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_A DATA FIRST_RESID 119 DATA SEQUENCE LSSAILSEKP NVKWEDVAGL EGAKEALKEA VILPVKFPHL FKGNRKPTSG DATA SEQUENCE ILLYGPPGTG KSYLAKAVAT EANSTFFSVS SSDLVSKWMG ESEKLVKQLF DATA SEQUENCE AMARENKPSI IFIDQVDALT GTRGEGESEA SRRIKTELLV QMNGVGNDSQ DATA SEQUENCE GVLVLGATNI PWQLDSAIRR RFERRIYIPL PDLAARTTMF EINVGDTPCV DATA SEQUENCE LTKEDYRTLG AMTEGYSGSD IAVVVKDALM QPIRKIQSAT HFKDVSTEDD DATA SEQUENCE ETRKLTPCSP GDDGAIEMSW TDIEADELKE PDLTIKDFLK AIKSTRPTVN DATA SEQUENCE EDDLLKQEQF TRDFGQEGN 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 0.000 176.843 176.870 -0.045 0.000 1.165 119 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 119 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 120 S N -0.999 114.661 115.700 -0.066 0.000 3.497 120 S HA 0.703 5.169 4.470 -0.006 0.000 0.319 120 S C 0.423 174.951 174.600 -0.121 0.000 1.195 120 S CA 0.382 58.545 58.200 -0.062 0.000 1.118 120 S CB 1.451 64.633 63.200 -0.030 0.000 1.495 120 S HN 0.584 nan 8.310 nan 0.000 0.655 121 S N 0.779 116.423 115.700 -0.093 0.000 4.159 121 S HA -0.360 4.107 4.470 -0.006 0.000 0.538 121 S C 1.531 176.004 174.600 -0.212 0.000 1.856 121 S CA 1.997 60.126 58.200 -0.118 0.000 4.240 121 S CB -1.750 61.368 63.200 -0.136 0.000 0.335 121 S HN 1.452 nan 8.310 nan 0.000 0.455 122 A N 1.560 124.033 122.820 -0.578 0.000 2.125 122 A HA 0.255 4.572 4.320 -0.006 0.000 0.219 122 A C 0.844 178.233 177.584 -0.325 0.000 1.156 122 A CA 1.249 52.853 52.037 -0.722 0.000 0.671 122 A CB -0.557 17.471 19.000 -1.619 0.000 0.794 122 A HN 0.528 nan 8.150 nan 0.000 0.459 123 I N 0.828 121.264 120.570 -0.224 0.000 2.433 123 I HA 0.341 4.507 4.170 -0.006 0.000 0.292 123 I C -0.780 175.313 176.117 -0.041 0.000 1.001 123 I CA -0.582 60.651 61.300 -0.111 0.000 1.119 123 I CB 1.710 39.647 38.000 -0.106 0.000 1.289 123 I HN 0.002 nan 8.210 nan 0.000 0.438 124 L N 4.615 125.835 121.223 -0.005 0.000 2.322 124 L HA 0.566 4.902 4.340 -0.006 0.000 0.279 124 L C 0.085 176.979 176.870 0.040 0.000 1.036 124 L CA -0.346 54.505 54.840 0.020 0.000 0.807 124 L CB 1.610 43.688 42.059 0.032 0.000 1.226 124 L HN 0.561 nan 8.230 nan 0.000 0.433 125 S N 1.135 116.859 115.700 0.040 0.000 2.689 125 S HA 0.775 5.241 4.470 -0.006 0.000 0.306 125 S C -0.973 173.588 174.600 -0.064 0.000 1.104 125 S CA -0.656 57.531 58.200 -0.023 0.000 0.973 125 S CB 2.237 65.485 63.200 0.081 0.000 1.121 125 S HN 0.786 nan 8.310 nan 0.000 0.523 126 E N -0.151 119.956 120.200 -0.155 0.000 2.418 126 E HA 0.170 4.516 4.350 -0.006 0.000 0.283 126 E C -1.928 174.576 176.600 -0.160 0.000 1.178 126 E CA -0.881 55.452 56.400 -0.113 0.000 0.929 126 E CB 0.329 29.989 29.700 -0.066 0.000 1.177 126 E HN 0.230 nan 8.360 nan 0.000 0.429 127 K N 2.674 122.991 120.400 -0.139 0.000 2.231 127 K HA 0.322 4.639 4.320 -0.006 0.000 0.275 127 K C -2.179 174.322 176.600 -0.166 0.000 1.105 127 K CA -1.809 54.389 56.287 -0.148 0.000 0.931 127 K CB 0.489 32.919 32.500 -0.117 0.000 1.296 127 K HN 0.317 nan 8.250 nan 0.000 0.446 128 P HA 0.199 nan 4.420 nan 0.000 0.276 128 P C -0.783 176.354 177.300 -0.272 0.000 1.261 128 P CA -0.414 62.517 63.100 -0.280 0.000 0.800 128 P CB 0.829 32.259 31.700 -0.451 0.000 1.066 129 N N -0.245 118.289 118.700 -0.276 0.000 2.571 129 N HA 0.190 4.926 4.740 -0.006 0.000 0.298 129 N C -1.523 173.821 175.510 -0.276 0.000 1.671 129 N CA -0.187 52.718 53.050 -0.241 0.000 0.900 129 N CB 0.026 38.410 38.487 -0.171 0.000 1.365 129 N HN -0.018 nan 8.380 nan 0.000 0.493 130 V N 1.264 120.950 119.914 -0.380 0.000 2.350 130 V HA 0.389 4.505 4.120 -0.006 0.000 0.276 130 V C 0.343 176.192 176.094 -0.408 0.000 1.028 130 V CA -0.631 61.410 62.300 -0.431 0.000 0.860 130 V CB 1.219 32.626 31.823 -0.694 0.000 0.990 130 V HN 0.132 nan 8.190 nan 0.000 0.453 131 K N 3.013 123.241 120.400 -0.288 0.000 2.090 131 K HA 0.307 4.623 4.320 -0.006 0.000 0.249 131 K C 0.610 177.127 176.600 -0.138 0.000 0.995 131 K CA -0.317 55.799 56.287 -0.285 0.000 0.914 131 K CB 1.204 33.605 32.500 -0.166 0.000 1.057 131 K HN 0.596 nan 8.250 nan 0.000 0.462 132 W N 0.877 122.133 121.300 -0.073 0.000 2.325 132 W HA -0.230 4.427 4.660 -0.006 0.000 0.299 132 W C 1.597 178.106 176.519 -0.018 0.000 1.215 132 W CA 0.525 57.844 57.345 -0.044 0.000 1.244 132 W CB -0.030 29.412 29.460 -0.030 0.000 1.140 132 W HN 0.688 nan 8.180 nan 0.000 0.523 133 E N 0.075 120.394 120.200 0.199 0.000 2.204 133 E HA -0.173 4.173 4.350 -0.006 0.000 0.195 133 E C 1.357 178.019 176.600 0.102 0.000 0.990 133 E CA 1.352 57.823 56.400 0.119 0.000 0.821 133 E CB -0.469 29.274 29.700 0.072 0.000 0.750 133 E HN 0.187 nan 8.360 nan 0.000 0.477 134 D N -0.412 120.047 120.400 0.099 0.000 2.312 134 D HA -0.032 4.604 4.640 -0.006 0.000 0.211 134 D C -0.161 176.314 176.300 0.291 0.000 0.964 134 D CA 0.379 54.470 54.000 0.151 0.000 0.877 134 D CB 0.278 41.143 40.800 0.108 0.000 0.924 134 D HN -0.011 nan 8.370 nan 0.000 0.515 135 V N 1.355 121.423 119.914 0.256 0.000 2.383 135 V HA 0.451 4.567 4.120 -0.006 0.000 0.275 135 V C 0.349 176.524 176.094 0.135 0.000 1.036 135 V CA -1.132 61.329 62.300 0.268 0.000 0.889 135 V CB 1.196 33.183 31.823 0.274 0.000 0.985 135 V HN 0.048 nan 8.190 nan 0.000 0.459 136 A N 4.812 127.673 122.820 0.068 0.000 2.396 136 A HA 0.654 4.970 4.320 -0.006 0.000 0.279 136 A C 1.184 178.780 177.584 0.020 0.000 1.165 136 A CA 0.630 52.682 52.037 0.025 0.000 0.824 136 A CB -0.498 18.494 19.000 -0.012 0.000 1.100 136 A HN 1.858 nan 8.150 nan 0.000 0.516 137 G N 1.578 110.389 108.800 0.019 0.000 2.556 137 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.283 137 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.283 137 G C 0.637 175.539 174.900 0.004 0.000 1.177 137 G CA 0.197 45.302 45.100 0.009 0.000 0.978 137 G HN 1.851 nan 8.290 nan 0.000 0.554 138 L N -0.487 120.733 121.223 -0.005 0.000 4.137 138 L HA -0.277 4.060 4.340 -0.006 0.000 0.421 138 L C 1.903 178.745 176.870 -0.047 0.000 1.162 138 L CA 1.479 56.308 54.840 -0.019 0.000 0.978 138 L CB -1.273 40.782 42.059 -0.008 0.000 1.957 138 L HN 0.770 nan 8.230 nan 0.000 0.978 139 E N 0.265 120.437 120.200 -0.045 0.000 2.108 139 E HA -0.227 4.120 4.350 -0.006 0.000 0.203 139 E C 2.104 178.649 176.600 -0.090 0.000 1.022 139 E CA 1.803 58.158 56.400 -0.075 0.000 0.823 139 E CB -0.333 29.339 29.700 -0.047 0.000 0.744 139 E HN 0.691 nan 8.360 nan 0.000 0.456 140 G N 0.290 109.060 108.800 -0.050 0.000 2.418 140 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.217 140 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.217 140 G C 1.660 176.529 174.900 -0.053 0.000 1.158 140 G CA 1.043 46.121 45.100 -0.037 0.000 0.771 140 G HN 0.411 nan 8.290 nan 0.000 0.545 141 A N 1.013 123.802 122.820 -0.052 0.000 1.873 141 A HA 0.034 4.351 4.320 -0.006 0.000 0.215 141 A C 2.318 179.828 177.584 -0.124 0.000 1.186 141 A CA 1.871 53.877 52.037 -0.052 0.000 0.616 141 A CB -0.358 18.621 19.000 -0.035 0.000 0.823 141 A HN 0.323 nan 8.150 nan 0.000 0.442 142 K N -0.422 119.851 120.400 -0.211 0.000 2.034 142 K HA -0.270 4.047 4.320 -0.006 0.000 0.214 142 K C 2.037 178.303 176.600 -0.558 0.000 1.051 142 K CA 1.833 57.809 56.287 -0.518 0.000 0.931 142 K CB -0.303 31.845 32.500 -0.585 0.000 0.715 142 K HN 0.525 nan 8.250 nan 0.000 0.446 143 E N 1.139 121.132 120.200 -0.344 0.000 2.033 143 E HA -0.215 4.132 4.350 -0.006 0.000 0.199 143 E C 1.904 178.420 176.600 -0.140 0.000 1.011 143 E CA 1.901 58.162 56.400 -0.233 0.000 0.815 143 E CB -0.446 29.176 29.700 -0.130 0.000 0.755 143 E HN 0.277 nan 8.360 nan 0.000 0.451 144 A N 0.383 123.154 122.820 -0.081 0.000 1.929 144 A HA -0.266 4.050 4.320 -0.006 0.000 0.221 144 A C 2.434 180.023 177.584 0.009 0.000 1.211 144 A CA 2.226 54.257 52.037 -0.009 0.000 0.657 144 A CB -1.086 17.924 19.000 0.016 0.000 0.827 144 A HN 0.382 nan 8.150 nan 0.000 0.462 145 L N -1.214 119.993 121.223 -0.026 0.000 2.156 145 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 145 L C 2.547 179.476 176.870 0.099 0.000 1.095 145 L CA 1.555 56.433 54.840 0.062 0.000 0.770 145 L CB -0.354 41.778 42.059 0.121 0.000 0.914 145 L HN 0.360 nan 8.230 nan 0.000 0.439 146 K N 0.112 120.514 120.400 0.003 0.000 2.032 146 K HA -0.256 4.061 4.320 -0.006 0.000 0.209 146 K C 2.034 178.701 176.600 0.112 0.000 1.048 146 K CA 1.747 58.090 56.287 0.094 0.000 0.927 146 K CB -0.226 32.271 32.500 -0.005 0.000 0.712 146 K HN 0.284 nan 8.250 nan 0.000 0.441 147 E N 0.738 120.990 120.200 0.087 0.000 2.077 147 E HA -0.194 4.153 4.350 -0.006 0.000 0.193 147 E C 1.919 178.612 176.600 0.156 0.000 0.989 147 E CA 1.141 57.620 56.400 0.132 0.000 0.800 147 E CB -0.018 29.747 29.700 0.110 0.000 0.746 147 E HN 0.350 nan 8.360 nan 0.000 0.452 148 A N -0.096 122.799 122.820 0.125 0.000 1.970 148 A HA -0.006 4.310 4.320 -0.006 0.000 0.216 148 A C 2.016 179.650 177.584 0.083 0.000 1.170 148 A CA 1.136 53.244 52.037 0.118 0.000 0.645 148 A CB 0.261 19.330 19.000 0.115 0.000 0.816 148 A HN 0.222 nan 8.150 nan 0.000 0.447 149 V N -1.562 118.411 119.914 0.100 0.000 2.948 149 V HA 0.089 4.205 4.120 -0.006 0.000 0.234 149 V C 2.007 178.137 176.094 0.059 0.000 1.205 149 V CA 0.669 63.014 62.300 0.075 0.000 1.234 149 V CB -0.451 31.442 31.823 0.116 0.000 1.020 149 V HN 0.339 nan 8.190 nan 0.000 0.491 150 I N 0.243 120.878 120.570 0.108 0.000 2.353 150 I HA -0.113 4.054 4.170 -0.006 0.000 0.248 150 I C 2.181 178.307 176.117 0.015 0.000 1.119 150 I CA 1.250 62.591 61.300 0.068 0.000 1.417 150 I CB -0.464 37.620 38.000 0.141 0.000 1.078 150 I HN 0.252 nan 8.210 nan 0.000 0.421 151 L N 2.112 123.394 121.223 0.098 0.000 1.989 151 L HA -0.119 4.218 4.340 -0.006 0.000 0.211 151 L C -0.487 176.508 176.870 0.208 0.000 1.071 151 L CA 2.392 57.349 54.840 0.195 0.000 0.749 151 L CB -1.812 40.435 42.059 0.314 0.000 0.890 151 L HN 0.148 nan 8.230 nan 0.000 0.431 152 P HA -0.132 nan 4.420 nan 0.000 0.216 152 P C 2.077 179.338 177.300 -0.065 0.000 1.153 152 P CA 1.593 64.649 63.100 -0.073 0.000 0.848 152 P CB -0.089 31.324 31.700 -0.479 0.000 0.787 153 V N 1.157 121.021 119.914 -0.085 0.000 2.255 153 V HA -0.246 3.871 4.120 -0.006 0.000 0.247 153 V C 2.860 178.867 176.094 -0.144 0.000 1.051 153 V CA 2.268 64.509 62.300 -0.099 0.000 1.018 153 V CB -1.111 30.663 31.823 -0.081 0.000 0.641 153 V HN 0.165 nan 8.190 nan 0.000 0.445 154 K N -0.323 119.927 120.400 -0.250 0.000 2.031 154 K HA -0.053 4.264 4.320 -0.006 0.000 0.205 154 K C 0.556 176.860 176.600 -0.494 0.000 1.049 154 K CA 1.227 57.233 56.287 -0.469 0.000 0.939 154 K CB -0.028 32.003 32.500 -0.781 0.000 0.717 154 K HN 0.469 nan 8.250 nan 0.000 0.438 155 F N 2.066 122.037 119.950 0.036 0.000 2.366 155 F HA 0.301 4.824 4.527 -0.006 0.000 0.328 155 F C -1.831 173.994 175.800 0.040 0.000 1.180 155 F CA -2.276 55.741 58.000 0.027 0.000 1.232 155 F CB 1.232 40.286 39.000 0.090 0.000 1.513 155 F HN 0.067 nan 8.300 nan 0.000 0.540 156 P HA -0.184 nan 4.420 nan 0.000 0.227 156 P C -0.021 177.377 177.300 0.163 0.000 1.145 156 P CA 1.487 64.612 63.100 0.041 0.000 0.769 156 P CB -0.313 31.343 31.700 -0.073 0.000 0.769 157 H N -3.193 116.023 119.070 0.243 0.000 2.779 157 H HA 0.345 4.897 4.556 -0.006 0.000 0.230 157 H C 0.821 176.250 175.328 0.169 0.000 1.365 157 H CA -0.811 55.348 56.048 0.184 0.000 1.086 157 H CB -1.074 28.758 29.762 0.117 0.000 2.038 157 H HN -0.051 nan 8.280 nan 0.000 0.558 158 L N -0.510 120.956 121.223 0.404 0.000 2.558 158 L HA 0.182 4.518 4.340 -0.006 0.000 0.225 158 L C 0.127 176.959 176.870 -0.062 0.000 1.128 158 L CA 0.626 55.553 54.840 0.145 0.000 0.868 158 L CB -0.040 42.070 42.059 0.085 0.000 1.006 158 L HN 0.281 nan 8.230 nan 0.000 0.454 159 F N 0.023 120.049 119.950 0.127 0.000 2.855 159 F HA 0.244 4.768 4.527 -0.006 0.000 0.317 159 F C 0.879 176.729 175.800 0.084 0.000 1.169 159 F CA -0.643 57.413 58.000 0.094 0.000 1.299 159 F CB 0.053 39.105 39.000 0.086 0.000 0.962 159 F HN -0.202 nan 8.300 nan 0.000 0.506 160 K N 0.294 120.799 120.400 0.175 0.000 2.336 160 K HA 0.414 4.730 4.320 -0.006 0.000 0.262 160 K C 1.088 177.736 176.600 0.079 0.000 0.992 160 K CA 0.647 57.003 56.287 0.116 0.000 0.927 160 K CB 0.157 32.700 32.500 0.071 0.000 0.956 160 K HN 0.398 nan 8.250 nan 0.000 0.495 161 G N 1.789 110.630 108.800 0.068 0.000 2.569 161 G HA2 -0.330 3.627 3.960 -0.006 0.000 0.259 161 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.259 161 G C 0.379 175.316 174.900 0.062 0.000 1.263 161 G CA 0.228 45.358 45.100 0.050 0.000 0.928 161 G HN 0.689 nan 8.290 nan 0.000 0.572 162 N N 0.726 119.454 118.700 0.047 0.000 2.609 162 N HA -0.035 4.701 4.740 -0.006 0.000 0.190 162 N C 1.383 176.935 175.510 0.070 0.000 1.157 162 N CA 1.019 54.100 53.050 0.052 0.000 0.918 162 N CB -0.046 38.463 38.487 0.036 0.000 0.978 162 N HN 0.563 nan 8.380 nan 0.000 0.448 163 R N 1.474 122.018 120.500 0.073 0.000 2.287 163 R HA 0.100 4.437 4.340 -0.006 0.000 0.327 163 R C -0.809 175.651 176.300 0.266 0.000 1.109 163 R CA -0.301 55.860 56.100 0.101 0.000 1.013 163 R CB 0.025 30.306 30.300 -0.031 0.000 1.126 163 R HN -0.215 nan 8.270 nan 0.000 0.503 164 K N 4.163 124.739 120.400 0.294 0.000 2.166 164 K HA 0.515 4.832 4.320 -0.006 0.000 0.245 164 K C -2.237 174.546 176.600 0.306 0.000 0.967 164 K CA -2.205 54.277 56.287 0.325 0.000 0.863 164 K CB 1.514 34.107 32.500 0.155 0.000 1.107 164 K HN 0.469 nan 8.250 nan 0.000 0.436 165 P HA 0.148 nan 4.420 nan 0.000 0.276 165 P C -0.611 176.649 177.300 -0.067 0.000 1.261 165 P CA -0.315 62.594 63.100 -0.318 0.000 0.800 165 P CB 0.235 31.520 31.700 -0.692 0.000 1.066 166 T N 0.147 114.681 114.554 -0.033 0.000 2.780 166 T HA 0.183 4.529 4.350 -0.006 0.000 0.294 166 T C 1.421 176.138 174.700 0.028 0.000 0.949 166 T CA -0.175 61.947 62.100 0.038 0.000 1.074 166 T CB 0.231 69.148 68.868 0.082 0.000 0.910 166 T HN 0.446 nan 8.240 nan 0.000 0.501 167 S N 1.873 117.597 115.700 0.040 0.000 2.470 167 S HA 0.265 4.731 4.470 -0.006 0.000 0.222 167 S C 1.098 175.744 174.600 0.078 0.000 1.024 167 S CA -0.214 58.010 58.200 0.040 0.000 0.931 167 S CB 0.238 63.450 63.200 0.021 0.000 0.791 167 S HN 0.847 nan 8.310 nan 0.000 0.513 168 G N 0.963 109.828 108.800 0.108 0.000 2.609 168 G HA2 0.703 4.659 3.960 -0.006 0.000 0.308 168 G HA3 0.703 4.659 3.960 -0.006 0.000 0.308 168 G C -1.234 173.881 174.900 0.359 0.000 1.369 168 G CA -0.784 44.453 45.100 0.229 0.000 0.958 168 G HN 0.346 nan 8.290 nan 0.000 0.499 169 I N 2.420 123.243 120.570 0.422 0.000 2.478 169 I HA 0.282 4.448 4.170 -0.006 0.000 0.287 169 I C -0.815 175.346 176.117 0.073 0.000 1.042 169 I CA -0.780 60.675 61.300 0.257 0.000 1.067 169 I CB 2.182 40.289 38.000 0.179 0.000 1.233 169 I HN 0.305 nan 8.210 nan 0.000 0.431 170 L N 7.715 128.906 121.223 -0.053 0.000 2.325 170 L HA 0.578 4.914 4.340 -0.006 0.000 0.279 170 L C -1.067 175.790 176.870 -0.023 0.000 1.054 170 L CA -0.076 54.577 54.840 -0.312 0.000 0.804 170 L CB 1.185 43.026 42.059 -0.362 0.000 1.200 170 L HN 0.446 nan 8.230 nan 0.000 0.436 171 L N 6.214 127.401 121.223 -0.061 0.000 2.316 171 L HA 0.420 4.756 4.340 -0.006 0.000 0.280 171 L C -1.168 175.711 176.870 0.016 0.000 1.006 171 L CA -0.805 54.041 54.840 0.011 0.000 0.836 171 L CB 0.870 42.944 42.059 0.024 0.000 1.221 171 L HN 0.617 nan 8.230 nan 0.000 0.418 172 Y N 1.338 121.601 120.300 -0.062 0.000 2.528 172 Y HA 1.006 5.552 4.550 -0.006 0.000 0.335 172 Y C 0.184 176.025 175.900 -0.099 0.000 1.093 172 Y CA -1.197 56.837 58.100 -0.109 0.000 1.134 172 Y CB 2.001 40.362 38.460 -0.165 0.000 1.253 172 Y HN 0.561 nan 8.280 nan 0.000 0.478 173 G N 0.786 109.520 108.800 -0.110 0.000 2.322 173 G HA2 0.441 4.398 3.960 -0.006 0.000 0.295 173 G HA3 0.441 4.398 3.960 -0.006 0.000 0.295 173 G C -3.577 171.283 174.900 -0.066 0.000 1.369 173 G CA -1.365 43.591 45.100 -0.241 0.000 0.821 173 G HN 0.514 nan 8.290 nan 0.000 0.536 174 P HA 0.388 nan 4.420 nan 0.000 0.276 174 P C -2.674 174.612 177.300 -0.024 0.000 1.261 174 P CA -1.525 61.588 63.100 0.021 0.000 0.800 174 P CB -0.050 31.688 31.700 0.064 0.000 1.066 175 P HA 0.121 nan 4.420 nan 0.000 0.263 175 P C 0.778 178.063 177.300 -0.026 0.000 1.195 175 P CA 1.256 64.344 63.100 -0.020 0.000 0.762 175 P CB -0.285 31.407 31.700 -0.012 0.000 0.799 176 G N 2.205 110.987 108.800 -0.031 0.000 2.154 176 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.186 176 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.186 176 G C 0.640 175.511 174.900 -0.049 0.000 1.000 176 G CA 0.259 45.337 45.100 -0.037 0.000 0.664 176 G HN 0.584 nan 8.290 nan 0.000 0.513 177 T N -1.903 112.618 114.554 -0.056 0.000 3.129 177 T HA 0.468 4.814 4.350 -0.006 0.000 0.251 177 T C 2.026 176.692 174.700 -0.057 0.000 1.117 177 T CA 1.464 63.520 62.100 -0.073 0.000 1.034 177 T CB 0.508 69.301 68.868 -0.125 0.000 0.968 177 T HN 2.107 nan 8.240 nan 0.000 0.526 178 G N 1.528 110.310 108.800 -0.031 0.000 2.184 178 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.206 178 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.206 178 G C 0.864 175.806 174.900 0.071 0.000 0.995 178 G CA 0.144 45.253 45.100 0.014 0.000 0.651 178 G HN 0.478 nan 8.290 nan 0.000 0.511 179 K N 0.834 121.268 120.400 0.056 0.000 2.059 179 K HA -0.144 4.173 4.320 -0.006 0.000 0.212 179 K C 2.638 179.349 176.600 0.185 0.000 1.050 179 K CA 1.960 58.318 56.287 0.119 0.000 0.927 179 K CB -0.284 32.284 32.500 0.113 0.000 0.714 179 K HN 0.442 nan 8.250 nan 0.000 0.447 180 S N 0.493 116.265 115.700 0.120 0.000 2.355 180 S HA -0.169 4.297 4.470 -0.006 0.000 0.222 180 S C 1.847 176.338 174.600 -0.183 0.000 1.031 180 S CA 1.040 59.162 58.200 -0.131 0.000 0.993 180 S CB -0.539 62.611 63.200 -0.083 0.000 0.859 180 S HN 0.288 nan 8.310 nan 0.000 0.453 181 Y N 1.907 122.104 120.300 -0.172 0.000 2.128 181 Y HA -0.115 4.432 4.550 -0.006 0.000 0.284 181 Y C 2.201 178.001 175.900 -0.167 0.000 1.154 181 Y CA 1.060 59.052 58.100 -0.181 0.000 1.149 181 Y CB -0.534 37.860 38.460 -0.110 0.000 0.976 181 Y HN 0.170 nan 8.280 nan 0.000 0.505 182 L N 0.014 121.267 121.223 0.051 0.000 2.131 182 L HA -0.083 4.254 4.340 -0.006 0.000 0.210 182 L C 2.356 179.224 176.870 -0.003 0.000 1.092 182 L CA 1.936 56.814 54.840 0.063 0.000 0.759 182 L CB -1.265 40.874 42.059 0.133 0.000 0.903 182 L HN 0.237 nan 8.230 nan 0.000 0.435 183 A N -0.391 122.404 122.820 -0.041 0.000 1.858 183 A HA -0.217 4.099 4.320 -0.006 0.000 0.216 183 A C 2.238 179.617 177.584 -0.341 0.000 1.190 183 A CA 1.861 53.892 52.037 -0.009 0.000 0.617 183 A CB -0.493 18.606 19.000 0.165 0.000 0.827 183 A HN 0.469 nan 8.150 nan 0.000 0.443 184 K N -0.128 119.802 120.400 -0.784 0.000 2.052 184 K HA -0.248 4.069 4.320 -0.006 0.000 0.215 184 K C 2.310 178.520 176.600 -0.650 0.000 1.053 184 K CA 1.526 57.204 56.287 -1.015 0.000 0.934 184 K CB -0.615 31.304 32.500 -0.968 0.000 0.717 184 K HN 0.448 nan 8.250 nan 0.000 0.450 185 A N 1.488 123.976 122.820 -0.553 0.000 1.892 185 A HA -0.183 4.134 4.320 -0.006 0.000 0.218 185 A C 2.532 179.716 177.584 -0.666 0.000 1.188 185 A CA 1.971 53.687 52.037 -0.535 0.000 0.631 185 A CB -0.942 17.871 19.000 -0.311 0.000 0.822 185 A HN 0.118 nan 8.150 nan 0.000 0.447 186 V N -0.306 119.382 119.914 -0.378 0.000 2.231 186 V HA -0.315 3.801 4.120 -0.006 0.000 0.248 186 V C 3.095 179.027 176.094 -0.271 0.000 1.054 186 V CA 2.342 64.502 62.300 -0.232 0.000 1.015 186 V CB -1.258 30.627 31.823 0.104 0.000 0.638 186 V HN 0.666 nan 8.190 nan 0.000 0.444 187 A N -0.716 121.978 122.820 -0.210 0.000 1.940 187 A HA -0.244 4.072 4.320 -0.006 0.000 0.219 187 A C 2.345 179.777 177.584 -0.254 0.000 1.176 187 A CA 2.612 54.551 52.037 -0.163 0.000 0.631 187 A CB -0.937 18.016 19.000 -0.079 0.000 0.814 187 A HN 0.568 nan 8.150 nan 0.000 0.446 188 T N 0.013 114.344 114.554 -0.372 0.000 2.812 188 T HA -0.069 4.277 4.350 -0.006 0.000 0.264 188 T C 1.503 175.972 174.700 -0.384 0.000 1.042 188 T CA 1.286 63.167 62.100 -0.363 0.000 1.140 188 T CB -0.191 68.433 68.868 -0.407 0.000 0.870 188 T HN 0.463 nan 8.240 nan 0.000 0.445 189 E N 1.176 121.044 120.200 -0.554 0.000 2.516 189 E HA 0.145 4.491 4.350 -0.006 0.000 0.199 189 E C 1.264 177.692 176.600 -0.287 0.000 1.069 189 E CA 0.158 56.210 56.400 -0.579 0.000 0.876 189 E CB -0.060 28.908 29.700 -1.220 0.000 0.843 189 E HN 0.508 nan 8.360 nan 0.000 0.530 190 A N 1.217 123.902 122.820 -0.224 0.000 2.610 190 A HA 0.125 4.442 4.320 -0.006 0.000 0.291 190 A C 0.344 177.857 177.584 -0.119 0.000 1.116 190 A CA -0.431 51.531 52.037 -0.126 0.000 0.963 190 A CB -0.252 18.703 19.000 -0.075 0.000 1.220 190 A HN 0.101 nan 8.150 nan 0.000 0.530 191 N N 0.392 119.005 118.700 -0.146 0.000 2.684 191 N HA -0.188 4.549 4.740 -0.006 0.000 0.284 191 N C -0.295 175.155 175.510 -0.100 0.000 1.067 191 N CA 1.203 54.178 53.050 -0.125 0.000 0.791 191 N CB -0.903 37.522 38.487 -0.103 0.000 0.934 191 N HN 0.551 nan 8.380 nan 0.000 0.566 192 S N -0.008 115.625 115.700 -0.111 0.000 2.697 192 S HA 0.821 5.287 4.470 -0.006 0.000 0.289 192 S C -0.723 173.808 174.600 -0.114 0.000 1.149 192 S CA -0.047 58.102 58.200 -0.084 0.000 0.850 192 S CB 1.119 64.285 63.200 -0.056 0.000 1.151 192 S HN 0.425 nan 8.310 nan 0.000 0.491 193 T N 0.857 115.331 114.554 -0.133 0.000 2.859 193 T HA 0.647 4.994 4.350 -0.006 0.000 0.281 193 T C -1.062 173.386 174.700 -0.420 0.000 1.005 193 T CA -0.420 61.501 62.100 -0.299 0.000 1.025 193 T CB 0.993 69.639 68.868 -0.368 0.000 0.977 193 T HN 0.410 nan 8.240 nan 0.000 0.458 194 F N 2.998 122.544 119.950 -0.673 0.000 2.375 194 F HA 0.638 5.162 4.527 -0.006 0.000 0.361 194 F C -1.640 173.792 175.800 -0.613 0.000 1.117 194 F CA -2.041 55.665 58.000 -0.491 0.000 1.037 194 F CB 0.462 39.268 39.000 -0.323 0.000 1.192 194 F HN 0.543 nan 8.300 nan 0.000 0.452 195 F N 4.134 123.816 119.950 -0.446 0.000 2.426 195 F HA 0.535 5.059 4.527 -0.006 0.000 0.348 195 F C -0.051 175.442 175.800 -0.512 0.000 1.124 195 F CA -0.739 57.032 58.000 -0.381 0.000 1.008 195 F CB 1.828 40.670 39.000 -0.264 0.000 1.139 195 F HN 0.430 nan 8.300 nan 0.000 0.452 196 S N 2.732 118.297 115.700 -0.226 0.000 2.547 196 S HA 0.797 5.264 4.470 -0.006 0.000 0.281 196 S C -1.490 173.104 174.600 -0.010 0.000 1.118 196 S CA -0.792 57.313 58.200 -0.159 0.000 0.947 196 S CB 1.750 64.809 63.200 -0.234 0.000 1.053 196 S HN 0.606 nan 8.310 nan 0.000 0.482 197 V N 1.928 121.863 119.914 0.036 0.000 2.815 197 V HA 0.833 4.949 4.120 -0.006 0.000 0.314 197 V C -0.285 175.865 176.094 0.093 0.000 1.064 197 V CA -0.465 61.857 62.300 0.037 0.000 0.952 197 V CB 2.199 34.028 31.823 0.009 0.000 1.020 197 V HN 1.162 nan 8.190 nan 0.000 0.439 198 S N 3.818 119.580 115.700 0.104 0.000 2.567 198 S HA 0.249 4.715 4.470 -0.006 0.000 0.262 198 S C 1.277 175.940 174.600 0.105 0.000 1.237 198 S CA 0.203 58.475 58.200 0.120 0.000 1.093 198 S CB 0.487 63.770 63.200 0.139 0.000 1.095 198 S HN 0.933 nan 8.310 nan 0.000 0.489 199 S N 3.543 119.283 115.700 0.068 0.000 2.414 199 S HA -0.195 4.271 4.470 -0.006 0.000 0.241 199 S C 2.146 176.784 174.600 0.064 0.000 1.079 199 S CA 2.255 60.488 58.200 0.055 0.000 1.087 199 S CB -0.548 62.662 63.200 0.017 0.000 0.927 199 S HN 0.808 nan 8.310 nan 0.000 0.456 200 S N 1.433 117.166 115.700 0.055 0.000 2.392 200 S HA -0.194 4.272 4.470 -0.006 0.000 0.225 200 S C 1.654 176.296 174.600 0.071 0.000 1.041 200 S CA 1.716 59.944 58.200 0.046 0.000 1.100 200 S CB -0.818 62.405 63.200 0.038 0.000 1.029 200 S HN 0.550 nan 8.310 nan 0.000 0.424 201 D N 1.259 121.728 120.400 0.115 0.000 2.106 201 D HA -0.118 4.519 4.640 -0.006 0.000 0.191 201 D C 1.909 178.374 176.300 0.274 0.000 0.997 201 D CA 0.778 54.885 54.000 0.178 0.000 0.834 201 D CB -0.809 40.185 40.800 0.325 0.000 0.956 201 D HN 0.228 nan 8.370 nan 0.000 0.448 202 L N 0.362 121.757 121.223 0.287 0.000 2.129 202 L HA -0.127 4.210 4.340 -0.006 0.000 0.212 202 L C 1.910 178.881 176.870 0.168 0.000 1.087 202 L CA 1.432 56.422 54.840 0.249 0.000 0.757 202 L CB -0.157 41.985 42.059 0.139 0.000 0.896 202 L HN -0.014 nan 8.230 nan 0.000 0.434 203 V N -1.508 118.470 119.914 0.107 0.000 3.621 203 V HA 0.126 4.243 4.120 -0.006 0.000 0.285 203 V C 1.639 177.757 176.094 0.040 0.000 1.346 203 V CA 0.924 63.262 62.300 0.064 0.000 1.104 203 V CB 0.133 31.979 31.823 0.040 0.000 0.913 203 V HN 0.788 nan 8.190 nan 0.000 0.432 204 S N -1.952 113.768 115.700 0.034 0.000 2.761 204 S HA 0.223 4.689 4.470 -0.006 0.000 0.273 204 S C 1.429 175.992 174.600 -0.062 0.000 1.073 204 S CA -0.159 58.035 58.200 -0.010 0.000 1.048 204 S CB 0.093 63.285 63.200 -0.014 0.000 0.955 204 S HN 0.417 nan 8.310 nan 0.000 0.500 205 K N -0.413 119.922 120.400 -0.108 0.000 2.399 205 K HA 0.310 4.626 4.320 -0.006 0.000 0.196 205 K C -0.135 176.155 176.600 -0.517 0.000 1.103 205 K CA 0.136 56.224 56.287 -0.331 0.000 0.986 205 K CB 0.284 32.526 32.500 -0.429 0.000 0.952 205 K HN 0.443 nan 8.250 nan 0.000 0.541 206 W N 0.475 121.779 121.300 0.006 0.000 2.771 206 W HA 0.216 4.873 4.660 -0.006 0.000 0.412 206 W C 1.225 177.747 176.519 0.005 0.000 0.965 206 W CA -0.659 56.690 57.345 0.007 0.000 2.045 206 W CB 0.353 29.819 29.460 0.010 0.000 1.176 206 W HN -0.050 nan 8.180 nan 0.000 0.634 207 M N 0.912 120.593 119.600 0.134 0.000 2.192 207 M HA -0.093 4.383 4.480 -0.006 0.000 0.259 207 M C 2.056 178.408 176.300 0.087 0.000 1.071 207 M CA 2.183 57.537 55.300 0.090 0.000 1.082 207 M CB -0.975 31.647 32.600 0.036 0.000 1.373 207 M HN 0.150 nan 8.290 nan 0.000 0.408 208 G N -0.995 107.864 108.800 0.097 0.000 2.446 208 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.217 208 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.217 208 G C 0.653 175.608 174.900 0.092 0.000 1.168 208 G CA 0.861 46.012 45.100 0.086 0.000 0.771 208 G HN 0.533 nan 8.290 nan 0.000 0.551 209 E N 0.134 120.413 120.200 0.132 0.000 3.388 209 E HA 0.391 4.737 4.350 -0.006 0.000 0.214 209 E C 1.261 177.902 176.600 0.069 0.000 1.040 209 E CA -0.211 56.242 56.400 0.088 0.000 1.327 209 E CB 1.133 30.883 29.700 0.083 0.000 1.243 209 E HN 0.160 nan 8.360 nan 0.000 0.444 210 S N 0.386 116.129 115.700 0.072 0.000 2.362 210 S HA -0.100 4.367 4.470 -0.006 0.000 0.221 210 S C 1.574 176.190 174.600 0.027 0.000 1.032 210 S CA 0.742 58.980 58.200 0.063 0.000 0.973 210 S CB 0.090 63.333 63.200 0.071 0.000 0.849 210 S HN 0.380 nan 8.310 nan 0.000 0.465 211 E N 1.517 121.726 120.200 0.015 0.000 2.051 211 E HA -0.178 4.169 4.350 -0.006 0.000 0.192 211 E C 2.083 178.677 176.600 -0.010 0.000 0.991 211 E CA 0.954 57.350 56.400 -0.005 0.000 0.799 211 E CB -0.163 29.529 29.700 -0.013 0.000 0.748 211 E HN 0.408 nan 8.360 nan 0.000 0.449 212 K N 1.276 121.672 120.400 -0.006 0.000 2.059 212 K HA -0.236 4.080 4.320 -0.006 0.000 0.212 212 K C 2.108 178.691 176.600 -0.028 0.000 1.050 212 K CA 1.485 57.763 56.287 -0.015 0.000 0.927 212 K CB -0.212 32.282 32.500 -0.009 0.000 0.714 212 K HN 0.093 nan 8.250 nan 0.000 0.447 213 L N 0.502 121.705 121.223 -0.033 0.000 2.056 213 L HA -0.155 4.181 4.340 -0.006 0.000 0.207 213 L C 2.488 179.348 176.870 -0.016 0.000 1.078 213 L CA 0.727 55.529 54.840 -0.063 0.000 0.749 213 L CB -0.256 41.739 42.059 -0.107 0.000 0.901 213 L HN 0.064 nan 8.230 nan 0.000 0.433 214 V N -0.010 119.917 119.914 0.021 0.000 2.261 214 V HA -0.328 3.788 4.120 -0.006 0.000 0.246 214 V C 2.484 178.656 176.094 0.130 0.000 1.047 214 V CA 1.857 64.213 62.300 0.094 0.000 1.015 214 V CB -0.519 31.333 31.823 0.049 0.000 0.642 214 V HN 0.403 nan 8.190 nan 0.000 0.446 215 K N -0.299 120.119 120.400 0.030 0.000 2.020 215 K HA -0.287 4.029 4.320 -0.006 0.000 0.212 215 K C 2.268 178.890 176.600 0.035 0.000 1.050 215 K CA 2.102 58.398 56.287 0.015 0.000 0.929 215 K CB -0.335 32.150 32.500 -0.024 0.000 0.714 215 K HN 0.522 nan 8.250 nan 0.000 0.443 216 Q N 0.382 120.176 119.800 -0.010 0.000 2.197 216 Q HA -0.203 4.133 4.340 -0.006 0.000 0.207 216 Q C 2.094 178.036 176.000 -0.098 0.000 0.984 216 Q CA 1.127 56.896 55.803 -0.058 0.000 0.869 216 Q CB -0.154 28.536 28.738 -0.080 0.000 0.906 216 Q HN 0.205 nan 8.270 nan 0.000 0.426 217 L N -0.486 120.710 121.223 -0.046 0.000 2.005 217 L HA -0.104 4.232 4.340 -0.006 0.000 0.207 217 L C 1.778 178.487 176.870 -0.268 0.000 1.072 217 L CA 1.741 56.486 54.840 -0.158 0.000 0.744 217 L CB -0.613 41.395 42.059 -0.084 0.000 0.895 217 L HN 0.064 nan 8.230 nan 0.000 0.433 218 F N 0.130 119.985 119.950 -0.159 0.000 2.146 218 F HA -0.095 4.429 4.527 -0.006 0.000 0.298 218 F C 2.515 178.211 175.800 -0.173 0.000 1.096 218 F CA 1.247 59.160 58.000 -0.145 0.000 1.275 218 F CB -1.397 37.544 39.000 -0.097 0.000 1.008 218 F HN 0.208 nan 8.300 nan 0.000 0.480 219 A N 0.642 123.468 122.820 0.010 0.000 1.870 219 A HA -0.311 4.005 4.320 -0.006 0.000 0.219 219 A C 2.256 179.728 177.584 -0.186 0.000 1.224 219 A CA 2.510 54.504 52.037 -0.073 0.000 0.650 219 A CB -1.047 17.910 19.000 -0.071 0.000 0.836 219 A HN 0.379 nan 8.150 nan 0.000 0.454 220 M N -0.661 118.747 119.600 -0.320 0.000 2.202 220 M HA -0.146 4.330 4.480 -0.006 0.000 0.262 220 M C 2.463 178.290 176.300 -0.788 0.000 1.063 220 M CA 1.286 56.266 55.300 -0.534 0.000 1.097 220 M CB -0.561 31.610 32.600 -0.715 0.000 1.382 220 M HN 0.533 nan 8.290 nan 0.000 0.413 221 A N 1.173 123.540 122.820 -0.755 0.000 1.858 221 A HA -0.173 4.144 4.320 -0.006 0.000 0.216 221 A C 2.180 179.666 177.584 -0.164 0.000 1.190 221 A CA 1.697 53.436 52.037 -0.496 0.000 0.617 221 A CB -0.638 18.174 19.000 -0.314 0.000 0.827 221 A HN 0.467 nan 8.150 nan 0.000 0.443 222 R N -0.167 120.256 120.500 -0.127 0.000 2.152 222 R HA -0.093 4.243 4.340 -0.006 0.000 0.232 222 R C 1.574 177.852 176.300 -0.037 0.000 1.117 222 R CA 1.448 57.521 56.100 -0.046 0.000 0.981 222 R CB -0.242 30.043 30.300 -0.024 0.000 0.870 222 R HN 0.658 nan 8.270 nan 0.000 0.451 223 E N -0.043 120.116 120.200 -0.069 0.000 2.489 223 E HA 0.031 4.378 4.350 -0.006 0.000 0.193 223 E C 0.591 177.192 176.600 0.002 0.000 1.057 223 E CA 0.253 56.630 56.400 -0.039 0.000 0.866 223 E CB 0.299 29.963 29.700 -0.061 0.000 0.916 223 E HN 0.280 nan 8.360 nan 0.000 0.500 224 N N 0.636 119.359 118.700 0.039 0.000 2.160 224 N HA 0.050 4.786 4.740 -0.006 0.000 0.226 224 N C -0.594 174.991 175.510 0.125 0.000 1.256 224 N CA -0.044 53.086 53.050 0.134 0.000 0.890 224 N CB 0.723 39.413 38.487 0.338 0.000 1.116 224 N HN 0.002 nan 8.380 nan 0.000 0.517 225 K N 2.535 122.982 120.400 0.078 0.000 2.579 225 K HA -0.080 4.236 4.320 -0.006 0.000 0.277 225 K C -2.136 174.484 176.600 0.034 0.000 0.985 225 K CA -0.023 56.295 56.287 0.051 0.000 1.088 225 K CB 0.004 32.519 32.500 0.025 0.000 0.836 225 K HN 0.132 nan 8.250 nan 0.000 0.487 226 P HA 0.092 nan 4.420 nan 0.000 0.278 226 P C -0.932 176.393 177.300 0.041 0.000 1.238 226 P CA -0.340 62.771 63.100 0.018 0.000 0.794 226 P CB 1.262 32.957 31.700 -0.009 0.000 0.955 227 S N 0.786 116.524 115.700 0.063 0.000 2.615 227 S HA 0.712 5.178 4.470 -0.006 0.000 0.269 227 S C -1.041 173.612 174.600 0.089 0.000 1.161 227 S CA -0.827 57.431 58.200 0.096 0.000 0.817 227 S CB 0.761 64.140 63.200 0.298 0.000 1.131 227 S HN 0.301 nan 8.310 nan 0.000 0.467 228 I N 0.881 121.502 120.570 0.085 0.000 2.545 228 I HA 0.488 4.655 4.170 -0.006 0.000 0.292 228 I C -1.099 175.021 176.117 0.005 0.000 1.040 228 I CA -0.879 60.467 61.300 0.078 0.000 1.068 228 I CB 1.864 39.959 38.000 0.159 0.000 1.251 228 I HN 0.609 nan 8.210 nan 0.000 0.424 229 I N 5.485 126.029 120.570 -0.043 0.000 2.359 229 I HA 0.269 4.435 4.170 -0.006 0.000 0.294 229 I C -0.946 175.127 176.117 -0.073 0.000 0.987 229 I CA -0.404 60.804 61.300 -0.152 0.000 1.225 229 I CB 1.232 39.021 38.000 -0.352 0.000 1.366 229 I HN 0.396 nan 8.210 nan 0.000 0.466 230 F N 8.009 127.765 119.950 -0.324 0.000 2.366 230 F HA 0.528 5.051 4.527 -0.006 0.000 0.366 230 F C -0.555 175.181 175.800 -0.107 0.000 1.096 230 F CA -0.652 57.229 58.000 -0.198 0.000 1.060 230 F CB 0.648 39.455 39.000 -0.323 0.000 1.282 230 F HN 0.211 nan 8.300 nan 0.000 0.450 231 I N 5.312 125.682 120.570 -0.333 0.000 2.291 231 I HA 0.163 4.329 4.170 -0.006 0.000 0.292 231 I C 0.006 175.861 176.117 -0.437 0.000 1.064 231 I CA -0.060 61.105 61.300 -0.224 0.000 1.269 231 I CB 0.259 38.237 38.000 -0.037 0.000 1.418 231 I HN 0.412 nan 8.210 nan 0.000 0.485 232 D N 5.653 125.909 120.400 -0.241 0.000 2.255 232 D HA 0.203 4.840 4.640 -0.006 0.000 0.249 232 D C -0.011 176.246 176.300 -0.073 0.000 1.078 232 D CA 0.028 53.944 54.000 -0.140 0.000 0.896 232 D CB 0.874 41.821 40.800 0.244 0.000 1.194 232 D HN 0.481 nan 8.370 nan 0.000 0.429 233 Q N 0.783 120.528 119.800 -0.092 0.000 2.470 233 Q HA -0.183 4.153 4.340 -0.006 0.000 0.290 233 Q C 1.271 177.217 176.000 -0.090 0.000 1.353 233 Q CA 0.616 56.371 55.803 -0.080 0.000 0.787 233 Q CB -2.222 26.498 28.738 -0.029 0.000 1.158 233 Q HN 0.425 nan 8.270 nan 0.000 0.426 234 V N -2.017 117.821 119.914 -0.126 0.000 2.469 234 V HA -0.329 3.787 4.120 -0.006 0.000 0.251 234 V C 1.998 178.048 176.094 -0.074 0.000 1.064 234 V CA 2.130 64.383 62.300 -0.079 0.000 1.066 234 V CB -0.537 31.240 31.823 -0.077 0.000 0.667 234 V HN 0.631 nan 8.190 nan 0.000 0.461 235 D N 2.733 123.055 120.400 -0.129 0.000 2.221 235 D HA -0.141 4.495 4.640 -0.006 0.000 0.204 235 D C 1.708 177.956 176.300 -0.088 0.000 0.982 235 D CA 1.685 55.602 54.000 -0.139 0.000 0.857 235 D CB -0.507 40.160 40.800 -0.221 0.000 0.934 235 D HN 0.641 nan 8.370 nan 0.000 0.475 236 A N 0.002 122.783 122.820 -0.065 0.000 2.258 236 A HA 0.199 4.515 4.320 -0.006 0.000 0.206 236 A C 1.228 178.802 177.584 -0.017 0.000 1.222 236 A CA 0.003 52.019 52.037 -0.036 0.000 0.822 236 A CB -0.737 18.250 19.000 -0.021 0.000 0.804 236 A HN 0.366 nan 8.150 nan 0.000 0.483 237 L N -0.175 121.037 121.223 -0.018 0.000 3.141 237 L HA 0.292 4.628 4.340 -0.006 0.000 0.263 237 L C 0.233 177.098 176.870 -0.009 0.000 1.312 237 L CA -0.282 54.555 54.840 -0.005 0.000 1.012 237 L CB -0.326 41.736 42.059 0.006 0.000 1.408 237 L HN 0.296 nan 8.230 nan 0.000 0.559 238 T N -2.061 112.484 114.554 -0.014 0.000 2.409 238 T HA 0.229 4.575 4.350 -0.006 0.000 0.150 238 T C 0.861 175.557 174.700 -0.007 0.000 0.725 238 T CA 0.142 62.236 62.100 -0.012 0.000 0.969 238 T CB 0.055 68.912 68.868 -0.019 0.000 2.580 238 T HN 0.177 nan 8.240 nan 0.000 0.366 239 G N 2.334 111.130 108.800 -0.006 0.000 2.395 239 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.300 239 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.300 239 G C 0.107 175.011 174.900 0.008 0.000 0.998 239 G CA 0.893 45.995 45.100 0.003 0.000 1.046 239 G HN 0.771 nan 8.290 nan 0.000 0.513 240 T N -0.632 113.928 114.554 0.010 0.000 2.870 240 T HA 0.489 4.835 4.350 -0.006 0.000 0.300 240 T C 1.478 176.185 174.700 0.011 0.000 0.989 240 T CA 0.284 62.389 62.100 0.009 0.000 1.139 240 T CB 0.430 69.303 68.868 0.009 0.000 0.920 240 T HN 0.543 nan 8.240 nan 0.000 0.537 241 R N 2.626 123.131 120.500 0.008 0.000 2.495 241 R HA 0.498 4.834 4.340 -0.006 0.000 0.109 241 R C 1.815 178.119 176.300 0.007 0.000 1.362 241 R CA -0.209 55.895 56.100 0.008 0.000 1.165 241 R CB -0.396 29.908 30.300 0.007 0.000 1.003 241 R HN 0.644 nan 8.270 nan 0.000 0.412 242 G N -0.239 108.564 108.800 0.005 0.000 2.828 242 G HA2 0.045 4.001 3.960 -0.006 0.000 0.201 242 G HA3 0.045 4.001 3.960 -0.006 0.000 0.201 242 G C 0.813 175.714 174.900 0.003 0.000 1.102 242 G CA 0.154 45.257 45.100 0.004 0.000 0.815 242 G HN 0.359 nan 8.290 nan 0.000 0.590 243 E N -0.563 119.639 120.200 0.003 0.000 2.940 243 E HA 0.149 4.495 4.350 -0.006 0.000 0.203 243 E C 2.398 178.999 176.600 0.002 0.000 0.995 243 E CA 0.325 56.726 56.400 0.002 0.000 1.396 243 E CB 0.050 29.751 29.700 0.002 0.000 1.310 243 E HN 0.206 nan 8.360 nan 0.000 0.613 244 G N 1.819 110.620 108.800 0.002 0.000 2.545 244 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.217 244 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.217 244 G C 1.051 175.953 174.900 0.003 0.000 1.218 244 G CA 1.123 46.224 45.100 0.002 0.000 0.787 244 G HN 0.096 nan 8.290 nan 0.000 0.571 245 E N -0.697 119.505 120.200 0.003 0.000 2.496 245 E HA 0.422 4.768 4.350 -0.006 0.000 0.202 245 E C 0.538 177.140 176.600 0.004 0.000 1.021 245 E CA 0.021 56.423 56.400 0.004 0.000 1.015 245 E CB 0.907 30.609 29.700 0.003 0.000 1.102 245 E HN 0.232 nan 8.360 nan 0.000 0.452 246 S N -0.805 114.897 115.700 0.003 0.000 3.051 246 S HA 0.178 4.644 4.470 -0.006 0.000 0.250 246 S C 0.396 174.997 174.600 0.002 0.000 0.906 246 S CA -0.100 58.102 58.200 0.003 0.000 1.234 246 S CB 0.276 63.479 63.200 0.004 0.000 1.175 246 S HN 0.281 nan 8.310 nan 0.000 0.635 247 E N -0.222 119.979 120.200 0.002 0.000 3.091 247 E HA 0.314 4.660 4.350 -0.006 0.000 0.264 247 E C 1.605 178.206 176.600 0.002 0.000 1.170 247 E CA 0.716 57.117 56.400 0.001 0.000 1.898 247 E CB -0.738 28.962 29.700 0.001 0.000 2.460 247 E HN 0.228 nan 8.360 nan 0.000 1.009 248 A N 0.849 123.671 122.820 0.003 0.000 2.084 248 A HA -0.143 4.173 4.320 -0.006 0.000 0.221 248 A C 2.126 179.715 177.584 0.009 0.000 1.161 248 A CA 2.239 54.280 52.037 0.006 0.000 0.653 248 A CB -0.441 18.563 19.000 0.006 0.000 0.802 248 A HN 0.246 nan 8.150 nan 0.000 0.457 249 S N -1.235 114.469 115.700 0.007 0.000 2.510 249 S HA 0.011 4.477 4.470 -0.006 0.000 0.230 249 S C 1.985 176.587 174.600 0.004 0.000 1.066 249 S CA 0.290 58.495 58.200 0.008 0.000 0.941 249 S CB -0.246 62.959 63.200 0.007 0.000 0.829 249 S HN 0.597 nan 8.310 nan 0.000 0.530 250 R N 1.020 121.520 120.500 0.000 0.000 2.261 250 R HA -0.048 4.289 4.340 -0.006 0.000 0.236 250 R C 2.380 178.674 176.300 -0.010 0.000 1.141 250 R CA 1.111 57.208 56.100 -0.005 0.000 1.001 250 R CB -0.289 30.008 30.300 -0.005 0.000 0.866 250 R HN 0.412 nan 8.270 nan 0.000 0.468 251 R N 0.548 121.044 120.500 -0.008 0.000 2.073 251 R HA -0.104 4.233 4.340 -0.006 0.000 0.234 251 R C 2.321 178.611 176.300 -0.017 0.000 1.134 251 R CA 1.537 57.630 56.100 -0.012 0.000 0.952 251 R CB -0.404 29.892 30.300 -0.007 0.000 0.850 251 R HN 0.212 nan 8.270 nan 0.000 0.433 252 I N 0.961 121.528 120.570 -0.006 0.000 2.127 252 I HA -0.335 3.831 4.170 -0.006 0.000 0.241 252 I C 2.613 178.721 176.117 -0.015 0.000 1.075 252 I CA 1.396 62.694 61.300 -0.004 0.000 1.334 252 I CB -0.384 37.625 38.000 0.015 0.000 1.040 252 I HN 0.169 nan 8.210 nan 0.000 0.405 253 K N 0.657 121.050 120.400 -0.011 0.000 2.059 253 K HA -0.235 4.082 4.320 -0.006 0.000 0.212 253 K C 2.080 178.656 176.600 -0.039 0.000 1.050 253 K CA 2.450 58.727 56.287 -0.018 0.000 0.927 253 K CB -0.158 32.334 32.500 -0.012 0.000 0.714 253 K HN 0.313 nan 8.250 nan 0.000 0.447 254 T N 0.414 114.943 114.554 -0.042 0.000 2.701 254 T HA -0.154 4.192 4.350 -0.006 0.000 0.263 254 T C 1.662 176.311 174.700 -0.086 0.000 1.040 254 T CA 1.618 63.684 62.100 -0.057 0.000 1.147 254 T CB -0.331 68.510 68.868 -0.045 0.000 0.865 254 T HN 0.359 nan 8.240 nan 0.000 0.426 255 E N 1.047 121.198 120.200 -0.082 0.000 2.118 255 E HA -0.121 4.225 4.350 -0.006 0.000 0.195 255 E C 1.961 178.447 176.600 -0.190 0.000 0.992 255 E CA 0.718 57.049 56.400 -0.116 0.000 0.804 255 E CB -0.538 29.113 29.700 -0.083 0.000 0.741 255 E HN 0.336 nan 8.360 nan 0.000 0.458 256 L N -0.028 121.103 121.223 -0.153 0.000 2.027 256 L HA -0.048 4.288 4.340 -0.006 0.000 0.206 256 L C 2.146 178.873 176.870 -0.239 0.000 1.074 256 L CA 1.610 56.332 54.840 -0.198 0.000 0.745 256 L CB -0.795 41.232 42.059 -0.053 0.000 0.898 256 L HN 0.283 nan 8.230 nan 0.000 0.433 257 L N -1.372 119.755 121.223 -0.159 0.000 2.012 257 L HA -0.255 4.082 4.340 -0.006 0.000 0.210 257 L C 2.450 179.215 176.870 -0.176 0.000 1.073 257 L CA 1.556 56.305 54.840 -0.151 0.000 0.748 257 L CB -0.561 41.436 42.059 -0.102 0.000 0.891 257 L HN 0.145 nan 8.230 nan 0.000 0.431 258 V N -1.080 118.729 119.914 -0.175 0.000 2.255 258 V HA -0.319 3.797 4.120 -0.006 0.000 0.247 258 V C 2.496 178.445 176.094 -0.243 0.000 1.051 258 V CA 1.588 63.784 62.300 -0.173 0.000 1.018 258 V CB -0.615 31.120 31.823 -0.146 0.000 0.641 258 V HN 0.485 nan 8.190 nan 0.000 0.445 259 Q N -0.916 118.644 119.800 -0.399 0.000 2.248 259 Q HA -0.144 4.192 4.340 -0.006 0.000 0.208 259 Q C 2.060 177.766 176.000 -0.489 0.000 0.984 259 Q CA 1.640 57.058 55.803 -0.642 0.000 0.875 259 Q CB -0.279 27.565 28.738 -1.489 0.000 0.910 259 Q HN 0.616 nan 8.270 nan 0.000 0.433 260 M N -0.800 118.595 119.600 -0.342 0.000 2.501 260 M HA -0.031 4.446 4.480 -0.006 0.000 0.261 260 M C 1.522 177.757 176.300 -0.109 0.000 1.129 260 M CA 0.257 55.461 55.300 -0.160 0.000 1.126 260 M CB -0.073 32.428 32.600 -0.165 0.000 1.359 260 M HN 0.059 nan 8.290 nan 0.000 0.471 261 N N 1.159 119.786 118.700 -0.122 0.000 2.205 261 N HA -0.112 4.625 4.740 -0.006 0.000 0.186 261 N C 1.578 177.052 175.510 -0.061 0.000 1.015 261 N CA 1.706 54.707 53.050 -0.082 0.000 0.862 261 N CB -0.270 38.169 38.487 -0.081 0.000 0.986 261 N HN 0.334 nan 8.380 nan 0.000 0.429 262 G N -1.265 107.491 108.800 -0.073 0.000 2.712 262 G HA2 -0.029 3.928 3.960 -0.006 0.000 0.212 262 G HA3 -0.029 3.928 3.960 -0.006 0.000 0.212 262 G C 1.288 176.188 174.900 0.001 0.000 1.142 262 G CA 0.259 45.336 45.100 -0.039 0.000 0.789 262 G HN 0.272 nan 8.290 nan 0.000 0.535 263 V N 0.338 120.261 119.914 0.014 0.000 3.471 263 V HA 0.259 4.375 4.120 -0.006 0.000 0.258 263 V C 2.464 178.572 176.094 0.024 0.000 1.192 263 V CA 1.530 63.861 62.300 0.052 0.000 1.116 263 V CB 0.447 32.346 31.823 0.126 0.000 0.792 263 V HN 0.320 nan 8.190 nan 0.000 0.459 264 G N -0.357 108.445 108.800 0.003 0.000 2.662 264 G HA2 -0.003 3.953 3.960 -0.006 0.000 0.212 264 G HA3 -0.003 3.953 3.960 -0.006 0.000 0.212 264 G C 0.966 175.869 174.900 0.005 0.000 1.141 264 G CA 0.060 45.162 45.100 0.003 0.000 0.797 264 G HN 0.482 nan 8.290 nan 0.000 0.531 265 N N 0.286 118.986 118.700 -0.000 0.000 2.725 265 N HA 0.139 4.875 4.740 -0.006 0.000 0.285 265 N C 1.003 176.517 175.510 0.005 0.000 1.353 265 N CA -0.131 52.919 53.050 0.001 0.000 0.805 265 N CB -0.150 38.333 38.487 -0.008 0.000 1.114 265 N HN -0.114 nan 8.380 nan 0.000 0.441 266 D N -0.294 120.107 120.400 0.002 0.000 3.572 266 D HA -0.205 4.431 4.640 -0.006 0.000 0.468 266 D C -0.372 175.934 176.300 0.010 0.000 0.909 266 D CA 2.096 56.099 54.000 0.005 0.000 1.493 266 D CB -0.833 39.971 40.800 0.006 0.000 0.552 266 D HN 0.451 nan 8.370 nan 0.000 0.550 267 S N -1.375 114.333 115.700 0.014 0.000 2.547 267 S HA 0.438 4.905 4.470 -0.006 0.000 0.270 267 S C -1.033 173.576 174.600 0.015 0.000 1.150 267 S CA -0.850 57.358 58.200 0.014 0.000 0.850 267 S CB 2.957 66.165 63.200 0.013 0.000 1.118 267 S HN 0.327 nan 8.310 nan 0.000 0.461 268 Q N 0.463 120.268 119.800 0.009 0.000 2.401 268 Q HA 0.584 4.920 4.340 -0.006 0.000 0.260 268 Q C 0.043 176.039 176.000 -0.006 0.000 1.034 268 Q CA -0.449 55.355 55.803 0.001 0.000 0.737 268 Q CB 0.519 29.249 28.738 -0.013 0.000 1.227 268 Q HN 1.033 nan 8.270 nan 0.000 0.488 269 G N 2.157 110.959 108.800 0.002 0.000 4.000 269 G HA2 0.246 4.203 3.960 -0.006 0.000 0.260 269 G HA3 0.246 4.203 3.960 -0.006 0.000 0.260 269 G C -0.731 174.177 174.900 0.014 0.000 1.047 269 G CA 0.125 45.225 45.100 0.000 0.000 0.860 269 G HN 0.426 nan 8.290 nan 0.000 0.464 270 V N 1.737 121.662 119.914 0.018 0.000 2.443 270 V HA 0.595 4.711 4.120 -0.006 0.000 0.293 270 V C -0.966 175.146 176.094 0.030 0.000 1.021 270 V CA -0.798 61.517 62.300 0.025 0.000 0.848 270 V CB 1.809 33.644 31.823 0.020 0.000 0.998 270 V HN 0.294 nan 8.190 nan 0.000 0.424 271 L N 6.765 128.009 121.223 0.036 0.000 2.341 271 L HA 0.775 5.111 4.340 -0.006 0.000 0.278 271 L C -0.572 176.339 176.870 0.069 0.000 1.005 271 L CA -0.117 54.757 54.840 0.057 0.000 0.818 271 L CB 2.038 44.134 42.059 0.062 0.000 1.259 271 L HN 0.374 nan 8.230 nan 0.000 0.418 272 V N 6.222 126.197 119.914 0.101 0.000 2.432 272 V HA 0.313 4.429 4.120 -0.006 0.000 0.271 272 V C 0.287 176.522 176.094 0.237 0.000 1.046 272 V CA -0.266 62.121 62.300 0.145 0.000 0.945 272 V CB 0.889 32.829 31.823 0.194 0.000 0.992 272 V HN 0.632 nan 8.190 nan 0.000 0.471 273 L N 4.700 126.025 121.223 0.169 0.000 2.295 273 L HA 0.768 5.105 4.340 -0.006 0.000 0.285 273 L C 0.671 177.458 176.870 -0.138 0.000 1.035 273 L CA -0.175 54.728 54.840 0.105 0.000 0.806 273 L CB 1.660 43.853 42.059 0.223 0.000 1.214 273 L HN 0.759 nan 8.230 nan 0.000 0.426 274 G N 1.733 110.313 108.800 -0.367 0.000 2.448 274 G HA2 0.766 4.722 3.960 -0.006 0.000 0.324 274 G HA3 0.766 4.722 3.960 -0.006 0.000 0.324 274 G C -1.418 173.131 174.900 -0.585 0.000 1.203 274 G CA -0.440 44.277 45.100 -0.637 0.000 0.954 274 G HN 0.716 nan 8.290 nan 0.000 0.480 275 A N 0.549 123.046 122.820 -0.538 0.000 2.386 275 A HA 0.893 5.210 4.320 -0.006 0.000 0.311 275 A C -0.367 177.077 177.584 -0.234 0.000 1.068 275 A CA -0.624 51.231 52.037 -0.303 0.000 0.743 275 A CB 2.250 21.145 19.000 -0.175 0.000 1.258 275 A HN 1.035 nan 8.150 nan 0.000 0.429 276 T N 0.154 114.599 114.554 -0.182 0.000 2.900 276 T HA 0.426 4.772 4.350 -0.006 0.000 0.303 276 T C -0.310 174.287 174.700 -0.172 0.000 1.142 276 T CA -0.608 61.373 62.100 -0.200 0.000 1.007 276 T CB 0.985 69.671 68.868 -0.303 0.000 1.156 276 T HN 0.515 nan 8.240 nan 0.000 0.490 277 N N 2.380 120.959 118.700 -0.201 0.000 2.270 277 N HA 0.291 5.027 4.740 -0.006 0.000 0.198 277 N C -0.117 175.137 175.510 -0.428 0.000 1.117 277 N CA 0.234 53.165 53.050 -0.199 0.000 0.845 277 N CB 0.548 38.964 38.487 -0.119 0.000 0.980 277 N HN 0.577 nan 8.380 nan 0.000 0.486 278 I N 1.458 121.633 120.570 -0.659 0.000 2.917 278 I HA 0.160 4.326 4.170 -0.006 0.000 0.292 278 I C -1.823 173.606 176.117 -1.147 0.000 1.510 278 I CA -1.241 59.284 61.300 -1.291 0.000 0.858 278 I CB 2.009 39.480 38.000 -0.883 0.000 1.862 278 I HN -0.282 nan 8.210 nan 0.000 0.615 279 P HA -0.167 nan 4.420 nan 0.000 0.221 279 P C 0.939 177.816 177.300 -0.706 0.000 1.145 279 P CA 1.403 63.856 63.100 -1.079 0.000 0.795 279 P CB -0.184 30.286 31.700 -2.051 0.000 0.775 280 W N 0.196 121.327 121.300 -0.282 0.000 3.433 280 W HA 0.379 5.035 4.660 -0.006 0.000 0.376 280 W C 0.556 177.039 176.519 -0.061 0.000 1.160 280 W CA -0.422 56.881 57.345 -0.070 0.000 1.832 280 W CB -1.248 28.238 29.460 0.043 0.000 1.011 280 W HN -0.029 nan 8.180 nan 0.000 0.766 281 Q N 0.808 120.447 119.800 -0.268 0.000 2.023 281 Q HA 0.121 4.458 4.340 -0.006 0.000 0.211 281 Q C -0.407 175.510 176.000 -0.139 0.000 0.787 281 Q CA -0.548 55.168 55.803 -0.145 0.000 1.035 281 Q CB 0.535 29.166 28.738 -0.179 0.000 1.221 281 Q HN 0.181 nan 8.270 nan 0.000 0.443 282 L N 2.370 123.492 121.223 -0.168 0.000 2.315 282 L HA 0.212 4.548 4.340 -0.006 0.000 0.283 282 L C -0.198 176.635 176.870 -0.062 0.000 1.089 282 L CA -0.001 54.761 54.840 -0.130 0.000 0.833 282 L CB 0.607 42.561 42.059 -0.176 0.000 1.170 282 L HN 0.043 nan 8.230 nan 0.000 0.442 283 D N 2.719 123.100 120.400 -0.032 0.000 2.581 283 D HA -0.114 4.522 4.640 -0.006 0.000 0.238 283 D C 1.456 177.753 176.300 -0.005 0.000 1.145 283 D CA 1.149 55.143 54.000 -0.011 0.000 0.866 283 D CB 0.936 41.734 40.800 -0.002 0.000 1.151 283 D HN 0.747 nan 8.370 nan 0.000 0.500 284 S N 3.638 119.336 115.700 -0.003 0.000 2.390 284 S HA -0.377 4.089 4.470 -0.006 0.000 0.234 284 S C 2.052 176.660 174.600 0.014 0.000 1.063 284 S CA 2.040 60.241 58.200 0.003 0.000 1.108 284 S CB -0.622 62.592 63.200 0.022 0.000 0.975 284 S HN 0.674 nan 8.310 nan 0.000 0.442 285 A N 1.168 123.994 122.820 0.010 0.000 1.883 285 A HA -0.025 4.292 4.320 -0.006 0.000 0.217 285 A C 2.300 179.884 177.584 -0.001 0.000 1.186 285 A CA 1.768 53.807 52.037 0.003 0.000 0.624 285 A CB -0.869 18.127 19.000 -0.007 0.000 0.822 285 A HN 0.684 nan 8.150 nan 0.000 0.444 286 I N -1.310 119.267 120.570 0.011 0.000 2.252 286 I HA -0.225 3.942 4.170 -0.006 0.000 0.245 286 I C 2.727 178.905 176.117 0.102 0.000 1.102 286 I CA 1.325 62.642 61.300 0.029 0.000 1.385 286 I CB -0.375 37.666 38.000 0.069 0.000 1.064 286 I HN 0.360 nan 8.210 nan 0.000 0.414 287 R N 1.351 121.924 120.500 0.121 0.000 2.094 287 R HA -0.240 4.096 4.340 -0.006 0.000 0.239 287 R C 2.417 178.824 176.300 0.179 0.000 1.137 287 R CA 1.913 58.121 56.100 0.180 0.000 0.943 287 R CB -0.390 29.945 30.300 0.058 0.000 0.850 287 R HN 0.251 nan 8.270 nan 0.000 0.433 288 R N -0.102 120.450 120.500 0.087 0.000 2.159 288 R HA -0.065 4.271 4.340 -0.006 0.000 0.237 288 R C 2.101 178.420 176.300 0.031 0.000 1.131 288 R CA 1.098 57.239 56.100 0.069 0.000 0.982 288 R CB 0.020 30.347 30.300 0.044 0.000 0.868 288 R HN 0.143 nan 8.270 nan 0.000 0.453 289 R N -0.459 120.011 120.500 -0.049 0.000 2.189 289 R HA -0.030 4.306 4.340 -0.006 0.000 0.218 289 R C 0.024 176.162 176.300 -0.270 0.000 1.074 289 R CA 0.596 56.581 56.100 -0.192 0.000 0.991 289 R CB -0.121 29.990 30.300 -0.314 0.000 0.883 289 R HN 0.067 nan 8.270 nan 0.000 0.457 290 F N 1.512 121.489 119.950 0.044 0.000 2.404 290 F HA 0.152 4.675 4.527 -0.006 0.000 0.359 290 F C 1.563 177.408 175.800 0.075 0.000 1.134 290 F CA -0.448 57.588 58.000 0.060 0.000 1.160 290 F CB 0.736 39.775 39.000 0.065 0.000 1.186 290 F HN -0.091 nan 8.300 nan 0.000 0.526 291 E N 2.193 122.514 120.200 0.202 0.000 2.001 291 E HA -0.164 4.182 4.350 -0.006 0.000 0.195 291 E C 1.057 177.767 176.600 0.184 0.000 1.002 291 E CA 0.875 57.369 56.400 0.157 0.000 0.819 291 E CB 0.026 29.798 29.700 0.121 0.000 0.769 291 E HN 0.402 nan 8.360 nan 0.000 0.454 292 R N 1.344 121.959 120.500 0.192 0.000 2.298 292 R HA 0.169 4.505 4.340 -0.006 0.000 0.310 292 R C -0.919 175.514 176.300 0.223 0.000 1.068 292 R CA -0.106 56.107 56.100 0.188 0.000 0.957 292 R CB 0.476 30.874 30.300 0.164 0.000 1.003 292 R HN -0.069 nan 8.270 nan 0.000 0.454 293 R N 4.134 124.781 120.500 0.245 0.000 2.637 293 R HA 0.532 4.868 4.340 -0.006 0.000 0.291 293 R C -0.785 175.740 176.300 0.375 0.000 0.963 293 R CA -0.408 55.892 56.100 0.333 0.000 0.901 293 R CB 1.780 32.316 30.300 0.393 0.000 1.160 293 R HN 0.524 nan 8.270 nan 0.000 0.457 294 I N 1.815 122.604 120.570 0.366 0.000 2.619 294 I HA 0.288 4.455 4.170 -0.006 0.000 0.292 294 I C -1.268 174.804 176.117 -0.074 0.000 1.100 294 I CA -1.141 60.273 61.300 0.189 0.000 1.043 294 I CB 2.029 40.090 38.000 0.101 0.000 1.239 294 I HN 0.546 nan 8.210 nan 0.000 0.420 295 Y N 6.934 127.052 120.300 -0.303 0.000 2.341 295 Y HA 0.504 5.050 4.550 -0.007 0.000 0.340 295 Y C -0.648 175.083 175.900 -0.281 0.000 0.997 295 Y CA -0.684 57.056 58.100 -0.600 0.000 1.149 295 Y CB 0.827 39.048 38.460 -0.398 0.000 1.171 295 Y HN 0.269 nan 8.280 nan 0.000 0.494 296 I N 9.704 129.787 120.570 -0.812 0.000 2.388 296 I HA 0.289 4.455 4.170 -0.006 0.000 0.281 296 I C -2.428 173.247 176.117 -0.738 0.000 1.046 296 I CA -3.085 57.893 61.300 -0.537 0.000 1.187 296 I CB 0.364 38.185 38.000 -0.299 0.000 1.351 296 I HN 0.482 nan 8.210 nan 0.000 0.472 297 P HA 0.290 nan 4.420 nan 0.000 0.277 297 P C 0.087 177.300 177.300 -0.145 0.000 1.271 297 P CA -0.600 62.283 63.100 -0.362 0.000 0.795 297 P CB 1.256 32.973 31.700 0.028 0.000 1.101 298 L N 0.459 121.664 121.223 -0.030 0.000 2.482 298 L HA 0.179 4.515 4.340 -0.006 0.000 0.273 298 L C -1.787 175.092 176.870 0.015 0.000 1.228 298 L CA -1.522 53.320 54.840 0.003 0.000 0.827 298 L CB -0.839 41.248 42.059 0.047 0.000 1.099 298 L HN 0.275 nan 8.230 nan 0.000 0.494 299 P HA 0.106 nan 4.420 nan 0.000 0.280 299 P C -1.271 176.054 177.300 0.042 0.000 1.244 299 P CA -0.601 62.511 63.100 0.020 0.000 0.784 299 P CB 0.473 32.181 31.700 0.014 0.000 0.913 300 D N 2.403 122.825 120.400 0.037 0.000 2.369 300 D HA -0.056 4.581 4.640 -0.006 0.000 0.241 300 D C 1.164 177.492 176.300 0.046 0.000 1.271 300 D CA -0.449 53.576 54.000 0.043 0.000 0.942 300 D CB 0.136 40.957 40.800 0.035 0.000 1.129 300 D HN 0.125 nan 8.370 nan 0.000 0.476 301 L N 1.105 122.354 121.223 0.044 0.000 1.990 301 L HA -0.135 4.202 4.340 -0.006 0.000 0.213 301 L C 2.227 179.124 176.870 0.044 0.000 1.072 301 L CA 2.866 57.734 54.840 0.046 0.000 0.755 301 L CB -1.481 40.598 42.059 0.033 0.000 0.889 301 L HN 0.586 nan 8.230 nan 0.000 0.432 302 A N -0.068 122.771 122.820 0.031 0.000 1.870 302 A HA -0.315 4.001 4.320 -0.006 0.000 0.219 302 A C 2.507 180.107 177.584 0.027 0.000 1.224 302 A CA 3.287 55.338 52.037 0.024 0.000 0.650 302 A CB -1.627 17.384 19.000 0.017 0.000 0.836 302 A HN 0.737 nan 8.150 nan 0.000 0.454 303 A N -1.114 121.722 122.820 0.026 0.000 1.851 303 A HA -0.220 4.097 4.320 -0.006 0.000 0.216 303 A C 2.265 179.867 177.584 0.030 0.000 1.195 303 A CA 1.956 54.004 52.037 0.020 0.000 0.622 303 A CB -0.622 18.386 19.000 0.013 0.000 0.831 303 A HN 0.546 nan 8.150 nan 0.000 0.444 304 R N -1.113 119.419 120.500 0.054 0.000 2.139 304 R HA -0.143 4.194 4.340 -0.006 0.000 0.243 304 R C 2.180 178.602 176.300 0.202 0.000 1.145 304 R CA 2.012 58.170 56.100 0.097 0.000 0.976 304 R CB -0.448 29.925 30.300 0.122 0.000 0.866 304 R HN 0.653 nan 8.270 nan 0.000 0.449 305 T N -0.752 113.891 114.554 0.149 0.000 2.770 305 T HA -0.103 4.244 4.350 -0.006 0.000 0.258 305 T C 1.869 176.621 174.700 0.086 0.000 1.039 305 T CA 1.700 63.893 62.100 0.156 0.000 1.143 305 T CB -0.427 68.484 68.868 0.071 0.000 0.866 305 T HN 0.478 nan 8.240 nan 0.000 0.428 306 T N 1.419 115.985 114.554 0.020 0.000 2.759 306 T HA -0.108 4.239 4.350 -0.006 0.000 0.269 306 T C 2.029 176.709 174.700 -0.032 0.000 1.042 306 T CA 1.135 63.216 62.100 -0.032 0.000 1.140 306 T CB -0.630 68.222 68.868 -0.026 0.000 0.864 306 T HN 0.160 nan 8.240 nan 0.000 0.455 307 M N -0.228 119.363 119.600 -0.015 0.000 2.149 307 M HA 0.054 4.531 4.480 -0.006 0.000 0.261 307 M C 1.863 178.126 176.300 -0.063 0.000 1.064 307 M CA 1.615 56.873 55.300 -0.069 0.000 1.102 307 M CB -0.391 32.140 32.600 -0.115 0.000 1.369 307 M HN 0.187 nan 8.290 nan 0.000 0.408 308 F N 0.458 120.391 119.950 -0.029 0.000 2.163 308 F HA -0.166 4.359 4.527 -0.003 0.000 0.297 308 F C 2.243 178.016 175.800 -0.044 0.000 1.094 308 F CA 1.574 59.597 58.000 0.039 0.000 1.290 308 F CB -0.338 38.735 39.000 0.122 0.000 1.017 308 F HN 0.139 nan 8.300 nan 0.000 0.483 309 E N 0.280 120.414 120.200 -0.109 0.000 2.031 309 E HA -0.219 4.127 4.350 -0.006 0.000 0.193 309 E C 2.340 178.861 176.600 -0.132 0.000 0.994 309 E CA 1.670 57.838 56.400 -0.386 0.000 0.800 309 E CB -0.347 29.062 29.700 -0.486 0.000 0.752 309 E HN 0.336 nan 8.360 nan 0.000 0.447 310 I N 1.723 122.243 120.570 -0.084 0.000 2.113 310 I HA -0.349 3.817 4.170 -0.006 0.000 0.242 310 I C 2.019 178.123 176.117 -0.022 0.000 1.064 310 I CA 1.087 62.357 61.300 -0.050 0.000 1.320 310 I CB -0.434 37.533 38.000 -0.055 0.000 1.028 310 I HN 0.139 nan 8.210 nan 0.000 0.406 311 N N 0.324 119.016 118.700 -0.013 0.000 2.205 311 N HA -0.125 4.611 4.740 -0.006 0.000 0.186 311 N C 1.717 177.272 175.510 0.075 0.000 1.015 311 N CA 1.210 54.266 53.050 0.011 0.000 0.862 311 N CB -0.308 38.173 38.487 -0.010 0.000 0.986 311 N HN 0.251 nan 8.380 nan 0.000 0.429 312 V N -0.156 119.838 119.914 0.134 0.000 2.599 312 V HA 0.123 4.239 4.120 -0.006 0.000 0.245 312 V C 1.927 178.092 176.094 0.117 0.000 1.046 312 V CA 0.966 63.386 62.300 0.200 0.000 1.065 312 V CB -1.067 30.973 31.823 0.362 0.000 0.703 312 V HN 0.384 nan 8.190 nan 0.000 0.464 313 G N 1.284 110.119 108.800 0.059 0.000 2.698 313 G HA2 -0.463 3.494 3.960 -0.006 0.000 0.346 313 G HA3 -0.463 3.494 3.960 -0.006 0.000 0.346 313 G C 0.738 175.667 174.900 0.048 0.000 1.287 313 G CA 1.059 46.177 45.100 0.030 0.000 0.990 313 G HN 0.403 nan 8.290 nan 0.000 0.545 314 D N 1.206 121.630 120.400 0.041 0.000 2.221 314 D HA 0.014 4.650 4.640 -0.006 0.000 0.204 314 D C 1.746 178.081 176.300 0.058 0.000 0.982 314 D CA 1.396 55.421 54.000 0.042 0.000 0.857 314 D CB -0.795 40.023 40.800 0.030 0.000 0.934 314 D HN 0.491 nan 8.370 nan 0.000 0.475 315 T N 3.594 118.192 114.554 0.073 0.000 2.905 315 T HA 0.062 4.408 4.350 -0.006 0.000 0.299 315 T C -2.300 172.452 174.700 0.086 0.000 1.024 315 T CA -0.924 61.222 62.100 0.076 0.000 1.151 315 T CB 0.615 69.537 68.868 0.090 0.000 0.987 315 T HN 0.054 nan 8.240 nan 0.000 0.535 316 P HA 0.143 nan 4.420 nan 0.000 0.260 316 P C -0.445 176.907 177.300 0.086 0.000 1.172 316 P CA -0.095 63.045 63.100 0.066 0.000 0.760 316 P CB 0.095 31.825 31.700 0.051 0.000 0.773 317 C N 4.296 123.652 119.300 0.094 0.000 2.968 317 C HA 0.063 4.520 4.460 -0.006 0.000 0.389 317 C C 1.752 176.793 174.990 0.084 0.000 1.068 317 C CA -0.497 58.593 59.018 0.119 0.000 1.272 317 C CB -0.103 27.753 27.740 0.192 0.000 1.711 317 C HN 0.486 nan 8.230 nan 0.000 0.501 318 V N 4.755 124.703 119.914 0.056 0.000 2.311 318 V HA -0.261 3.856 4.120 -0.006 0.000 0.259 318 V C 1.661 177.744 176.094 -0.018 0.000 1.086 318 V CA 1.917 64.229 62.300 0.020 0.000 1.078 318 V CB -0.682 31.148 31.823 0.012 0.000 0.668 318 V HN 0.786 nan 8.190 nan 0.000 0.452 319 L N 1.142 122.318 121.223 -0.078 0.000 2.514 319 L HA 0.113 4.450 4.340 -0.006 0.000 0.280 319 L C 0.959 177.778 176.870 -0.086 0.000 1.223 319 L CA 0.414 55.124 54.840 -0.218 0.000 0.864 319 L CB 0.176 41.836 42.059 -0.664 0.000 1.118 319 L HN 0.451 nan 8.230 nan 0.000 0.494 320 T N -0.743 113.762 114.554 -0.082 0.000 2.862 320 T HA 0.255 4.602 4.350 -0.006 0.000 0.276 320 T C 1.067 175.808 174.700 0.069 0.000 0.974 320 T CA -0.936 61.169 62.100 0.009 0.000 0.966 320 T CB 1.317 70.176 68.868 -0.016 0.000 1.072 320 T HN 0.453 nan 8.240 nan 0.000 0.538 321 K N 0.383 120.843 120.400 0.101 0.000 2.063 321 K HA -0.164 4.152 4.320 -0.006 0.000 0.208 321 K C 2.128 178.769 176.600 0.069 0.000 1.048 321 K CA 1.788 58.152 56.287 0.129 0.000 0.928 321 K CB -0.476 32.054 32.500 0.051 0.000 0.713 321 K HN 0.869 nan 8.250 nan 0.000 0.442 322 E N 1.178 121.380 120.200 0.004 0.000 2.097 322 E HA -0.223 4.123 4.350 -0.006 0.000 0.196 322 E C 1.344 177.897 176.600 -0.079 0.000 1.000 322 E CA 1.547 57.928 56.400 -0.032 0.000 0.804 322 E CB 0.117 29.794 29.700 -0.039 0.000 0.740 322 E HN 0.193 nan 8.360 nan 0.000 0.454 323 D N -0.169 120.149 120.400 -0.137 0.000 2.103 323 D HA -0.208 4.428 4.640 -0.006 0.000 0.190 323 D C 1.845 177.946 176.300 -0.332 0.000 0.997 323 D CA 1.397 55.232 54.000 -0.274 0.000 0.833 323 D CB -0.814 39.735 40.800 -0.417 0.000 0.961 323 D HN 0.364 nan 8.370 nan 0.000 0.447 324 Y N 1.227 121.359 120.300 -0.280 0.000 2.151 324 Y HA -0.199 4.347 4.550 -0.006 0.000 0.284 324 Y C 2.697 178.438 175.900 -0.264 0.000 1.166 324 Y CA 1.365 59.261 58.100 -0.340 0.000 1.163 324 Y CB -0.111 38.218 38.460 -0.218 0.000 0.974 324 Y HN -0.076 nan 8.280 nan 0.000 0.511 325 R N -0.796 119.702 120.500 -0.003 0.000 2.119 325 R HA -0.191 4.145 4.340 -0.006 0.000 0.246 325 R C 2.155 178.411 176.300 -0.073 0.000 1.146 325 R CA 2.053 58.138 56.100 -0.025 0.000 0.962 325 R CB -0.833 29.454 30.300 -0.021 0.000 0.863 325 R HN 0.274 nan 8.270 nan 0.000 0.442 326 T N 1.279 115.757 114.554 -0.126 0.000 2.812 326 T HA 0.018 4.365 4.350 -0.006 0.000 0.264 326 T C 1.872 176.451 174.700 -0.201 0.000 1.042 326 T CA 0.707 62.722 62.100 -0.142 0.000 1.140 326 T CB -0.030 68.749 68.868 -0.148 0.000 0.870 326 T HN 0.110 nan 8.240 nan 0.000 0.445 327 L N 0.742 121.755 121.223 -0.350 0.000 2.042 327 L HA -0.064 4.273 4.340 -0.006 0.000 0.210 327 L C 2.970 179.627 176.870 -0.355 0.000 1.076 327 L CA 1.557 56.072 54.840 -0.542 0.000 0.749 327 L CB -1.257 40.115 42.059 -1.144 0.000 0.893 327 L HN 0.366 nan 8.230 nan 0.000 0.432 328 G N -0.092 108.589 108.800 -0.199 0.000 2.514 328 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.217 328 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.217 328 G C 1.772 176.681 174.900 0.014 0.000 1.198 328 G CA 1.073 46.201 45.100 0.047 0.000 0.780 328 G HN 0.485 nan 8.290 nan 0.000 0.565 329 A N 0.269 123.073 122.820 -0.027 0.000 1.917 329 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 329 A C 2.385 179.956 177.584 -0.022 0.000 1.182 329 A CA 2.169 54.195 52.037 -0.018 0.000 0.633 329 A CB -0.403 18.578 19.000 -0.032 0.000 0.819 329 A HN 0.435 nan 8.150 nan 0.000 0.448 330 M N 0.135 119.698 119.600 -0.061 0.000 2.557 330 M HA -0.072 4.405 4.480 -0.006 0.000 0.259 330 M C 0.987 177.244 176.300 -0.071 0.000 1.086 330 M CA 1.658 56.921 55.300 -0.061 0.000 1.096 330 M CB -0.104 32.439 32.600 -0.095 0.000 1.424 330 M HN 0.541 nan 8.290 nan 0.000 0.488 331 T N -2.555 111.949 114.554 -0.083 0.000 3.174 331 T HA 0.202 4.548 4.350 -0.006 0.000 0.269 331 T C 0.244 174.989 174.700 0.075 0.000 1.017 331 T CA -0.493 61.474 62.100 -0.220 0.000 0.899 331 T CB -0.168 68.445 68.868 -0.426 0.000 1.077 331 T HN 0.415 nan 8.240 nan 0.000 0.552 332 E N 0.964 121.227 120.200 0.105 0.000 2.534 332 E HA 0.233 4.579 4.350 -0.006 0.000 0.264 332 E C 1.470 178.198 176.600 0.213 0.000 0.981 332 E CA 1.325 57.807 56.400 0.136 0.000 0.948 332 E CB -0.362 29.393 29.700 0.092 0.000 0.934 332 E HN 0.473 nan 8.360 nan 0.000 0.459 333 G N 2.943 111.852 108.800 0.182 0.000 2.336 333 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.233 333 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.233 333 G C -0.219 174.779 174.900 0.164 0.000 1.053 333 G CA 0.261 45.457 45.100 0.160 0.000 0.625 333 G HN 0.561 nan 8.290 nan 0.000 0.511 334 Y N 2.453 122.776 120.300 0.039 0.000 2.550 334 Y HA 0.430 4.977 4.550 -0.005 0.000 0.343 334 Y C 1.329 177.229 175.900 0.001 0.000 1.245 334 Y CA 0.337 58.450 58.100 0.022 0.000 1.462 334 Y CB 0.908 39.387 38.460 0.032 0.000 1.340 334 Y HN 0.557 nan 8.280 nan 0.000 0.604 335 S N 0.150 115.908 115.700 0.096 0.000 2.704 335 S HA 0.563 5.029 4.470 -0.006 0.000 0.305 335 S C 1.268 175.868 174.600 0.000 0.000 1.107 335 S CA -0.433 57.785 58.200 0.030 0.000 0.993 335 S CB 1.381 64.575 63.200 -0.011 0.000 1.110 335 S HN 0.885 nan 8.310 nan 0.000 0.534 336 G N 1.569 110.343 108.800 -0.043 0.000 2.649 336 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.220 336 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.220 336 G C 1.429 176.272 174.900 -0.096 0.000 1.189 336 G CA 1.554 46.599 45.100 -0.091 0.000 0.777 336 G HN 0.843 nan 8.290 nan 0.000 0.602 337 S N 0.974 116.630 115.700 -0.072 0.000 2.368 337 S HA -0.115 4.351 4.470 -0.006 0.000 0.225 337 S C 1.983 176.557 174.600 -0.044 0.000 1.030 337 S CA 1.466 59.629 58.200 -0.063 0.000 0.999 337 S CB -0.405 62.767 63.200 -0.047 0.000 0.844 337 S HN 0.430 nan 8.310 nan 0.000 0.459 338 D N 1.778 122.166 120.400 -0.020 0.000 2.106 338 D HA -0.102 4.535 4.640 -0.006 0.000 0.191 338 D C 1.859 178.204 176.300 0.075 0.000 0.997 338 D CA 1.101 55.120 54.000 0.032 0.000 0.834 338 D CB -0.449 40.375 40.800 0.041 0.000 0.956 338 D HN 0.365 nan 8.370 nan 0.000 0.448 339 I N 0.913 121.478 120.570 -0.008 0.000 2.394 339 I HA -0.198 3.968 4.170 -0.006 0.000 0.251 339 I C 2.455 178.435 176.117 -0.228 0.000 1.136 339 I CA 0.686 61.849 61.300 -0.229 0.000 1.425 339 I CB -0.312 37.402 38.000 -0.477 0.000 1.079 339 I HN -0.081 nan 8.210 nan 0.000 0.425 340 A N 0.856 123.589 122.820 -0.146 0.000 1.877 340 A HA -0.146 4.170 4.320 -0.006 0.000 0.216 340 A C 2.474 180.024 177.584 -0.056 0.000 1.186 340 A CA 1.624 53.597 52.037 -0.108 0.000 0.620 340 A CB -0.939 17.999 19.000 -0.103 0.000 0.822 340 A HN 0.217 nan 8.150 nan 0.000 0.443 341 V N -0.221 119.675 119.914 -0.030 0.000 2.287 341 V HA -0.268 3.849 4.120 -0.006 0.000 0.248 341 V C 2.617 178.722 176.094 0.018 0.000 1.053 341 V CA 2.116 64.414 62.300 -0.003 0.000 1.027 341 V CB -0.836 30.993 31.823 0.009 0.000 0.646 341 V HN 0.391 nan 8.190 nan 0.000 0.447 342 V N -0.209 119.732 119.914 0.047 0.000 2.231 342 V HA -0.278 3.839 4.120 -0.006 0.000 0.248 342 V C 2.394 178.533 176.094 0.076 0.000 1.054 342 V CA 2.317 64.673 62.300 0.094 0.000 1.015 342 V CB -0.700 31.213 31.823 0.150 0.000 0.638 342 V HN 0.411 nan 8.190 nan 0.000 0.444 343 V N -0.338 119.614 119.914 0.064 0.000 2.343 343 V HA -0.293 3.823 4.120 -0.006 0.000 0.247 343 V C 2.432 178.536 176.094 0.018 0.000 1.051 343 V CA 2.148 64.511 62.300 0.105 0.000 1.036 343 V CB -0.840 31.064 31.823 0.135 0.000 0.654 343 V HN 0.542 nan 8.190 nan 0.000 0.451 344 K N 0.087 120.486 120.400 -0.002 0.000 2.020 344 K HA -0.293 4.023 4.320 -0.006 0.000 0.212 344 K C 2.013 178.593 176.600 -0.033 0.000 1.050 344 K CA 2.220 58.496 56.287 -0.018 0.000 0.929 344 K CB -0.466 32.023 32.500 -0.019 0.000 0.714 344 K HN 0.507 nan 8.250 nan 0.000 0.443 345 D N 0.373 120.757 120.400 -0.027 0.000 2.092 345 D HA -0.176 4.460 4.640 -0.006 0.000 0.193 345 D C 1.794 178.043 176.300 -0.085 0.000 0.994 345 D CA 1.742 55.718 54.000 -0.040 0.000 0.828 345 D CB -0.104 40.687 40.800 -0.015 0.000 0.963 345 D HN 0.221 nan 8.370 nan 0.000 0.450 346 A N 0.157 122.900 122.820 -0.128 0.000 1.917 346 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 346 A C 2.425 179.857 177.584 -0.254 0.000 1.182 346 A CA 1.402 53.263 52.037 -0.293 0.000 0.633 346 A CB -1.000 17.643 19.000 -0.595 0.000 0.819 346 A HN 0.424 nan 8.150 nan 0.000 0.448 347 L N -0.922 120.208 121.223 -0.155 0.000 2.456 347 L HA -0.108 4.228 4.340 -0.006 0.000 0.224 347 L C 2.054 178.874 176.870 -0.084 0.000 1.148 347 L CA 0.412 55.193 54.840 -0.098 0.000 0.825 347 L CB -0.323 41.711 42.059 -0.043 0.000 0.937 347 L HN 0.358 nan 8.230 nan 0.000 0.450 348 M N -1.315 118.233 119.600 -0.088 0.000 2.502 348 M HA -0.008 4.468 4.480 -0.006 0.000 0.243 348 M C 1.935 178.185 176.300 -0.083 0.000 1.130 348 M CA 0.587 55.841 55.300 -0.077 0.000 1.055 348 M CB -0.345 32.215 32.600 -0.067 0.000 1.457 348 M HN 0.217 nan 8.290 nan 0.000 0.488 349 Q N 0.731 120.471 119.800 -0.100 0.000 1.985 349 Q HA -0.148 4.188 4.340 -0.006 0.000 0.207 349 Q C -0.489 175.467 176.000 -0.074 0.000 0.996 349 Q CA 1.883 57.630 55.803 -0.093 0.000 0.851 349 Q CB -2.114 26.553 28.738 -0.119 0.000 0.921 349 Q HN 0.297 nan 8.270 nan 0.000 0.418 350 P HA -0.156 nan 4.420 nan 0.000 0.214 350 P C 1.496 178.767 177.300 -0.048 0.000 1.163 350 P CA 1.082 64.156 63.100 -0.043 0.000 0.889 350 P CB -0.189 31.494 31.700 -0.029 0.000 0.790 351 I N -0.468 120.063 120.570 -0.065 0.000 2.127 351 I HA -0.232 3.934 4.170 -0.006 0.000 0.241 351 I C 2.362 178.414 176.117 -0.109 0.000 1.075 351 I CA 1.647 62.891 61.300 -0.094 0.000 1.334 351 I CB -1.700 36.236 38.000 -0.107 0.000 1.040 351 I HN 0.004 nan 8.210 nan 0.000 0.405 352 R N 0.835 121.280 120.500 -0.091 0.000 2.083 352 R HA -0.182 4.155 4.340 -0.006 0.000 0.237 352 R C 2.272 178.532 176.300 -0.067 0.000 1.137 352 R CA 1.422 57.473 56.100 -0.082 0.000 0.951 352 R CB -0.398 29.863 30.300 -0.066 0.000 0.851 352 R HN 0.433 nan 8.270 nan 0.000 0.434 353 K N 0.811 121.176 120.400 -0.059 0.000 1.978 353 K HA -0.155 4.162 4.320 -0.006 0.000 0.214 353 K C 2.145 178.717 176.600 -0.047 0.000 1.049 353 K CA 1.716 57.970 56.287 -0.055 0.000 0.939 353 K CB -0.438 32.028 32.500 -0.055 0.000 0.721 353 K HN 0.101 nan 8.250 nan 0.000 0.441 354 I N 1.660 122.221 120.570 -0.015 0.000 2.290 354 I HA -0.357 3.809 4.170 -0.006 0.000 0.253 354 I C 2.418 178.582 176.117 0.079 0.000 1.112 354 I CA 1.434 62.786 61.300 0.087 0.000 1.377 354 I CB -0.288 37.765 38.000 0.088 0.000 1.060 354 I HN 0.285 nan 8.210 nan 0.000 0.428 355 Q N -0.213 119.543 119.800 -0.074 0.000 2.369 355 Q HA -0.076 4.260 4.340 -0.006 0.000 0.206 355 Q C 1.132 177.174 176.000 0.069 0.000 0.963 355 Q CA 1.408 57.119 55.803 -0.154 0.000 0.894 355 Q CB 0.196 28.815 28.738 -0.199 0.000 0.965 355 Q HN 0.590 nan 8.270 nan 0.000 0.475 356 S N -2.070 113.670 115.700 0.066 0.000 3.082 356 S HA 0.504 4.970 4.470 -0.006 0.000 0.253 356 S C -0.132 174.484 174.600 0.028 0.000 0.961 356 S CA -0.556 57.684 58.200 0.066 0.000 1.129 356 S CB 0.989 64.203 63.200 0.023 0.000 1.083 356 S HN 0.185 nan 8.310 nan 0.000 0.605 357 A N 1.795 124.603 122.820 -0.019 0.000 2.306 357 A HA 0.802 5.118 4.320 -0.006 0.000 0.314 357 A C 1.247 178.854 177.584 0.040 0.000 1.164 357 A CA 0.223 52.203 52.037 -0.094 0.000 0.822 357 A CB 0.155 18.909 19.000 -0.409 0.000 1.130 357 A HN 1.225 nan 8.150 nan 0.000 0.496 358 T N 0.451 115.016 114.554 0.017 0.000 13.692 358 T HA -0.321 4.025 4.350 -0.006 0.000 0.419 358 T C 0.397 174.898 174.700 -0.331 0.000 1.441 358 T CA 1.891 63.931 62.100 -0.101 0.000 2.347 358 T CB -1.866 67.071 68.868 0.115 0.000 2.784 358 T HN 1.289 nan 8.240 nan 0.000 0.481 359 H N 0.765 119.791 119.070 -0.073 0.000 2.690 359 H HA 0.805 5.358 4.556 -0.006 0.000 0.368 359 H C -0.880 174.334 175.328 -0.190 0.000 1.150 359 H CA -0.728 55.304 56.048 -0.027 0.000 1.174 359 H CB 1.176 30.924 29.762 -0.023 0.000 1.684 359 H HN 0.478 nan 8.280 nan 0.000 0.538 360 F N 0.416 120.441 119.950 0.124 0.000 2.593 360 F HA 0.493 5.017 4.527 -0.006 0.000 0.320 360 F C 0.030 175.875 175.800 0.075 0.000 1.060 360 F CA -0.854 57.197 58.000 0.085 0.000 0.940 360 F CB 2.097 41.132 39.000 0.058 0.000 1.268 360 F HN 0.293 nan 8.300 nan 0.000 0.475 361 K N 0.318 120.875 120.400 0.263 0.000 2.400 361 K HA 0.350 4.667 4.320 -0.006 0.000 0.246 361 K C -1.725 174.958 176.600 0.138 0.000 0.995 361 K CA -0.645 55.734 56.287 0.154 0.000 0.840 361 K CB 1.777 34.335 32.500 0.097 0.000 1.293 361 K HN 0.560 nan 8.250 nan 0.000 0.445 362 D N 2.789 123.243 120.400 0.091 0.000 2.590 362 D HA 0.154 4.790 4.640 -0.006 0.000 0.280 362 D C 0.014 176.346 176.300 0.054 0.000 1.197 362 D CA -0.321 53.720 54.000 0.068 0.000 0.967 362 D CB 0.621 41.452 40.800 0.051 0.000 0.987 362 D HN 0.267 nan 8.370 nan 0.000 0.508 363 V N 1.260 121.210 119.914 0.059 0.000 3.623 363 V HA -0.019 4.098 4.120 -0.006 0.000 0.274 363 V C 1.030 177.146 176.094 0.037 0.000 1.244 363 V CA 0.262 62.590 62.300 0.045 0.000 1.182 363 V CB -1.484 30.368 31.823 0.047 0.000 0.925 363 V HN 0.499 nan 8.190 nan 0.000 0.462 364 S N 1.161 116.882 115.700 0.035 0.000 2.549 364 S HA 0.250 4.716 4.470 -0.006 0.000 0.286 364 S C 0.556 175.170 174.600 0.023 0.000 1.314 364 S CA -0.136 58.081 58.200 0.027 0.000 1.062 364 S CB 0.693 63.908 63.200 0.024 0.000 0.865 364 S HN 0.616 nan 8.310 nan 0.000 0.498 365 T N -0.141 114.425 114.554 0.020 0.000 2.810 365 T HA 0.342 4.689 4.350 -0.006 0.000 0.277 365 T C 0.739 175.447 174.700 0.014 0.000 0.973 365 T CA -0.795 61.315 62.100 0.016 0.000 0.949 365 T CB 0.266 69.143 68.868 0.015 0.000 1.075 365 T HN 0.545 nan 8.240 nan 0.000 0.537 366 E N 0.585 120.793 120.200 0.012 0.000 2.526 366 E HA -0.075 4.271 4.350 -0.006 0.000 0.205 366 E C 0.233 176.839 176.600 0.009 0.000 1.104 366 E CA 0.595 57.001 56.400 0.010 0.000 0.899 366 E CB -0.221 29.484 29.700 0.009 0.000 0.838 366 E HN 0.560 nan 8.360 nan 0.000 0.564 367 D N -0.637 119.769 120.400 0.011 0.000 2.510 367 D HA 0.028 4.665 4.640 -0.006 0.000 0.234 367 D C -0.285 176.021 176.300 0.011 0.000 1.178 367 D CA -0.185 53.821 54.000 0.010 0.000 0.816 367 D CB 0.528 41.334 40.800 0.010 0.000 1.143 367 D HN 0.003 nan 8.370 nan 0.000 0.526 368 D N 1.687 122.094 120.400 0.012 0.000 2.302 368 D HA 0.068 4.704 4.640 -0.006 0.000 0.248 368 D C 1.541 177.848 176.300 0.010 0.000 1.094 368 D CA -0.063 53.945 54.000 0.013 0.000 0.897 368 D CB 1.687 42.497 40.800 0.016 0.000 1.200 368 D HN -0.171 nan 8.370 nan 0.000 0.429 369 E N 0.279 120.484 120.200 0.009 0.000 2.085 369 E HA -0.119 4.227 4.350 -0.006 0.000 0.194 369 E C 0.795 177.399 176.600 0.007 0.000 0.994 369 E CA 1.101 57.505 56.400 0.007 0.000 0.801 369 E CB 0.093 29.797 29.700 0.007 0.000 0.743 369 E HN 0.343 nan 8.360 nan 0.000 0.453 370 T N -0.164 114.394 114.554 0.008 0.000 2.907 370 T HA 0.351 4.697 4.350 -0.006 0.000 0.292 370 T C -0.864 173.842 174.700 0.010 0.000 1.043 370 T CA -0.977 61.127 62.100 0.007 0.000 1.003 370 T CB 1.164 70.035 68.868 0.005 0.000 1.084 370 T HN 0.047 nan 8.240 nan 0.000 0.483 371 R N 2.708 123.213 120.500 0.009 0.000 2.537 371 R HA 0.347 4.683 4.340 -0.006 0.000 0.280 371 R C -0.817 175.493 176.300 0.016 0.000 1.058 371 R CA -0.239 55.869 56.100 0.013 0.000 1.057 371 R CB 0.172 30.479 30.300 0.011 0.000 0.973 371 R HN 0.418 nan 8.270 nan 0.000 0.438 372 K N 4.042 124.459 120.400 0.028 0.000 2.389 372 K HA 0.286 4.603 4.320 -0.006 0.000 0.261 372 K C -0.772 175.864 176.600 0.060 0.000 1.014 372 K CA -0.372 55.938 56.287 0.038 0.000 0.920 372 K CB 1.497 34.021 32.500 0.039 0.000 1.149 372 K HN 0.441 nan 8.250 nan 0.000 0.444 373 L N 2.863 124.122 121.223 0.060 0.000 2.282 373 L HA 0.213 4.549 4.340 -0.006 0.000 0.287 373 L C 0.475 177.493 176.870 0.247 0.000 1.075 373 L CA -0.314 54.593 54.840 0.113 0.000 0.839 373 L CB 1.018 43.082 42.059 0.008 0.000 1.219 373 L HN 0.527 nan 8.230 nan 0.000 0.434 374 T N 3.950 118.669 114.554 0.275 0.000 2.934 374 T HA 0.478 4.824 4.350 -0.006 0.000 0.283 374 T C -2.435 172.449 174.700 0.307 0.000 1.005 374 T CA -1.857 60.419 62.100 0.293 0.000 1.041 374 T CB 1.436 70.386 68.868 0.137 0.000 1.042 374 T HN 0.178 nan 8.240 nan 0.000 0.505 375 P HA 0.359 nan 4.420 nan 0.000 0.272 375 P C -0.921 176.265 177.300 -0.190 0.000 1.230 375 P CA -0.411 62.403 63.100 -0.477 0.000 0.788 375 P CB 0.228 31.648 31.700 -0.468 0.000 0.949 376 C N -1.686 117.499 119.300 -0.191 0.000 3.312 376 C HA 0.669 5.126 4.460 -0.006 0.000 0.332 376 C C 0.020 174.967 174.990 -0.071 0.000 1.340 376 C CA -0.866 58.103 59.018 -0.081 0.000 1.265 376 C CB 0.877 28.602 27.740 -0.025 0.000 1.563 376 C HN 0.655 nan 8.230 nan 0.000 0.471 377 S N 1.087 116.748 115.700 -0.066 0.000 2.576 377 S HA 0.415 4.881 4.470 -0.006 0.000 0.272 377 S C -1.529 172.978 174.600 -0.155 0.000 1.352 377 S CA 0.227 58.377 58.200 -0.083 0.000 1.021 377 S CB 0.293 63.451 63.200 -0.069 0.000 0.887 377 S HN 0.823 nan 8.310 nan 0.000 0.542 378 P HA 0.175 nan 4.420 nan 0.000 0.217 378 P C 0.708 177.643 177.300 -0.609 0.000 1.154 378 P CA 0.839 63.508 63.100 -0.719 0.000 0.841 378 P CB -0.433 30.951 31.700 -0.528 0.000 0.790 379 G N 0.046 108.668 108.800 -0.296 0.000 2.338 379 G HA2 0.491 4.448 3.960 -0.006 0.000 0.298 379 G HA3 0.491 4.448 3.960 -0.006 0.000 0.298 379 G C -1.098 173.728 174.900 -0.123 0.000 1.140 379 G CA 0.162 45.160 45.100 -0.170 0.000 0.860 379 G HN 0.100 nan 8.290 nan 0.000 0.470 380 D N 1.344 121.693 120.400 -0.084 0.000 2.720 380 D HA -0.029 4.608 4.640 -0.006 0.000 0.230 380 D C -1.366 174.919 176.300 -0.025 0.000 1.057 380 D CA -0.652 53.318 54.000 -0.051 0.000 0.793 380 D CB 0.956 41.722 40.800 -0.057 0.000 2.805 380 D HN 0.252 nan 8.370 nan 0.000 0.464 381 D N 1.646 122.039 120.400 -0.012 0.000 2.383 381 D HA 0.423 5.059 4.640 -0.006 0.000 0.275 381 D C 1.505 177.814 176.300 0.015 0.000 1.344 381 D CA 1.995 55.996 54.000 0.002 0.000 0.984 381 D CB 0.105 40.906 40.800 0.003 0.000 1.104 381 D HN 0.698 nan 8.370 nan 0.000 0.524 382 G N 1.689 110.503 108.800 0.024 0.000 2.144 382 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.218 382 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.218 382 G C 0.456 175.395 174.900 0.066 0.000 0.988 382 G CA -0.055 45.069 45.100 0.041 0.000 0.659 382 G HN 0.803 nan 8.290 nan 0.000 0.522 383 A N 0.240 123.099 122.820 0.065 0.000 2.451 383 A HA 0.670 4.986 4.320 -0.006 0.000 0.266 383 A C 0.304 177.993 177.584 0.175 0.000 1.119 383 A CA 0.523 52.631 52.037 0.118 0.000 0.786 383 A CB -0.161 18.874 19.000 0.060 0.000 1.061 383 A HN 1.473 nan 8.150 nan 0.000 0.503 384 I N 0.332 121.022 120.570 0.201 0.000 2.465 384 I HA 0.395 4.562 4.170 -0.006 0.000 0.291 384 I C 0.275 176.489 176.117 0.163 0.000 1.014 384 I CA -0.855 60.559 61.300 0.191 0.000 1.093 384 I CB 1.650 39.714 38.000 0.108 0.000 1.267 384 I HN 0.707 nan 8.210 nan 0.000 0.431 385 E N 8.170 128.405 120.200 0.058 0.000 2.493 385 E HA 0.231 4.577 4.350 -0.006 0.000 0.255 385 E C -0.792 175.746 176.600 -0.103 0.000 0.999 385 E CA 0.298 56.502 56.400 -0.326 0.000 0.934 385 E CB 0.488 29.947 29.700 -0.402 0.000 0.940 385 E HN 0.855 nan 8.360 nan 0.000 0.473 386 M N 1.564 121.149 119.600 -0.026 0.000 3.767 386 M HA 0.455 4.932 4.480 -0.006 0.000 0.327 386 M C -1.276 175.116 176.300 0.153 0.000 1.529 386 M CA -0.960 54.364 55.300 0.040 0.000 0.871 386 M CB 1.700 34.317 32.600 0.028 0.000 2.008 386 M HN 0.366 nan 8.290 nan 0.000 0.485 387 S N -0.416 115.339 115.700 0.091 0.000 2.667 387 S HA 0.528 4.994 4.470 -0.006 0.000 0.292 387 S C 0.472 175.093 174.600 0.034 0.000 1.126 387 S CA -0.418 57.890 58.200 0.181 0.000 0.881 387 S CB 1.090 64.256 63.200 -0.056 0.000 1.132 387 S HN 1.187 nan 8.310 nan 0.000 0.492 388 W N 1.166 122.531 121.300 0.108 0.000 2.341 388 W HA -0.113 4.544 4.660 -0.006 0.000 0.283 388 W C 1.391 177.850 176.519 -0.101 0.000 1.215 388 W CA 1.998 59.307 57.345 -0.061 0.000 1.211 388 W CB -2.313 27.191 29.460 0.073 0.000 1.131 388 W HN 0.860 nan 8.180 nan 0.000 0.552 389 T N -1.820 112.250 114.554 -0.807 0.000 2.995 389 T HA -0.162 4.185 4.350 -0.006 0.000 0.269 389 T C 1.184 175.662 174.700 -0.370 0.000 1.091 389 T CA 1.500 63.137 62.100 -0.772 0.000 1.128 389 T CB -0.489 67.836 68.868 -0.906 0.000 0.891 389 T HN -0.027 nan 8.240 nan 0.000 0.492 390 D N 0.958 121.180 120.400 -0.296 0.000 2.289 390 D HA 0.142 4.778 4.640 -0.006 0.000 0.207 390 D C 0.739 176.920 176.300 -0.198 0.000 0.966 390 D CA 0.262 54.136 54.000 -0.211 0.000 0.868 390 D CB 0.096 40.789 40.800 -0.178 0.000 0.943 390 D HN 0.430 nan 8.370 nan 0.000 0.514 391 I N 1.861 122.292 120.570 -0.232 0.000 2.474 391 I HA 0.117 4.283 4.170 -0.006 0.000 0.287 391 I C 0.834 176.884 176.117 -0.111 0.000 1.048 391 I CA -0.252 60.922 61.300 -0.210 0.000 1.383 391 I CB 0.647 38.469 38.000 -0.297 0.000 1.412 391 I HN -0.226 nan 8.210 nan 0.000 0.531 392 E N 3.056 123.205 120.200 -0.084 0.000 2.349 392 E HA 0.336 4.683 4.350 -0.006 0.000 0.262 392 E C 0.992 177.577 176.600 -0.025 0.000 1.088 392 E CA -0.351 56.021 56.400 -0.048 0.000 0.899 392 E CB 1.118 30.794 29.700 -0.040 0.000 1.044 392 E HN 0.691 nan 8.360 nan 0.000 0.420 393 A N 2.877 125.692 122.820 -0.009 0.000 1.873 393 A HA -0.332 3.984 4.320 -0.006 0.000 0.219 393 A C 1.690 179.277 177.584 0.004 0.000 1.269 393 A CA 2.647 54.687 52.037 0.005 0.000 0.671 393 A CB -0.940 18.063 19.000 0.006 0.000 0.842 393 A HN 0.863 nan 8.150 nan 0.000 0.460 394 D N 0.286 120.685 120.400 -0.001 0.000 2.264 394 D HA -0.137 4.499 4.640 -0.006 0.000 0.208 394 D C 1.142 177.442 176.300 0.000 0.000 0.966 394 D CA 1.274 55.275 54.000 0.001 0.000 0.864 394 D CB -0.686 40.114 40.800 0.000 0.000 0.933 394 D HN 0.795 nan 8.370 nan 0.000 0.499 395 E N -0.136 120.058 120.200 -0.010 0.000 2.437 395 E HA 0.177 4.523 4.350 -0.006 0.000 0.195 395 E C 0.082 176.673 176.600 -0.015 0.000 1.029 395 E CA -0.696 55.697 56.400 -0.012 0.000 0.948 395 E CB -0.028 29.660 29.700 -0.020 0.000 1.082 395 E HN 0.145 nan 8.360 nan 0.000 0.456 396 L N 1.752 122.974 121.223 -0.002 0.000 2.334 396 L HA 0.411 4.747 4.340 -0.006 0.000 0.277 396 L C -0.701 176.201 176.870 0.053 0.000 1.075 396 L CA -0.380 54.470 54.840 0.018 0.000 0.804 396 L CB 1.259 43.335 42.059 0.028 0.000 1.174 396 L HN -0.105 nan 8.230 nan 0.000 0.438 397 K N 3.698 124.154 120.400 0.093 0.000 2.621 397 K HA 0.277 4.593 4.320 -0.006 0.000 0.233 397 K C -1.000 175.665 176.600 0.108 0.000 0.972 397 K CA -0.395 55.946 56.287 0.089 0.000 0.988 397 K CB 0.612 33.162 32.500 0.084 0.000 1.187 397 K HN 0.696 nan 8.250 nan 0.000 0.471 398 E N 3.986 124.234 120.200 0.081 0.000 2.452 398 E HA 0.116 4.463 4.350 -0.006 0.000 0.261 398 E C -2.022 174.611 176.600 0.055 0.000 0.987 398 E CA -1.605 54.836 56.400 0.067 0.000 0.926 398 E CB -0.030 29.695 29.700 0.041 0.000 0.934 398 E HN 0.242 nan 8.360 nan 0.000 0.452 399 P HA 0.058 nan 4.420 nan 0.000 0.272 399 P C -0.759 176.556 177.300 0.025 0.000 1.223 399 P CA -0.187 62.929 63.100 0.028 0.000 0.784 399 P CB 0.511 32.215 31.700 0.007 0.000 0.923 400 D N 1.292 121.709 120.400 0.029 0.000 2.362 400 D HA 0.110 4.746 4.640 -0.006 0.000 0.242 400 D C 0.600 176.923 176.300 0.038 0.000 1.132 400 D CA -0.095 53.930 54.000 0.040 0.000 0.907 400 D CB 0.491 41.318 40.800 0.045 0.000 1.195 400 D HN 0.246 nan 8.370 nan 0.000 0.429 401 L N 1.055 122.318 121.223 0.066 0.000 2.485 401 L HA 0.089 4.425 4.340 -0.006 0.000 0.275 401 L C 1.228 178.163 176.870 0.109 0.000 1.207 401 L CA 0.261 55.144 54.840 0.072 0.000 0.855 401 L CB 0.126 42.288 42.059 0.171 0.000 1.114 401 L HN 0.462 nan 8.230 nan 0.000 0.485 402 T N -1.046 113.555 114.554 0.078 0.000 2.940 402 T HA 0.425 4.772 4.350 -0.006 0.000 0.288 402 T C 1.467 176.264 174.700 0.163 0.000 1.033 402 T CA -0.975 61.173 62.100 0.080 0.000 1.033 402 T CB 1.594 70.476 68.868 0.023 0.000 1.079 402 T HN 0.327 nan 8.240 nan 0.000 0.496 403 I N 0.915 121.538 120.570 0.088 0.000 2.091 403 I HA -0.264 3.902 4.170 -0.006 0.000 0.240 403 I C 2.652 178.825 176.117 0.093 0.000 1.046 403 I CA 1.849 63.187 61.300 0.063 0.000 1.306 403 I CB -1.025 36.956 38.000 -0.031 0.000 1.018 403 I HN 0.835 nan 8.210 nan 0.000 0.404 404 K N 0.480 120.902 120.400 0.036 0.000 2.089 404 K HA -0.252 4.065 4.320 -0.006 0.000 0.210 404 K C 1.733 178.335 176.600 0.003 0.000 1.048 404 K CA 1.977 58.273 56.287 0.015 0.000 0.926 404 K CB -0.262 32.236 32.500 -0.004 0.000 0.714 404 K HN 0.390 nan 8.250 nan 0.000 0.448 405 D N -0.012 120.373 120.400 -0.025 0.000 2.133 405 D HA -0.190 4.447 4.640 -0.006 0.000 0.192 405 D C 1.858 178.037 176.300 -0.202 0.000 1.001 405 D CA 1.450 55.361 54.000 -0.150 0.000 0.844 405 D CB -0.368 40.265 40.800 -0.278 0.000 0.944 405 D HN 0.158 nan 8.370 nan 0.000 0.447 406 F N 0.646 120.575 119.950 -0.034 0.000 2.113 406 F HA -0.052 4.472 4.527 -0.005 0.000 0.297 406 F C 2.542 178.329 175.800 -0.021 0.000 1.103 406 F CA 0.478 58.465 58.000 -0.022 0.000 1.248 406 F CB -0.674 38.264 39.000 -0.104 0.000 0.999 406 F HN -0.109 nan 8.300 nan 0.000 0.475 407 L N 0.375 121.674 121.223 0.126 0.000 1.990 407 L HA -0.302 4.035 4.340 -0.006 0.000 0.213 407 L C 2.480 179.378 176.870 0.047 0.000 1.072 407 L CA 1.973 56.847 54.840 0.057 0.000 0.755 407 L CB -1.003 41.070 42.059 0.024 0.000 0.889 407 L HN 0.104 nan 8.230 nan 0.000 0.432 408 K N 0.600 121.014 120.400 0.023 0.000 2.034 408 K HA -0.293 4.023 4.320 -0.006 0.000 0.214 408 K C 2.141 178.756 176.600 0.025 0.000 1.051 408 K CA 1.943 58.236 56.287 0.010 0.000 0.931 408 K CB -0.310 32.180 32.500 -0.017 0.000 0.715 408 K HN 0.266 nan 8.250 nan 0.000 0.446 409 A N 1.394 124.226 122.820 0.021 0.000 1.859 409 A HA -0.187 4.129 4.320 -0.006 0.000 0.217 409 A C 2.236 179.885 177.584 0.109 0.000 1.198 409 A CA 2.084 54.150 52.037 0.048 0.000 0.629 409 A CB -0.838 18.182 19.000 0.033 0.000 0.830 409 A HN 0.443 nan 8.150 nan 0.000 0.446 410 I N -0.446 120.206 120.570 0.137 0.000 2.151 410 I HA -0.320 3.846 4.170 -0.006 0.000 0.243 410 I C 2.348 178.565 176.117 0.167 0.000 1.080 410 I CA 1.951 63.344 61.300 0.155 0.000 1.339 410 I CB -0.312 37.734 38.000 0.078 0.000 1.039 410 I HN 0.308 nan 8.210 nan 0.000 0.409 411 K N 0.397 120.861 120.400 0.107 0.000 2.362 411 K HA -0.067 4.249 4.320 -0.006 0.000 0.200 411 K C 1.577 178.230 176.600 0.088 0.000 1.046 411 K CA 1.441 57.782 56.287 0.091 0.000 0.952 411 K CB -0.100 32.433 32.500 0.056 0.000 0.753 411 K HN 0.407 nan 8.250 nan 0.000 0.466 412 S N -0.417 115.335 115.700 0.087 0.000 2.575 412 S HA 0.119 4.585 4.470 -0.006 0.000 0.237 412 S C 0.220 174.867 174.600 0.078 0.000 0.975 412 S CA -0.683 57.556 58.200 0.066 0.000 0.960 412 S CB 0.470 63.695 63.200 0.041 0.000 0.822 412 S HN -0.119 nan 8.310 nan 0.000 0.472 413 T N 2.717 117.351 114.554 0.134 0.000 2.885 413 T HA 0.583 4.929 4.350 -0.006 0.000 0.285 413 T C -0.551 174.199 174.700 0.083 0.000 1.019 413 T CA -0.831 61.343 62.100 0.124 0.000 1.010 413 T CB 1.476 70.491 68.868 0.244 0.000 1.022 413 T HN 0.291 nan 8.240 nan 0.000 0.466 414 R N 2.023 122.472 120.500 -0.085 0.000 2.599 414 R HA 0.465 4.802 4.340 -0.006 0.000 0.295 414 R C -2.823 173.222 176.300 -0.426 0.000 0.963 414 R CA -2.294 53.702 56.100 -0.172 0.000 0.883 414 R CB 1.130 31.383 30.300 -0.078 0.000 1.171 414 R HN 0.388 nan 8.270 nan 0.000 0.450 415 P HA -0.066 nan 4.420 nan 0.000 0.261 415 P C 0.183 177.317 177.300 -0.277 0.000 1.183 415 P CA 0.299 63.041 63.100 -0.596 0.000 0.761 415 P CB 0.751 32.263 31.700 -0.314 0.000 0.785 416 T N 1.538 115.956 114.554 -0.227 0.000 2.867 416 T HA 0.008 4.355 4.350 -0.006 0.000 0.268 416 T C 0.923 175.587 174.700 -0.060 0.000 1.057 416 T CA 0.817 62.849 62.100 -0.114 0.000 1.136 416 T CB 0.037 68.853 68.868 -0.086 0.000 0.874 416 T HN 0.197 nan 8.240 nan 0.000 0.466 417 V N 3.440 123.324 119.914 -0.050 0.000 2.439 417 V HA 0.425 4.541 4.120 -0.006 0.000 0.282 417 V C -0.042 176.056 176.094 0.007 0.000 1.039 417 V CA -1.159 61.142 62.300 0.001 0.000 0.913 417 V CB 1.348 33.184 31.823 0.022 0.000 0.983 417 V HN 0.543 nan 8.190 nan 0.000 0.460 418 N N 2.059 120.776 118.700 0.027 0.000 2.471 418 N HA 0.285 5.021 4.740 -0.006 0.000 0.288 418 N C 0.625 176.161 175.510 0.044 0.000 1.220 418 N CA -0.912 52.155 53.050 0.028 0.000 0.893 418 N CB 1.082 39.581 38.487 0.021 0.000 1.256 418 N HN 0.600 nan 8.380 nan 0.000 0.534 419 E N -0.637 119.584 120.200 0.036 0.000 2.153 419 E HA -0.227 4.119 4.350 -0.006 0.000 0.194 419 E C 0.150 176.768 176.600 0.030 0.000 0.988 419 E CA 1.143 57.566 56.400 0.039 0.000 0.811 419 E CB -0.068 29.651 29.700 0.030 0.000 0.746 419 E HN 0.561 nan 8.360 nan 0.000 0.466 420 D N 1.121 121.533 120.400 0.020 0.000 2.127 420 D HA -0.233 4.404 4.640 -0.006 0.000 0.190 420 D C 1.601 177.901 176.300 -0.001 0.000 1.000 420 D CA 1.569 55.569 54.000 -0.000 0.000 0.839 420 D CB -0.648 40.155 40.800 0.005 0.000 0.955 420 D HN 0.274 nan 8.370 nan 0.000 0.446 421 D N 0.160 120.599 120.400 0.065 0.000 2.137 421 D HA -0.180 4.456 4.640 -0.006 0.000 0.189 421 D C 2.154 178.543 176.300 0.148 0.000 0.998 421 D CA 0.888 54.981 54.000 0.155 0.000 0.839 421 D CB -0.499 40.416 40.800 0.192 0.000 0.962 421 D HN 0.032 nan 8.370 nan 0.000 0.446 422 L N 0.122 121.427 121.223 0.137 0.000 2.151 422 L HA -0.195 4.141 4.340 -0.006 0.000 0.215 422 L C 2.643 179.578 176.870 0.108 0.000 1.084 422 L CA 1.114 56.049 54.840 0.158 0.000 0.764 422 L CB -0.657 41.476 42.059 0.123 0.000 0.891 422 L HN 0.205 nan 8.230 nan 0.000 0.435 423 L N -1.214 120.024 121.223 0.026 0.000 1.988 423 L HA -0.223 4.114 4.340 -0.006 0.000 0.207 423 L C 2.514 179.341 176.870 -0.072 0.000 1.071 423 L CA 1.333 56.158 54.840 -0.025 0.000 0.744 423 L CB -0.501 41.524 42.059 -0.055 0.000 0.893 423 L HN 0.129 nan 8.230 nan 0.000 0.433 424 K N -0.448 119.803 120.400 -0.248 0.000 2.127 424 K HA -0.256 4.061 4.320 -0.006 0.000 0.208 424 K C 2.203 178.759 176.600 -0.074 0.000 1.047 424 K CA 1.444 57.397 56.287 -0.557 0.000 0.927 424 K CB -0.175 31.361 32.500 -1.607 0.000 0.716 424 K HN 0.331 nan 8.250 nan 0.000 0.450 425 Q N 0.753 120.701 119.800 0.247 0.000 2.050 425 Q HA -0.194 4.143 4.340 -0.006 0.000 0.202 425 Q C 2.004 178.241 176.000 0.395 0.000 0.980 425 Q CA 1.616 57.763 55.803 0.572 0.000 0.840 425 Q CB -0.158 28.945 28.738 0.608 0.000 0.898 425 Q HN 0.475 nan 8.270 nan 0.000 0.424 426 E N 0.809 121.109 120.200 0.167 0.000 2.106 426 E HA -0.197 4.149 4.350 -0.006 0.000 0.192 426 E C 2.086 178.738 176.600 0.086 0.000 0.984 426 E CA 0.823 57.245 56.400 0.038 0.000 0.806 426 E CB -0.027 29.667 29.700 -0.009 0.000 0.750 426 E HN 0.335 nan 8.360 nan 0.000 0.458 427 Q N 0.210 120.070 119.800 0.101 0.000 2.014 427 Q HA -0.246 4.091 4.340 -0.006 0.000 0.207 427 Q C 2.021 178.129 176.000 0.180 0.000 0.993 427 Q CA 1.799 57.656 55.803 0.090 0.000 0.850 427 Q CB -0.249 28.520 28.738 0.052 0.000 0.916 427 Q HN 0.314 nan 8.270 nan 0.000 0.417 428 F N 1.061 121.127 119.950 0.193 0.000 2.126 428 F HA -0.240 4.283 4.527 -0.006 0.000 0.299 428 F C 2.127 178.046 175.800 0.198 0.000 1.096 428 F CA 2.099 60.278 58.000 0.299 0.000 1.255 428 F CB -0.571 38.585 39.000 0.260 0.000 0.997 428 F HN 0.093 nan 8.300 nan 0.000 0.479 429 T N 0.610 115.367 114.554 0.340 0.000 2.665 429 T HA -0.283 4.064 4.350 -0.006 0.000 0.268 429 T C 2.086 176.797 174.700 0.019 0.000 1.035 429 T CA 1.820 64.060 62.100 0.233 0.000 1.151 429 T CB -0.430 68.527 68.868 0.148 0.000 0.862 429 T HN 0.294 nan 8.240 nan 0.000 0.438 430 R N 0.791 121.279 120.500 -0.021 0.000 2.070 430 R HA -0.116 4.221 4.340 -0.006 0.000 0.232 430 R C 1.946 178.124 176.300 -0.204 0.000 1.138 430 R CA 1.897 57.945 56.100 -0.087 0.000 0.936 430 R CB -0.234 30.023 30.300 -0.071 0.000 0.839 430 R HN 0.309 nan 8.270 nan 0.000 0.429 431 D N -1.164 119.041 120.400 -0.325 0.000 2.269 431 D HA -0.091 4.545 4.640 -0.006 0.000 0.208 431 D C 0.874 176.498 176.300 -1.127 0.000 0.963 431 D CA 1.135 54.715 54.000 -0.700 0.000 0.864 431 D CB 0.191 40.487 40.800 -0.839 0.000 0.936 431 D HN 0.300 nan 8.370 nan 0.000 0.505 432 F N -1.160 118.499 119.950 -0.485 0.000 2.883 432 F HA 0.271 4.794 4.527 -0.006 0.000 0.351 432 F C 2.245 177.787 175.800 -0.431 0.000 0.970 432 F CA -0.134 57.520 58.000 -0.576 0.000 1.130 432 F CB -0.426 37.939 39.000 -1.060 0.000 1.015 432 F HN -0.097 nan 8.300 nan 0.000 0.585 433 G N 0.676 109.356 108.800 -0.199 0.000 2.863 433 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.248 433 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.248 433 G C 0.893 175.850 174.900 0.096 0.000 1.155 433 G CA 1.832 46.963 45.100 0.052 0.000 0.752 433 G HN 0.321 nan 8.290 nan 0.000 0.666 434 Q N -2.425 117.403 119.800 0.047 0.000 2.962 434 Q HA 0.531 4.868 4.340 -0.006 0.000 0.282 434 Q C 0.872 176.893 176.000 0.035 0.000 1.058 434 Q CA -0.117 55.725 55.803 0.065 0.000 0.854 434 Q CB 1.323 30.105 28.738 0.074 0.000 1.441 434 Q HN 0.391 nan 8.270 nan 0.000 0.497 435 E N -1.832 118.397 120.200 0.048 0.000 3.691 435 E HA -0.203 4.143 4.350 -0.006 0.000 0.224 435 E C 0.700 177.335 176.600 0.059 0.000 1.146 435 E CA 1.580 58.004 56.400 0.040 0.000 2.127 435 E CB -1.763 27.943 29.700 0.011 0.000 1.758 435 E HN 0.677 nan 8.360 nan 0.000 0.399 436 G N 0.770 109.607 108.800 0.062 0.000 2.508 436 G HA2 0.384 4.340 3.960 -0.006 0.000 0.217 436 G HA3 0.384 4.340 3.960 -0.006 0.000 0.217 436 G C 0.390 175.351 174.900 0.102 0.000 2.004 436 G CA 1.013 46.158 45.100 0.074 0.000 0.750 436 G HN 0.245 nan 8.290 nan 0.000 0.730 437 N N 0.000 118.775 118.700 0.126 0.000 1.763 437 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 437 N CA 0.000 53.134 53.050 0.141 0.000 0.885 437 N CB 0.000 38.617 38.487 0.217 0.000 1.341 437 N HN 0.000 nan 8.380 nan 0.000 0.667