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 1mrv_1_A DATA FIRST_RESID 147 DATA SEQUENCE VTMNDFDYLK LLGKGTFGKV ILVREKATGR YYAMKILRKE VIXXXXXXXX DATA SEQUENCE XXXXXXVLQN TRHPFLTALK YAFQTHDRLC FVMEYANGGE LFFHLSRERV DATA SEQUENCE FTEERARFYG AEIVSALEYL HSRDVVYRDI KLENLMLDKD GHIKITDFXX DATA SEQUENCE XXXXXXXXXX XXXXXXXPEY LAPEVLEDND YGRAVDWWGL GVVMYEMMCG DATA SEQUENCE RLPFYNQDHE RLFELILMEE IRFPRTLSPE AKSLLAGLLK KDPKQRLGGG DATA SEQUENCE PSDAKEVMEH RFFLSINWQD VVQKKLLPPF KPQVTSEVDT RYFD 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 147 V HA 0.000 nan 4.120 nan 0.000 0.244 147 V C 0.000 175.687 176.094 -0.679 0.000 1.182 147 V CA 0.000 62.047 62.300 -0.421 0.000 1.235 147 V CB 0.000 31.539 31.823 -0.474 0.000 1.184 148 T N -0.324 113.802 114.554 -0.713 0.000 2.731 148 T HA 0.536 4.885 4.350 -0.000 0.000 0.300 148 T C 0.571 175.022 174.700 -0.415 0.000 1.283 148 T CA -0.662 60.957 62.100 -0.801 0.000 1.005 148 T CB 1.757 70.400 68.868 -0.376 0.000 1.420 148 T HN 0.436 nan 8.240 nan 0.000 0.503 149 M N 0.850 120.354 119.600 -0.160 0.000 2.213 149 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 149 M C 1.610 177.977 176.300 0.112 0.000 1.062 149 M CA 1.500 56.887 55.300 0.145 0.000 1.105 149 M CB -1.877 30.806 32.600 0.140 0.000 1.385 149 M HN 0.655 nan 8.290 nan 0.000 0.417 150 N N 0.964 119.652 118.700 -0.020 0.000 2.585 150 N HA -0.109 4.630 4.740 -0.000 0.000 0.188 150 N C 0.636 176.081 175.510 -0.109 0.000 1.102 150 N CA 0.749 53.772 53.050 -0.046 0.000 0.920 150 N CB -0.080 38.363 38.487 -0.073 0.000 0.963 150 N HN 0.329 nan 8.380 nan 0.000 0.447 151 D N -1.162 119.112 120.400 -0.211 0.000 2.349 151 D HA 0.050 4.689 4.640 -0.000 0.000 0.214 151 D C -0.404 175.491 176.300 -0.675 0.000 1.063 151 D CA 0.359 54.063 54.000 -0.493 0.000 0.847 151 D CB 0.333 40.668 40.800 -0.775 0.000 0.933 151 D HN 0.151 nan 8.370 nan 0.000 0.513 152 F N 0.913 120.858 119.950 -0.008 0.000 2.577 152 F HA 0.317 4.844 4.527 -0.000 0.000 0.318 152 F C 0.203 176.042 175.800 0.064 0.000 1.065 152 F CA -1.102 56.928 58.000 0.050 0.000 0.929 152 F CB 1.714 40.768 39.000 0.090 0.000 1.237 152 F HN -0.380 nan 8.300 nan 0.000 0.468 153 D N 1.076 121.635 120.400 0.265 0.000 2.308 153 D HA 0.119 4.758 4.640 -0.000 0.000 0.242 153 D C -0.942 175.497 176.300 0.231 0.000 1.059 153 D CA -0.355 53.765 54.000 0.200 0.000 0.830 153 D CB 1.840 42.718 40.800 0.130 0.000 1.161 153 D HN 0.451 nan 8.370 nan 0.000 0.494 154 Y N 2.361 122.718 120.300 0.095 0.000 2.457 154 Y HA 0.044 4.594 4.550 -0.000 0.000 0.341 154 Y C 0.197 176.130 175.900 0.055 0.000 1.240 154 Y CA 0.502 58.638 58.100 0.060 0.000 1.437 154 Y CB 0.691 39.173 38.460 0.036 0.000 1.328 154 Y HN 0.330 nan 8.280 nan 0.000 0.588 155 L N 2.694 123.492 121.223 -0.709 0.000 2.932 155 L HA 0.272 4.612 4.340 -0.000 0.000 0.168 155 L C -0.566 175.869 176.870 -0.724 0.000 1.125 155 L CA 0.148 54.717 54.840 -0.453 0.000 0.868 155 L CB 0.230 42.135 42.059 -0.257 0.000 1.496 155 L HN 0.690 nan 8.230 nan 0.000 0.519 156 K N -0.112 119.772 120.400 -0.858 0.000 2.555 156 K HA 0.477 4.797 4.320 -0.000 0.000 0.279 156 K C -1.379 174.949 176.600 -0.453 0.000 0.986 156 K CA -0.734 55.227 56.287 -0.544 0.000 0.880 156 K CB 2.272 34.624 32.500 -0.248 0.000 1.474 156 K HN -0.058 nan 8.250 nan 0.000 0.433 157 L N 2.370 123.499 121.223 -0.157 0.000 2.305 157 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 157 L C -0.204 176.585 176.870 -0.136 0.000 1.085 157 L CA -0.081 54.708 54.840 -0.085 0.000 0.813 157 L CB 0.724 42.799 42.059 0.026 0.000 1.157 157 L HN 0.893 nan 8.230 nan 0.000 0.436 158 L N 4.052 125.158 121.223 -0.195 0.000 2.388 158 L HA 0.506 4.845 4.340 -0.000 0.000 0.209 158 L C 0.888 177.681 176.870 -0.129 0.000 1.061 158 L CA 0.477 55.190 54.840 -0.211 0.000 0.834 158 L CB 0.123 41.927 42.059 -0.424 0.000 1.029 158 L HN 0.827 nan 8.230 nan 0.000 0.473 159 G N -0.981 107.744 108.800 -0.124 0.000 2.601 159 G HA2 0.550 4.509 3.960 -0.000 0.000 0.291 159 G HA3 0.550 4.509 3.960 -0.000 0.000 0.291 159 G C -1.750 173.124 174.900 -0.043 0.000 1.456 159 G CA 0.023 45.087 45.100 -0.059 0.000 0.804 159 G HN -0.153 nan 8.290 nan 0.000 0.499 160 K N -0.110 120.282 120.400 -0.014 0.000 2.716 160 K HA 0.823 5.143 4.320 -0.000 0.000 0.249 160 K C 0.312 176.913 176.600 0.001 0.000 1.004 160 K CA 0.034 56.316 56.287 -0.009 0.000 0.968 160 K CB 1.223 33.720 32.500 -0.004 0.000 1.214 160 K HN 1.794 nan 8.250 nan 0.000 0.476 161 G N 0.010 108.812 108.800 0.003 0.000 2.532 161 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 161 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 161 G C 1.344 176.246 174.900 0.002 0.000 1.349 161 G CA 0.592 45.697 45.100 0.008 0.000 1.038 161 G HN 0.793 nan 8.290 nan 0.000 0.518 162 T N -2.535 112.020 114.554 0.002 0.000 2.668 162 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 162 T C 1.849 176.546 174.700 -0.005 0.000 1.045 162 T CA 1.855 63.954 62.100 -0.002 0.000 1.152 162 T CB -0.900 67.966 68.868 -0.003 0.000 0.864 162 T HN 0.913 nan 8.240 nan 0.000 0.419 163 F N 2.473 122.420 119.950 -0.005 0.000 2.783 163 F HA 0.646 5.173 4.527 -0.000 0.000 0.338 163 F C 1.328 177.125 175.800 -0.005 0.000 1.178 163 F CA -0.557 57.439 58.000 -0.006 0.000 1.343 163 F CB -1.481 37.517 39.000 -0.004 0.000 1.496 163 F HN 0.881 nan 8.300 nan 0.000 0.583 164 G N 0.041 108.835 108.800 -0.010 0.000 2.316 164 G HA2 0.403 4.363 3.960 -0.000 0.000 0.349 164 G HA3 0.403 4.363 3.960 -0.000 0.000 0.349 164 G C -0.870 174.020 174.900 -0.016 0.000 1.274 164 G CA -0.336 44.755 45.100 -0.016 0.000 1.018 164 G HN 1.275 nan 8.290 nan 0.000 0.486 165 K N -1.652 118.732 120.400 -0.027 0.000 2.555 165 K HA 0.764 5.083 4.320 -0.000 0.000 0.279 165 K C -1.809 174.751 176.600 -0.068 0.000 0.986 165 K CA -0.852 55.412 56.287 -0.038 0.000 0.880 165 K CB 2.103 34.586 32.500 -0.028 0.000 1.474 165 K HN 1.068 nan 8.250 nan 0.000 0.433 166 V N 2.636 122.483 119.914 -0.112 0.000 2.531 166 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 166 V C -0.255 175.695 176.094 -0.241 0.000 1.034 166 V CA -0.776 61.398 62.300 -0.210 0.000 0.865 166 V CB 1.385 32.989 31.823 -0.365 0.000 0.995 166 V HN 0.767 nan 8.190 nan 0.000 0.424 167 I N 2.477 122.900 120.570 -0.245 0.000 2.689 167 I HA 0.674 4.844 4.170 -0.000 0.000 0.299 167 I C -1.064 174.837 176.117 -0.360 0.000 1.059 167 I CA -1.201 59.943 61.300 -0.259 0.000 1.055 167 I CB 2.143 40.082 38.000 -0.103 0.000 1.243 167 I HN 0.475 nan 8.210 nan 0.000 0.425 168 L N 6.730 127.678 121.223 -0.458 0.000 2.278 168 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 168 L C -0.090 176.590 176.870 -0.317 0.000 1.072 168 L CA 0.135 54.669 54.840 -0.508 0.000 0.819 168 L CB 0.948 42.607 42.059 -0.667 0.000 1.176 168 L HN 0.640 nan 8.230 nan 0.000 0.435 169 V N 3.193 123.032 119.914 -0.125 0.000 3.182 169 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 169 V C -0.632 175.594 176.094 0.221 0.000 1.221 169 V CA -1.107 61.229 62.300 0.059 0.000 1.060 169 V CB 1.920 33.795 31.823 0.086 0.000 1.164 169 V HN 0.864 nan 8.190 nan 0.000 0.466 170 R N 0.738 121.414 120.500 0.293 0.000 2.512 170 R HA 0.357 4.697 4.340 -0.000 0.000 0.291 170 R C -0.629 175.839 176.300 0.282 0.000 1.097 170 R CA -0.382 55.820 56.100 0.170 0.000 0.940 170 R CB 1.701 31.953 30.300 -0.080 0.000 1.198 170 R HN 1.064 nan 8.270 nan 0.000 0.429 171 E N 3.057 123.485 120.200 0.380 0.000 2.529 171 E HA -0.103 4.247 4.350 -0.000 0.000 0.259 171 E C 0.025 176.598 176.600 -0.045 0.000 0.966 171 E CA 0.470 56.941 56.400 0.119 0.000 0.937 171 E CB 0.977 30.885 29.700 0.345 0.000 0.923 171 E HN 0.514 nan 8.360 nan 0.000 0.468 172 K N 3.143 123.437 120.400 -0.177 0.000 2.116 172 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 172 K C 1.524 178.076 176.600 -0.080 0.000 1.052 172 K CA 1.216 57.437 56.287 -0.110 0.000 0.952 172 K CB 0.116 32.539 32.500 -0.127 0.000 0.729 172 K HN 0.579 nan 8.250 nan 0.000 0.446 173 A N -0.247 122.519 122.820 -0.091 0.000 2.238 173 A HA 0.053 4.373 4.320 -0.000 0.000 0.208 173 A C 1.802 179.381 177.584 -0.009 0.000 1.177 173 A CA 1.651 53.659 52.037 -0.048 0.000 0.804 173 A CB -0.506 18.461 19.000 -0.054 0.000 0.823 173 A HN 0.454 nan 8.150 nan 0.000 0.482 174 T N -3.919 110.639 114.554 0.006 0.000 2.966 174 T HA 0.424 4.774 4.350 -0.000 0.000 0.254 174 T C 1.723 176.419 174.700 -0.006 0.000 0.961 174 T CA 0.926 63.046 62.100 0.033 0.000 0.915 174 T CB -0.029 68.904 68.868 0.108 0.000 1.186 174 T HN 1.546 nan 8.240 nan 0.000 0.505 175 G N 0.653 109.428 108.800 -0.042 0.000 2.175 175 G HA2 0.160 4.119 3.960 -0.000 0.000 0.265 175 G HA3 0.160 4.119 3.960 -0.000 0.000 0.265 175 G C 0.508 175.270 174.900 -0.229 0.000 0.979 175 G CA 1.215 46.247 45.100 -0.114 0.000 0.663 175 G HN 1.260 nan 8.290 nan 0.000 0.533 176 R N -0.921 119.473 120.500 -0.176 0.000 2.500 176 R HA 0.720 5.060 4.340 -0.000 0.000 0.275 176 R C -0.055 175.965 176.300 -0.466 0.000 1.051 176 R CA -0.354 55.577 56.100 -0.281 0.000 1.088 176 R CB 0.277 30.455 30.300 -0.202 0.000 1.063 176 R HN 0.473 nan 8.270 nan 0.000 0.511 177 Y N 0.562 120.737 120.300 -0.208 0.000 2.299 177 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 177 Y C -0.351 175.312 175.900 -0.395 0.000 1.164 177 Y CA 0.129 58.126 58.100 -0.171 0.000 1.234 177 Y CB 1.279 39.768 38.460 0.050 0.000 1.219 177 Y HN 0.640 nan 8.280 nan 0.000 0.497 178 Y N -0.372 120.088 120.300 0.266 0.000 2.644 178 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 178 Y C -0.729 175.152 175.900 -0.033 0.000 1.119 178 Y CA -1.955 56.255 58.100 0.185 0.000 1.060 178 Y CB 1.602 40.180 38.460 0.197 0.000 1.294 178 Y HN 0.515 nan 8.280 nan 0.000 0.472 179 A N 2.144 125.081 122.820 0.196 0.000 2.310 179 A HA 0.645 4.964 4.320 -0.000 0.000 0.304 179 A C -1.038 176.523 177.584 -0.038 0.000 1.231 179 A CA -0.609 51.371 52.037 -0.096 0.000 0.799 179 A CB 0.491 19.467 19.000 -0.041 0.000 1.162 179 A HN 0.756 nan 8.150 nan 0.000 0.486 180 M N 3.154 122.665 119.600 -0.147 0.000 2.113 180 M HA 0.493 4.973 4.480 -0.000 0.000 0.352 180 M C 0.177 176.400 176.300 -0.129 0.000 1.170 180 M CA -0.296 54.913 55.300 -0.150 0.000 1.053 180 M CB 0.735 33.197 32.600 -0.230 0.000 1.601 180 M HN 0.678 nan 8.290 nan 0.000 0.459 181 K N 6.539 126.914 120.400 -0.042 0.000 2.234 181 K HA 0.611 4.930 4.320 -0.000 0.000 0.277 181 K C -1.068 175.482 176.600 -0.083 0.000 1.038 181 K CA -0.351 55.939 56.287 0.005 0.000 0.888 181 K CB 0.193 32.807 32.500 0.190 0.000 1.091 181 K HN 0.837 nan 8.250 nan 0.000 0.467 182 I N 3.593 124.103 120.570 -0.100 0.000 2.354 182 I HA 0.311 4.480 4.170 -0.000 0.000 0.286 182 I C -0.864 175.195 176.117 -0.096 0.000 1.007 182 I CA -1.200 60.010 61.300 -0.150 0.000 1.167 182 I CB 1.378 39.306 38.000 -0.120 0.000 1.320 182 I HN 0.353 nan 8.210 nan 0.000 0.458 183 L N 5.725 126.877 121.223 -0.118 0.000 2.296 183 L HA 0.413 4.752 4.340 -0.000 0.000 0.286 183 L C 0.356 177.183 176.870 -0.072 0.000 1.023 183 L CA -0.737 54.067 54.840 -0.060 0.000 0.812 183 L CB 1.091 43.147 42.059 -0.006 0.000 1.223 183 L HN 0.561 nan 8.230 nan 0.000 0.421 184 R N 2.437 122.908 120.500 -0.048 0.000 2.474 184 R HA 0.001 4.341 4.340 -0.000 0.000 0.339 184 R C 1.248 177.519 176.300 -0.049 0.000 1.033 184 R CA 0.418 56.490 56.100 -0.047 0.000 0.997 184 R CB -0.136 30.144 30.300 -0.032 0.000 0.963 184 R HN 0.485 nan 8.270 nan 0.000 0.438 185 K N 2.919 123.278 120.400 -0.067 0.000 2.015 185 K HA -0.310 4.010 4.320 -0.000 0.000 0.216 185 K C 1.973 178.542 176.600 -0.052 0.000 1.052 185 K CA 2.455 58.703 56.287 -0.066 0.000 0.937 185 K CB -0.010 32.435 32.500 -0.093 0.000 0.719 185 K HN 0.752 nan 8.250 nan 0.000 0.446 186 E N 1.005 121.172 120.200 -0.054 0.000 2.072 186 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 186 E C 2.265 178.847 176.600 -0.030 0.000 0.985 186 E CA 1.381 57.756 56.400 -0.041 0.000 0.801 186 E CB -1.487 28.190 29.700 -0.039 0.000 0.750 186 E HN 0.335 nan 8.360 nan 0.000 0.452 187 V N 0.977 120.875 119.914 -0.028 0.000 2.370 187 V HA 0.116 4.236 4.120 -0.000 0.000 0.252 187 V C 2.293 178.376 176.094 -0.019 0.000 1.068 187 V CA 3.097 65.384 62.300 -0.021 0.000 1.061 187 V CB -1.457 30.354 31.823 -0.020 0.000 0.656 187 V HN 0.817 nan 8.190 nan 0.000 0.455 204 L N -0.782 120.357 121.223 -0.139 0.000 2.756 204 L HA -0.340 3.999 4.340 -0.000 0.000 0.430 204 L C 2.358 179.196 176.870 -0.053 0.000 0.699 204 L CA 1.786 56.553 54.840 -0.122 0.000 3.148 204 L CB -1.207 40.696 42.059 -0.259 0.000 0.671 204 L HN 1.486 nan 8.230 nan 0.000 0.752 205 Q N 1.358 121.130 119.800 -0.047 0.000 1.827 205 Q HA -0.361 3.978 4.340 -0.000 0.000 0.349 205 Q C 1.348 177.362 176.000 0.023 0.000 1.056 205 Q CA 3.094 58.899 55.803 0.003 0.000 0.881 205 Q CB -1.364 27.383 28.738 0.015 0.000 0.987 205 Q HN 0.754 nan 8.270 nan 0.000 0.422 206 N N 0.379 119.096 118.700 0.029 0.000 2.336 206 N HA 0.059 4.799 4.740 -0.000 0.000 0.189 206 N C 0.338 175.894 175.510 0.076 0.000 1.113 206 N CA 0.783 53.860 53.050 0.046 0.000 0.858 206 N CB 0.060 38.571 38.487 0.040 0.000 0.970 206 N HN 0.510 nan 8.380 nan 0.000 0.471 207 T N 1.484 116.087 114.554 0.081 0.000 2.863 207 T HA 0.341 4.690 4.350 -0.000 0.000 0.299 207 T C -0.110 174.698 174.700 0.181 0.000 0.973 207 T CA -0.107 62.083 62.100 0.150 0.000 0.994 207 T CB -0.087 68.847 68.868 0.109 0.000 0.961 207 T HN 0.359 nan 8.240 nan 0.000 0.552 208 R N 2.534 123.156 120.500 0.204 0.000 2.393 208 R HA 0.530 4.869 4.340 -0.000 0.000 0.310 208 R C -0.440 175.880 176.300 0.032 0.000 0.968 208 R CA -0.681 55.477 56.100 0.098 0.000 0.867 208 R CB 0.788 31.102 30.300 0.023 0.000 1.124 208 R HN 0.549 nan 8.270 nan 0.000 0.450 209 H N 3.154 122.147 119.070 -0.128 0.000 3.086 209 H HA 0.180 4.735 4.556 -0.000 0.000 0.353 209 H C -2.230 172.921 175.328 -0.295 0.000 1.134 209 H CA -1.924 53.962 56.048 -0.271 0.000 1.248 209 H CB 2.439 32.094 29.762 -0.177 0.000 1.878 209 H HN 0.310 nan 8.280 nan 0.000 0.527 210 P HA -0.151 nan 4.420 nan 0.000 0.218 210 P C 0.600 177.642 177.300 -0.431 0.000 1.152 210 P CA 1.480 64.195 63.100 -0.642 0.000 0.857 210 P CB 0.018 31.053 31.700 -1.109 0.000 0.787 211 F N -2.260 117.831 119.950 0.235 0.000 2.641 211 F HA 0.253 4.780 4.527 -0.000 0.000 0.302 211 F C 0.936 176.757 175.800 0.035 0.000 1.098 211 F CA -0.382 57.690 58.000 0.120 0.000 1.318 211 F CB -0.562 38.498 39.000 0.100 0.000 1.035 211 F HN -0.183 nan 8.300 nan 0.000 0.551 212 L N 0.451 121.757 121.223 0.139 0.000 2.334 212 L HA 0.414 4.754 4.340 -0.000 0.000 0.276 212 L C 0.461 177.368 176.870 0.060 0.000 1.014 212 L CA -1.003 53.870 54.840 0.055 0.000 0.815 212 L CB 1.950 44.038 42.059 0.048 0.000 1.268 212 L HN 0.031 nan 8.230 nan 0.000 0.428 213 T N 0.197 114.779 114.554 0.047 0.000 2.834 213 T HA 0.519 4.869 4.350 -0.000 0.000 0.298 213 T C 0.219 174.969 174.700 0.083 0.000 0.966 213 T CA -0.717 61.426 62.100 0.072 0.000 1.141 213 T CB 1.193 70.101 68.868 0.066 0.000 0.905 213 T HN 0.645 nan 8.240 nan 0.000 0.535 214 A N 3.623 126.498 122.820 0.091 0.000 2.304 214 A HA 0.607 4.927 4.320 -0.000 0.000 0.271 214 A C 0.056 177.692 177.584 0.087 0.000 1.091 214 A CA -0.899 51.183 52.037 0.075 0.000 0.812 214 A CB 0.280 19.314 19.000 0.057 0.000 1.056 214 A HN 0.990 nan 8.150 nan 0.000 0.489 215 L N 1.155 122.411 121.223 0.056 0.000 2.260 215 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 215 L C 1.038 177.912 176.870 0.007 0.000 1.057 215 L CA -0.038 54.835 54.840 0.055 0.000 0.811 215 L CB 0.669 42.754 42.059 0.043 0.000 1.184 215 L HN 0.763 nan 8.230 nan 0.000 0.429 216 K N 4.133 124.503 120.400 -0.049 0.000 2.017 216 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 216 K C -0.403 175.988 176.600 -0.349 0.000 1.035 216 K CA 1.409 57.520 56.287 -0.293 0.000 0.947 216 K CB -0.050 32.120 32.500 -0.550 0.000 0.749 216 K HN 0.611 nan 8.250 nan 0.000 0.443 217 Y N -1.447 118.875 120.300 0.037 0.000 2.602 217 Y HA 0.598 5.148 4.550 -0.000 0.000 0.342 217 Y C -0.617 175.377 175.900 0.156 0.000 1.029 217 Y CA -1.356 56.822 58.100 0.129 0.000 1.080 217 Y CB 2.173 40.766 38.460 0.222 0.000 1.284 217 Y HN 0.042 nan 8.280 nan 0.000 0.485 218 A N 2.361 125.405 122.820 0.373 0.000 2.476 218 A HA 0.726 5.046 4.320 -0.000 0.000 0.280 218 A C -1.618 176.078 177.584 0.186 0.000 1.081 218 A CA -0.523 51.637 52.037 0.206 0.000 0.753 218 A CB -0.043 19.134 19.000 0.295 0.000 1.248 218 A HN 0.669 nan 8.150 nan 0.000 0.424 219 F N 0.420 120.338 119.950 -0.053 0.000 2.613 219 F HA 0.819 5.346 4.527 -0.000 0.000 0.314 219 F C -0.411 175.309 175.800 -0.133 0.000 1.075 219 F CA -0.974 56.990 58.000 -0.059 0.000 0.945 219 F CB 1.476 40.459 39.000 -0.029 0.000 1.310 219 F HN 0.641 nan 8.300 nan 0.000 0.467 220 Q N 0.726 120.588 119.800 0.103 0.000 2.348 220 Q HA 0.732 5.071 4.340 -0.000 0.000 0.271 220 Q C -0.862 175.219 176.000 0.135 0.000 1.067 220 Q CA -0.647 55.147 55.803 -0.016 0.000 0.839 220 Q CB 2.472 31.191 28.738 -0.031 0.000 1.354 220 Q HN 0.915 nan 8.270 nan 0.000 0.447 221 T N -1.800 112.797 114.554 0.073 0.000 3.123 221 T HA 0.103 4.453 4.350 -0.000 0.000 0.266 221 T C 0.915 175.675 174.700 0.099 0.000 1.170 221 T CA 0.679 62.854 62.100 0.124 0.000 0.978 221 T CB -0.343 68.594 68.868 0.115 0.000 2.402 221 T HN 0.868 nan 8.240 nan 0.000 0.525 222 H N 0.682 119.762 119.070 0.016 0.000 2.486 222 H HA 0.217 4.773 4.556 -0.000 0.000 0.287 222 H C 1.007 176.331 175.328 -0.006 0.000 1.010 222 H CA 1.584 57.635 56.048 0.005 0.000 1.324 222 H CB 0.118 29.882 29.762 0.004 0.000 1.446 222 H HN 0.688 nan 8.280 nan 0.000 0.537 223 D N -0.884 119.405 120.400 -0.184 0.000 2.602 223 D HA 0.107 4.747 4.640 -0.000 0.000 0.265 223 D C -0.236 175.993 176.300 -0.117 0.000 1.454 223 D CA -0.338 53.525 54.000 -0.228 0.000 0.795 223 D CB 0.451 41.124 40.800 -0.211 0.000 1.140 223 D HN 0.026 nan 8.370 nan 0.000 0.486 224 R N 0.037 120.480 120.500 -0.095 0.000 2.837 224 R HA 0.611 4.950 4.340 -0.000 0.000 0.271 224 R C -1.216 174.973 176.300 -0.185 0.000 0.993 224 R CA -0.921 55.107 56.100 -0.119 0.000 0.931 224 R CB 1.702 31.942 30.300 -0.100 0.000 1.206 224 R HN -0.017 nan 8.270 nan 0.000 0.474 225 L N 1.087 122.148 121.223 -0.269 0.000 2.343 225 L HA 0.431 4.770 4.340 -0.000 0.000 0.278 225 L C -0.892 175.555 176.870 -0.705 0.000 0.996 225 L CA -0.269 54.297 54.840 -0.457 0.000 0.831 225 L CB 1.490 43.326 42.059 -0.372 0.000 1.232 225 L HN 0.612 nan 8.230 nan 0.000 0.413 226 C N 3.586 122.315 119.300 -0.951 0.000 2.382 226 C HA 0.657 5.117 4.460 -0.000 0.000 0.327 226 C C -0.528 173.817 174.990 -1.074 0.000 1.250 226 C CA -0.820 57.591 59.018 -1.011 0.000 1.707 226 C CB 0.521 27.456 27.740 -1.341 0.000 2.272 226 C HN 0.502 nan 8.230 nan 0.000 0.506 227 F N 1.966 121.739 119.950 -0.295 0.000 2.513 227 F HA 0.356 4.883 4.527 -0.000 0.000 0.358 227 F C 0.011 175.744 175.800 -0.111 0.000 1.118 227 F CA -0.766 57.143 58.000 -0.152 0.000 1.037 227 F CB 0.967 39.928 39.000 -0.066 0.000 1.276 227 F HN 0.271 nan 8.300 nan 0.000 0.446 228 V N 4.977 124.927 119.914 0.059 0.000 2.387 228 V HA 0.295 4.414 4.120 -0.000 0.000 0.260 228 V C 0.241 176.371 176.094 0.061 0.000 1.054 228 V CA -0.026 62.273 62.300 -0.000 0.000 0.967 228 V CB 0.257 32.087 31.823 0.012 0.000 1.036 228 V HN 0.683 nan 8.190 nan 0.000 0.481 229 M N 2.944 122.648 119.600 0.174 0.000 2.598 229 M HA 0.544 5.024 4.480 -0.000 0.000 0.317 229 M C 0.381 176.970 176.300 0.481 0.000 1.179 229 M CA -0.274 55.189 55.300 0.272 0.000 0.936 229 M CB 1.807 34.587 32.600 0.300 0.000 1.713 229 M HN 0.707 nan 8.290 nan 0.000 0.460 230 E N 1.159 121.623 120.200 0.442 0.000 2.414 230 E HA 0.052 4.401 4.350 -0.000 0.000 0.263 230 E C -1.792 175.087 176.600 0.466 0.000 1.000 230 E CA 0.247 56.936 56.400 0.483 0.000 0.914 230 E CB 0.281 30.169 29.700 0.313 0.000 0.948 230 E HN 0.548 nan 8.360 nan 0.000 0.444 231 Y N 1.823 122.299 120.300 0.293 0.000 2.338 231 Y HA 0.539 5.089 4.550 -0.000 0.000 0.328 231 Y C 0.481 176.538 175.900 0.261 0.000 0.965 231 Y CA -0.904 57.370 58.100 0.289 0.000 1.208 231 Y CB 1.000 39.619 38.460 0.266 0.000 1.132 231 Y HN 0.834 nan 8.280 nan 0.000 0.469 232 A N 4.404 127.154 122.820 -0.118 0.000 2.547 232 A HA 0.025 4.345 4.320 -0.000 0.000 0.233 232 A C 0.569 178.071 177.584 -0.137 0.000 1.067 232 A CA 0.492 52.473 52.037 -0.094 0.000 0.763 232 A CB 0.166 19.113 19.000 -0.089 0.000 1.007 232 A HN 1.029 nan 8.150 nan 0.000 0.506 233 N N 0.328 119.024 118.700 -0.006 0.000 2.325 233 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 233 N C 1.090 176.557 175.510 -0.072 0.000 1.088 233 N CA 0.216 53.266 53.050 -0.000 0.000 0.879 233 N CB 0.166 38.684 38.487 0.051 0.000 0.983 233 N HN 0.804 nan 8.380 nan 0.000 0.471 234 G N -0.366 108.354 108.800 -0.135 0.000 2.553 234 G HA2 0.410 4.370 3.960 -0.000 0.000 0.278 234 G HA3 0.410 4.370 3.960 -0.000 0.000 0.278 234 G C 0.388 174.878 174.900 -0.682 0.000 1.349 234 G CA -0.399 44.501 45.100 -0.333 0.000 1.037 234 G HN 0.148 nan 8.290 nan 0.000 0.508 235 G N -1.105 107.153 108.800 -0.904 0.000 2.525 235 G HA2 0.479 4.439 3.960 -0.000 0.000 0.287 235 G HA3 0.479 4.439 3.960 -0.000 0.000 0.287 235 G C -0.153 174.544 174.900 -0.338 0.000 1.350 235 G CA -0.401 44.193 45.100 -0.842 0.000 1.039 235 G HN 0.621 nan 8.290 nan 0.000 0.513 236 E N 0.075 120.145 120.200 -0.216 0.000 2.283 236 E HA 0.112 4.462 4.350 -0.000 0.000 0.278 236 E C 0.853 177.453 176.600 0.000 0.000 1.027 236 E CA -0.978 55.413 56.400 -0.015 0.000 0.843 236 E CB 1.850 31.623 29.700 0.122 0.000 1.062 236 E HN 0.235 nan 8.360 nan 0.000 0.401 237 L N 2.190 123.454 121.223 0.069 0.000 2.351 237 L HA -0.144 4.195 4.340 -0.000 0.000 0.220 237 L C 1.594 178.534 176.870 0.116 0.000 1.127 237 L CA 1.373 56.276 54.840 0.104 0.000 0.786 237 L CB -0.675 41.379 42.059 -0.009 0.000 0.914 237 L HN 0.669 nan 8.230 nan 0.000 0.443 238 F N -1.238 118.715 119.950 0.005 0.000 2.187 238 F HA -0.150 4.376 4.527 -0.000 0.000 0.295 238 F C 2.129 177.919 175.800 -0.017 0.000 1.091 238 F CA 1.217 59.209 58.000 -0.013 0.000 1.308 238 F CB -0.543 38.466 39.000 0.015 0.000 1.030 238 F HN 0.177 nan 8.300 nan 0.000 0.487 239 F N 0.888 120.712 119.950 -0.211 0.000 2.095 239 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 239 F C 2.418 178.031 175.800 -0.312 0.000 1.104 239 F CA 2.439 60.258 58.000 -0.300 0.000 1.232 239 F CB -0.967 37.878 39.000 -0.258 0.000 0.987 239 F HN 0.088 nan 8.300 nan 0.000 0.475 240 H N -0.949 118.107 119.070 -0.023 0.000 2.457 240 H HA -0.112 4.444 4.556 -0.000 0.000 0.294 240 H C 1.907 177.140 175.328 -0.157 0.000 1.064 240 H CA 1.170 57.151 56.048 -0.113 0.000 1.330 240 H CB -0.119 29.620 29.762 -0.038 0.000 1.395 240 H HN 0.325 nan 8.280 nan 0.000 0.541 241 L N -0.103 120.987 121.223 -0.221 0.000 2.179 241 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 241 L C 2.131 178.675 176.870 -0.543 0.000 1.096 241 L CA 0.991 55.462 54.840 -0.616 0.000 0.779 241 L CB -0.361 41.278 42.059 -0.702 0.000 0.922 241 L HN 0.040 nan 8.230 nan 0.000 0.443 242 S N -0.202 115.117 115.700 -0.635 0.000 2.380 242 S HA -0.218 4.252 4.470 -0.000 0.000 0.217 242 S C 1.974 176.331 174.600 -0.406 0.000 1.036 242 S CA 1.624 59.475 58.200 -0.582 0.000 1.050 242 S CB -0.265 62.509 63.200 -0.710 0.000 1.016 242 S HN 0.420 nan 8.310 nan 0.000 0.419 243 R N 0.956 121.187 120.500 -0.448 0.000 2.168 243 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 243 R C 2.249 178.442 176.300 -0.178 0.000 1.123 243 R CA 1.809 57.727 56.100 -0.304 0.000 0.928 243 R CB -0.525 29.578 30.300 -0.328 0.000 0.873 243 R HN 0.460 nan 8.270 nan 0.000 0.434 244 E N -0.287 119.833 120.200 -0.132 0.000 2.268 244 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 244 E C 1.199 177.734 176.600 -0.107 0.000 0.995 244 E CA 0.799 57.171 56.400 -0.047 0.000 0.836 244 E CB 0.059 29.838 29.700 0.131 0.000 0.763 244 E HN 0.229 nan 8.360 nan 0.000 0.491 245 R N -1.351 119.026 120.500 -0.204 0.000 1.354 245 R HA -0.265 4.075 4.340 -0.000 0.000 0.055 245 R C -0.173 175.969 176.300 -0.264 0.000 0.949 245 R CA 1.920 57.894 56.100 -0.209 0.000 1.971 245 R CB -1.301 28.920 30.300 -0.132 0.000 0.284 245 R HN 0.129 nan 8.270 nan 0.000 0.723 246 V N -0.683 119.105 119.914 -0.209 0.000 2.932 246 V HA 0.657 4.776 4.120 -0.000 0.000 0.307 246 V C -0.592 175.486 176.094 -0.027 0.000 1.147 246 V CA -0.751 61.420 62.300 -0.215 0.000 0.951 246 V CB 1.427 33.167 31.823 -0.139 0.000 1.031 246 V HN 0.146 nan 8.190 nan 0.000 0.426 247 F N 2.103 122.021 119.950 -0.053 0.000 2.378 247 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 247 F C 1.319 177.100 175.800 -0.031 0.000 1.097 247 F CA -0.835 57.148 58.000 -0.028 0.000 1.079 247 F CB 1.699 40.717 39.000 0.030 0.000 1.240 247 F HN 0.660 nan 8.300 nan 0.000 0.519 248 T N -1.868 112.785 114.554 0.165 0.000 2.919 248 T HA 0.141 4.491 4.350 -0.000 0.000 0.302 248 T C 0.909 175.649 174.700 0.067 0.000 1.031 248 T CA -0.573 61.561 62.100 0.058 0.000 1.127 248 T CB 0.639 69.502 68.868 -0.008 0.000 0.952 248 T HN 0.632 nan 8.240 nan 0.000 0.540 249 E N 0.505 120.734 120.200 0.049 0.000 2.273 249 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 249 E C 1.766 178.394 176.600 0.045 0.000 1.002 249 E CA 1.220 57.675 56.400 0.091 0.000 0.828 249 E CB 0.025 29.780 29.700 0.091 0.000 0.747 249 E HN 0.825 nan 8.360 nan 0.000 0.491 250 E N 1.003 121.180 120.200 -0.038 0.000 2.076 250 E HA -0.142 4.207 4.350 -0.000 0.000 0.190 250 E C 1.949 178.494 176.600 -0.093 0.000 0.979 250 E CA 0.968 57.308 56.400 -0.100 0.000 0.807 250 E CB 0.021 29.649 29.700 -0.120 0.000 0.761 250 E HN 0.038 nan 8.360 nan 0.000 0.454 251 R N 0.068 120.498 120.500 -0.117 0.000 2.096 251 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 251 R C 1.990 178.192 176.300 -0.164 0.000 1.127 251 R CA 1.634 57.578 56.100 -0.260 0.000 0.968 251 R CB -0.497 29.611 30.300 -0.320 0.000 0.861 251 R HN 0.192 nan 8.270 nan 0.000 0.440 252 A N 0.627 123.513 122.820 0.110 0.000 1.930 252 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 252 A C 2.190 179.942 177.584 0.280 0.000 1.176 252 A CA 1.152 53.368 52.037 0.298 0.000 0.632 252 A CB -0.549 18.625 19.000 0.290 0.000 0.819 252 A HN 0.435 nan 8.150 nan 0.000 0.445 253 R N -1.475 119.157 120.500 0.219 0.000 2.091 253 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 253 R C 1.893 178.318 176.300 0.209 0.000 1.136 253 R CA 1.900 58.118 56.100 0.197 0.000 0.959 253 R CB -0.490 29.695 30.300 -0.191 0.000 0.856 253 R HN 0.450 nan 8.270 nan 0.000 0.437 254 F N 0.563 120.449 119.950 -0.107 0.000 2.046 254 F HA -0.244 4.282 4.527 -0.000 0.000 0.297 254 F C 1.597 177.331 175.800 -0.109 0.000 1.123 254 F CA 1.655 59.531 58.000 -0.208 0.000 1.199 254 F CB -0.583 38.139 39.000 -0.465 0.000 0.972 254 F HN -0.011 nan 8.300 nan 0.000 0.474 255 Y N 0.537 120.913 120.300 0.127 0.000 2.128 255 Y HA -0.072 4.477 4.550 -0.000 0.000 0.284 255 Y C 2.806 178.708 175.900 0.005 0.000 1.154 255 Y CA 1.090 59.196 58.100 0.010 0.000 1.149 255 Y CB -1.579 36.959 38.460 0.130 0.000 0.976 255 Y HN 0.142 nan 8.280 nan 0.000 0.505 256 G N -0.688 108.314 108.800 0.337 0.000 2.448 256 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 256 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 256 G C 1.873 176.983 174.900 0.350 0.000 1.127 256 G CA 0.995 46.319 45.100 0.374 0.000 0.766 256 G HN 0.494 nan 8.290 nan 0.000 0.552 257 A N 0.840 123.841 122.820 0.302 0.000 1.929 257 A HA 0.081 4.400 4.320 -0.000 0.000 0.216 257 A C 2.162 179.786 177.584 0.066 0.000 1.176 257 A CA 1.595 53.751 52.037 0.198 0.000 0.628 257 A CB -0.224 18.746 19.000 -0.050 0.000 0.816 257 A HN 0.432 nan 8.150 nan 0.000 0.444 258 E N -0.117 119.912 120.200 -0.285 0.000 2.072 258 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 258 E C 1.875 178.317 176.600 -0.264 0.000 0.985 258 E CA 1.143 57.152 56.400 -0.652 0.000 0.801 258 E CB -0.304 28.585 29.700 -1.351 0.000 0.750 258 E HN 0.684 nan 8.360 nan 0.000 0.452 259 I N 1.023 121.519 120.570 -0.123 0.000 2.226 259 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 259 I C 2.406 178.512 176.117 -0.017 0.000 1.100 259 I CA 0.785 62.054 61.300 -0.052 0.000 1.374 259 I CB -0.227 37.771 38.000 -0.004 0.000 1.057 259 I HN -0.039 nan 8.210 nan 0.000 0.413 260 V N -0.072 119.882 119.914 0.068 0.000 2.469 260 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 260 V C 2.592 178.674 176.094 -0.020 0.000 1.064 260 V CA 2.157 64.501 62.300 0.074 0.000 1.066 260 V CB -0.577 31.198 31.823 -0.079 0.000 0.667 260 V HN 0.455 nan 8.190 nan 0.000 0.461 261 S N -0.209 115.543 115.700 0.087 0.000 2.356 261 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 261 S C 2.146 176.760 174.600 0.023 0.000 1.032 261 S CA 1.622 59.934 58.200 0.186 0.000 1.005 261 S CB -0.286 63.223 63.200 0.514 0.000 0.867 261 S HN 0.621 nan 8.310 nan 0.000 0.449 262 A N 1.286 124.017 122.820 -0.150 0.000 1.898 262 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 262 A C 2.191 179.551 177.584 -0.373 0.000 1.181 262 A CA 1.169 52.857 52.037 -0.581 0.000 0.620 262 A CB -0.724 18.053 19.000 -0.372 0.000 0.819 262 A HN 0.568 nan 8.150 nan 0.000 0.442 263 L N -0.702 120.312 121.223 -0.348 0.000 2.141 263 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 263 L C 2.619 179.139 176.870 -0.584 0.000 1.094 263 L CA 1.695 56.178 54.840 -0.595 0.000 0.763 263 L CB -0.424 41.127 42.059 -0.847 0.000 0.908 263 L HN 0.651 nan 8.230 nan 0.000 0.437 264 E N -0.286 119.775 120.200 -0.232 0.000 2.072 264 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 264 E C 2.225 178.818 176.600 -0.011 0.000 0.985 264 E CA 1.079 57.431 56.400 -0.080 0.000 0.801 264 E CB -0.150 29.536 29.700 -0.024 0.000 0.750 264 E HN 0.380 nan 8.360 nan 0.000 0.452 265 Y N 1.309 121.544 120.300 -0.109 0.000 2.145 265 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 265 Y C 2.013 177.899 175.900 -0.024 0.000 1.145 265 Y CA 1.704 59.790 58.100 -0.024 0.000 1.148 265 Y CB -0.355 38.135 38.460 0.051 0.000 0.981 265 Y HN 0.046 nan 8.280 nan 0.000 0.507 266 L N -1.144 120.002 121.223 -0.129 0.000 2.046 266 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 266 L C 2.412 179.278 176.870 -0.007 0.000 1.077 266 L CA 1.809 56.587 54.840 -0.104 0.000 0.747 266 L CB -0.782 41.265 42.059 -0.019 0.000 0.896 266 L HN 0.345 nan 8.230 nan 0.000 0.432 267 H N -1.191 117.805 119.070 -0.123 0.000 2.457 267 H HA -0.103 4.453 4.556 -0.000 0.000 0.294 267 H C 2.345 177.624 175.328 -0.082 0.000 1.064 267 H CA 0.997 56.993 56.048 -0.086 0.000 1.330 267 H CB 0.163 29.899 29.762 -0.044 0.000 1.395 267 H HN 0.389 nan 8.280 nan 0.000 0.541 268 S N 0.537 116.241 115.700 0.006 0.000 2.607 268 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 268 S C 1.599 176.130 174.600 -0.116 0.000 0.969 268 S CA 0.260 58.433 58.200 -0.046 0.000 0.927 268 S CB 0.158 63.326 63.200 -0.053 0.000 0.772 268 S HN 0.245 nan 8.310 nan 0.000 0.533 269 R N 0.553 120.966 120.500 -0.145 0.000 2.565 269 R HA 0.274 4.614 4.340 -0.000 0.000 0.347 269 R C -0.440 175.811 176.300 -0.082 0.000 1.010 269 R CA 0.127 56.137 56.100 -0.149 0.000 1.126 269 R CB 0.225 30.378 30.300 -0.244 0.000 1.331 269 R HN 0.244 nan 8.270 nan 0.000 0.552 270 D N 0.067 120.435 120.400 -0.054 0.000 2.947 270 D HA -0.137 4.503 4.640 -0.000 0.000 0.224 270 D C -1.126 175.146 176.300 -0.047 0.000 1.132 270 D CA 0.789 54.761 54.000 -0.048 0.000 0.801 270 D CB -0.631 40.143 40.800 -0.043 0.000 1.097 270 D HN -0.012 nan 8.370 nan 0.000 0.431 271 V N 0.894 120.791 119.914 -0.028 0.000 2.495 271 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 271 V C 0.517 176.629 176.094 0.030 0.000 1.031 271 V CA -0.746 61.549 62.300 -0.008 0.000 0.871 271 V CB 2.379 34.207 31.823 0.008 0.000 0.988 271 V HN -0.065 nan 8.190 nan 0.000 0.432 272 V N 4.914 124.823 119.914 -0.009 0.000 2.347 272 V HA 0.222 4.342 4.120 -0.000 0.000 0.280 272 V C 0.509 176.638 176.094 0.058 0.000 1.021 272 V CA -0.266 62.035 62.300 0.001 0.000 0.847 272 V CB 1.130 32.925 31.823 -0.047 0.000 0.990 272 V HN 0.889 nan 8.190 nan 0.000 0.444 273 Y N 4.684 124.983 120.300 -0.001 0.000 2.181 273 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 273 Y C 2.107 177.999 175.900 -0.014 0.000 1.146 273 Y CA 2.109 60.195 58.100 -0.023 0.000 1.164 273 Y CB 0.040 38.475 38.460 -0.042 0.000 0.982 273 Y HN 0.714 nan 8.280 nan 0.000 0.515 274 R N -1.995 118.550 120.500 0.074 0.000 3.769 274 R HA -0.257 4.083 4.340 -0.000 0.000 0.443 274 R C 0.377 176.730 176.300 0.089 0.000 0.647 274 R CA 1.208 57.347 56.100 0.065 0.000 1.563 274 R CB -2.390 27.852 30.300 -0.098 0.000 2.174 274 R HN 0.527 nan 8.270 nan 0.000 0.403 275 D N 1.126 121.574 120.400 0.079 0.000 2.891 275 D HA 0.385 5.025 4.640 -0.000 0.000 0.312 275 D C -0.038 176.456 176.300 0.324 0.000 1.354 275 D CA -0.315 53.778 54.000 0.156 0.000 0.838 275 D CB 0.333 41.132 40.800 -0.002 0.000 1.117 275 D HN 0.069 nan 8.370 nan 0.000 0.473 276 I N 2.133 122.875 120.570 0.288 0.000 2.311 276 I HA 0.251 4.421 4.170 -0.000 0.000 0.297 276 I C 0.436 176.631 176.117 0.130 0.000 1.131 276 I CA -0.064 61.338 61.300 0.170 0.000 1.289 276 I CB -0.606 37.448 38.000 0.090 0.000 1.446 276 I HN 0.411 nan 8.210 nan 0.000 0.524 277 K N 4.505 124.971 120.400 0.110 0.000 2.508 277 K HA 0.464 4.784 4.320 -0.000 0.000 0.260 277 K C 0.413 177.044 176.600 0.053 0.000 0.949 277 K CA -0.911 55.423 56.287 0.079 0.000 0.834 277 K CB 1.958 34.515 32.500 0.095 0.000 1.365 277 K HN 0.108 nan 8.250 nan 0.000 0.437 278 L N 1.171 122.415 121.223 0.035 0.000 2.051 278 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 278 L C 1.815 178.722 176.870 0.061 0.000 1.076 278 L CA 1.822 56.693 54.840 0.051 0.000 0.758 278 L CB -0.211 41.893 42.059 0.075 0.000 0.890 278 L HN 0.851 nan 8.230 nan 0.000 0.433 279 E N -1.023 119.191 120.200 0.024 0.000 2.472 279 E HA -0.174 4.175 4.350 -0.000 0.000 0.200 279 E C 0.917 177.556 176.600 0.064 0.000 1.046 279 E CA 0.631 57.043 56.400 0.021 0.000 0.871 279 E CB -0.549 29.135 29.700 -0.026 0.000 0.806 279 E HN 0.497 nan 8.360 nan 0.000 0.533 280 N N 0.273 119.006 118.700 0.056 0.000 2.236 280 N HA 0.178 4.918 4.740 -0.000 0.000 0.196 280 N C -0.351 175.157 175.510 -0.004 0.000 1.114 280 N CA 0.064 53.138 53.050 0.040 0.000 0.859 280 N CB 0.625 39.163 38.487 0.086 0.000 0.982 280 N HN 0.157 nan 8.380 nan 0.000 0.493 281 L N 0.908 122.136 121.223 0.008 0.000 2.287 281 L HA 0.505 4.844 4.340 -0.000 0.000 0.287 281 L C 0.021 176.883 176.870 -0.014 0.000 1.022 281 L CA -0.144 54.683 54.840 -0.021 0.000 0.814 281 L CB 1.449 43.486 42.059 -0.036 0.000 1.217 281 L HN -0.201 nan 8.230 nan 0.000 0.420 282 M N 2.829 122.410 119.600 -0.030 0.000 2.821 282 M HA 0.556 5.035 4.480 -0.000 0.000 0.304 282 M C -1.262 175.036 176.300 -0.004 0.000 1.233 282 M CA -1.016 54.268 55.300 -0.028 0.000 0.851 282 M CB 2.615 35.170 32.600 -0.075 0.000 1.723 282 M HN 0.258 nan 8.290 nan 0.000 0.493 283 L N 1.297 122.528 121.223 0.013 0.000 2.342 283 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 283 L C -0.517 176.379 176.870 0.043 0.000 1.008 283 L CA -0.313 54.569 54.840 0.071 0.000 0.818 283 L CB 1.592 43.726 42.059 0.124 0.000 1.296 283 L HN 0.639 nan 8.230 nan 0.000 0.427 284 D N 1.847 122.310 120.400 0.105 0.000 2.478 284 D HA 0.348 4.988 4.640 -0.000 0.000 0.263 284 D C 0.926 177.280 176.300 0.089 0.000 1.153 284 D CA 0.102 54.160 54.000 0.097 0.000 1.038 284 D CB 0.553 41.447 40.800 0.155 0.000 1.120 284 D HN 0.383 nan 8.370 nan 0.000 0.564 285 K N 0.291 120.743 120.400 0.087 0.000 2.052 285 K HA -0.201 4.119 4.320 -0.000 0.000 0.215 285 K C 1.334 177.968 176.600 0.057 0.000 1.053 285 K CA 2.390 58.721 56.287 0.072 0.000 0.934 285 K CB -1.386 31.160 32.500 0.077 0.000 0.717 285 K HN 0.673 nan 8.250 nan 0.000 0.450 286 D N -1.423 119.034 120.400 0.095 0.000 2.349 286 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 286 D C 1.193 177.474 176.300 -0.032 0.000 1.029 286 D CA 0.992 55.028 54.000 0.061 0.000 0.879 286 D CB 0.198 41.101 40.800 0.171 0.000 0.906 286 D HN 0.739 nan 8.370 nan 0.000 0.528 287 G N 0.802 109.614 108.800 0.019 0.000 2.157 287 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.239 287 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.239 287 G C 0.054 174.999 174.900 0.075 0.000 0.982 287 G CA -0.226 44.880 45.100 0.010 0.000 0.650 287 G HN 0.432 nan 8.290 nan 0.000 0.527 288 H N -0.523 118.708 119.070 0.269 0.000 2.551 288 H HA 0.597 5.153 4.556 -0.000 0.000 0.358 288 H C 1.065 176.568 175.328 0.293 0.000 1.151 288 H CA -0.067 56.199 56.048 0.363 0.000 1.374 288 H CB 1.106 31.097 29.762 0.381 0.000 1.473 288 H HN 0.286 nan 8.280 nan 0.000 0.574 289 I N 1.630 122.409 120.570 0.348 0.000 2.779 289 I HA 0.062 4.232 4.170 -0.000 0.000 0.285 289 I C -0.211 176.044 176.117 0.231 0.000 1.134 289 I CA 0.186 61.596 61.300 0.184 0.000 1.398 289 I CB 0.362 38.391 38.000 0.048 0.000 1.404 289 I HN 0.493 nan 8.210 nan 0.000 0.587 290 K N 6.289 126.764 120.400 0.126 0.000 2.601 290 K HA 0.484 4.804 4.320 -0.000 0.000 0.249 290 K C -1.322 175.284 176.600 0.010 0.000 0.966 290 K CA -0.286 56.068 56.287 0.111 0.000 0.827 290 K CB 1.136 33.685 32.500 0.080 0.000 1.178 290 K HN 0.377 nan 8.250 nan 0.000 0.437 291 I N 4.321 124.884 120.570 -0.012 0.000 2.337 291 I HA 0.184 4.353 4.170 -0.000 0.000 0.291 291 I C 0.356 176.410 176.117 -0.106 0.000 1.046 291 I CA -0.365 60.873 61.300 -0.104 0.000 1.324 291 I CB 1.129 38.980 38.000 -0.249 0.000 1.409 291 I HN 0.635 nan 8.210 nan 0.000 0.494 292 T N 0.766 115.220 114.554 -0.166 0.000 2.929 292 T HA 0.242 4.591 4.350 -0.000 0.000 0.284 292 T C -0.029 174.541 174.700 -0.216 0.000 1.014 292 T CA -0.834 61.038 62.100 -0.380 0.000 1.051 292 T CB 2.173 70.496 68.868 -0.908 0.000 1.028 292 T HN 0.447 nan 8.240 nan 0.000 0.485 293 D N 1.509 121.780 120.400 -0.215 0.000 3.163 293 D HA 0.289 4.929 4.640 -0.000 0.000 0.284 293 D C -0.604 175.813 176.300 0.195 0.000 1.368 293 D CA -0.461 53.551 54.000 0.020 0.000 0.895 293 D CB -0.382 40.443 40.800 0.042 0.000 1.061 293 D HN 0.512 nan 8.370 nan 0.000 0.496 315 E N 1.247 121.492 120.200 0.075 0.000 2.299 315 E HA 0.145 4.495 4.350 -0.000 0.000 0.272 315 E C -0.950 175.764 176.600 0.191 0.000 1.043 315 E CA 0.073 56.556 56.400 0.138 0.000 0.895 315 E CB 0.301 30.052 29.700 0.084 0.000 1.011 315 E HN 0.311 nan 8.360 nan 0.000 0.432 316 Y N 5.069 125.450 120.300 0.134 0.000 2.793 316 Y HA 0.213 4.763 4.550 -0.000 0.000 0.374 316 Y C -0.520 175.587 175.900 0.344 0.000 1.135 316 Y CA -0.656 57.586 58.100 0.237 0.000 1.451 316 Y CB 0.064 38.658 38.460 0.223 0.000 1.541 316 Y HN 0.496 nan 8.280 nan 0.000 0.546 317 L N 1.306 122.662 121.223 0.223 0.000 2.499 317 L HA 0.186 4.526 4.340 -0.000 0.000 0.281 317 L C 0.856 177.607 176.870 -0.197 0.000 1.234 317 L CA 0.018 54.906 54.840 0.080 0.000 0.839 317 L CB 0.186 42.243 42.059 -0.003 0.000 1.104 317 L HN 0.458 nan 8.230 nan 0.000 0.500 318 A N 5.850 128.352 122.820 -0.530 0.000 2.386 318 A HA 0.413 4.733 4.320 -0.000 0.000 0.248 318 A C -1.464 175.629 177.584 -0.820 0.000 1.082 318 A CA -0.816 50.452 52.037 -1.281 0.000 0.789 318 A CB -0.427 18.013 19.000 -0.933 0.000 1.025 318 A HN 0.729 nan 8.150 nan 0.000 0.490 319 P HA -0.232 nan 4.420 nan 0.000 0.215 319 P C 1.072 178.142 177.300 -0.383 0.000 1.157 319 P CA 1.780 64.561 63.100 -0.533 0.000 0.868 319 P CB -0.055 31.373 31.700 -0.453 0.000 0.788 320 E N 0.104 120.093 120.200 -0.351 0.000 2.338 320 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 320 E C 1.806 178.227 176.600 -0.298 0.000 1.007 320 E CA 0.923 57.167 56.400 -0.261 0.000 0.849 320 E CB -1.078 28.497 29.700 -0.207 0.000 0.774 320 E HN 0.123 nan 8.360 nan 0.000 0.506 321 V N 1.236 120.916 119.914 -0.390 0.000 2.725 321 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 321 V C 2.355 178.292 176.094 -0.261 0.000 1.058 321 V CA 0.773 62.799 62.300 -0.455 0.000 1.080 321 V CB -0.253 31.221 31.823 -0.581 0.000 0.713 321 V HN 0.219 nan 8.190 nan 0.000 0.465 322 L N -0.525 120.560 121.223 -0.230 0.000 2.341 322 L HA -0.007 4.332 4.340 -0.000 0.000 0.214 322 L C 2.306 179.148 176.870 -0.047 0.000 1.115 322 L CA 1.207 55.982 54.840 -0.108 0.000 0.820 322 L CB -0.091 41.831 42.059 -0.230 0.000 0.944 322 L HN 0.397 nan 8.230 nan 0.000 0.452 323 E N -0.171 119.953 120.200 -0.126 0.000 2.094 323 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 323 E C 0.748 177.315 176.600 -0.054 0.000 0.950 323 E CA 0.400 56.756 56.400 -0.074 0.000 0.842 323 E CB 0.551 30.181 29.700 -0.116 0.000 0.816 323 E HN 0.293 nan 8.360 nan 0.000 0.465 324 D N 0.369 120.715 120.400 -0.089 0.000 2.395 324 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 324 D C -0.250 176.005 176.300 -0.075 0.000 1.110 324 D CA 0.006 53.965 54.000 -0.068 0.000 0.835 324 D CB 0.185 40.943 40.800 -0.069 0.000 0.965 324 D HN 0.250 nan 8.370 nan 0.000 0.505 325 N N 1.802 120.435 118.700 -0.112 0.000 2.721 325 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 325 N C -0.874 174.541 175.510 -0.158 0.000 1.072 325 N CA 0.235 53.214 53.050 -0.119 0.000 0.710 325 N CB -0.597 37.893 38.487 0.005 0.000 0.993 325 N HN 0.144 nan 8.380 nan 0.000 0.547 326 D N 0.314 120.568 120.400 -0.243 0.000 2.347 326 D HA 0.142 4.782 4.640 -0.000 0.000 0.235 326 D C -0.673 175.445 176.300 -0.304 0.000 1.149 326 D CA -0.098 53.793 54.000 -0.181 0.000 0.850 326 D CB 0.198 40.923 40.800 -0.124 0.000 1.061 326 D HN 0.171 nan 8.370 nan 0.000 0.487 327 Y N 2.859 123.129 120.300 -0.050 0.000 2.827 327 Y HA 0.395 4.944 4.550 -0.000 0.000 0.373 327 Y C 1.217 177.080 175.900 -0.062 0.000 1.198 327 Y CA -0.574 57.494 58.100 -0.053 0.000 1.589 327 Y CB 0.822 39.251 38.460 -0.052 0.000 1.682 327 Y HN 0.427 nan 8.280 nan 0.000 0.506 328 G N 0.424 109.229 108.800 0.009 0.000 2.580 328 G HA2 0.161 4.120 3.960 -0.000 0.000 0.278 328 G HA3 0.161 4.120 3.960 -0.000 0.000 0.278 328 G C 0.880 175.747 174.900 -0.055 0.000 1.212 328 G CA -0.809 44.279 45.100 -0.019 0.000 0.939 328 G HN 0.677 nan 8.290 nan 0.000 0.513 329 R N -0.676 119.735 120.500 -0.148 0.000 2.193 329 R HA 0.001 4.341 4.340 -0.000 0.000 0.229 329 R C 2.292 178.493 176.300 -0.164 0.000 1.110 329 R CA 1.421 57.301 56.100 -0.368 0.000 0.988 329 R CB -0.495 29.402 30.300 -0.672 0.000 0.871 329 R HN 0.373 nan 8.270 nan 0.000 0.458 330 A N 2.109 124.950 122.820 0.035 0.000 2.024 330 A HA -0.125 4.194 4.320 -0.000 0.000 0.220 330 A C 2.406 180.115 177.584 0.208 0.000 1.164 330 A CA 1.616 53.785 52.037 0.220 0.000 0.643 330 A CB -0.608 18.496 19.000 0.173 0.000 0.806 330 A HN 0.352 nan 8.150 nan 0.000 0.451 331 V N -2.485 117.488 119.914 0.099 0.000 2.759 331 V HA -0.148 3.971 4.120 -0.000 0.000 0.256 331 V C 1.502 177.720 176.094 0.205 0.000 1.080 331 V CA 2.252 64.639 62.300 0.146 0.000 1.101 331 V CB -0.629 31.233 31.823 0.065 0.000 0.698 331 V HN 0.389 nan 8.190 nan 0.000 0.477 332 D N 0.048 120.479 120.400 0.051 0.000 2.149 332 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 332 D C 1.825 178.108 176.300 -0.027 0.000 0.972 332 D CA 1.635 55.605 54.000 -0.051 0.000 0.835 332 D CB -0.250 40.415 40.800 -0.225 0.000 0.966 332 D HN 0.729 nan 8.370 nan 0.000 0.476 333 W N 0.643 122.073 121.300 0.217 0.000 2.388 333 W HA -0.084 4.576 4.660 -0.000 0.000 0.294 333 W C 2.379 178.988 176.519 0.151 0.000 1.212 333 W CA -0.306 57.130 57.345 0.151 0.000 1.271 333 W CB -0.356 29.191 29.460 0.145 0.000 1.126 333 W HN 0.071 nan 8.180 nan 0.000 0.535 334 W N 1.554 123.016 121.300 0.270 0.000 2.388 334 W HA -0.097 4.563 4.660 -0.000 0.000 0.294 334 W C 1.840 178.443 176.519 0.140 0.000 1.212 334 W CA 2.027 59.475 57.345 0.173 0.000 1.271 334 W CB -0.926 28.608 29.460 0.123 0.000 1.126 334 W HN -0.052 nan 8.180 nan 0.000 0.535 335 G N 1.721 110.665 108.800 0.240 0.000 2.408 335 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.217 335 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.217 335 G C 1.426 176.338 174.900 0.020 0.000 1.150 335 G CA 1.075 46.252 45.100 0.129 0.000 0.776 335 G HN 0.296 nan 8.290 nan 0.000 0.542 336 L N 1.520 122.793 121.223 0.085 0.000 2.012 336 L HA 0.123 4.462 4.340 -0.000 0.000 0.210 336 L C 2.783 179.667 176.870 0.024 0.000 1.073 336 L CA 2.527 57.430 54.840 0.106 0.000 0.748 336 L CB -0.981 41.239 42.059 0.269 0.000 0.891 336 L HN 0.151 nan 8.230 nan 0.000 0.431 337 G N -1.021 107.755 108.800 -0.040 0.000 2.440 337 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.218 337 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.218 337 G C 1.496 176.261 174.900 -0.224 0.000 1.154 337 G CA 1.122 46.135 45.100 -0.146 0.000 0.767 337 G HN 0.358 nan 8.290 nan 0.000 0.552 338 V N 0.363 120.049 119.914 -0.381 0.000 2.515 338 V HA -0.134 3.985 4.120 -0.000 0.000 0.250 338 V C 2.953 178.938 176.094 -0.182 0.000 1.058 338 V CA 1.270 63.343 62.300 -0.380 0.000 1.064 338 V CB -0.175 31.396 31.823 -0.419 0.000 0.675 338 V HN 0.247 nan 8.190 nan 0.000 0.461 339 V N -0.477 119.377 119.914 -0.099 0.000 2.379 339 V HA -0.219 3.900 4.120 -0.000 0.000 0.245 339 V C 2.456 178.552 176.094 0.004 0.000 1.044 339 V CA 1.726 64.009 62.300 -0.029 0.000 1.036 339 V CB -0.471 31.360 31.823 0.014 0.000 0.664 339 V HN 0.412 nan 8.190 nan 0.000 0.453 340 M N -1.288 118.315 119.600 0.005 0.000 2.296 340 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 340 M C 2.196 178.469 176.300 -0.046 0.000 1.064 340 M CA 1.750 57.044 55.300 -0.010 0.000 1.109 340 M CB -1.138 31.415 32.600 -0.079 0.000 1.396 340 M HN 0.493 nan 8.290 nan 0.000 0.430 341 Y N 1.339 121.547 120.300 -0.153 0.000 2.220 341 Y HA -0.196 4.353 4.550 -0.000 0.000 0.291 341 Y C 2.492 178.298 175.900 -0.157 0.000 1.129 341 Y CA 2.166 60.178 58.100 -0.146 0.000 1.161 341 Y CB -0.255 38.102 38.460 -0.173 0.000 0.997 341 Y HN 0.380 nan 8.280 nan 0.000 0.522 342 E N -0.317 119.938 120.200 0.092 0.000 2.107 342 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 342 E C 2.075 178.601 176.600 -0.124 0.000 0.982 342 E CA 1.469 57.861 56.400 -0.014 0.000 0.809 342 E CB -0.250 29.415 29.700 -0.058 0.000 0.756 342 E HN 0.507 nan 8.360 nan 0.000 0.459 343 M N -0.372 119.167 119.600 -0.102 0.000 2.229 343 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 343 M C 2.040 178.270 176.300 -0.116 0.000 1.063 343 M CA 1.367 56.584 55.300 -0.139 0.000 1.114 343 M CB 0.007 32.667 32.600 0.101 0.000 1.387 343 M HN 0.282 nan 8.290 nan 0.000 0.420 344 M N -2.070 117.462 119.600 -0.113 0.000 2.514 344 M HA -0.011 4.469 4.480 -0.000 0.000 0.258 344 M C 1.602 177.780 176.300 -0.204 0.000 1.159 344 M CA 0.391 55.616 55.300 -0.125 0.000 1.116 344 M CB 0.371 32.889 32.600 -0.137 0.000 1.333 344 M HN 0.306 nan 8.290 nan 0.000 0.487 345 C N -0.062 119.066 119.300 -0.286 0.000 2.735 345 C HA 0.356 4.816 4.460 -0.000 0.000 0.271 345 C C 1.788 176.638 174.990 -0.234 0.000 1.281 345 C CA 0.366 59.196 59.018 -0.314 0.000 1.719 345 C CB -0.478 26.939 27.740 -0.538 0.000 2.024 345 C HN 0.817 nan 8.230 nan 0.000 0.566 346 G N 1.878 110.547 108.800 -0.218 0.000 2.162 346 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 346 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 346 G C 0.040 174.814 174.900 -0.210 0.000 0.976 346 G CA 0.590 45.557 45.100 -0.221 0.000 0.655 346 G HN 0.776 nan 8.290 nan 0.000 0.533 347 R N -1.527 118.862 120.500 -0.184 0.000 2.687 347 R HA 0.619 4.959 4.340 -0.000 0.000 0.265 347 R C -0.422 175.848 176.300 -0.051 0.000 1.048 347 R CA -1.294 54.691 56.100 -0.191 0.000 0.884 347 R CB 0.674 30.642 30.300 -0.553 0.000 1.258 347 R HN 0.152 nan 8.270 nan 0.000 0.469 348 L N 1.762 122.948 121.223 -0.061 0.000 2.483 348 L HA 0.139 4.478 4.340 -0.000 0.000 0.275 348 L C -1.339 175.403 176.870 -0.213 0.000 1.220 348 L CA -1.575 53.133 54.840 -0.219 0.000 0.833 348 L CB 0.548 42.456 42.059 -0.252 0.000 1.102 348 L HN 0.518 nan 8.230 nan 0.000 0.490 349 P HA -0.165 nan 4.420 nan 0.000 0.218 349 P C -0.047 176.921 177.300 -0.555 0.000 1.146 349 P CA 1.515 64.032 63.100 -0.971 0.000 0.813 349 P CB 0.122 30.984 31.700 -1.396 0.000 0.778 350 F N -2.991 117.121 119.950 0.270 0.000 2.749 350 F HA 0.256 4.783 4.527 -0.000 0.000 0.380 350 F C 1.157 177.128 175.800 0.285 0.000 1.365 350 F CA -1.419 56.733 58.000 0.252 0.000 1.186 350 F CB -1.195 37.916 39.000 0.185 0.000 1.080 350 F HN -0.013 nan 8.300 nan 0.000 0.513 351 Y N -1.189 119.260 120.300 0.248 0.000 2.421 351 Y HA -0.020 4.530 4.550 -0.000 0.000 0.292 351 Y C 1.324 177.326 175.900 0.171 0.000 1.136 351 Y CA 1.103 59.327 58.100 0.206 0.000 1.255 351 Y CB -0.939 37.602 38.460 0.135 0.000 0.991 351 Y HN 0.175 nan 8.280 nan 0.000 0.552 352 N N 1.142 119.464 118.700 -0.630 0.000 2.378 352 N HA 0.296 5.035 4.740 -0.000 0.000 0.243 352 N C -0.385 175.013 175.510 -0.188 0.000 1.137 352 N CA -0.176 52.505 53.050 -0.614 0.000 0.862 352 N CB -0.210 37.855 38.487 -0.703 0.000 1.116 352 N HN 0.658 nan 8.380 nan 0.000 0.499 353 Q N -0.097 119.669 119.800 -0.057 0.000 2.605 353 Q HA 0.281 4.620 4.340 -0.000 0.000 0.228 353 Q C -1.109 174.895 176.000 0.007 0.000 0.805 353 Q CA -0.399 55.388 55.803 -0.027 0.000 0.894 353 Q CB 0.669 29.392 28.738 -0.024 0.000 1.469 353 Q HN 0.618 nan 8.270 nan 0.000 0.445 354 D N 1.400 121.773 120.400 -0.046 0.000 3.595 354 D HA -0.196 4.443 4.640 -0.000 0.000 0.171 354 D C 0.596 176.920 176.300 0.041 0.000 1.006 354 D CA 1.527 55.486 54.000 -0.069 0.000 0.660 354 D CB -0.172 40.588 40.800 -0.067 0.000 1.108 354 D HN 0.741 nan 8.370 nan 0.000 0.529 355 H N 1.296 120.382 119.070 0.027 0.000 2.426 355 H HA 0.045 4.601 4.556 -0.000 0.000 0.298 355 H C 2.903 178.237 175.328 0.010 0.000 1.107 355 H CA 1.929 57.996 56.048 0.032 0.000 1.298 355 H CB 0.091 29.879 29.762 0.043 0.000 1.377 355 H HN 0.810 nan 8.280 nan 0.000 0.519 356 E N 2.475 122.745 120.200 0.117 0.000 2.065 356 E HA -0.224 4.125 4.350 -0.000 0.000 0.201 356 E C 1.907 178.530 176.600 0.039 0.000 1.016 356 E CA 1.658 58.090 56.400 0.054 0.000 0.818 356 E CB -0.852 28.857 29.700 0.015 0.000 0.749 356 E HN 0.774 nan 8.360 nan 0.000 0.453 357 R N 0.112 120.624 120.500 0.019 0.000 2.547 357 R HA 0.397 4.737 4.340 -0.000 0.000 0.258 357 R C 1.639 177.914 176.300 -0.042 0.000 1.115 357 R CA 0.165 56.261 56.100 -0.008 0.000 1.152 357 R CB -0.253 30.019 30.300 -0.046 0.000 1.221 357 R HN 0.302 nan 8.270 nan 0.000 0.539 358 L N 0.452 121.675 121.223 -0.000 0.000 2.072 358 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 358 L C 1.944 178.774 176.870 -0.065 0.000 1.079 358 L CA 1.470 56.274 54.840 -0.060 0.000 0.752 358 L CB -0.559 41.476 42.059 -0.041 0.000 0.906 358 L HN 0.271 nan 8.230 nan 0.000 0.436 359 F N 0.622 120.499 119.950 -0.122 0.000 2.120 359 F HA -0.280 4.246 4.527 -0.000 0.000 0.300 359 F C 2.131 177.858 175.800 -0.121 0.000 1.095 359 F CA 2.103 60.035 58.000 -0.113 0.000 1.249 359 F CB -0.049 38.900 39.000 -0.086 0.000 0.995 359 F HN 0.190 nan 8.300 nan 0.000 0.480 360 E N 0.605 120.809 120.200 0.007 0.000 2.112 360 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 360 E C 2.270 178.732 176.600 -0.230 0.000 0.979 360 E CA 1.164 57.498 56.400 -0.111 0.000 0.814 360 E CB -0.452 29.250 29.700 0.003 0.000 0.762 360 E HN 0.432 nan 8.360 nan 0.000 0.460 361 L N 0.468 121.507 121.223 -0.305 0.000 1.955 361 L HA -0.186 4.153 4.340 -0.000 0.000 0.213 361 L C 2.399 179.078 176.870 -0.318 0.000 1.072 361 L CA 1.301 55.817 54.840 -0.541 0.000 0.755 361 L CB -0.547 40.853 42.059 -1.098 0.000 0.888 361 L HN 0.147 nan 8.230 nan 0.000 0.432 362 I N -0.180 120.299 120.570 -0.151 0.000 2.194 362 I HA -0.356 3.813 4.170 -0.000 0.000 0.246 362 I C 2.456 178.527 176.117 -0.077 0.000 1.093 362 I CA 1.583 62.934 61.300 0.086 0.000 1.355 362 I CB -0.227 37.757 38.000 -0.026 0.000 1.046 362 I HN 0.278 nan 8.210 nan 0.000 0.413 363 L N -0.876 120.191 121.223 -0.259 0.000 2.179 363 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 363 L C 1.890 178.665 176.870 -0.159 0.000 1.096 363 L CA 1.186 55.859 54.840 -0.279 0.000 0.779 363 L CB -0.061 41.716 42.059 -0.470 0.000 0.922 363 L HN 0.268 nan 8.230 nan 0.000 0.443 364 M N -1.902 117.617 119.600 -0.135 0.000 2.410 364 M HA 0.168 4.648 4.480 -0.000 0.000 0.376 364 M C -0.320 175.948 176.300 -0.054 0.000 1.051 364 M CA -0.051 55.201 55.300 -0.080 0.000 0.949 364 M CB 1.183 33.733 32.600 -0.084 0.000 1.577 364 M HN -0.151 nan 8.290 nan 0.000 0.560 365 E N 2.227 122.398 120.200 -0.048 0.000 2.145 365 E HA 0.467 4.816 4.350 -0.000 0.000 0.270 365 E C -0.184 176.512 176.600 0.160 0.000 0.906 365 E CA 0.152 56.545 56.400 -0.011 0.000 0.761 365 E CB 1.030 30.588 29.700 -0.237 0.000 1.116 365 E HN 0.261 nan 8.360 nan 0.000 0.408 366 E N 4.412 124.682 120.200 0.117 0.000 2.392 366 E HA 0.234 4.584 4.350 -0.000 0.000 0.264 366 E C -0.007 176.670 176.600 0.129 0.000 1.024 366 E CA -0.047 56.421 56.400 0.114 0.000 0.903 366 E CB 0.328 30.067 29.700 0.065 0.000 0.963 366 E HN 0.612 nan 8.360 nan 0.000 0.432 367 I N 2.266 122.846 120.570 0.017 0.000 2.365 367 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 367 I C 0.731 176.559 176.117 -0.482 0.000 1.004 367 I CA -0.328 60.847 61.300 -0.209 0.000 1.311 367 I CB 1.254 39.051 38.000 -0.337 0.000 1.401 367 I HN 0.565 nan 8.210 nan 0.000 0.491 368 R N 5.285 125.540 120.500 -0.408 0.000 2.598 368 R HA 0.657 4.997 4.340 -0.000 0.000 0.279 368 R C -1.433 174.552 176.300 -0.526 0.000 0.984 368 R CA -0.593 55.255 56.100 -0.420 0.000 0.999 368 R CB 1.432 31.678 30.300 -0.089 0.000 1.114 368 R HN 0.294 nan 8.270 nan 0.000 0.493 369 F N 0.706 120.713 119.950 0.095 0.000 2.546 369 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 369 F C -1.737 174.046 175.800 -0.029 0.000 1.076 369 F CA -2.860 55.141 58.000 0.001 0.000 0.928 369 F CB 0.564 39.538 39.000 -0.044 0.000 1.189 369 F HN 0.280 nan 8.300 nan 0.000 0.465 370 P HA 0.276 nan 4.420 nan 0.000 0.269 370 P C 0.826 178.153 177.300 0.044 0.000 1.217 370 P CA -0.098 63.023 63.100 0.036 0.000 0.783 370 P CB 0.550 32.228 31.700 -0.036 0.000 0.898 371 R N 0.761 121.278 120.500 0.029 0.000 2.073 371 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 371 R C 2.060 178.362 176.300 0.003 0.000 1.120 371 R CA 2.334 58.449 56.100 0.024 0.000 0.967 371 R CB -2.367 27.946 30.300 0.022 0.000 0.862 371 R HN 0.768 nan 8.270 nan 0.000 0.436 372 T N -0.455 114.093 114.554 -0.009 0.000 2.822 372 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 372 T C 1.081 175.763 174.700 -0.030 0.000 1.064 372 T CA 0.738 62.826 62.100 -0.020 0.000 1.131 372 T CB -0.649 68.204 68.868 -0.026 0.000 0.858 372 T HN 0.280 nan 8.240 nan 0.000 0.483 373 L N 3.604 124.801 121.223 -0.044 0.000 2.593 373 L HA 0.168 4.508 4.340 -0.000 0.000 0.287 373 L C 0.861 177.698 176.870 -0.054 0.000 1.243 373 L CA -0.041 54.758 54.840 -0.069 0.000 0.890 373 L CB 0.100 42.094 42.059 -0.108 0.000 1.134 373 L HN 0.555 nan 8.230 nan 0.000 0.502 374 S N 4.498 120.171 115.700 -0.044 0.000 2.589 374 S HA 0.292 4.761 4.470 -0.000 0.000 0.265 374 S C -1.786 172.793 174.600 -0.035 0.000 1.342 374 S CA -0.660 57.525 58.200 -0.025 0.000 1.005 374 S CB 0.379 63.579 63.200 0.001 0.000 0.909 374 S HN 0.630 nan 8.310 nan 0.000 0.555 375 P HA -0.070 nan 4.420 nan 0.000 0.218 375 P C 1.096 178.392 177.300 -0.007 0.000 1.149 375 P CA 1.295 64.383 63.100 -0.020 0.000 0.817 375 P CB -0.077 31.617 31.700 -0.009 0.000 0.785 376 E N -0.060 120.161 120.200 0.036 0.000 2.107 376 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 376 E C 2.065 178.743 176.600 0.130 0.000 0.982 376 E CA 1.039 57.516 56.400 0.128 0.000 0.809 376 E CB -0.997 28.793 29.700 0.150 0.000 0.756 376 E HN 0.093 nan 8.360 nan 0.000 0.459 377 A N 2.251 125.098 122.820 0.045 0.000 1.858 377 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 377 A C 2.088 179.432 177.584 -0.400 0.000 1.190 377 A CA 1.734 53.649 52.037 -0.204 0.000 0.617 377 A CB -0.413 18.502 19.000 -0.142 0.000 0.827 377 A HN 0.092 nan 8.150 nan 0.000 0.443 378 K N -0.380 119.791 120.400 -0.382 0.000 2.152 378 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 378 K C 2.342 178.628 176.600 -0.522 0.000 1.048 378 K CA 1.337 57.225 56.287 -0.666 0.000 0.933 378 K CB -0.213 32.020 32.500 -0.445 0.000 0.721 378 K HN 0.400 nan 8.250 nan 0.000 0.447 379 S N 0.854 116.420 115.700 -0.223 0.000 2.383 379 S HA -0.069 4.400 4.470 -0.000 0.000 0.227 379 S C 1.789 176.302 174.600 -0.146 0.000 1.026 379 S CA 0.670 58.841 58.200 -0.049 0.000 0.981 379 S CB -0.105 63.196 63.200 0.168 0.000 0.818 379 S HN 0.209 nan 8.310 nan 0.000 0.472 380 L N 1.690 122.686 121.223 -0.378 0.000 1.994 380 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 380 L C 2.034 178.651 176.870 -0.420 0.000 1.071 380 L CA 1.750 56.182 54.840 -0.679 0.000 0.745 380 L CB -0.581 40.960 42.059 -0.864 0.000 0.892 380 L HN 0.329 nan 8.230 nan 0.000 0.431 381 L N -0.656 120.317 121.223 -0.415 0.000 2.083 381 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 381 L C 2.683 179.523 176.870 -0.050 0.000 1.083 381 L CA 1.080 55.780 54.840 -0.233 0.000 0.752 381 L CB -1.030 40.867 42.059 -0.270 0.000 0.899 381 L HN 0.398 nan 8.230 nan 0.000 0.433 382 A N 0.415 123.162 122.820 -0.123 0.000 1.933 382 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 382 A C 2.379 180.019 177.584 0.093 0.000 1.175 382 A CA 1.834 53.944 52.037 0.122 0.000 0.628 382 A CB -1.072 17.973 19.000 0.075 0.000 0.814 382 A HN 0.445 nan 8.150 nan 0.000 0.444 383 G N -0.820 107.984 108.800 0.007 0.000 2.430 383 G HA2 0.036 3.996 3.960 -0.000 0.000 0.216 383 G HA3 0.036 3.996 3.960 -0.000 0.000 0.216 383 G C 1.457 176.376 174.900 0.033 0.000 1.146 383 G CA 0.686 45.800 45.100 0.023 0.000 0.793 383 G HN 0.410 nan 8.290 nan 0.000 0.537 384 L N -0.220 121.000 121.223 -0.006 0.000 2.313 384 L HA 0.262 4.602 4.340 -0.000 0.000 0.214 384 L C 1.752 178.678 176.870 0.094 0.000 1.119 384 L CA 0.337 55.202 54.840 0.043 0.000 0.809 384 L CB 0.031 42.082 42.059 -0.014 0.000 0.933 384 L HN 0.146 nan 8.230 nan 0.000 0.449 385 L N -0.390 120.878 121.223 0.074 0.000 2.872 385 L HA 0.155 4.495 4.340 -0.000 0.000 0.245 385 L C 0.321 177.395 176.870 0.341 0.000 1.211 385 L CA -0.107 54.783 54.840 0.083 0.000 1.013 385 L CB 0.014 42.019 42.059 -0.090 0.000 1.326 385 L HN 0.020 nan 8.230 nan 0.000 0.525 386 K N 0.892 121.468 120.400 0.293 0.000 2.339 386 K HA 0.080 4.399 4.320 -0.000 0.000 0.286 386 K C 0.673 177.428 176.600 0.258 0.000 1.050 386 K CA -0.139 56.293 56.287 0.241 0.000 0.956 386 K CB 1.500 34.098 32.500 0.162 0.000 0.990 386 K HN 0.070 nan 8.250 nan 0.000 0.475 387 K N 0.934 121.446 120.400 0.186 0.000 2.103 387 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 387 K C 0.544 177.150 176.600 0.010 0.000 1.048 387 K CA 1.253 57.581 56.287 0.068 0.000 0.930 387 K CB -0.003 32.514 32.500 0.027 0.000 0.716 387 K HN 0.485 nan 8.250 nan 0.000 0.444 388 D N 0.653 121.076 120.400 0.039 0.000 2.365 388 D HA 0.034 4.674 4.640 -0.000 0.000 0.237 388 D C -1.631 174.695 176.300 0.044 0.000 1.190 388 D CA -2.505 51.507 54.000 0.020 0.000 0.867 388 D CB 1.128 41.942 40.800 0.023 0.000 1.050 388 D HN -0.091 nan 8.370 nan 0.000 0.491 389 P HA -0.224 nan 4.420 nan 0.000 0.217 389 P C 0.737 178.079 177.300 0.069 0.000 1.148 389 P CA 1.187 64.322 63.100 0.059 0.000 0.834 389 P CB 0.432 32.144 31.700 0.021 0.000 0.783 390 K N -0.872 119.555 120.400 0.044 0.000 2.217 390 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 390 K C 2.464 179.092 176.600 0.047 0.000 1.051 390 K CA 0.964 57.277 56.287 0.043 0.000 0.952 390 K CB -0.299 32.218 32.500 0.027 0.000 0.736 390 K HN 0.090 nan 8.250 nan 0.000 0.453 391 Q N 0.355 120.187 119.800 0.052 0.000 2.123 391 Q HA 0.016 4.356 4.340 -0.000 0.000 0.196 391 Q C 0.521 176.561 176.000 0.066 0.000 0.958 391 Q CA 0.531 56.366 55.803 0.055 0.000 0.841 391 Q CB -0.174 28.599 28.738 0.058 0.000 0.915 391 Q HN 0.205 nan 8.270 nan 0.000 0.455 392 R N 0.948 121.503 120.500 0.092 0.000 2.598 392 R HA -0.082 4.257 4.340 -0.000 0.000 0.266 392 R C -0.045 176.288 176.300 0.054 0.000 0.977 392 R CA 0.068 56.234 56.100 0.111 0.000 1.097 392 R CB 0.116 30.526 30.300 0.183 0.000 0.911 392 R HN 0.175 nan 8.270 nan 0.000 0.419 393 L N 3.675 124.905 121.223 0.012 0.000 2.410 393 L HA 0.072 4.411 4.340 -0.000 0.000 0.273 393 L C 1.337 178.041 176.870 -0.277 0.000 1.152 393 L CA 1.503 56.282 54.840 -0.102 0.000 0.855 393 L CB 0.876 42.862 42.059 -0.122 0.000 1.129 393 L HN 1.115 nan 8.230 nan 0.000 0.463 394 G N 2.948 111.504 108.800 -0.407 0.000 2.241 394 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 394 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 394 G C 0.891 175.749 174.900 -0.071 0.000 0.998 394 G CA 0.251 44.897 45.100 -0.757 0.000 0.621 394 G HN 0.891 nan 8.290 nan 0.000 0.519 395 G N 0.919 109.749 108.800 0.049 0.000 2.744 395 G HA2 0.463 4.423 3.960 -0.000 0.000 0.211 395 G HA3 0.463 4.423 3.960 -0.000 0.000 0.211 395 G C 1.044 175.994 174.900 0.083 0.000 1.143 395 G CA 1.217 46.400 45.100 0.139 0.000 0.788 395 G HN 1.287 nan 8.290 nan 0.000 0.534 396 G N 0.280 109.105 108.800 0.041 0.000 2.616 396 G HA2 0.411 4.371 3.960 -0.000 0.000 0.268 396 G HA3 0.411 4.371 3.960 -0.000 0.000 0.268 396 G C -1.027 173.899 174.900 0.044 0.000 1.213 396 G CA -0.686 44.433 45.100 0.032 0.000 0.926 396 G HN -0.013 nan 8.290 nan 0.000 0.523 397 P HA -0.056 nan 4.420 nan 0.000 0.218 397 P C 1.785 179.109 177.300 0.040 0.000 1.149 397 P CA 1.487 64.609 63.100 0.036 0.000 0.817 397 P CB 0.163 31.878 31.700 0.024 0.000 0.785 398 S N -2.107 113.609 115.700 0.027 0.000 2.754 398 S HA 0.042 4.512 4.470 -0.000 0.000 0.223 398 S C 0.806 175.423 174.600 0.028 0.000 0.951 398 S CA 0.216 58.427 58.200 0.020 0.000 0.954 398 S CB -1.292 61.907 63.200 -0.001 0.000 0.780 398 S HN 0.036 nan 8.310 nan 0.000 0.509 399 D N 2.509 122.955 120.400 0.076 0.000 4.078 399 D HA -0.394 4.246 4.640 -0.000 0.000 0.196 399 D C 1.521 177.835 176.300 0.023 0.000 0.717 399 D CA 2.512 56.616 54.000 0.174 0.000 0.950 399 D CB -1.383 39.602 40.800 0.308 0.000 0.423 399 D HN 0.541 nan 8.370 nan 0.000 0.373 400 A N -0.746 122.131 122.820 0.095 0.000 2.125 400 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 400 A C 1.837 179.242 177.584 -0.299 0.000 1.156 400 A CA 2.002 53.944 52.037 -0.158 0.000 0.671 400 A CB -0.336 18.671 19.000 0.012 0.000 0.794 400 A HN 0.337 nan 8.150 nan 0.000 0.459 401 K N 0.445 120.736 120.400 -0.183 0.000 2.063 401 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 401 K C 1.666 178.175 176.600 -0.151 0.000 1.048 401 K CA 1.590 57.777 56.287 -0.166 0.000 0.928 401 K CB -0.481 31.968 32.500 -0.085 0.000 0.713 401 K HN 0.718 nan 8.250 nan 0.000 0.442 402 E N 0.500 120.607 120.200 -0.154 0.000 2.058 402 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 402 E C 2.096 178.628 176.600 -0.114 0.000 0.997 402 E CA 1.329 57.660 56.400 -0.115 0.000 0.801 402 E CB -0.064 29.554 29.700 -0.137 0.000 0.746 402 E HN 0.007 nan 8.360 nan 0.000 0.450 403 V N 1.155 120.888 119.914 -0.303 0.000 2.323 403 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 403 V C 2.345 178.367 176.094 -0.119 0.000 1.041 403 V CA 1.589 63.716 62.300 -0.287 0.000 1.025 403 V CB -0.427 30.973 31.823 -0.706 0.000 0.656 403 V HN 0.275 nan 8.190 nan 0.000 0.451 404 M N 0.530 119.939 119.600 -0.319 0.000 2.108 404 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 404 M C 1.715 178.152 176.300 0.228 0.000 1.066 404 M CA 1.845 56.983 55.300 -0.270 0.000 1.107 404 M CB -0.406 31.713 32.600 -0.801 0.000 1.356 404 M HN 0.546 nan 8.290 nan 0.000 0.406 405 E N -0.077 120.197 120.200 0.124 0.000 2.304 405 E HA 0.011 4.361 4.350 -0.000 0.000 0.212 405 E C -0.093 176.621 176.600 0.192 0.000 1.185 405 E CA -0.148 56.356 56.400 0.174 0.000 1.326 405 E CB -0.295 29.454 29.700 0.081 0.000 1.283 405 E HN 0.417 nan 8.360 nan 0.000 0.440 406 H N 0.528 119.738 119.070 0.235 0.000 2.472 406 H HA 0.297 4.852 4.556 -0.000 0.000 0.335 406 H C 1.406 176.868 175.328 0.224 0.000 1.136 406 H CA 0.646 56.824 56.048 0.216 0.000 1.264 406 H CB 1.525 31.457 29.762 0.283 0.000 1.486 406 H HN 0.249 nan 8.280 nan 0.000 0.517 407 R N 3.670 124.006 120.500 -0.274 0.000 2.139 407 R HA -0.200 4.139 4.340 -0.000 0.000 0.243 407 R C 1.983 178.348 176.300 0.108 0.000 1.145 407 R CA 1.883 57.942 56.100 -0.068 0.000 0.976 407 R CB -1.654 28.551 30.300 -0.159 0.000 0.866 407 R HN 0.715 nan 8.270 nan 0.000 0.449 408 F N -0.134 119.942 119.950 0.209 0.000 2.216 408 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 408 F C 0.843 176.528 175.800 -0.191 0.000 1.085 408 F CA 0.945 58.931 58.000 -0.022 0.000 1.326 408 F CB 0.055 38.974 39.000 -0.136 0.000 1.027 408 F HN 0.184 nan 8.300 nan 0.000 0.497 409 F N -0.166 119.880 119.950 0.161 0.000 2.916 409 F HA 0.196 4.723 4.527 -0.000 0.000 0.294 409 F C 1.144 176.938 175.800 -0.010 0.000 1.189 409 F CA -0.406 57.619 58.000 0.041 0.000 1.369 409 F CB 0.044 39.254 39.000 0.350 0.000 0.961 409 F HN -0.078 nan 8.300 nan 0.000 0.508 410 L N 0.347 121.595 121.223 0.041 0.000 2.109 410 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 410 L C 2.494 179.336 176.870 -0.046 0.000 1.086 410 L CA 1.715 56.564 54.840 0.015 0.000 0.760 410 L CB -0.428 41.615 42.059 -0.026 0.000 0.910 410 L HN 0.261 nan 8.230 nan 0.000 0.437 411 S N -1.580 114.053 115.700 -0.110 0.000 2.607 411 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 411 S C 0.655 175.154 174.600 -0.169 0.000 0.969 411 S CA -0.231 57.890 58.200 -0.131 0.000 0.927 411 S CB -0.657 62.451 63.200 -0.154 0.000 0.772 411 S HN 0.118 nan 8.310 nan 0.000 0.533 412 I N 2.601 123.036 120.570 -0.225 0.000 2.396 412 I HA 0.348 4.517 4.170 -0.000 0.000 0.292 412 I C 0.033 175.844 176.117 -0.509 0.000 0.999 412 I CA -0.713 60.319 61.300 -0.447 0.000 1.310 412 I CB 1.270 38.794 38.000 -0.793 0.000 1.404 412 I HN 0.067 nan 8.210 nan 0.000 0.496 413 N N 4.776 123.222 118.700 -0.424 0.000 2.678 413 N HA 0.192 4.932 4.740 -0.000 0.000 0.231 413 N C 0.217 175.575 175.510 -0.253 0.000 1.038 413 N CA -0.289 52.614 53.050 -0.244 0.000 0.932 413 N CB 0.382 38.798 38.487 -0.117 0.000 1.176 413 N HN 0.508 nan 8.380 nan 0.000 0.511 414 W N 0.983 122.293 121.300 0.017 0.000 2.342 414 W HA -0.176 4.484 4.660 -0.000 0.000 0.297 414 W C 2.135 178.668 176.519 0.025 0.000 1.213 414 W CA 0.444 57.798 57.345 0.014 0.000 1.251 414 W CB 0.106 29.567 29.460 0.003 0.000 1.136 414 W HN 0.619 nan 8.180 nan 0.000 0.526 415 Q N 0.709 120.633 119.800 0.206 0.000 2.369 415 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 415 Q C 1.887 177.933 176.000 0.076 0.000 0.963 415 Q CA 1.699 57.578 55.803 0.126 0.000 0.894 415 Q CB -0.282 28.509 28.738 0.089 0.000 0.965 415 Q HN 0.447 nan 8.270 nan 0.000 0.475 416 D N -0.060 120.372 120.400 0.053 0.000 2.162 416 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 416 D C 1.786 178.123 176.300 0.061 0.000 0.964 416 D CA 1.002 55.021 54.000 0.032 0.000 0.847 416 D CB -0.866 39.932 40.800 -0.003 0.000 0.988 416 D HN 0.200 nan 8.370 nan 0.000 0.480 417 V N -0.227 119.728 119.914 0.069 0.000 2.295 417 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 417 V C 2.526 178.786 176.094 0.276 0.000 1.049 417 V CA 2.411 64.793 62.300 0.138 0.000 1.024 417 V CB -0.182 31.674 31.823 0.055 0.000 0.648 417 V HN 0.365 nan 8.190 nan 0.000 0.447 418 V N 0.465 120.507 119.914 0.215 0.000 2.594 418 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 418 V C 2.572 178.597 176.094 -0.116 0.000 1.069 418 V CA 2.418 64.750 62.300 0.053 0.000 1.082 418 V CB -0.452 31.387 31.823 0.027 0.000 0.680 418 V HN 0.717 nan 8.190 nan 0.000 0.469 419 Q N -0.599 119.177 119.800 -0.039 0.000 2.424 419 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 419 Q C 0.687 176.643 176.000 -0.072 0.000 0.933 419 Q CA 0.132 55.890 55.803 -0.075 0.000 0.929 419 Q CB 0.188 28.907 28.738 -0.032 0.000 1.037 419 Q HN 0.632 nan 8.270 nan 0.000 0.511 420 K N 0.305 120.698 120.400 -0.011 0.000 3.200 420 K HA -0.175 4.145 4.320 -0.000 0.000 0.272 420 K C 0.465 177.122 176.600 0.094 0.000 1.150 420 K CA 0.413 56.693 56.287 -0.012 0.000 0.801 420 K CB -0.879 31.439 32.500 -0.303 0.000 1.269 420 K HN 0.175 nan 8.250 nan 0.000 0.500 421 K N 0.032 120.497 120.400 0.109 0.000 2.262 421 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 421 K C 0.644 177.324 176.600 0.133 0.000 1.049 421 K CA 0.353 56.696 56.287 0.093 0.000 0.979 421 K CB 0.092 32.621 32.500 0.048 0.000 0.773 421 K HN 0.022 nan 8.250 nan 0.000 0.474 422 L N 1.776 123.119 121.223 0.200 0.000 2.461 422 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 422 L C 0.242 177.242 176.870 0.216 0.000 1.197 422 L CA 0.220 55.194 54.840 0.223 0.000 0.836 422 L CB 0.132 42.408 42.059 0.361 0.000 1.105 422 L HN 0.091 nan 8.230 nan 0.000 0.477 423 L N 5.073 126.313 121.223 0.028 0.000 2.281 423 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 423 L C -2.127 174.514 176.870 -0.381 0.000 1.074 423 L CA -1.477 53.297 54.840 -0.109 0.000 0.817 423 L CB 1.199 43.184 42.059 -0.124 0.000 1.168 423 L HN 0.427 nan 8.230 nan 0.000 0.434 424 P HA 0.078 nan 4.420 nan 0.000 0.264 424 P C -2.045 174.801 177.300 -0.756 0.000 1.183 424 P CA -0.793 61.767 63.100 -0.901 0.000 0.763 424 P CB 0.056 31.416 31.700 -0.567 0.000 0.807 425 P HA 0.019 nan 4.420 nan 0.000 0.242 425 P C -0.335 176.795 177.300 -0.282 0.000 1.197 425 P CA 0.860 63.620 63.100 -0.565 0.000 0.765 425 P CB 0.052 31.364 31.700 -0.647 0.000 0.936 426 F N -0.454 119.237 119.950 -0.433 0.000 2.622 426 F HA 0.484 5.010 4.527 -0.000 0.000 0.318 426 F C -1.337 174.315 175.800 -0.247 0.000 1.135 426 F CA -1.168 56.653 58.000 -0.300 0.000 1.015 426 F CB 1.641 40.459 39.000 -0.304 0.000 1.275 426 F HN -0.503 nan 8.300 nan 0.000 0.457 427 K N 7.817 127.596 120.400 -1.036 0.000 2.281 427 K HA 0.397 4.716 4.320 -0.000 0.000 0.272 427 K C -2.140 173.891 176.600 -0.948 0.000 1.048 427 K CA -2.319 53.532 56.287 -0.726 0.000 0.898 427 K CB 1.796 34.034 32.500 -0.436 0.000 1.128 427 K HN 0.394 nan 8.250 nan 0.000 0.460 428 P HA -0.273 nan 4.420 nan 0.000 0.226 428 P C -0.235 177.145 177.300 0.133 0.000 1.154 428 P CA 2.588 65.696 63.100 0.014 0.000 0.918 428 P CB 0.160 31.905 31.700 0.075 0.000 0.790 429 Q N -4.837 114.960 119.800 -0.006 0.000 2.334 429 Q HA 0.197 4.537 4.340 -0.000 0.000 0.279 429 Q C -0.495 175.546 176.000 0.067 0.000 1.265 429 Q CA 0.413 56.225 55.803 0.014 0.000 0.685 429 Q CB -2.592 26.165 28.738 0.032 0.000 1.101 429 Q HN 0.533 nan 8.270 nan 0.000 0.390 430 V N -0.463 119.488 119.914 0.061 0.000 2.735 430 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 430 V C 1.183 177.285 176.094 0.014 0.000 1.061 430 V CA 0.342 62.669 62.300 0.045 0.000 0.913 430 V CB 2.115 33.998 31.823 0.101 0.000 1.005 430 V HN 0.673 nan 8.190 nan 0.000 0.428 431 T N 2.190 116.745 114.554 0.002 0.000 2.812 431 T HA 0.168 4.518 4.350 -0.000 0.000 0.264 431 T C 0.949 175.661 174.700 0.021 0.000 1.042 431 T CA 1.897 64.000 62.100 0.005 0.000 1.140 431 T CB -0.074 68.794 68.868 0.002 0.000 0.870 431 T HN 1.446 nan 8.240 nan 0.000 0.445 432 S N 0.711 116.432 115.700 0.035 0.000 2.790 432 S HA 0.304 4.773 4.470 -0.000 0.000 0.292 432 S C -1.348 173.298 174.600 0.077 0.000 1.197 432 S CA -1.096 57.135 58.200 0.052 0.000 0.851 432 S CB 1.184 64.416 63.200 0.052 0.000 1.217 432 S HN 0.355 nan 8.310 nan 0.000 0.526 433 E N 0.377 120.635 120.200 0.096 0.000 2.341 433 E HA 0.536 4.886 4.350 -0.000 0.000 0.279 433 E C -0.360 176.363 176.600 0.205 0.000 1.395 433 E CA -0.442 56.043 56.400 0.142 0.000 1.648 433 E CB 0.459 30.232 29.700 0.123 0.000 1.524 433 E HN 0.398 nan 8.360 nan 0.000 0.462 434 V N 0.511 120.568 119.914 0.238 0.000 4.217 434 V HA -0.100 4.019 4.120 -0.000 0.000 0.321 434 V C -0.281 176.007 176.094 0.323 0.000 1.783 434 V CA -0.103 62.416 62.300 0.365 0.000 1.458 434 V CB 0.646 32.575 31.823 0.176 0.000 1.027 434 V HN 0.364 nan 8.190 nan 0.000 0.368 435 D N 1.174 121.652 120.400 0.129 0.000 2.542 435 D HA 0.027 4.667 4.640 -0.000 0.000 0.242 435 D C 1.406 177.619 176.300 -0.145 0.000 1.207 435 D CA 0.691 54.700 54.000 0.014 0.000 1.172 435 D CB 0.637 41.425 40.800 -0.020 0.000 1.126 435 D HN 0.152 nan 8.370 nan 0.000 0.500 436 T N 1.914 116.429 114.554 -0.065 0.000 3.070 436 T HA -0.237 4.113 4.350 -0.000 0.000 0.270 436 T C 1.685 176.069 174.700 -0.528 0.000 1.175 436 T CA 0.779 62.682 62.100 -0.329 0.000 1.073 436 T CB -0.272 68.667 68.868 0.119 0.000 0.840 436 T HN 0.443 nan 8.240 nan 0.000 0.576 437 R N -0.116 120.139 120.500 -0.408 0.000 2.292 437 R HA -0.207 4.132 4.340 -0.000 0.000 0.216 437 R C 1.515 177.568 176.300 -0.412 0.000 1.071 437 R CA 2.317 58.196 56.100 -0.368 0.000 0.838 437 R CB -0.831 29.239 30.300 -0.384 0.000 0.800 437 R HN 0.374 nan 8.270 nan 0.000 0.434 438 Y N 0.137 120.189 120.300 -0.414 0.000 2.554 438 Y HA -0.240 4.309 4.550 -0.000 0.000 0.273 438 Y C 1.878 177.684 175.900 -0.155 0.000 1.184 438 Y CA 1.234 59.139 58.100 -0.325 0.000 1.457 438 Y CB -0.354 37.934 38.460 -0.287 0.000 0.961 438 Y HN 0.227 nan 8.280 nan 0.000 0.596 439 F N -0.331 119.640 119.950 0.036 0.000 2.502 439 F HA 0.209 4.735 4.527 -0.000 0.000 0.298 439 F C 1.515 177.306 175.800 -0.015 0.000 1.111 439 F CA 0.557 58.565 58.000 0.013 0.000 1.445 439 F CB -1.186 37.757 39.000 -0.096 0.000 1.081 439 F HN 0.160 nan 8.300 nan 0.000 0.558 440 D N 0.000 120.451 120.400 0.086 0.000 6.856 440 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 440 D CA 0.000 54.016 54.000 0.027 0.000 0.868 440 D CB 0.000 40.833 40.800 0.054 0.000 0.688 440 D HN 0.000 nan 8.370 nan 0.000 0.683