CB 0.435 38.412 38.000 -0.038 0.000 1.051 354 I HN 0.201 nan 8.210 nan 0.000 0.409 355 Q N 1.862 121.607 119.800 -0.090 0.000 2.230 355 Q HA -0.049 4.288 4.340 -0.004 0.000 0.202 355 Q C 1.753 177.860 176.000 0.178 0.000 0.963 355 Q CA 1.796 57.555 55.803 -0.073 0.000 0.866 355 Q CB 0.159 28.830 28.738 -0.111 0.000 0.931 355 Q HN 0.724 nan 8.270 nan 0.000 0.452 356 S N -1.192 114.579 115.700 0.117 0.000 2.593 356 S HA 0.445 4.913 4.470 -0.004 0.000 0.236 356 S C 0.353 175.026 174.600 0.121 0.000 0.991 356 S CA -0.464 57.803 58.200 0.111 0.000 0.963 356 S CB 0.724 63.953 63.200 0.048 0.000 0.865 356 S HN 0.218 nan 8.310 nan 0.000 0.488 357 A N 1.463 124.407 122.820 0.208 0.000 2.409 357 A HA 0.567 4.884 4.320 -0.004 0.000 0.262 357 A C 1.098 178.822 177.584 0.234 0.000 1.113 357 A CA -0.193 51.989 52.037 0.242 0.000 0.790 357 A CB 0.239 19.470 19.000 0.385 0.000 1.046 357 A HN 0.385 nan 8.150 nan 0.000 0.496 358 T N 1.882 116.470 114.554 0.057 0.000 3.082 358 T HA 0.162 4.510 4.350 -0.004 0.000 0.235 358 T C 0.528 175.164 174.700 -0.107 0.000 0.991 358 T CA 0.701 62.698 62.100 -0.171 0.000 1.220 358 T CB -0.275 68.257 68.868 -0.560 0.000 0.909 358 T HN 0.761 nan 8.240 nan 0.000 0.424 359 H N -0.030 119.179 119.070 0.231 0.000 2.533 359 H HA 0.611 5.164 4.556 -0.005 0.000 0.343 359 H C -0.785 174.847 175.328 0.505 0.000 1.160 359 H CA -1.049 55.150 56.048 0.252 0.000 1.218 359 H CB 0.885 30.730 29.762 0.139 0.000 1.566 359 H HN 0.089 nan 8.280 nan 0.000 0.522 360 F N 0.157 120.199 119.950 0.153 0.000 2.732 360 F HA 0.629 5.154 4.527 -0.003 0.000 0.394 360 F C 0.506 176.351 175.800 0.076 0.000 1.194 360 F CA -0.795 57.263 58.000 0.096 0.000 1.127 360 F CB 0.355 39.402 39.000 0.078 0.000 1.470 360 F HN 0.609 nan 8.300 nan 0.000 0.505 361 K N -0.202 120.337 120.400 0.232 0.000 2.557 361 K HA 0.461 4.779 4.320 -0.004 0.000 0.261 361 K C -1.925 174.739 176.600 0.107 0.000 0.932 361 K CA -0.833 55.529 56.287 0.124 0.000 0.829 361 K CB 1.081 33.617 32.500 0.061 0.000 1.358 361 K HN 0.546 nan 8.250 nan 0.000 0.430 362 D N 2.309 122.759 120.400 0.084 0.000 2.441 362 D HA 0.338 4.975 4.640 -0.004 0.000 0.221 362 D C -0.872 175.455 176.300 0.045 0.000 1.156 362 D CA -0.166 53.875 54.000 0.069 0.000 0.896 362 D CB 1.003 41.838 40.800 0.058 0.000 1.028 362 D HN 0.219 nan 8.370 nan 0.000 0.509 363 V N 3.417 123.353 119.914 0.037 0.000 2.220 363 V HA 0.255 4.373 4.120 -0.004 0.000 0.265 363 V C -0.113 175.993 176.094 0.021 0.000 1.078 363 V CA -0.399 61.915 62.300 0.022 0.000 0.872 363 V CB 0.568 32.398 31.823 0.011 0.000 1.121 363 V HN 0.370 nan 8.190 nan 0.000 0.460 364 S N 2.379 118.093 115.700 0.023 0.000 2.521 364 S HA 0.829 5.296 4.470 -0.004 0.000 0.295 364 S C 0.364 174.974 174.600 0.016 0.000 1.098 364 S CA -0.314 57.899 58.200 0.020 0.000 0.999 364 S CB 1.853 65.068 63.200 0.024 0.000 1.034 364 S HN 0.788 nan 8.310 nan 0.000 0.483 365 T N 0.223 114.785 114.554 0.014 0.000 2.909 365 T HA 0.603 4.951 4.350 -0.004 0.000 0.289 365 T C 1.261 175.968 174.700 0.011 0.000 1.005 365 T CA -0.109 61.997 62.100 0.011 0.000 1.084 365 T CB -0.002 68.872 68.868 0.009 0.000 0.975 365 T HN 0.740 nan 8.240 nan 0.000 0.509 366 E N 0.427 120.633 120.200 0.010 0.000 2.444 366 E HA 0.015 4.362 4.350 -0.004 0.000 0.204 366 E C 1.571 178.176 176.600 0.009 0.000 1.049 366 E CA 2.206 58.612 56.400 0.009 0.000 0.872 366 E CB -1.607 28.098 29.700 0.008 0.000 0.791 366 E HN 0.949 nan 8.360 nan 0.000 0.548 367 D N 0.309 120.714 120.400 0.009 0.000 2.392 367 D HA 0.184 4.821 4.640 -0.004 0.000 0.206 367 D C 0.598 176.903 176.300 0.009 0.000 1.046 367 D CA 0.196 54.201 54.000 0.008 0.000 0.865 367 D CB -0.082 40.722 40.800 0.007 0.000 0.969 367 D HN 0.542 nan 8.370 nan 0.000 0.509 368 D N -0.392 120.014 120.400 0.011 0.000 2.414 368 D HA 0.449 5.086 4.640 -0.004 0.000 0.242 368 D C 1.577 177.885 176.300 0.013 0.000 1.129 368 D CA 0.687 54.694 54.000 0.013 0.000 0.885 368 D CB 1.308 42.117 40.800 0.015 0.000 1.198 368 D HN 0.378 nan 8.370 nan 0.000 0.437 369 E N 1.545 121.753 120.200 0.013 0.000 2.004 369 E HA 0.097 4.444 4.350 -0.004 0.000 0.192 369 E C 1.291 177.900 176.600 0.016 0.000 0.987 369 E CA 1.522 57.930 56.400 0.013 0.000 0.822 369 E CB -1.370 28.337 29.700 0.012 0.000 0.779 369 E HN 0.718 nan 8.360 nan 0.000 0.458 370 T N 0.410 114.975 114.554 0.018 0.000 2.847 370 T HA 0.559 4.906 4.350 -0.004 0.000 0.279 370 T C 0.510 175.226 174.700 0.027 0.000 0.984 370 T CA -0.466 61.647 62.100 0.022 0.000 0.988 370 T CB 0.346 69.228 68.868 0.024 0.000 1.040 370 T HN 0.264 nan 8.240 nan 0.000 0.528 371 R N 0.391 120.911 120.500 0.032 0.000 2.641 371 R HA 0.549 4.886 4.340 -0.004 0.000 0.269 371 R C 0.203 176.532 176.300 0.048 0.000 1.074 371 R CA -0.213 55.911 56.100 0.040 0.000 1.133 371 R CB 0.358 30.685 30.300 0.046 0.000 1.029 371 R HN 0.719 nan 8.270 nan 0.000 0.488 372 K N 1.671 122.102 120.400 0.051 0.000 2.579 372 K HA 0.493 4.810 4.320 -0.004 0.000 0.225 372 K C -0.372 176.270 176.600 0.070 0.000 0.992 372 K CA -0.291 56.027 56.287 0.053 0.000 1.018 372 K CB 0.796 33.316 32.500 0.033 0.000 1.249 372 K HN 0.532 nan 8.250 nan 0.000 0.489 373 L N 1.289 122.582 121.223 0.116 0.000 2.260 373 L HA 0.866 5.203 4.340 -0.004 0.000 0.289 373 L C 0.327 177.263 176.870 0.110 0.000 1.057 373 L CA -0.504 54.450 54.840 0.191 0.000 0.811 373 L CB 0.406 42.664 42.059 0.331 0.000 1.184 373 L HN 0.648 nan 8.230 nan 0.000 0.429 374 T N 5.109 119.637 114.554 -0.044 0.000 2.848 374 T HA 0.613 4.960 4.350 -0.004 0.000 0.285 374 T C -2.769 171.646 174.700 -0.476 0.000 0.995 374 T CA -1.048 60.893 62.100 -0.266 0.000 0.970 374 T CB 1.818 70.604 68.868 -0.136 0.000 0.976 374 T HN 0.727 nan 8.240 nan 0.000 0.441 375 P HA 0.148 nan 4.420 nan 0.000 0.261 375 P C -0.665 176.493 177.300 -0.236 0.000 1.165 375 P CA 0.329 63.000 63.100 -0.715 0.000 0.759 375 P CB 0.148 31.519 31.700 -0.549 0.000 0.772 376 S N 1.149 116.814 115.700 -0.059 0.000 2.568 376 S HA 0.645 5.112 4.470 -0.004 0.000 0.293 376 S C 0.349 174.996 174.600 0.079 0.000 1.089 376 S CA -0.509 57.702 58.200 0.018 0.000 0.945 376 S CB 0.899 64.131 63.200 0.053 0.000 1.077 376 S HN 0.548 nan 8.310 nan 0.000 0.485 377 S N 2.503 118.239 115.700 0.060 0.000 2.510 377 S HA 0.701 5.168 4.470 -0.004 0.000 0.279 377 S C -0.051 174.620 174.600 0.120 0.000 1.284 377 S CA -0.196 58.050 58.200 0.077 0.000 1.059 377 S CB -1.034 62.190 63.200 0.041 0.000 0.901 377 S HN 1.597 nan 8.310 nan 0.000 0.491 378 P HA -0.206 nan 4.420 nan 0.000 0.279 378 P C 0.788 178.140 177.300 0.086 0.000 0.821 378 P CA 2.454 65.685 63.100 0.218 0.000 0.980 378 P CB -0.928 30.836 31.700 0.107 0.000 0.914 379 G N -1.197 107.610 108.800 0.012 0.000 4.138 379 G HA2 0.597 4.554 3.960 -0.004 0.000 0.335 379 G HA3 0.597 4.554 3.960 -0.004 0.000 0.335 379 G C -0.430 174.463 174.900 -0.012 0.000 1.517 379 G CA 1.479 46.551 45.100 -0.046 0.000 0.960 379 G HN 0.948 nan 8.290 nan 0.000 0.493 380 D N -0.371 120.033 120.400 0.006 0.000 2.423 380 D HA 0.505 5.142 4.640 -0.004 0.000 0.255 380 D C 0.896 177.199 176.300 0.004 0.000 1.174 380 D CA 0.001 54.007 54.000 0.010 0.000 1.008 380 D CB 0.343 41.155 40.800 0.020 0.000 1.101 380 D HN 0.453 nan 8.370 nan 0.000 0.516 381 D N -1.430 118.974 120.400 0.006 0.000 2.906 381 D HA 0.426 5.063 4.640 -0.004 0.000 0.237 381 D C 1.076 177.381 176.300 0.009 0.000 1.201 381 D CA 0.848 54.851 54.000 0.004 0.000 0.998 381 D CB -1.005 39.798 40.800 0.005 0.000 1.183 381 D HN 1.126 nan 8.370 nan 0.000 0.436 382 G N -1.818 106.990 108.800 0.012 0.000 4.660 382 G HA2 0.482 4.439 3.960 -0.004 0.000 0.217 382 G HA3 0.482 4.439 3.960 -0.004 0.000 0.217 382 G C 0.639 175.560 174.900 0.035 0.000 0.646 382 G CA 0.669 45.783 45.100 0.023 0.000 0.852 382 G HN 1.080 nan 8.290 nan 0.000 0.640 383 A N -0.037 122.794 122.820 0.018 0.000 2.552 383 A HA 0.674 4.991 4.320 -0.004 0.000 0.241 383 A C 0.711 178.308 177.584 0.023 0.000 1.103 383 A CA 1.585 53.630 52.037 0.014 0.000 0.789 383 A CB -0.063 18.887 19.000 -0.084 0.000 1.050 383 A HN 2.127 nan 8.150 nan 0.000 0.515 384 I N -1.692 118.904 120.570 0.044 0.000 2.285 384 I HA 0.558 4.725 4.170 -0.004 0.000 0.219 384 I C -0.125 176.071 176.117 0.132 0.000 1.378 384 I CA 0.264 61.599 61.300 0.057 0.000 1.409 384 I CB -1.481 36.560 38.000 0.067 0.000 1.829 384 I HN 1.928 nan 8.210 nan 0.000 0.384 385 E N 2.558 122.863 120.200 0.175 0.000 3.025 385 E HA 0.718 5.066 4.350 -0.004 0.000 0.248 385 E C 0.163 176.799 176.600 0.059 0.000 0.938 385 E CA 1.367 57.951 56.400 0.307 0.000 0.958 385 E CB 0.288 30.156 29.700 0.280 0.000 0.898 385 E HN 2.817 nan 8.360 nan 0.000 0.537 386 M N 0.714 120.286 119.600 -0.048 0.000 2.323 386 M HA 0.726 5.203 4.480 -0.004 0.000 0.278 386 M C -0.002 176.060 176.300 -0.397 0.000 1.069 386 M CA -0.150 55.004 55.300 -0.243 0.000 0.950 386 M CB 0.733 33.137 32.600 -0.326 0.000 1.879 386 M HN 1.732 nan 8.290 nan 0.000 0.491 387 S N 2.945 118.441 115.700 -0.340 0.000 2.523 387 S HA 0.569 5.036 4.470 -0.004 0.000 0.275 387 S C 0.973 175.291 174.600 -0.471 0.000 1.281 387 S CA -0.166 57.807 58.200 -0.379 0.000 1.050 387 S CB -0.202 62.750 63.200 -0.414 0.000 0.937 387 S HN 2.130 nan 8.310 nan 0.000 0.492 388 W N 2.335 123.522 121.300 -0.187 0.000 2.303 388 W HA -0.273 4.384 4.660 -0.004 0.000 0.287 388 W C 1.263 177.744 176.519 -0.063 0.000 1.213 388 W CA 1.712 59.014 57.345 -0.071 0.000 1.203 388 W CB -1.801 27.761 29.460 0.169 0.000 1.136 388 W HN 0.731 nan 8.180 nan 0.000 0.547 389 T N 2.272 116.207 114.554 -1.032 0.000 2.653 389 T HA -0.262 4.085 4.350 -0.004 0.000 0.268 389 T C 0.912 175.426 174.700 -0.310 0.000 1.035 389 T CA 2.205 63.746 62.100 -0.932 0.000 1.154 389 T CB -0.808 67.499 68.868 -0.934 0.000 0.862 389 T HN 0.305 nan 8.240 nan 0.000 0.441 390 D N 0.435 120.670 120.400 -0.274 0.000 2.518 390 D HA 0.502 5.139 4.640 -0.004 0.000 0.230 390 D C -0.422 175.810 176.300 -0.112 0.000 1.138 390 D CA -0.182 53.722 54.000 -0.159 0.000 0.964 390 D CB -0.249 40.450 40.800 -0.167 0.000 1.011 390 D HN 0.626 nan 8.370 nan 0.000 0.517 391 I N -0.523 120.035 120.570 -0.020 0.000 2.731 391 I HA 0.311 4.478 4.170 -0.004 0.000 0.289 391 I C -0.293 175.867 176.117 0.072 0.000 1.399 391 I CA -1.259 60.059 61.300 0.030 0.000 1.048 391 I CB 1.472 39.520 38.000 0.080 0.000 1.345 391 I HN 0.101 nan 8.210 nan 0.000 0.425 392 E N 3.408 123.643 120.200 0.058 0.000 2.398 392 E HA 0.478 4.825 4.350 -0.004 0.000 0.263 392 E C 1.530 178.173 176.600 0.072 0.000 1.046 392 E CA 0.587 57.021 56.400 0.057 0.000 0.908 392 E CB 1.813 31.538 29.700 0.042 0.000 0.963 392 E HN 1.164 nan 8.360 nan 0.000 0.431 393 A N 3.560 126.417 122.820 0.061 0.000 1.842 393 A HA -0.320 3.997 4.320 -0.004 0.000 0.217 393 A C 2.144 179.759 177.584 0.051 0.000 1.206 393 A CA 2.550 54.621 52.037 0.058 0.000 0.630 393 A CB -1.569 17.457 19.000 0.043 0.000 0.839 393 A HN 0.898 nan 8.150 nan 0.000 0.447 394 D N -0.488 119.937 120.400 0.041 0.000 2.228 394 D HA -0.155 4.483 4.640 -0.004 0.000 0.203 394 D C 1.720 178.046 176.300 0.044 0.000 0.988 394 D CA 1.520 55.541 54.000 0.036 0.000 0.864 394 D CB -0.609 40.208 40.800 0.029 0.000 0.928 394 D HN 0.785 nan 8.370 nan 0.000 0.469 395 E N -1.377 118.857 120.200 0.056 0.000 2.478 395 E HA 0.150 4.497 4.350 -0.004 0.000 0.194 395 E C 0.462 177.117 176.600 0.092 0.000 1.045 395 E CA -0.530 55.911 56.400 0.068 0.000 0.868 395 E CB 0.308 30.050 29.700 0.070 0.000 0.885 395 E HN 0.463 nan 8.360 nan 0.000 0.505 396 L N 1.850 123.131 121.223 0.096 0.000 2.380 396 L HA 0.255 4.592 4.340 -0.004 0.000 0.273 396 L C -0.230 176.681 176.870 0.067 0.000 1.138 396 L CA 0.210 55.119 54.840 0.115 0.000 0.832 396 L CB 0.333 42.463 42.059 0.118 0.000 1.124 396 L HN -0.203 nan 8.230 nan 0.000 0.454 397 K N 5.027 125.457 120.400 0.051 0.000 2.521 397 K HA 0.388 4.705 4.320 -0.004 0.000 0.248 397 K C -0.214 176.371 176.600 -0.026 0.000 0.978 397 K CA -0.353 55.941 56.287 0.011 0.000 0.947 397 K CB 0.519 33.024 32.500 0.008 0.000 1.165 397 K HN 0.805 nan 8.250 nan 0.000 0.445 398 E N 4.503 124.688 120.200 -0.024 0.000 2.414 398 E HA 0.100 4.447 4.350 -0.004 0.000 0.263 398 E C -1.786 174.783 176.600 -0.051 0.000 1.000 398 E CA -1.241 55.132 56.400 -0.045 0.000 0.914 398 E CB 0.613 30.294 29.700 -0.033 0.000 0.948 398 E HN 0.440 nan 8.360 nan 0.000 0.444 399 P HA 0.090 nan 4.420 nan 0.000 0.280 399 P C -0.878 176.399 177.300 -0.038 0.000 1.244 399 P CA -0.261 62.801 63.100 -0.064 0.000 0.784 399 P CB 0.747 32.393 31.700 -0.090 0.000 0.913 400 D N 2.482 122.870 120.400 -0.019 0.000 2.443 400 D HA 0.073 4.710 4.640 -0.004 0.000 0.239 400 D C 0.844 177.150 176.300 0.010 0.000 1.136 400 D CA 0.123 54.127 54.000 0.007 0.000 0.879 400 D CB 0.859 41.670 40.800 0.018 0.000 1.195 400 D HN 0.314 nan 8.370 nan 0.000 0.443 401 L N 1.706 122.954 121.223 0.042 0.000 2.514 401 L HA 0.009 4.346 4.340 -0.004 0.000 0.280 401 L C 0.969 177.884 176.870 0.074 0.000 1.223 401 L CA 0.462 55.331 54.840 0.048 0.000 0.864 401 L CB 0.044 42.205 42.059 0.169 0.000 1.118 401 L HN 0.390 nan 8.230 nan 0.000 0.494 402 T N 0.433 115.006 114.554 0.031 0.000 2.912 402 T HA 0.417 4.764 4.350 -0.004 0.000 0.288 402 T C 1.397 176.164 174.700 0.112 0.000 1.030 402 T CA -0.843 61.285 62.100 0.047 0.000 1.020 402 T CB 2.048 70.915 68.868 -0.003 0.000 1.056 402 T HN 0.370 nan 8.240 nan 0.000 0.480 403 I N 0.983 121.598 120.570 0.074 0.000 2.163 403 I HA -0.220 3.948 4.170 -0.004 0.000 0.243 403 I C 3.213 179.371 176.117 0.069 0.000 1.085 403 I CA 2.032 63.371 61.300 0.065 0.000 1.347 403 I CB -0.774 37.216 38.000 -0.017 0.000 1.044 403 I HN 0.929 nan 8.210 nan 0.000 0.408 404 K N 0.339 120.752 120.400 0.021 0.000 2.020 404 K HA -0.294 4.024 4.320 -0.004 0.000 0.212 404 K C 1.721 178.312 176.600 -0.014 0.000 1.050 404 K CA 2.297 58.584 56.287 0.000 0.000 0.929 404 K CB -1.333 31.159 32.500 -0.014 0.000 0.714 404 K HN 0.302 nan 8.250 nan 0.000 0.443 405 D N -0.564 119.801 120.400 -0.057 0.000 2.170 405 D HA -0.149 4.488 4.640 -0.004 0.000 0.193 405 D C 1.652 177.783 176.300 -0.283 0.000 1.004 405 D CA 1.529 55.414 54.000 -0.191 0.000 0.860 405 D CB -0.300 40.323 40.800 -0.294 0.000 0.931 405 D HN 0.580 nan 8.370 nan 0.000 0.448 406 F N -0.255 119.670 119.950 -0.042 0.000 2.270 406 F HA 0.088 4.612 4.527 -0.004 0.000 0.295 406 F C 2.315 178.100 175.800 -0.026 0.000 1.087 406 F CA 0.149 58.135 58.000 -0.023 0.000 1.365 406 F CB -0.238 38.721 39.000 -0.069 0.000 1.056 406 F HN -0.092 nan 8.300 nan 0.000 0.506 407 L N 0.640 121.927 121.223 0.106 0.000 2.017 407 L HA -0.240 4.097 4.340 -0.004 0.000 0.208 407 L C 2.878 179.768 176.870 0.032 0.000 1.073 407 L CA 2.023 56.891 54.840 0.047 0.000 0.745 407 L CB -1.297 40.772 42.059 0.017 0.000 0.894 407 L HN 0.126 nan 8.230 nan 0.000 0.432 408 K N 0.388 120.791 120.400 0.006 0.000 2.020 408 K HA -0.172 4.145 4.320 -0.004 0.000 0.212 408 K C 2.237 178.840 176.600 0.004 0.000 1.050 408 K CA 1.950 58.233 56.287 -0.006 0.000 0.929 408 K CB -1.602 30.877 32.500 -0.034 0.000 0.714 408 K HN 0.450 nan 8.250 nan 0.000 0.443 409 A N 0.429 123.244 122.820 -0.008 0.000 1.930 409 A HA 0.060 4.378 4.320 -0.004 0.000 0.217 409 A C 2.471 180.101 177.584 0.076 0.000 1.175 409 A CA 1.492 53.536 52.037 0.012 0.000 0.627 409 A CB -0.317 18.665 19.000 -0.031 0.000 0.815 409 A HN 0.527 nan 8.150 nan 0.000 0.443 410 I N -0.500 120.129 120.570 0.099 0.000 2.113 410 I HA -0.283 3.884 4.170 -0.004 0.000 0.238 410 I C 2.482 178.674 176.117 0.125 0.000 1.070 410 I CA 1.747 63.112 61.300 0.108 0.000 1.332 410 I CB -0.279 37.757 38.000 0.059 0.000 1.044 410 I HN 0.276 nan 8.210 nan 0.000 0.402 411 K N 0.722 121.174 120.400 0.086 0.000 2.103 411 K HA -0.198 4.119 4.320 -0.004 0.000 0.207 411 K C 2.312 178.961 176.600 0.081 0.000 1.048 411 K CA 1.752 58.088 56.287 0.082 0.000 0.930 411 K CB -0.471 32.059 32.500 0.049 0.000 0.716 411 K HN 0.426 nan 8.250 nan 0.000 0.444 412 S N 0.840 116.580 115.700 0.066 0.000 2.440 412 S HA -0.080 4.388 4.470 -0.004 0.000 0.238 412 S C 1.018 175.659 174.600 0.069 0.000 1.010 412 S CA 1.298 59.529 58.200 0.052 0.000 0.972 412 S CB -0.255 62.964 63.200 0.032 0.000 0.774 412 S HN 0.183 nan 8.310 nan 0.000 0.501 413 T N 1.179 115.804 114.554 0.119 0.000 2.856 413 T HA 0.693 5.041 4.350 -0.004 0.000 0.283 413 T C -0.022 174.766 174.700 0.147 0.000 1.008 413 T CA -0.357 61.823 62.100 0.135 0.000 0.997 413 T CB 1.590 70.577 68.868 0.198 0.000 0.992 413 T HN 0.559 nan 8.240 nan 0.000 0.454 414 R N 2.230 122.741 120.500 0.019 0.000 2.589 414 R HA 0.778 5.115 4.340 -0.004 0.000 0.293 414 R C -3.045 173.086 176.300 -0.281 0.000 0.963 414 R CA -2.201 53.853 56.100 -0.075 0.000 0.905 414 R CB -0.824 29.453 30.300 -0.039 0.000 1.144 414 R HN 0.545 nan 8.270 nan 0.000 0.459 415 P HA 0.084 nan 4.420 nan 0.000 0.262 415 P C 0.330 177.474 177.300 -0.261 0.000 1.182 415 P CA 0.148 62.902 63.100 -0.576 0.000 0.761 415 P CB 1.011 32.438 31.700 -0.455 0.000 0.795 416 T N 0.863 115.291 114.554 -0.209 0.000 2.812 416 T HA -0.022 4.326 4.350 -0.004 0.000 0.264 416 T C 1.118 175.782 174.700 -0.061 0.000 1.042 416 T CA 0.987 63.025 62.100 -0.104 0.000 1.140 416 T CB -0.309 68.515 68.868 -0.075 0.000 0.870 416 T HN 0.317 nan 8.240 nan 0.000 0.445 417 V N 1.844 121.724 119.914 -0.056 0.000 3.698 417 V HA 0.594 4.711 4.120 -0.004 0.000 0.280 417 V C -0.374 175.714 176.094 -0.010 0.000 0.995 417 V CA -1.283 61.011 62.300 -0.011 0.000 1.000 417 V CB 0.219 32.048 31.823 0.010 0.000 1.248 417 V HN 0.686 nan 8.190 nan 0.000 0.429 418 N N -3.884 114.827 118.700 0.018 0.000 2.710 418 N HA 0.433 5.171 4.740 -0.004 0.000 0.257 418 N C 0.024 175.554 175.510 0.033 0.000 1.140 418 N CA -0.111 52.949 53.050 0.017 0.000 0.953 418 N CB 1.110 39.604 38.487 0.013 0.000 1.664 418 N HN 0.834 nan 8.380 nan 0.000 0.497 419 E N 0.111 120.328 120.200 0.029 0.000 2.394 419 E HA -0.273 4.074 4.350 -0.004 0.000 0.202 419 E C 0.831 177.448 176.600 0.028 0.000 1.029 419 E CA 1.976 58.397 56.400 0.034 0.000 0.855 419 E CB -0.599 29.117 29.700 0.027 0.000 0.770 419 E HN 0.689 nan 8.360 nan 0.000 0.527 420 D N 0.126 120.539 120.400 0.022 0.000 2.255 420 D HA -0.083 4.554 4.640 -0.004 0.000 0.224 420 D C 0.984 177.292 176.300 0.014 0.000 0.997 420 D CA 1.063 55.066 54.000 0.006 0.000 0.906 420 D CB -0.343 40.457 40.800 0.000 0.000 1.047 420 D HN 0.334 nan 8.370 nan 0.000 0.458 421 D N -0.145 120.283 120.400 0.046 0.000 2.403 421 D HA -0.007 4.630 4.640 -0.004 0.000 0.260 421 D C 1.035 177.430 176.300 0.159 0.000 1.243 421 D CA 0.166 54.231 54.000 0.108 0.000 0.918 421 D CB -0.385 40.492 40.800 0.127 0.000 0.939 421 D HN 0.153 nan 8.370 nan 0.000 0.507 422 L N -1.091 120.203 121.223 0.118 0.000 3.500 422 L HA 0.288 4.626 4.340 -0.004 0.000 0.320 422 L C 1.049 177.995 176.870 0.127 0.000 1.205 422 L CA -0.052 54.877 54.840 0.149 0.000 1.117 422 L CB 0.226 42.355 42.059 0.115 0.000 1.542 422 L HN 0.062 nan 8.230 nan 0.000 0.622 423 L N 0.533 121.796 121.223 0.067 0.000 2.307 423 L HA 0.071 4.408 4.340 -0.004 0.000 0.211 423 L C 2.692 179.575 176.870 0.022 0.000 1.099 423 L CA 1.374 56.234 54.840 0.033 0.000 0.816 423 L CB -0.109 41.947 42.059 -0.006 0.000 0.952 423 L HN 0.213 nan 8.230 nan 0.000 0.455 424 K N -0.742 119.644 120.400 -0.024 0.000 2.147 424 K HA -0.178 4.140 4.320 -0.004 0.000 0.205 424 K C 1.804 178.543 176.600 0.232 0.000 1.049 424 K CA 1.468 57.678 56.287 -0.128 0.000 0.936 424 K CB -0.706 31.362 32.500 -0.720 0.000 0.722 424 K HN 0.436 nan 8.250 nan 0.000 0.446 425 Q N -0.380 119.631 119.800 0.351 0.000 1.948 425 Q HA -0.202 4.135 4.340 -0.004 0.000 0.205 425 Q C 2.605 178.760 176.000 0.259 0.000 0.992 425 Q CA 2.458 58.509 55.803 0.413 0.000 0.849 425 Q CB -0.987 27.999 28.738 0.414 0.000 0.918 425 Q HN 0.808 nan 8.270 nan 0.000 0.421 426 E N 1.206 121.464 120.200 0.096 0.000 2.065 426 E HA -0.323 4.025 4.350 -0.004 0.000 0.201 426 E C 2.154 178.800 176.600 0.077 0.000 1.016 426 E CA 2.887 59.292 56.400 0.008 0.000 0.818 426 E CB -1.499 28.201 29.700 0.000 0.000 0.749 426 E HN 0.609 nan 8.360 nan 0.000 0.453 427 Q N -0.824 119.032 119.800 0.093 0.000 2.045 427 Q HA -0.110 4.228 4.340 -0.004 0.000 0.206 427 Q C 2.262 178.345 176.000 0.138 0.000 0.991 427 Q CA 2.162 58.013 55.803 0.081 0.000 0.851 427 Q CB -1.104 27.655 28.738 0.035 0.000 0.911 427 Q HN 0.830 nan 8.270 nan 0.000 0.418 428 F N 1.721 121.725 119.950 0.089 0.000 2.069 428 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 428 F C 2.447 178.288 175.800 0.068 0.000 1.113 428 F CA 2.617 60.675 58.000 0.095 0.000 1.214 428 F CB -0.330 38.732 39.000 0.104 0.000 0.978 428 F HN 0.304 nan 8.300 nan 0.000 0.474 429 T N 0.257 114.968 114.554 0.261 0.000 2.897 429 T HA -0.188 4.159 4.350 -0.004 0.000 0.271 429 T C 2.153 176.996 174.700 0.238 0.000 1.084 429 T CA 1.568 63.724 62.100 0.093 0.000 1.123 429 T CB -0.664 68.210 68.868 0.010 0.000 0.865 429 T HN 0.466 nan 8.240 nan 0.000 0.496 430 R N 1.733 122.349 120.500 0.193 0.000 2.066 430 R HA 0.022 4.360 4.340 -0.004 0.000 0.224 430 R C 2.033 178.414 176.300 0.135 0.000 1.122 430 R CA 1.486 57.684 56.100 0.164 0.000 0.974 430 R CB -1.151 29.192 30.300 0.072 0.000 0.871 430 R HN 0.398 nan 8.270 nan 0.000 0.435 431 D N 0.113 120.544 120.400 0.052 0.000 2.128 431 D HA -0.048 4.590 4.640 -0.004 0.000 0.213 431 D C 1.081 177.261 176.300 -0.201 0.000 0.983 431 D CA 1.328 55.276 54.000 -0.087 0.000 0.889 431 D CB -0.983 39.748 40.800 -0.115 0.000 1.018 431 D HN 0.583 nan 8.370 nan 0.000 0.448 432 F N 0.082 119.708 119.950 -0.539 0.000 2.600 432 F HA -0.227 4.297 4.527 -0.004 0.000 0.183 432 F C 0.848 176.490 175.800 -0.264 0.000 1.068 432 F CA 0.062 57.693 58.000 -0.615 0.000 0.810 432 F CB -1.704 36.883 39.000 -0.689 0.000 0.643 432 F HN -0.016 nan 8.300 nan 0.000 0.838 433 G N 0.944 109.549 108.800 -0.325 0.000 2.813 433 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.208 433 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.208 433 G C 0.329 175.124 174.900 -0.176 0.000 1.395 433 G CA 0.384 45.316 45.100 -0.280 0.000 0.849 433 G HN 0.673 nan 8.290 nan 0.000 0.617 434 Q N 2.279 122.028 119.800 -0.085 0.000 3.128 434 Q HA 0.249 4.587 4.340 -0.004 0.000 0.332 434 Q C 0.675 176.685 176.000 0.017 0.000 1.236 434 Q CA 0.336 56.125 55.803 -0.023 0.000 1.163 434 Q CB -0.573 28.171 28.738 0.010 0.000 1.132 434 Q HN 0.621 nan 8.270 nan 0.000 0.454 435 E N 0.000 120.201 120.200 0.002 0.000 2.725 435 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 435 E CA 0.000 56.441 56.400 0.069 0.000 0.976 435 E CB 0.000 29.717 29.700 0.029 0.000 0.812 435 E HN 0.000 nan 8.360 nan 0.000 0.440