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 1y0s_1_B DATA FIRST_RESID 209 DATA SEQUENCE ADLKAFSKHI YNAYLKNFNM TKKKARSILT GXXXXXAPFV IHDIETLWQA DATA SEQUENCE EKGLVWXXXX XGLPPYKEIS VHVFYRCQCT TVETVRELTE FAKSIPSFSS DATA SEQUENCE LFLNDQVTLL KYGVHEAIFA MLASIVNKDG LLVANGSGFV TREFLRSLRK DATA SEQUENCE PFSDIIEPKF EFAVKFNALE LDDSDLALFI AAIILCGDRP GLMNVPRVEA DATA SEQUENCE IQDTILRALE FHLQANHPDA QYLFPKLLQK MADLRQLVTE HAQMMQRIKK DATA SEQUENCE TETETSLHPL LQEIYKDM 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 209 A HA 0.000 nan 4.320 nan 0.000 0.244 209 A C 0.000 177.610 177.584 0.043 0.000 1.274 209 A CA 0.000 52.075 52.037 0.063 0.000 0.836 209 A CB 0.000 19.074 19.000 0.124 0.000 0.831 210 D N 0.816 121.250 120.400 0.055 0.000 2.304 210 D HA 0.488 5.370 4.640 0.403 0.000 0.247 210 D C 1.507 177.854 176.300 0.078 0.000 1.089 210 D CA -0.313 53.711 54.000 0.041 0.000 0.910 210 D CB 0.696 41.531 40.800 0.059 0.000 1.199 210 D HN 0.415 nan 8.370 nan 0.000 0.426 211 L N 2.327 123.566 121.223 0.026 0.000 2.089 211 L HA -0.283 4.300 4.340 0.403 0.000 0.213 211 L C 2.749 179.738 176.870 0.199 0.000 1.079 211 L CA 1.970 56.859 54.840 0.082 0.000 0.758 211 L CB -1.186 40.852 42.059 -0.035 0.000 0.891 211 L HN 0.562 nan 8.230 nan 0.000 0.433 212 K N 0.574 121.078 120.400 0.172 0.000 2.032 212 K HA -0.252 4.310 4.320 0.403 0.000 0.218 212 K C 2.259 178.965 176.600 0.176 0.000 1.054 212 K CA 2.215 58.607 56.287 0.175 0.000 0.941 212 K CB -1.520 31.064 32.500 0.140 0.000 0.720 212 K HN 0.466 nan 8.250 nan 0.000 0.449 213 A N -0.236 122.683 122.820 0.164 0.000 1.858 213 A HA 0.071 4.634 4.320 0.403 0.000 0.216 213 A C 2.230 179.938 177.584 0.206 0.000 1.190 213 A CA 1.829 53.960 52.037 0.157 0.000 0.617 213 A CB -0.635 18.443 19.000 0.130 0.000 0.827 213 A HN 0.723 nan 8.150 nan 0.000 0.443 214 F N 1.493 121.498 119.950 0.091 0.000 2.115 214 F HA -0.261 4.508 4.527 0.404 0.000 0.300 214 F C 2.553 178.412 175.800 0.098 0.000 1.092 214 F CA 2.147 60.202 58.000 0.092 0.000 1.245 214 F CB -0.201 38.828 39.000 0.049 0.000 0.995 214 F HN 0.217 nan 8.300 nan 0.000 0.481 215 S N 0.030 115.876 115.700 0.244 0.000 2.345 215 S HA -0.164 4.548 4.470 0.403 0.000 0.219 215 S C 2.323 176.975 174.600 0.086 0.000 1.031 215 S CA 1.610 59.878 58.200 0.113 0.000 0.984 215 S CB -0.826 62.433 63.200 0.099 0.000 0.874 215 S HN 0.517 nan 8.310 nan 0.000 0.451 216 K N 1.473 121.956 120.400 0.139 0.000 2.059 216 K HA -0.256 4.306 4.320 0.403 0.000 0.212 216 K C 1.773 178.496 176.600 0.206 0.000 1.050 216 K CA 2.365 58.765 56.287 0.189 0.000 0.927 216 K CB -1.853 30.741 32.500 0.156 0.000 0.714 216 K HN 0.771 nan 8.250 nan 0.000 0.447 217 H N -0.473 118.601 119.070 0.006 0.000 2.265 217 H HA -0.036 4.762 4.556 0.404 0.000 0.295 217 H C 2.279 177.577 175.328 -0.051 0.000 1.084 217 H CA 1.627 57.644 56.048 -0.051 0.000 1.261 217 H CB -0.035 29.650 29.762 -0.130 0.000 1.360 217 H HN 0.395 nan 8.280 nan 0.000 0.487 218 I N 0.276 120.786 120.570 -0.100 0.000 2.335 218 I HA -0.309 4.103 4.170 0.403 0.000 0.251 218 I C 2.207 178.479 176.117 0.259 0.000 1.129 218 I CA 1.062 62.300 61.300 -0.104 0.000 1.402 218 I CB -0.302 37.591 38.000 -0.178 0.000 1.069 218 I HN 0.420 nan 8.210 nan 0.000 0.424 219 Y N 2.139 122.497 120.300 0.096 0.000 2.314 219 Y HA -0.147 4.645 4.550 0.403 0.000 0.293 219 Y C 2.273 178.301 175.900 0.213 0.000 1.129 219 Y CA 1.206 59.381 58.100 0.125 0.000 1.201 219 Y CB -0.422 38.052 38.460 0.023 0.000 0.999 219 Y HN 0.214 nan 8.280 nan 0.000 0.541 220 N N 0.396 119.132 118.700 0.060 0.000 2.216 220 N HA -0.100 4.882 4.740 0.403 0.000 0.183 220 N C 2.036 177.587 175.510 0.069 0.000 1.017 220 N CA 1.282 54.322 53.050 -0.017 0.000 0.861 220 N CB -0.637 37.883 38.487 0.054 0.000 0.986 220 N HN 0.438 nan 8.380 nan 0.000 0.428 221 A N 0.577 123.503 122.820 0.176 0.000 1.902 221 A HA -0.187 4.375 4.320 0.403 0.000 0.217 221 A C 2.133 179.916 177.584 0.330 0.000 1.181 221 A CA 1.034 53.187 52.037 0.194 0.000 0.623 221 A CB -0.952 18.085 19.000 0.062 0.000 0.818 221 A HN 0.395 nan 8.150 nan 0.000 0.443 222 Y N 0.396 120.884 120.300 0.314 0.000 2.181 222 Y HA -0.130 4.663 4.550 0.405 0.000 0.288 222 Y C 1.939 177.882 175.900 0.072 0.000 1.146 222 Y CA 1.888 60.096 58.100 0.181 0.000 1.164 222 Y CB -0.185 38.421 38.460 0.244 0.000 0.982 222 Y HN 0.213 nan 8.280 nan 0.000 0.515 223 L N 0.576 121.882 121.223 0.138 0.000 2.109 223 L HA -0.175 4.407 4.340 0.403 0.000 0.207 223 L C 2.249 179.078 176.870 -0.068 0.000 1.086 223 L CA 1.802 56.640 54.840 -0.004 0.000 0.760 223 L CB -0.512 41.467 42.059 -0.134 0.000 0.910 223 L HN 0.249 nan 8.230 nan 0.000 0.437 224 K N -1.425 118.930 120.400 -0.074 0.000 2.487 224 K HA 0.022 4.584 4.320 0.403 0.000 0.192 224 K C 1.070 177.571 176.600 -0.166 0.000 1.027 224 K CA 0.593 56.825 56.287 -0.092 0.000 1.054 224 K CB 0.091 32.557 32.500 -0.058 0.000 0.824 224 K HN 0.222 nan 8.250 nan 0.000 0.510 225 N N -0.137 118.379 118.700 -0.308 0.000 2.257 225 N HA 0.120 5.102 4.740 0.403 0.000 0.200 225 N C -1.005 174.056 175.510 -0.749 0.000 1.163 225 N CA 0.123 52.845 53.050 -0.546 0.000 0.891 225 N CB 0.586 38.654 38.487 -0.698 0.000 1.067 225 N HN 0.049 nan 8.380 nan 0.000 0.497 226 F N 1.122 120.915 119.950 -0.262 0.000 2.403 226 F HA 0.333 5.101 4.527 0.402 0.000 0.355 226 F C 1.548 177.226 175.800 -0.203 0.000 1.119 226 F CA -0.923 56.897 58.000 -0.299 0.000 1.007 226 F CB 0.055 38.727 39.000 -0.546 0.000 1.194 226 F HN -0.071 nan 8.300 nan 0.000 0.443 227 N N 2.663 121.381 118.700 0.030 0.000 2.018 227 N HA -0.193 4.789 4.740 0.403 0.000 0.196 227 N C 0.884 176.408 175.510 0.023 0.000 1.043 227 N CA 1.636 54.693 53.050 0.012 0.000 0.856 227 N CB -0.206 38.288 38.487 0.012 0.000 1.042 227 N HN 0.497 nan 8.380 nan 0.000 0.423 228 M N 1.815 121.431 119.600 0.027 0.000 2.157 228 M HA 0.380 5.102 4.480 0.403 0.000 0.354 228 M C 0.094 176.403 176.300 0.014 0.000 1.170 228 M CA -0.461 54.854 55.300 0.025 0.000 1.060 228 M CB 1.529 34.144 32.600 0.025 0.000 1.615 228 M HN 0.532 nan 8.290 nan 0.000 0.460 229 T N 0.963 115.549 114.554 0.053 0.000 2.949 229 T HA 0.442 5.034 4.350 0.403 0.000 0.287 229 T C 0.750 175.522 174.700 0.119 0.000 1.034 229 T CA -0.899 61.264 62.100 0.106 0.000 1.018 229 T CB 1.354 70.333 68.868 0.184 0.000 1.135 229 T HN 0.809 nan 8.240 nan 0.000 0.532 230 K N 0.288 120.786 120.400 0.163 0.000 2.147 230 K HA -0.099 4.463 4.320 0.403 0.000 0.205 230 K C 2.149 178.817 176.600 0.113 0.000 1.049 230 K CA 1.083 57.449 56.287 0.131 0.000 0.936 230 K CB -0.115 32.469 32.500 0.139 0.000 0.722 230 K HN 0.658 nan 8.250 nan 0.000 0.446 231 K N 1.190 121.668 120.400 0.130 0.000 1.965 231 K HA -0.210 4.352 4.320 0.403 0.000 0.218 231 K C 1.817 178.467 176.600 0.083 0.000 1.048 231 K CA 2.016 58.366 56.287 0.106 0.000 0.960 231 K CB -0.049 32.526 32.500 0.125 0.000 0.732 231 K HN 0.031 nan 8.250 nan 0.000 0.444 232 K N 0.103 120.552 120.400 0.082 0.000 2.074 232 K HA -0.188 4.375 4.320 0.403 0.000 0.209 232 K C 2.205 178.841 176.600 0.060 0.000 1.048 232 K CA 1.549 57.874 56.287 0.063 0.000 0.926 232 K CB -0.260 32.275 32.500 0.058 0.000 0.713 232 K HN 0.281 nan 8.250 nan 0.000 0.444 233 A N 1.571 124.433 122.820 0.070 0.000 1.898 233 A HA -0.125 4.437 4.320 0.403 0.000 0.216 233 A C 2.089 179.717 177.584 0.073 0.000 1.181 233 A CA 1.112 53.194 52.037 0.075 0.000 0.620 233 A CB -0.231 18.818 19.000 0.083 0.000 0.819 233 A HN 0.086 nan 8.150 nan 0.000 0.442 234 R N 0.628 121.170 120.500 0.070 0.000 2.092 234 R HA -0.092 4.490 4.340 0.403 0.000 0.231 234 R C 2.613 178.938 176.300 0.042 0.000 1.119 234 R CA 1.625 57.761 56.100 0.060 0.000 0.970 234 R CB -1.167 29.167 30.300 0.058 0.000 0.864 234 R HN 0.752 nan 8.270 nan 0.000 0.440 235 S N 0.619 116.343 115.700 0.040 0.000 2.356 235 S HA -0.105 4.607 4.470 0.403 0.000 0.223 235 S C 2.199 176.809 174.600 0.016 0.000 1.032 235 S CA 1.133 59.349 58.200 0.026 0.000 1.005 235 S CB -0.570 62.647 63.200 0.028 0.000 0.867 235 S HN 0.234 nan 8.310 nan 0.000 0.449 236 I N 1.684 122.268 120.570 0.023 0.000 2.142 236 I HA -0.138 4.274 4.170 0.403 0.000 0.240 236 I C 2.295 178.406 176.117 -0.010 0.000 1.078 236 I CA 1.320 62.627 61.300 0.012 0.000 1.343 236 I CB -0.543 37.476 38.000 0.033 0.000 1.046 236 I HN 0.246 nan 8.210 nan 0.000 0.405 237 L N 0.622 121.852 121.223 0.011 0.000 2.549 237 L HA -0.125 4.458 4.340 0.403 0.000 0.229 237 L C 2.514 179.364 176.870 -0.034 0.000 1.158 237 L CA 1.227 56.060 54.840 -0.013 0.000 0.842 237 L CB -0.916 41.182 42.059 0.064 0.000 0.952 237 L HN 0.459 nan 8.230 nan 0.000 0.452 238 T N -3.353 111.190 114.554 -0.018 0.000 2.978 238 T HA 0.204 4.796 4.350 0.403 0.000 0.262 238 T C 1.340 176.018 174.700 -0.036 0.000 1.063 238 T CA 0.278 62.367 62.100 -0.019 0.000 1.140 238 T CB -0.401 68.465 68.868 -0.003 0.000 0.886 238 T HN 0.399 nan 8.240 nan 0.000 0.470 246 P HA 0.438 nan 4.420 nan 0.000 0.275 246 P C -0.671 176.708 177.300 0.133 0.000 1.227 246 P CA -0.105 63.042 63.100 0.080 0.000 0.781 246 P CB 0.356 32.114 31.700 0.097 0.000 0.906 247 F N 3.669 123.617 119.950 -0.002 0.000 2.504 247 F HA 0.145 4.904 4.527 0.387 0.000 0.369 247 F C -0.217 175.627 175.800 0.074 0.000 1.082 247 F CA -0.518 57.487 58.000 0.008 0.000 1.216 247 F CB 0.396 39.372 39.000 -0.041 0.000 1.108 247 F HN 0.055 nan 8.300 nan 0.000 0.554 248 V N 7.891 127.534 119.914 -0.451 0.000 2.649 248 V HA 0.224 4.586 4.120 0.403 0.000 0.292 248 V C 0.351 176.088 176.094 -0.595 0.000 1.055 248 V CA -0.502 61.626 62.300 -0.286 0.000 1.023 248 V CB 1.243 33.041 31.823 -0.043 0.000 0.992 248 V HN 0.569 nan 8.190 nan 0.000 0.480 249 I N 4.884 125.287 120.570 -0.278 0.000 2.437 249 I HA 0.346 4.758 4.170 0.403 0.000 0.279 249 I C 0.339 176.258 176.117 -0.329 0.000 1.028 249 I CA -0.294 60.790 61.300 -0.359 0.000 1.142 249 I CB 0.786 38.676 38.000 -0.184 0.000 1.266 249 I HN 0.954 nan 8.210 nan 0.000 0.461 250 H N 1.829 120.647 119.070 -0.420 0.000 2.893 250 H HA 0.406 5.210 4.556 0.413 0.000 0.270 250 H C -0.589 174.472 175.328 -0.446 0.000 1.095 250 H CA -0.519 55.344 56.048 -0.308 0.000 1.186 250 H CB 0.362 30.063 29.762 -0.102 0.000 1.562 250 H HN 0.541 nan 8.280 nan 0.000 0.536 251 D N -1.045 118.706 120.400 -1.081 0.000 2.851 251 D HA 0.102 4.984 4.640 0.403 0.000 0.339 251 D C 0.740 176.723 176.300 -0.528 0.000 1.347 251 D CA -0.751 52.848 54.000 -0.668 0.000 0.888 251 D CB 0.164 40.773 40.800 -0.318 0.000 1.431 251 D HN 0.006 nan 8.370 nan 0.000 0.509 252 I N -0.317 120.193 120.570 -0.099 0.000 2.163 252 I HA -0.218 4.194 4.170 0.403 0.000 0.243 252 I C 2.383 178.518 176.117 0.031 0.000 1.085 252 I CA 1.933 63.259 61.300 0.044 0.000 1.347 252 I CB -0.332 37.724 38.000 0.094 0.000 1.044 252 I HN 0.609 nan 8.210 nan 0.000 0.408 253 E N 1.557 121.746 120.200 -0.019 0.000 2.048 253 E HA -0.293 4.299 4.350 0.403 0.000 0.202 253 E C 2.013 178.697 176.600 0.140 0.000 1.021 253 E CA 3.163 59.597 56.400 0.057 0.000 0.825 253 E CB -0.448 29.254 29.700 0.004 0.000 0.756 253 E HN 0.574 nan 8.360 nan 0.000 0.454 254 T N -0.794 113.734 114.554 -0.043 0.000 2.904 254 T HA -0.122 4.470 4.350 0.403 0.000 0.267 254 T C 1.885 176.676 174.700 0.152 0.000 1.059 254 T CA 1.075 63.201 62.100 0.044 0.000 1.137 254 T CB -0.472 68.185 68.868 -0.352 0.000 0.879 254 T HN 0.216 nan 8.240 nan 0.000 0.467 255 L N -0.091 121.153 121.223 0.035 0.000 2.017 255 L HA 0.120 4.702 4.340 0.403 0.000 0.208 255 L C 2.266 179.323 176.870 0.311 0.000 1.073 255 L CA 1.480 56.438 54.840 0.197 0.000 0.745 255 L CB -1.218 40.954 42.059 0.189 0.000 0.894 255 L HN 0.437 nan 8.230 nan 0.000 0.432 256 W N 0.615 121.971 121.300 0.094 0.000 2.355 256 W HA -0.224 4.664 4.660 0.380 0.000 0.309 256 W C 2.632 179.213 176.519 0.103 0.000 1.206 256 W CA 2.243 59.623 57.345 0.059 0.000 1.284 256 W CB -0.352 29.108 29.460 0.000 0.000 1.145 256 W HN 0.288 nan 8.180 nan 0.000 0.502 257 Q N -0.375 119.527 119.800 0.170 0.000 2.050 257 Q HA -0.187 4.395 4.340 0.403 0.000 0.202 257 Q C 2.445 178.397 176.000 -0.080 0.000 0.980 257 Q CA 2.054 57.831 55.803 -0.043 0.000 0.840 257 Q CB -0.741 28.084 28.738 0.146 0.000 0.898 257 Q HN 0.338 nan 8.270 nan 0.000 0.424 258 A N 0.821 123.791 122.820 0.249 0.000 1.902 258 A HA -0.251 4.312 4.320 0.403 0.000 0.217 258 A C 1.922 179.647 177.584 0.236 0.000 1.181 258 A CA 1.737 53.913 52.037 0.232 0.000 0.623 258 A CB -0.505 18.758 19.000 0.438 0.000 0.818 258 A HN 0.275 nan 8.150 nan 0.000 0.443 259 E N 0.159 120.556 120.200 0.328 0.000 2.118 259 E HA -0.153 4.439 4.350 0.403 0.000 0.195 259 E C 1.999 178.627 176.600 0.047 0.000 0.992 259 E CA 1.545 58.135 56.400 0.317 0.000 0.804 259 E CB -0.058 29.726 29.700 0.139 0.000 0.741 259 E HN 0.601 nan 8.360 nan 0.000 0.458 260 K N -1.768 118.503 120.400 -0.215 0.000 1.992 260 K HA 0.064 4.626 4.320 0.403 0.000 0.210 260 K C 1.931 178.432 176.600 -0.165 0.000 1.036 260 K CA 1.344 57.449 56.287 -0.304 0.000 0.946 260 K CB -0.257 31.873 32.500 -0.616 0.000 0.742 260 K HN 0.234 nan 8.250 nan 0.000 0.442 261 G N 0.188 108.871 108.800 -0.195 0.000 2.775 261 G HA2 0.117 4.319 3.960 0.403 0.000 0.198 261 G HA3 0.117 4.319 3.960 0.403 0.000 0.198 261 G C 1.829 176.625 174.900 -0.172 0.000 1.121 261 G CA 0.536 45.546 45.100 -0.150 0.000 0.686 261 G HN 0.228 nan 8.290 nan 0.000 0.782 262 L N 1.227 122.284 121.223 -0.277 0.000 2.012 262 L HA -0.073 4.509 4.340 0.403 0.000 0.236 262 L C 3.165 179.884 176.870 -0.251 0.000 1.099 262 L CA 4.324 58.929 54.840 -0.392 0.000 0.821 262 L CB -1.767 39.820 42.059 -0.787 0.000 0.918 262 L HN 0.803 nan 8.230 nan 0.000 0.445 263 V N -5.991 113.784 119.914 -0.231 0.000 2.690 263 V HA 0.209 4.571 4.120 0.403 0.000 0.240 263 V C 1.470 177.368 176.094 -0.327 0.000 1.078 263 V CA 0.045 62.123 62.300 -0.370 0.000 1.102 263 V CB -0.262 31.132 31.823 -0.716 0.000 0.800 263 V HN 0.716 nan 8.190 nan 0.000 0.479 271 L N 0.675 121.869 121.223 -0.049 0.000 2.279 271 L HA 0.611 5.193 4.340 0.403 0.000 0.262 271 L C -2.202 174.571 176.870 -0.161 0.000 1.019 271 L CA -2.290 52.475 54.840 -0.124 0.000 0.823 271 L CB 0.859 42.843 42.059 -0.124 0.000 1.358 271 L HN -0.205 nan 8.230 nan 0.000 0.432 272 P HA -0.042 nan 4.420 nan 0.000 0.267 272 P C -2.380 174.849 177.300 -0.118 0.000 1.175 272 P CA -0.386 62.491 63.100 -0.373 0.000 0.763 272 P CB -0.483 30.658 31.700 -0.930 0.000 0.795 273 P HA -0.158 nan 4.420 nan 0.000 0.264 273 P C -0.605 176.786 177.300 0.153 0.000 1.179 273 P CA 0.253 63.397 63.100 0.073 0.000 0.763 273 P CB 0.225 31.957 31.700 0.053 0.000 0.806 274 Y N 2.188 122.540 120.300 0.087 0.000 2.730 274 Y HA 0.120 4.870 4.550 0.334 0.000 0.357 274 Y C 1.676 177.637 175.900 0.102 0.000 1.167 274 Y CA 0.968 59.133 58.100 0.109 0.000 1.579 274 Y CB -0.376 38.112 38.460 0.046 0.000 1.262 274 Y HN 0.497 nan 8.280 nan 0.000 0.510 275 K N 4.781 125.004 120.400 -0.295 0.000 2.017 275 K HA 0.139 4.701 4.320 0.403 0.000 0.207 275 K C 0.357 176.679 176.600 -0.463 0.000 1.035 275 K CA 1.719 57.867 56.287 -0.232 0.000 0.947 275 K CB -0.303 32.145 32.500 -0.087 0.000 0.749 275 K HN 0.819 nan 8.250 nan 0.000 0.443 276 E N -2.560 117.261 120.200 -0.631 0.000 2.454 276 E HA 0.451 5.043 4.350 0.403 0.000 0.279 276 E C 0.679 177.026 176.600 -0.421 0.000 1.029 276 E CA -0.440 55.662 56.400 -0.497 0.000 0.831 276 E CB 0.953 30.537 29.700 -0.194 0.000 1.405 276 E HN -0.006 nan 8.360 nan 0.000 0.463 277 I N 0.717 121.248 120.570 -0.064 0.000 2.069 277 I HA -0.306 4.106 4.170 0.403 0.000 0.237 277 I C 2.293 178.407 176.117 -0.005 0.000 1.053 277 I CA 2.046 63.420 61.300 0.122 0.000 1.311 277 I CB -0.495 37.610 38.000 0.174 0.000 1.030 277 I HN 0.527 nan 8.210 nan 0.000 0.398 278 S N 0.365 115.989 115.700 -0.126 0.000 2.365 278 S HA -0.173 4.539 4.470 0.403 0.000 0.225 278 S C 2.091 176.298 174.600 -0.656 0.000 1.039 278 S CA 1.622 59.648 58.200 -0.291 0.000 1.033 278 S CB -0.496 62.596 63.200 -0.178 0.000 0.887 278 S HN 0.246 nan 8.310 nan 0.000 0.447 279 V N 1.390 120.850 119.914 -0.758 0.000 2.343 279 V HA -0.205 4.157 4.120 0.403 0.000 0.247 279 V C 2.248 177.982 176.094 -0.600 0.000 1.051 279 V CA 2.258 64.014 62.300 -0.907 0.000 1.036 279 V CB -0.898 30.548 31.823 -0.629 0.000 0.654 279 V HN 0.558 nan 8.190 nan 0.000 0.451 280 H N 0.239 119.107 119.070 -0.336 0.000 2.353 280 H HA -0.178 4.422 4.556 0.073 0.000 0.298 280 H C 2.030 177.342 175.328 -0.027 0.000 1.103 280 H CA 2.358 58.389 56.048 -0.028 0.000 1.293 280 H CB -0.308 29.542 29.762 0.147 0.000 1.372 280 H HN 0.188 nan 8.280 nan 0.000 0.501 281 V N 0.131 119.975 119.914 -0.117 0.000 2.407 281 V HA -0.206 4.157 4.120 0.403 0.000 0.248 281 V C 2.274 178.307 176.094 -0.101 0.000 1.055 281 V CA 1.736 63.978 62.300 -0.097 0.000 1.049 281 V CB -0.864 30.955 31.823 -0.007 0.000 0.662 281 V HN 0.418 nan 8.190 nan 0.000 0.455 282 F N 0.222 119.945 119.950 -0.379 0.000 2.171 282 F HA -0.185 4.571 4.527 0.380 0.000 0.300 282 F C 2.186 177.866 175.800 -0.200 0.000 1.090 282 F CA 1.432 59.245 58.000 -0.311 0.000 1.293 282 F CB -0.445 38.231 39.000 -0.540 0.000 1.013 282 F HN 0.203 nan 8.300 nan 0.000 0.486 283 Y N 0.140 120.324 120.300 -0.194 0.000 2.242 283 Y HA -0.109 4.665 4.550 0.373 0.000 0.291 283 Y C 2.593 178.318 175.900 -0.292 0.000 1.137 283 Y CA 1.001 58.941 58.100 -0.267 0.000 1.181 283 Y CB -0.899 37.441 38.460 -0.200 0.000 0.989 283 Y HN -0.094 nan 8.280 nan 0.000 0.527 284 R N -0.487 119.900 120.500 -0.188 0.000 2.083 284 R HA -0.168 4.414 4.340 0.403 0.000 0.237 284 R C 2.304 178.536 176.300 -0.113 0.000 1.137 284 R CA 1.456 57.424 56.100 -0.220 0.000 0.951 284 R CB -1.459 28.680 30.300 -0.267 0.000 0.851 284 R HN 0.356 nan 8.270 nan 0.000 0.434 285 C N 0.737 119.981 119.300 -0.094 0.000 2.411 285 C HA -0.090 4.612 4.460 0.403 0.000 0.279 285 C C 2.680 177.606 174.990 -0.107 0.000 1.288 285 C CA 0.599 59.583 59.018 -0.057 0.000 1.764 285 C CB -0.805 26.932 27.740 -0.004 0.000 1.974 285 C HN 0.515 nan 8.230 nan 0.000 0.498 286 Q N -0.669 119.021 119.800 -0.183 0.000 2.049 286 Q HA -0.164 4.418 4.340 0.403 0.000 0.198 286 Q C 2.435 178.349 176.000 -0.142 0.000 0.971 286 Q CA 1.795 57.496 55.803 -0.169 0.000 0.833 286 Q CB -0.279 28.361 28.738 -0.164 0.000 0.896 286 Q HN 0.731 nan 8.270 nan 0.000 0.434 287 C N 0.315 119.546 119.300 -0.114 0.000 2.432 287 C HA -0.128 4.575 4.460 0.403 0.000 0.277 287 C C 2.833 177.768 174.990 -0.092 0.000 1.249 287 C CA 1.264 60.219 59.018 -0.104 0.000 1.725 287 C CB -1.151 26.536 27.740 -0.089 0.000 2.028 287 C HN 0.576 nan 8.230 nan 0.000 0.477 288 T N 0.782 115.297 114.554 -0.064 0.000 2.665 288 T HA -0.203 4.389 4.350 0.403 0.000 0.268 288 T C 1.754 176.402 174.700 -0.087 0.000 1.035 288 T CA 2.329 64.404 62.100 -0.041 0.000 1.151 288 T CB -0.631 68.232 68.868 -0.008 0.000 0.862 288 T HN 0.616 nan 8.240 nan 0.000 0.438 289 T N 1.691 116.176 114.554 -0.115 0.000 2.746 289 T HA -0.066 4.526 4.350 0.403 0.000 0.267 289 T C 2.189 176.769 174.700 -0.199 0.000 1.039 289 T CA 0.902 62.902 62.100 -0.167 0.000 1.142 289 T CB -0.547 68.241 68.868 -0.133 0.000 0.866 289 T HN 0.146 nan 8.240 nan 0.000 0.444 290 V N 1.621 121.404 119.914 -0.219 0.000 2.343 290 V HA -0.155 4.207 4.120 0.403 0.000 0.247 290 V C 3.083 179.077 176.094 -0.167 0.000 1.051 290 V CA 2.412 64.554 62.300 -0.263 0.000 1.036 290 V CB -1.168 30.407 31.823 -0.414 0.000 0.654 290 V HN 0.722 nan 8.190 nan 0.000 0.451 291 E N -0.492 119.635 120.200 -0.122 0.000 2.072 291 E HA -0.270 4.322 4.350 0.403 0.000 0.191 291 E C 2.146 178.706 176.600 -0.065 0.000 0.985 291 E CA 1.970 58.326 56.400 -0.074 0.000 0.801 291 E CB -1.248 28.427 29.700 -0.042 0.000 0.750 291 E HN 0.667 nan 8.360 nan 0.000 0.452 292 T N 0.326 114.829 114.554 -0.086 0.000 2.867 292 T HA -0.080 4.513 4.350 0.403 0.000 0.268 292 T C 2.140 176.791 174.700 -0.082 0.000 1.057 292 T CA 1.243 63.299 62.100 -0.074 0.000 1.136 292 T CB -0.136 68.645 68.868 -0.144 0.000 0.874 292 T HN 0.265 nan 8.240 nan 0.000 0.466 293 V N 1.304 121.134 119.914 -0.140 0.000 2.515 293 V HA -0.106 4.256 4.120 0.403 0.000 0.250 293 V C 2.607 178.654 176.094 -0.079 0.000 1.058 293 V CA 1.390 63.607 62.300 -0.139 0.000 1.064 293 V CB -0.521 31.194 31.823 -0.180 0.000 0.675 293 V HN 0.381 nan 8.190 nan 0.000 0.461 294 R N -0.073 120.384 120.500 -0.072 0.000 2.066 294 R HA -0.133 4.449 4.340 0.403 0.000 0.232 294 R C 2.328 178.593 176.300 -0.058 0.000 1.131 294 R CA 1.605 57.671 56.100 -0.056 0.000 0.955 294 R CB -0.233 30.035 30.300 -0.054 0.000 0.851 294 R HN 0.625 nan 8.270 nan 0.000 0.432 295 E N 0.745 120.915 120.200 -0.050 0.000 2.077 295 E HA -0.166 4.426 4.350 0.403 0.000 0.193 295 E C 2.130 178.670 176.600 -0.099 0.000 0.989 295 E CA 0.892 57.221 56.400 -0.118 0.000 0.800 295 E CB -0.123 29.562 29.700 -0.026 0.000 0.746 295 E HN 0.266 nan 8.360 nan 0.000 0.452 296 L N 0.925 122.206 121.223 0.097 0.000 2.131 296 L HA -0.179 4.403 4.340 0.403 0.000 0.210 296 L C 2.481 179.384 176.870 0.054 0.000 1.092 296 L CA 1.082 56.019 54.840 0.162 0.000 0.759 296 L CB -0.425 41.679 42.059 0.075 0.000 0.903 296 L HN 0.207 nan 8.230 nan 0.000 0.435 297 T N -1.224 113.321 114.554 -0.015 0.000 2.737 297 T HA -0.129 4.463 4.350 0.403 0.000 0.265 297 T C 1.744 176.414 174.700 -0.051 0.000 1.038 297 T CA 0.968 63.049 62.100 -0.032 0.000 1.144 297 T CB -0.060 68.799 68.868 -0.015 0.000 0.866 297 T HN 0.252 nan 8.240 nan 0.000 0.434 298 E N 0.749 120.911 120.200 -0.063 0.000 2.153 298 E HA -0.045 4.547 4.350 0.403 0.000 0.194 298 E C 1.814 178.359 176.600 -0.091 0.000 0.988 298 E CA 0.576 56.928 56.400 -0.080 0.000 0.811 298 E CB -0.447 29.189 29.700 -0.107 0.000 0.746 298 E HN 0.493 nan 8.360 nan 0.000 0.466 299 F N 1.823 121.604 119.950 -0.283 0.000 2.051 299 F HA -0.162 4.608 4.527 0.405 0.000 0.296 299 F C 2.283 177.930 175.800 -0.256 0.000 1.122 299 F CA 1.568 59.401 58.000 -0.278 0.000 1.201 299 F CB -0.742 38.124 39.000 -0.223 0.000 0.978 299 F HN -0.008 nan 8.300 nan 0.000 0.472 300 A N 0.413 122.962 122.820 -0.453 0.000 1.892 300 A HA -0.294 4.268 4.320 0.403 0.000 0.218 300 A C 2.266 179.453 177.584 -0.663 0.000 1.188 300 A CA 2.362 53.823 52.037 -0.961 0.000 0.631 300 A CB -0.940 17.266 19.000 -1.323 0.000 0.822 300 A HN 0.517 nan 8.150 nan 0.000 0.447 301 K N -0.027 120.243 120.400 -0.217 0.000 2.147 301 K HA -0.062 4.500 4.320 0.403 0.000 0.205 301 K C 2.026 178.602 176.600 -0.040 0.000 1.049 301 K CA 1.348 57.682 56.287 0.077 0.000 0.936 301 K CB -0.158 32.383 32.500 0.068 0.000 0.722 301 K HN 0.425 nan 8.250 nan 0.000 0.446 302 S N 0.790 116.386 115.700 -0.173 0.000 2.547 302 S HA 0.005 4.717 4.470 0.403 0.000 0.235 302 S C 0.650 175.066 174.600 -0.308 0.000 0.980 302 S CA 0.528 58.623 58.200 -0.175 0.000 0.941 302 S CB -0.167 62.930 63.200 -0.171 0.000 0.763 302 S HN 0.196 nan 8.310 nan 0.000 0.532 303 I N 2.421 122.780 120.570 -0.352 0.000 2.291 303 I HA 0.167 4.579 4.170 0.403 0.000 0.292 303 I C -1.774 174.284 176.117 -0.098 0.000 1.064 303 I CA -2.291 58.785 61.300 -0.373 0.000 1.269 303 I CB 1.372 39.143 38.000 -0.382 0.000 1.418 303 I HN -0.081 nan 8.210 nan 0.000 0.485 304 P HA -0.276 nan 4.420 nan 0.000 0.218 304 P C 1.675 178.992 177.300 0.029 0.000 1.165 304 P CA 1.834 64.947 63.100 0.021 0.000 0.922 304 P CB 0.117 31.860 31.700 0.071 0.000 0.794 305 S N -1.751 113.982 115.700 0.056 0.000 2.399 305 S HA -0.215 4.497 4.470 0.403 0.000 0.231 305 S C 1.893 176.518 174.600 0.042 0.000 1.022 305 S CA 1.073 59.309 58.200 0.061 0.000 0.983 305 S CB -1.785 61.492 63.200 0.128 0.000 0.803 305 S HN 0.087 nan 8.310 nan 0.000 0.480 306 F N 2.911 122.824 119.950 -0.060 0.000 2.102 306 F HA -0.003 4.766 4.527 0.404 0.000 0.298 306 F C 2.331 178.090 175.800 -0.068 0.000 1.105 306 F CA 1.496 59.455 58.000 -0.067 0.000 1.239 306 F CB -0.636 38.298 39.000 -0.110 0.000 0.991 306 F HN 0.162 nan 8.300 nan 0.000 0.474 307 S N -0.500 115.171 115.700 -0.048 0.000 2.515 307 S HA -0.126 4.586 4.470 0.403 0.000 0.231 307 S C 2.097 176.583 174.600 -0.189 0.000 0.987 307 S CA 0.909 59.036 58.200 -0.123 0.000 0.936 307 S CB -0.620 62.579 63.200 -0.003 0.000 0.766 307 S HN 0.598 nan 8.310 nan 0.000 0.528 308 S N 0.882 116.473 115.700 -0.182 0.000 2.496 308 S HA 0.165 4.877 4.470 0.403 0.000 0.224 308 S C 0.619 175.035 174.600 -0.307 0.000 0.996 308 S CA -0.120 57.956 58.200 -0.207 0.000 0.927 308 S CB -0.426 62.693 63.200 -0.135 0.000 0.774 308 S HN 0.346 nan 8.310 nan 0.000 0.524 309 L N 1.520 122.547 121.223 -0.326 0.000 2.467 309 L HA 0.296 4.878 4.340 0.403 0.000 0.270 309 L C 0.182 176.861 176.870 -0.319 0.000 1.205 309 L CA -0.709 53.942 54.840 -0.315 0.000 0.828 309 L CB 0.094 41.931 42.059 -0.371 0.000 1.101 309 L HN 0.191 nan 8.230 nan 0.000 0.479 310 F N 1.300 121.167 119.950 -0.137 0.000 2.518 310 F HA -0.028 4.741 4.527 0.403 0.000 0.359 310 F C 1.040 176.769 175.800 -0.119 0.000 1.118 310 F CA -0.013 57.925 58.000 -0.103 0.000 1.287 310 F CB 0.481 39.442 39.000 -0.066 0.000 1.132 310 F HN 0.319 nan 8.300 nan 0.000 0.587 311 L N 3.689 124.992 121.223 0.132 0.000 2.064 311 L HA -0.348 4.235 4.340 0.403 0.000 0.216 311 L C 2.413 179.312 176.870 0.048 0.000 1.077 311 L CA 2.064 56.933 54.840 0.047 0.000 0.766 311 L CB -0.870 41.229 42.059 0.066 0.000 0.890 311 L HN 0.792 nan 8.230 nan 0.000 0.435 312 N N -1.513 117.235 118.700 0.080 0.000 2.149 312 N HA -0.223 4.759 4.740 0.403 0.000 0.188 312 N C 1.435 176.976 175.510 0.052 0.000 1.019 312 N CA 1.936 55.016 53.050 0.050 0.000 0.857 312 N CB -0.829 37.672 38.487 0.023 0.000 0.997 312 N HN 0.355 nan 8.380 nan 0.000 0.426 313 D N 0.667 121.100 120.400 0.055 0.000 2.149 313 D HA -0.058 4.825 4.640 0.403 0.000 0.201 313 D C 2.080 178.383 176.300 0.006 0.000 0.972 313 D CA 0.642 54.664 54.000 0.037 0.000 0.835 313 D CB -0.199 40.618 40.800 0.028 0.000 0.966 313 D HN 0.437 nan 8.370 nan 0.000 0.476 314 Q N 0.077 119.827 119.800 -0.083 0.000 2.077 314 Q HA -0.127 4.455 4.340 0.403 0.000 0.206 314 Q C 2.252 178.339 176.000 0.145 0.000 0.989 314 Q CA 1.049 56.790 55.803 -0.104 0.000 0.853 314 Q CB -0.013 28.608 28.738 -0.195 0.000 0.907 314 Q HN 0.149 nan 8.270 nan 0.000 0.418 315 V N 0.195 120.162 119.914 0.088 0.000 2.515 315 V HA -0.232 4.131 4.120 0.403 0.000 0.250 315 V C 2.088 178.231 176.094 0.082 0.000 1.058 315 V CA 2.004 64.352 62.300 0.079 0.000 1.064 315 V CB -0.566 31.283 31.823 0.044 0.000 0.675 315 V HN 0.437 nan 8.190 nan 0.000 0.461 316 T N 0.096 114.720 114.554 0.117 0.000 2.857 316 T HA -0.032 4.560 4.350 0.403 0.000 0.266 316 T C 1.856 176.710 174.700 0.256 0.000 1.048 316 T CA 1.161 63.380 62.100 0.198 0.000 1.139 316 T CB -0.155 68.836 68.868 0.205 0.000 0.874 316 T HN 0.285 nan 8.240 nan 0.000 0.455 317 L N 0.411 121.763 121.223 0.214 0.000 2.027 317 L HA -0.008 4.574 4.340 0.403 0.000 0.206 317 L C 2.443 179.420 176.870 0.178 0.000 1.074 317 L CA 1.167 56.146 54.840 0.232 0.000 0.745 317 L CB -0.522 41.732 42.059 0.325 0.000 0.898 317 L HN 0.265 nan 8.230 nan 0.000 0.433 318 L N -0.180 121.133 121.223 0.151 0.000 2.056 318 L HA -0.231 4.351 4.340 0.403 0.000 0.207 318 L C 2.708 179.563 176.870 -0.024 0.000 1.078 318 L CA 1.237 56.110 54.840 0.054 0.000 0.749 318 L CB -0.536 41.556 42.059 0.056 0.000 0.901 318 L HN 0.292 nan 8.230 nan 0.000 0.433 319 K N 0.217 120.576 120.400 -0.069 0.000 2.009 319 K HA -0.228 4.334 4.320 0.403 0.000 0.210 319 K C 1.893 178.305 176.600 -0.314 0.000 1.049 319 K CA 1.943 58.074 56.287 -0.261 0.000 0.929 319 K CB -0.197 32.039 32.500 -0.440 0.000 0.714 319 K HN 0.208 nan 8.250 nan 0.000 0.440 320 Y N -1.020 119.285 120.300 0.008 0.000 2.466 320 Y HA 0.190 4.982 4.550 0.405 0.000 0.272 320 Y C 1.984 177.892 175.900 0.013 0.000 1.169 320 Y CA 0.508 58.615 58.100 0.013 0.000 1.285 320 Y CB 0.656 39.129 38.460 0.021 0.000 1.078 320 Y HN 0.237 nan 8.280 nan 0.000 0.523 321 G N -0.818 108.045 108.800 0.106 0.000 2.748 321 G HA2 -0.030 4.172 3.960 0.403 0.000 0.204 321 G HA3 -0.030 4.172 3.960 0.403 0.000 0.204 321 G C 1.580 176.457 174.900 -0.039 0.000 1.095 321 G CA 0.643 45.771 45.100 0.045 0.000 0.775 321 G HN 0.249 nan 8.290 nan 0.000 0.531 322 V N -0.785 119.075 119.914 -0.090 0.000 2.392 322 V HA -0.239 4.123 4.120 0.403 0.000 0.249 322 V C 2.252 178.125 176.094 -0.368 0.000 1.059 322 V CA 2.463 64.632 62.300 -0.219 0.000 1.051 322 V CB -1.194 30.466 31.823 -0.273 0.000 0.658 322 V HN 0.355 nan 8.190 nan 0.000 0.455 323 H N 0.672 119.586 119.070 -0.259 0.000 2.357 323 H HA 0.003 4.800 4.556 0.400 0.000 0.301 323 H C 2.426 177.507 175.328 -0.411 0.000 1.082 323 H CA 1.985 57.778 56.048 -0.424 0.000 1.342 323 H CB -0.124 29.502 29.762 -0.228 0.000 1.389 323 H HN 0.536 nan 8.280 nan 0.000 0.511 324 E N 0.206 120.367 120.200 -0.065 0.000 2.085 324 E HA -0.205 4.387 4.350 0.403 0.000 0.194 324 E C 2.369 178.881 176.600 -0.147 0.000 0.994 324 E CA 0.789 57.155 56.400 -0.056 0.000 0.801 324 E CB -0.086 29.595 29.700 -0.032 0.000 0.743 324 E HN 0.505 nan 8.360 nan 0.000 0.453 325 A N 1.438 124.151 122.820 -0.178 0.000 1.841 325 A HA -0.214 4.348 4.320 0.403 0.000 0.216 325 A C 2.207 179.647 177.584 -0.240 0.000 1.199 325 A CA 1.352 53.281 52.037 -0.179 0.000 0.621 325 A CB -0.835 18.072 19.000 -0.155 0.000 0.835 325 A HN 0.163 nan 8.150 nan 0.000 0.445 326 I N -1.367 118.976 120.570 -0.378 0.000 2.143 326 I HA -0.320 4.092 4.170 0.403 0.000 0.245 326 I C 2.148 178.050 176.117 -0.359 0.000 1.068 326 I CA 1.677 62.700 61.300 -0.460 0.000 1.326 326 I CB -0.448 37.124 38.000 -0.712 0.000 1.028 326 I HN 0.316 nan 8.210 nan 0.000 0.412 327 F N 0.585 120.410 119.950 -0.207 0.000 2.502 327 F HA -0.019 4.746 4.527 0.397 0.000 0.298 327 F C 2.384 178.053 175.800 -0.217 0.000 1.111 327 F CA 0.672 58.527 58.000 -0.242 0.000 1.445 327 F CB -1.098 37.695 39.000 -0.346 0.000 1.081 327 F HN 0.007 nan 8.300 nan 0.000 0.558 328 A N -0.089 122.701 122.820 -0.050 0.000 1.874 328 A HA -0.102 4.460 4.320 0.403 0.000 0.214 328 A C 2.203 179.774 177.584 -0.023 0.000 1.189 328 A CA 1.144 53.127 52.037 -0.089 0.000 0.615 328 A CB -0.570 18.463 19.000 0.055 0.000 0.830 328 A HN 0.278 nan 8.150 nan 0.000 0.443 329 M N -0.845 118.734 119.600 -0.035 0.000 2.296 329 M HA -0.042 4.681 4.480 0.403 0.000 0.265 329 M C 2.038 178.329 176.300 -0.016 0.000 1.064 329 M CA 0.830 56.101 55.300 -0.049 0.000 1.109 329 M CB -0.426 32.044 32.600 -0.217 0.000 1.396 329 M HN 0.399 nan 8.290 nan 0.000 0.430 330 L N 1.361 122.581 121.223 -0.005 0.000 2.081 330 L HA -0.138 4.444 4.340 0.403 0.000 0.212 330 L C 2.538 179.432 176.870 0.041 0.000 1.080 330 L CA 2.057 56.905 54.840 0.014 0.000 0.754 330 L CB -0.861 41.234 42.059 0.060 0.000 0.893 330 L HN 0.244 nan 8.230 nan 0.000 0.433 331 A N -1.811 121.068 122.820 0.098 0.000 2.070 331 A HA -0.148 4.415 4.320 0.403 0.000 0.220 331 A C 2.304 179.978 177.584 0.150 0.000 1.159 331 A CA 1.655 53.784 52.037 0.154 0.000 0.656 331 A CB -0.698 18.464 19.000 0.270 0.000 0.800 331 A HN 0.552 nan 8.150 nan 0.000 0.453 332 S N -0.226 115.550 115.700 0.127 0.000 2.453 332 S HA -0.026 4.686 4.470 0.403 0.000 0.231 332 S C 1.405 176.066 174.600 0.102 0.000 1.005 332 S CA 1.172 59.441 58.200 0.116 0.000 0.949 332 S CB -0.377 62.885 63.200 0.102 0.000 0.774 332 S HN 0.851 nan 8.310 nan 0.000 0.510 333 I N -1.766 118.859 120.570 0.091 0.000 3.927 333 I HA 0.429 4.841 4.170 0.403 0.000 0.332 333 I C -0.434 175.772 176.117 0.148 0.000 1.485 333 I CA -0.299 61.066 61.300 0.109 0.000 1.131 333 I CB 0.332 38.380 38.000 0.079 0.000 1.092 333 I HN -0.112 nan 8.210 nan 0.000 0.410 334 V N 2.654 122.660 119.914 0.153 0.000 2.815 334 V HA 0.534 4.896 4.120 0.403 0.000 0.314 334 V C -0.658 175.593 176.094 0.261 0.000 1.064 334 V CA -0.396 62.033 62.300 0.216 0.000 0.952 334 V CB 2.161 34.058 31.823 0.124 0.000 1.020 334 V HN 0.714 nan 8.190 nan 0.000 0.439 335 N N 1.783 120.691 118.700 0.346 0.000 2.902 335 N HA 0.500 5.482 4.740 0.403 0.000 0.268 335 N C 0.621 176.287 175.510 0.260 0.000 1.450 335 N CA -0.214 52.993 53.050 0.263 0.000 0.819 335 N CB 1.187 39.809 38.487 0.225 0.000 1.540 335 N HN 0.391 nan 8.380 nan 0.000 0.545 336 K N -0.555 119.937 120.400 0.153 0.000 2.127 336 K HA -0.177 4.385 4.320 0.403 0.000 0.208 336 K C 0.963 177.555 176.600 -0.014 0.000 1.047 336 K CA 2.404 58.735 56.287 0.073 0.000 0.927 336 K CB -1.320 31.205 32.500 0.042 0.000 0.716 336 K HN 0.726 nan 8.250 nan 0.000 0.450 337 D N -1.497 118.950 120.400 0.079 0.000 2.346 337 D HA 0.212 5.094 4.640 0.403 0.000 0.206 337 D C 1.034 177.374 176.300 0.066 0.000 1.001 337 D CA 1.098 55.135 54.000 0.062 0.000 0.871 337 D CB 0.864 41.761 40.800 0.162 0.000 0.943 337 D HN 0.594 nan 8.370 nan 0.000 0.518 338 G N 0.131 109.060 108.800 0.215 0.000 2.435 338 G HA2 0.463 4.665 3.960 0.403 0.000 0.296 338 G HA3 0.463 4.665 3.960 0.403 0.000 0.296 338 G C -2.074 172.875 174.900 0.080 0.000 1.240 338 G CA -0.593 44.471 45.100 -0.061 0.000 0.872 338 G HN 0.119 nan 8.290 nan 0.000 0.480 339 L N -2.101 118.873 121.223 -0.416 0.000 2.518 339 L HA 0.843 5.425 4.340 0.403 0.000 0.257 339 L C -0.702 176.097 176.870 -0.118 0.000 0.980 339 L CA -1.084 53.714 54.840 -0.069 0.000 0.837 339 L CB 1.435 43.489 42.059 -0.008 0.000 1.410 339 L HN 0.562 nan 8.230 nan 0.000 0.410 340 L N 2.304 123.615 121.223 0.146 0.000 2.439 340 L HA 0.780 5.362 4.340 0.403 0.000 0.269 340 L C 0.250 177.179 176.870 0.098 0.000 1.179 340 L CA -0.450 54.498 54.840 0.181 0.000 0.828 340 L CB 1.332 43.501 42.059 0.183 0.000 1.106 340 L HN 0.732 nan 8.230 nan 0.000 0.467 341 V N -0.486 119.482 119.914 0.089 0.000 3.182 341 V HA 0.849 5.211 4.120 0.403 0.000 0.308 341 V C 0.017 176.122 176.094 0.019 0.000 1.240 341 V CA -0.747 61.613 62.300 0.101 0.000 1.063 341 V CB 1.457 33.386 31.823 0.177 0.000 1.076 341 V HN 1.073 nan 8.190 nan 0.000 0.446 342 A N 2.086 124.949 122.820 0.071 0.000 2.362 342 A HA -0.206 4.356 4.320 0.403 0.000 0.290 342 A C 1.064 178.629 177.584 -0.032 0.000 1.441 342 A CA 1.303 53.307 52.037 -0.055 0.000 0.743 342 A CB -2.235 16.419 19.000 -0.577 0.000 1.125 342 A HN 2.425 nan 8.150 nan 0.000 0.378 343 N N -1.258 117.464 118.700 0.036 0.000 2.701 343 N HA -0.259 4.723 4.740 0.403 0.000 0.252 343 N C 1.381 176.903 175.510 0.019 0.000 1.002 343 N CA 2.441 55.508 53.050 0.029 0.000 0.758 343 N CB -1.030 37.472 38.487 0.026 0.000 0.937 343 N HN 2.582 nan 8.380 nan 0.000 0.538 344 G N -1.329 107.489 108.800 0.029 0.000 2.358 344 G HA2 -0.398 3.804 3.960 0.403 0.000 0.224 344 G HA3 -0.398 3.804 3.960 0.403 0.000 0.224 344 G C 0.848 175.764 174.900 0.027 0.000 1.073 344 G CA 0.986 46.111 45.100 0.041 0.000 0.635 344 G HN 1.169 nan 8.290 nan 0.000 0.509 345 S N 0.692 116.382 115.700 -0.016 0.000 2.500 345 S HA 0.416 5.128 4.470 0.403 0.000 0.239 345 S C 1.280 175.872 174.600 -0.013 0.000 0.989 345 S CA 1.499 59.681 58.200 -0.029 0.000 0.951 345 S CB 0.035 63.186 63.200 -0.081 0.000 0.759 345 S HN 1.911 nan 8.310 nan 0.000 0.523 346 G N -0.091 108.689 108.800 -0.033 0.000 2.569 346 G HA2 0.642 4.844 3.960 0.403 0.000 0.300 346 G HA3 0.642 4.844 3.960 0.403 0.000 0.300 346 G C -1.699 173.283 174.900 0.137 0.000 1.269 346 G CA -1.065 44.030 45.100 -0.007 0.000 0.959 346 G HN 0.299 nan 8.290 nan 0.000 0.478 347 F N 1.630 121.560 119.950 -0.034 0.000 3.051 347 F HA 0.436 5.213 4.527 0.415 0.000 0.363 347 F C -0.871 174.951 175.800 0.036 0.000 1.257 347 F CA -0.702 57.309 58.000 0.020 0.000 1.126 347 F CB 1.323 40.332 39.000 0.015 0.000 1.476 347 F HN 0.383 nan 8.300 nan 0.000 0.576 348 V N 4.292 124.039 119.914 -0.278 0.000 2.530 348 V HA 0.326 4.688 4.120 0.403 0.000 0.282 348 V C 0.682 176.603 176.094 -0.289 0.000 1.048 348 V CA -0.017 62.214 62.300 -0.114 0.000 0.997 348 V CB 1.373 33.270 31.823 0.124 0.000 0.987 348 V HN 0.803 nan 8.190 nan 0.000 0.477 349 T N 2.588 117.125 114.554 -0.027 0.000 2.882 349 T HA 0.241 4.833 4.350 0.403 0.000 0.287 349 T C 1.067 175.811 174.700 0.073 0.000 1.014 349 T CA -0.269 61.835 62.100 0.007 0.000 1.049 349 T CB 0.966 69.927 68.868 0.155 0.000 1.001 349 T HN 0.669 nan 8.240 nan 0.000 0.525 350 R N 0.484 120.948 120.500 -0.060 0.000 2.092 350 R HA -0.067 4.515 4.340 0.403 0.000 0.231 350 R C 2.152 178.420 176.300 -0.053 0.000 1.119 350 R CA 1.390 57.370 56.100 -0.200 0.000 0.970 350 R CB -0.310 29.544 30.300 -0.742 0.000 0.864 350 R HN 0.814 nan 8.270 nan 0.000 0.440 351 E N 0.000 120.203 120.200 0.004 0.000 2.077 351 E HA -0.191 4.401 4.350 0.403 0.000 0.193 351 E C 1.458 178.143 176.600 0.141 0.000 0.989 351 E CA 1.237 57.671 56.400 0.057 0.000 0.800 351 E CB -0.350 29.395 29.700 0.075 0.000 0.746 351 E HN 0.333 nan 8.360 nan 0.000 0.452 352 F N 0.627 120.603 119.950 0.044 0.000 2.075 352 F HA -0.150 4.565 4.527 0.313 0.000 0.297 352 F C 1.781 177.623 175.800 0.071 0.000 1.113 352 F CA 1.478 59.517 58.000 0.064 0.000 1.218 352 F CB -0.619 38.424 39.000 0.072 0.000 0.984 352 F HN 0.027 nan 8.300 nan 0.000 0.472 353 L N 0.025 121.195 121.223 -0.088 0.000 2.012 353 L HA -0.223 4.359 4.340 0.403 0.000 0.210 353 L C 2.659 179.471 176.870 -0.098 0.000 1.073 353 L CA 1.750 56.492 54.840 -0.163 0.000 0.748 353 L CB -0.736 41.368 42.059 0.074 0.000 0.891 353 L HN 0.069 nan 8.230 nan 0.000 0.431 354 R N 0.111 120.600 120.500 -0.018 0.000 2.303 354 R HA -0.140 4.442 4.340 0.403 0.000 0.225 354 R C 1.970 178.256 176.300 -0.023 0.000 1.114 354 R CA 1.307 57.404 56.100 -0.006 0.000 1.007 354 R CB -0.033 30.265 30.300 -0.003 0.000 0.861 354 R HN 0.447 nan 8.270 nan 0.000 0.471 355 S N -0.904 114.764 115.700 -0.053 0.000 2.557 355 S HA 0.202 4.914 4.470 0.403 0.000 0.223 355 S C 0.534 175.091 174.600 -0.071 0.000 0.969 355 S CA -0.670 57.510 58.200 -0.033 0.000 0.927 355 S CB 0.073 63.291 63.200 0.031 0.000 0.806 355 S HN 0.090 nan 8.310 nan 0.000 0.489 356 L N 2.350 123.502 121.223 -0.118 0.000 2.466 356 L HA 0.410 4.992 4.340 0.403 0.000 0.257 356 L C 0.984 177.852 176.870 -0.004 0.000 1.189 356 L CA -0.973 53.814 54.840 -0.089 0.000 0.813 356 L CB 0.394 42.393 42.059 -0.100 0.000 1.118 356 L HN 0.359 nan 8.230 nan 0.000 0.471 357 R N 1.261 121.783 120.500 0.037 0.000 2.537 357 R HA 0.175 4.757 4.340 0.403 0.000 0.280 357 R C -0.507 175.814 176.300 0.036 0.000 1.058 357 R CA -0.482 55.643 56.100 0.042 0.000 1.057 357 R CB 0.447 30.781 30.300 0.058 0.000 0.973 357 R HN 0.422 nan 8.270 nan 0.000 0.438 358 K N 3.118 123.496 120.400 -0.036 0.000 2.440 358 K HA 0.014 4.576 4.320 0.403 0.000 0.270 358 K C -1.496 174.971 176.600 -0.221 0.000 0.980 358 K CA -1.068 55.150 56.287 -0.116 0.000 0.953 358 K CB 0.637 33.073 32.500 -0.106 0.000 0.925 358 K HN 0.607 nan 8.250 nan 0.000 0.497 359 P HA -0.031 nan 4.420 nan 0.000 0.249 359 P C 0.532 177.561 177.300 -0.451 0.000 1.229 359 P CA 0.659 63.494 63.100 -0.442 0.000 0.788 359 P CB 0.191 31.581 31.700 -0.517 0.000 1.072 360 F N 1.794 121.626 119.950 -0.197 0.000 2.365 360 F HA -0.116 4.679 4.527 0.447 0.000 0.300 360 F C 2.574 178.311 175.800 -0.105 0.000 1.090 360 F CA 1.620 59.506 58.000 -0.189 0.000 1.408 360 F CB -1.292 37.580 39.000 -0.215 0.000 1.060 360 F HN 0.046 nan 8.300 nan 0.000 0.534 361 S N -1.135 114.587 115.700 0.037 0.000 2.461 361 S HA -0.103 4.609 4.470 0.403 0.000 0.228 361 S C 1.333 175.939 174.600 0.010 0.000 1.005 361 S CA 1.032 59.240 58.200 0.013 0.000 0.942 361 S CB -0.334 62.859 63.200 -0.011 0.000 0.776 361 S HN 0.311 nan 8.310 nan 0.000 0.514 362 D N 1.040 121.427 120.400 -0.022 0.000 2.349 362 D HA 0.217 5.099 4.640 0.403 0.000 0.215 362 D C 1.557 177.858 176.300 0.001 0.000 1.016 362 D CA 0.139 54.126 54.000 -0.021 0.000 0.870 362 D CB 0.095 40.858 40.800 -0.061 0.000 0.917 362 D HN 0.513 nan 8.370 nan 0.000 0.524 363 I N -0.124 120.464 120.570 0.030 0.000 2.400 363 I HA -0.077 4.335 4.170 0.403 0.000 0.248 363 I C 1.734 177.912 176.117 0.102 0.000 1.109 363 I CA 0.759 62.112 61.300 0.089 0.000 1.425 363 I CB 0.275 38.367 38.000 0.154 0.000 1.094 363 I HN -0.195 nan 8.210 nan 0.000 0.425 364 I N 0.437 121.069 120.570 0.104 0.000 3.228 364 I HA -0.093 4.319 4.170 0.403 0.000 0.279 364 I C 2.241 178.430 176.117 0.121 0.000 1.221 364 I CA 0.308 61.649 61.300 0.067 0.000 1.458 364 I CB -0.277 37.781 38.000 0.096 0.000 1.105 364 I HN 0.222 nan 8.210 nan 0.000 0.445 365 E N 2.276 122.587 120.200 0.186 0.000 2.097 365 E HA -0.189 4.403 4.350 0.403 0.000 0.196 365 E C -0.665 176.044 176.600 0.181 0.000 1.000 365 E CA 1.986 58.538 56.400 0.254 0.000 0.804 365 E CB -1.173 28.605 29.700 0.130 0.000 0.740 365 E HN 0.247 nan 8.360 nan 0.000 0.454 366 P HA -0.146 nan 4.420 nan 0.000 0.216 366 P C 0.784 178.088 177.300 0.006 0.000 1.153 366 P CA 1.849 64.963 63.100 0.023 0.000 0.858 366 P CB 0.036 31.713 31.700 -0.037 0.000 0.789 367 K N -1.635 118.701 120.400 -0.108 0.000 2.097 367 K HA -0.082 4.480 4.320 0.403 0.000 0.206 367 K C 1.779 178.373 176.600 -0.009 0.000 1.049 367 K CA 1.274 57.457 56.287 -0.172 0.000 0.933 367 K CB -1.243 31.033 32.500 -0.373 0.000 0.717 367 K HN 0.085 nan 8.250 nan 0.000 0.442 368 F N 1.667 121.641 119.950 0.041 0.000 2.069 368 F HA -0.202 4.561 4.527 0.394 0.000 0.298 368 F C 2.055 177.901 175.800 0.076 0.000 1.113 368 F CA 1.550 59.587 58.000 0.063 0.000 1.214 368 F CB -0.508 38.518 39.000 0.044 0.000 0.978 368 F HN 0.127 nan 8.300 nan 0.000 0.474 369 E N -0.627 119.733 120.200 0.268 0.000 2.065 369 E HA -0.313 4.279 4.350 0.403 0.000 0.201 369 E C 2.110 178.807 176.600 0.161 0.000 1.016 369 E CA 1.979 58.484 56.400 0.175 0.000 0.818 369 E CB -0.623 29.158 29.700 0.136 0.000 0.749 369 E HN 0.417 nan 8.360 nan 0.000 0.453 370 F N 1.231 121.208 119.950 0.046 0.000 2.095 370 F HA -0.226 4.542 4.527 0.402 0.000 0.298 370 F C 2.248 178.103 175.800 0.092 0.000 1.104 370 F CA 1.572 59.597 58.000 0.041 0.000 1.232 370 F CB -0.397 38.583 39.000 -0.034 0.000 0.987 370 F HN -0.017 nan 8.300 nan 0.000 0.475 371 A N 0.107 123.039 122.820 0.186 0.000 1.917 371 A HA -0.186 4.376 4.320 0.403 0.000 0.219 371 A C 2.285 179.925 177.584 0.092 0.000 1.182 371 A CA 2.323 54.445 52.037 0.141 0.000 0.633 371 A CB -1.482 17.606 19.000 0.148 0.000 0.819 371 A HN 0.322 nan 8.150 nan 0.000 0.448 372 V N 0.281 120.257 119.914 0.104 0.000 2.233 372 V HA -0.328 4.035 4.120 0.403 0.000 0.247 372 V C 2.430 178.524 176.094 0.000 0.000 1.050 372 V CA 2.491 64.836 62.300 0.076 0.000 1.010 372 V CB -0.881 30.994 31.823 0.087 0.000 0.637 372 V HN 0.596 nan 8.190 nan 0.000 0.444 373 K N -0.647 119.727 120.400 -0.043 0.000 2.113 373 K HA -0.229 4.333 4.320 0.403 0.000 0.208 373 K C 2.091 178.604 176.600 -0.145 0.000 1.047 373 K CA 1.992 58.224 56.287 -0.093 0.000 0.928 373 K CB -0.429 32.008 32.500 -0.105 0.000 0.716 373 K HN 0.401 nan 8.250 nan 0.000 0.446 374 F N 2.657 122.372 119.950 -0.391 0.000 2.113 374 F HA -0.117 4.653 4.527 0.405 0.000 0.297 374 F C 1.660 177.324 175.800 -0.225 0.000 1.103 374 F CA 1.305 59.063 58.000 -0.404 0.000 1.248 374 F CB -0.133 38.532 39.000 -0.559 0.000 0.999 374 F HN 0.020 nan 8.300 nan 0.000 0.475 375 N N 0.517 119.183 118.700 -0.058 0.000 2.609 375 N HA -0.059 4.923 4.740 0.403 0.000 0.190 375 N C 1.757 177.182 175.510 -0.141 0.000 1.157 375 N CA 0.848 53.844 53.050 -0.091 0.000 0.918 375 N CB -0.342 38.160 38.487 0.025 0.000 0.978 375 N HN 0.380 nan 8.380 nan 0.000 0.448 376 A N 0.678 123.401 122.820 -0.162 0.000 2.014 376 A HA 0.017 4.579 4.320 0.403 0.000 0.218 376 A C 2.160 179.622 177.584 -0.203 0.000 1.163 376 A CA 0.491 52.443 52.037 -0.143 0.000 0.652 376 A CB -0.391 18.538 19.000 -0.119 0.000 0.808 376 A HN 0.217 nan 8.150 nan 0.000 0.449 377 L N -0.639 120.390 121.223 -0.323 0.000 2.362 377 L HA -0.077 4.505 4.340 0.403 0.000 0.219 377 L C 0.082 176.744 176.870 -0.347 0.000 1.134 377 L CA 0.591 55.200 54.840 -0.385 0.000 0.807 377 L CB -0.815 40.892 42.059 -0.587 0.000 0.927 377 L HN 0.458 nan 8.230 nan 0.000 0.447 378 E N 0.956 120.998 120.200 -0.264 0.000 2.240 378 E HA -0.204 4.388 4.350 0.403 0.000 0.194 378 E C -0.508 176.016 176.600 -0.127 0.000 1.385 378 E CA 0.044 56.352 56.400 -0.153 0.000 0.686 378 E CB -1.599 28.047 29.700 -0.089 0.000 1.125 378 E HN 0.444 nan 8.360 nan 0.000 0.359 379 L N 1.245 122.363 121.223 -0.175 0.000 2.379 379 L HA 0.378 4.960 4.340 0.403 0.000 0.269 379 L C 0.870 177.752 176.870 0.020 0.000 1.084 379 L CA -0.791 54.004 54.840 -0.074 0.000 0.802 379 L CB 0.661 42.599 42.059 -0.202 0.000 1.175 379 L HN 0.175 nan 8.230 nan 0.000 0.448 380 D N -1.182 119.262 120.400 0.073 0.000 2.487 380 D HA 0.135 5.017 4.640 0.403 0.000 0.262 380 D C 0.284 176.587 176.300 0.005 0.000 1.130 380 D CA -0.652 53.373 54.000 0.041 0.000 1.038 380 D CB 0.697 41.505 40.800 0.013 0.000 1.142 380 D HN 0.353 nan 8.370 nan 0.000 0.575 381 D N -0.429 119.986 120.400 0.025 0.000 2.123 381 D HA -0.207 4.675 4.640 0.403 0.000 0.196 381 D C 2.026 178.129 176.300 -0.328 0.000 0.992 381 D CA 2.162 56.121 54.000 -0.068 0.000 0.833 381 D CB -0.334 40.640 40.800 0.290 0.000 0.954 381 D HN 0.524 nan 8.370 nan 0.000 0.455 382 S N 1.241 116.685 115.700 -0.427 0.000 2.387 382 S HA -0.210 4.502 4.470 0.403 0.000 0.230 382 S C 1.498 175.886 174.600 -0.354 0.000 1.035 382 S CA 1.400 59.120 58.200 -0.801 0.000 1.014 382 S CB -0.231 62.556 63.200 -0.688 0.000 0.836 382 S HN 0.141 nan 8.310 nan 0.000 0.466 383 D N 2.095 122.458 120.400 -0.061 0.000 2.091 383 D HA 0.033 4.915 4.640 0.403 0.000 0.199 383 D C 2.206 178.525 176.300 0.032 0.000 0.980 383 D CA 1.176 55.226 54.000 0.084 0.000 0.831 383 D CB -0.606 40.287 40.800 0.155 0.000 0.987 383 D HN 0.379 nan 8.370 nan 0.000 0.460 384 L N 1.284 122.486 121.223 -0.036 0.000 2.021 384 L HA -0.264 4.318 4.340 0.403 0.000 0.215 384 L C 2.736 179.600 176.870 -0.009 0.000 1.074 384 L CA 1.432 56.299 54.840 0.044 0.000 0.760 384 L CB -0.705 41.355 42.059 0.002 0.000 0.889 384 L HN -0.012 nan 8.230 nan 0.000 0.433 385 A N 0.271 122.856 122.820 -0.392 0.000 1.896 385 A HA -0.252 4.310 4.320 0.403 0.000 0.220 385 A C 2.256 179.990 177.584 0.249 0.000 1.206 385 A CA 2.136 54.117 52.037 -0.093 0.000 0.647 385 A CB -0.906 18.083 19.000 -0.019 0.000 0.828 385 A HN 0.411 nan 8.150 nan 0.000 0.455 386 L N -2.607 118.706 121.223 0.149 0.000 2.093 386 L HA -0.106 4.476 4.340 0.403 0.000 0.208 386 L C 2.483 179.513 176.870 0.266 0.000 1.085 386 L CA 1.323 56.287 54.840 0.206 0.000 0.755 386 L CB -0.499 41.651 42.059 0.151 0.000 0.904 386 L HN 0.485 nan 8.230 nan 0.000 0.435 387 F N 0.951 120.971 119.950 0.117 0.000 2.095 387 F HA -0.235 4.534 4.527 0.402 0.000 0.298 387 F C 2.240 178.122 175.800 0.137 0.000 1.104 387 F CA 1.563 59.638 58.000 0.126 0.000 1.232 387 F CB -0.177 38.910 39.000 0.145 0.000 0.987 387 F HN -0.107 nan 8.300 nan 0.000 0.475 388 I N -0.178 120.489 120.570 0.161 0.000 2.394 388 I HA -0.236 4.176 4.170 0.403 0.000 0.251 388 I C 2.604 178.814 176.117 0.155 0.000 1.136 388 I CA 0.981 62.323 61.300 0.069 0.000 1.425 388 I CB -0.786 37.281 38.000 0.111 0.000 1.079 388 I HN 0.210 nan 8.210 nan 0.000 0.425 389 A N 0.821 123.817 122.820 0.293 0.000 1.908 389 A HA -0.205 4.357 4.320 0.403 0.000 0.218 389 A C 2.552 180.188 177.584 0.086 0.000 1.181 389 A CA 1.941 54.104 52.037 0.210 0.000 0.627 389 A CB -0.864 18.241 19.000 0.176 0.000 0.818 389 A HN 0.419 nan 8.150 nan 0.000 0.445 390 A N -0.120 122.731 122.820 0.051 0.000 1.902 390 A HA -0.098 4.465 4.320 0.403 0.000 0.217 390 A C 2.125 179.666 177.584 -0.071 0.000 1.181 390 A CA 1.537 53.573 52.037 -0.003 0.000 0.623 390 A CB -0.624 18.360 19.000 -0.027 0.000 0.818 390 A HN 0.503 nan 8.150 nan 0.000 0.443 391 I N -0.483 119.982 120.570 -0.176 0.000 2.264 391 I HA -0.269 4.143 4.170 0.403 0.000 0.248 391 I C 2.195 178.281 176.117 -0.051 0.000 1.111 391 I CA 1.417 62.616 61.300 -0.169 0.000 1.382 391 I CB -0.254 37.594 38.000 -0.254 0.000 1.060 391 I HN 0.323 nan 8.210 nan 0.000 0.418 392 I N -0.199 120.363 120.570 -0.013 0.000 2.406 392 I HA -0.158 4.254 4.170 0.403 0.000 0.249 392 I C 0.894 177.055 176.117 0.074 0.000 1.122 392 I CA 0.569 61.881 61.300 0.021 0.000 1.431 392 I CB 0.029 38.017 38.000 -0.020 0.000 1.087 392 I HN 0.082 nan 8.210 nan 0.000 0.424 393 L N 2.037 123.305 121.223 0.076 0.000 2.648 393 L HA 0.137 4.719 4.340 0.403 0.000 0.238 393 L C -0.130 176.789 176.870 0.082 0.000 1.316 393 L CA 0.141 55.053 54.840 0.121 0.000 1.241 393 L CB -0.405 41.734 42.059 0.133 0.000 1.499 393 L HN 0.314 nan 8.230 nan 0.000 0.411 394 C N 0.113 119.455 119.300 0.070 0.000 2.255 394 C HA 0.589 5.291 4.460 0.403 0.000 0.326 394 C C 1.850 176.866 174.990 0.043 0.000 1.258 394 C CA -0.596 58.449 59.018 0.044 0.000 1.676 394 C CB 0.426 28.183 27.740 0.028 0.000 2.314 394 C HN 0.838 nan 8.230 nan 0.000 0.509 395 G N 3.388 112.208 108.800 0.033 0.000 2.679 395 G HA2 -0.078 4.124 3.960 0.403 0.000 0.212 395 G HA3 -0.078 4.124 3.960 0.403 0.000 0.212 395 G C 0.893 175.795 174.900 0.003 0.000 1.137 395 G CA 0.530 45.644 45.100 0.023 0.000 0.787 395 G HN 0.846 nan 8.290 nan 0.000 0.534 396 D N 0.447 120.845 120.400 -0.004 0.000 2.348 396 D HA -0.002 4.880 4.640 0.403 0.000 0.216 396 D C 1.049 177.307 176.300 -0.069 0.000 0.970 396 D CA 0.212 54.196 54.000 -0.026 0.000 0.889 396 D CB 0.099 40.889 40.800 -0.018 0.000 0.912 396 D HN 0.058 nan 8.370 nan 0.000 0.524 397 R N 2.301 122.760 120.500 -0.069 0.000 2.522 397 R HA 0.119 4.701 4.340 0.403 0.000 0.284 397 R C -2.055 174.111 176.300 -0.224 0.000 1.032 397 R CA -1.383 54.614 56.100 -0.172 0.000 1.049 397 R CB -0.883 29.391 30.300 -0.045 0.000 0.956 397 R HN 0.144 nan 8.270 nan 0.000 0.422 398 P HA 0.028 nan 4.420 nan 0.000 0.271 398 P C 0.488 177.693 177.300 -0.158 0.000 1.218 398 P CA 0.180 63.106 63.100 -0.290 0.000 0.780 398 P CB 0.632 32.108 31.700 -0.373 0.000 0.901 399 G N 0.677 109.443 108.800 -0.057 0.000 2.175 399 G HA2 -0.273 3.929 3.960 0.403 0.000 0.265 399 G HA3 -0.273 3.929 3.960 0.403 0.000 0.265 399 G C -0.032 174.882 174.900 0.023 0.000 0.979 399 G CA 0.077 45.181 45.100 0.007 0.000 0.663 399 G HN 0.589 nan 8.290 nan 0.000 0.533 400 L N 0.234 121.460 121.223 0.006 0.000 2.416 400 L HA 0.639 5.221 4.340 0.403 0.000 0.272 400 L C 1.710 178.592 176.870 0.018 0.000 1.161 400 L CA 0.968 55.822 54.840 0.025 0.000 0.845 400 L CB 0.939 43.008 42.059 0.017 0.000 1.119 400 L HN 0.305 nan 8.230 nan 0.000 0.464 401 M N 3.173 122.790 119.600 0.027 0.000 2.155 401 M HA 0.033 4.755 4.480 0.403 0.000 0.258 401 M C 0.545 176.861 176.300 0.027 0.000 1.092 401 M CA 0.931 56.244 55.300 0.021 0.000 1.153 401 M CB 0.065 32.678 32.600 0.021 0.000 1.316 401 M HN 0.701 nan 8.290 nan 0.000 0.431 402 N N 1.280 120.006 118.700 0.043 0.000 3.188 402 N HA 0.127 5.109 4.740 0.403 0.000 0.279 402 N C 0.489 176.015 175.510 0.027 0.000 1.213 402 N CA -0.044 53.031 53.050 0.041 0.000 1.138 402 N CB 0.426 38.948 38.487 0.059 0.000 1.417 402 N HN 0.166 nan 8.380 nan 0.000 0.526 403 V N 3.351 123.277 119.914 0.020 0.000 2.255 403 V HA -0.152 4.210 4.120 0.403 0.000 0.247 403 V C -0.615 175.489 176.094 0.016 0.000 1.051 403 V CA 1.670 63.980 62.300 0.016 0.000 1.018 403 V CB -1.171 30.657 31.823 0.009 0.000 0.641 403 V HN 0.438 nan 8.190 nan 0.000 0.445 404 P HA -0.201 nan 4.420 nan 0.000 0.216 404 P C 1.739 179.045 177.300 0.011 0.000 1.153 404 P CA 1.529 64.636 63.100 0.011 0.000 0.858 404 P CB -0.072 31.634 31.700 0.010 0.000 0.789 405 R N -0.013 120.494 120.500 0.012 0.000 2.073 405 R HA -0.104 4.479 4.340 0.403 0.000 0.234 405 R C 1.968 178.277 176.300 0.014 0.000 1.134 405 R CA 1.745 57.850 56.100 0.008 0.000 0.952 405 R CB -1.545 28.757 30.300 0.003 0.000 0.850 405 R HN -0.015 nan 8.270 nan 0.000 0.433 406 V N 1.241 121.167 119.914 0.021 0.000 2.295 406 V HA -0.234 4.128 4.120 0.403 0.000 0.246 406 V C 2.139 178.257 176.094 0.039 0.000 1.049 406 V CA 2.299 64.621 62.300 0.038 0.000 1.024 406 V CB -0.529 31.321 31.823 0.045 0.000 0.648 406 V HN 0.444 nan 8.190 nan 0.000 0.447 407 E N 0.279 120.496 120.200 0.027 0.000 2.085 407 E HA -0.229 4.363 4.350 0.403 0.000 0.194 407 E C 2.357 178.967 176.600 0.017 0.000 0.994 407 E CA 1.341 57.755 56.400 0.024 0.000 0.801 407 E CB -0.372 29.338 29.700 0.017 0.000 0.743 407 E HN 0.605 nan 8.360 nan 0.000 0.453 408 A N 1.465 124.290 122.820 0.009 0.000 1.883 408 A HA -0.211 4.351 4.320 0.403 0.000 0.217 408 A C 2.207 179.784 177.584 -0.012 0.000 1.186 408 A CA 1.362 53.395 52.037 -0.006 0.000 0.624 408 A CB -0.696 18.299 19.000 -0.009 0.000 0.822 408 A HN 0.157 nan 8.150 nan 0.000 0.444 409 I N -0.802 119.776 120.570 0.014 0.000 2.315 409 I HA -0.285 4.127 4.170 0.403 0.000 0.248 409 I C 2.800 178.942 176.117 0.042 0.000 1.117 409 I CA 1.719 63.040 61.300 0.034 0.000 1.404 409 I CB -0.451 37.604 38.000 0.091 0.000 1.071 409 I HN 0.561 nan 8.210 nan 0.000 0.419 410 Q N 1.225 121.056 119.800 0.051 0.000 2.061 410 Q HA -0.309 4.273 4.340 0.403 0.000 0.204 410 Q C 1.812 177.836 176.000 0.040 0.000 0.984 410 Q CA 2.449 58.288 55.803 0.059 0.000 0.846 410 Q CB -0.088 28.682 28.738 0.053 0.000 0.902 410 Q HN 0.421 nan 8.270 nan 0.000 0.421 411 D N -0.748 119.661 120.400 0.015 0.000 2.104 411 D HA -0.182 4.700 4.640 0.403 0.000 0.194 411 D C 1.935 178.201 176.300 -0.057 0.000 0.994 411 D CA 2.354 56.355 54.000 0.001 0.000 0.830 411 D CB -0.158 40.635 40.800 -0.012 0.000 0.959 411 D HN 0.524 nan 8.370 nan 0.000 0.452 412 T N -1.746 112.724 114.554 -0.140 0.000 2.915 412 T HA -0.089 4.503 4.350 0.403 0.000 0.269 412 T C 2.193 176.688 174.700 -0.341 0.000 1.071 412 T CA 0.795 62.711 62.100 -0.306 0.000 1.132 412 T CB -0.540 68.044 68.868 -0.473 0.000 0.878 412 T HN 0.211 nan 8.240 nan 0.000 0.479 413 I N 0.641 121.128 120.570 -0.138 0.000 2.202 413 I HA -0.058 4.354 4.170 0.403 0.000 0.242 413 I C 2.595 178.809 176.117 0.161 0.000 1.091 413 I CA 1.164 62.542 61.300 0.130 0.000 1.368 413 I CB -0.321 37.828 38.000 0.249 0.000 1.058 413 I HN 0.235 nan 8.210 nan 0.000 0.410 414 L N 0.163 121.475 121.223 0.150 0.000 2.046 414 L HA -0.202 4.380 4.340 0.403 0.000 0.208 414 L C 2.791 179.854 176.870 0.322 0.000 1.077 414 L CA 1.406 56.419 54.840 0.289 0.000 0.747 414 L CB -0.553 41.679 42.059 0.289 0.000 0.896 414 L HN 0.200 nan 8.230 nan 0.000 0.432 415 R N -0.175 120.369 120.500 0.074 0.000 2.081 415 R HA -0.122 4.460 4.340 0.403 0.000 0.235 415 R C 2.397 178.639 176.300 -0.096 0.000 1.131 415 R CA 1.283 57.320 56.100 -0.105 0.000 0.960 415 R CB -0.467 29.668 30.300 -0.276 0.000 0.856 415 R HN 0.337 nan 8.270 nan 0.000 0.436 416 A N 1.254 124.055 122.820 -0.032 0.000 1.972 416 A HA -0.154 4.408 4.320 0.403 0.000 0.219 416 A C 2.076 179.825 177.584 0.275 0.000 1.169 416 A CA 0.988 53.082 52.037 0.095 0.000 0.635 416 A CB -0.363 18.749 19.000 0.188 0.000 0.810 416 A HN 0.218 nan 8.150 nan 0.000 0.446 417 L N 0.100 121.528 121.223 0.340 0.000 2.005 417 L HA -0.143 4.439 4.340 0.403 0.000 0.207 417 L C 2.356 179.555 176.870 0.548 0.000 1.072 417 L CA 2.687 57.802 54.840 0.459 0.000 0.744 417 L CB -0.662 41.694 42.059 0.496 0.000 0.895 417 L HN 0.619 nan 8.230 nan 0.000 0.433 418 E N -0.908 119.616 120.200 0.540 0.000 2.033 418 E HA -0.294 4.298 4.350 0.403 0.000 0.199 418 E C 2.203 178.982 176.600 0.299 0.000 1.011 418 E CA 1.908 58.422 56.400 0.190 0.000 0.815 418 E CB -0.357 29.035 29.700 -0.512 0.000 0.755 418 E HN 0.422 nan 8.360 nan 0.000 0.451 419 F N 0.621 120.590 119.950 0.032 0.000 2.120 419 F HA -0.173 4.596 4.527 0.403 0.000 0.300 419 F C 2.539 178.395 175.800 0.094 0.000 1.095 419 F CA 1.817 59.842 58.000 0.042 0.000 1.249 419 F CB -1.261 37.767 39.000 0.046 0.000 0.995 419 F HN 0.330 nan 8.300 nan 0.000 0.480 420 H N -0.133 119.097 119.070 0.268 0.000 2.387 420 H HA -0.108 4.690 4.556 0.403 0.000 0.299 420 H C 2.111 177.514 175.328 0.126 0.000 1.090 420 H CA 1.753 57.899 56.048 0.163 0.000 1.332 420 H CB -0.276 29.580 29.762 0.157 0.000 1.386 420 H HN 0.217 nan 8.280 nan 0.000 0.516 421 L N -0.144 121.175 121.223 0.161 0.000 2.027 421 L HA -0.193 4.389 4.340 0.403 0.000 0.206 421 L C 2.614 179.511 176.870 0.044 0.000 1.074 421 L CA 1.526 56.450 54.840 0.139 0.000 0.745 421 L CB -0.605 41.618 42.059 0.272 0.000 0.898 421 L HN 0.420 nan 8.230 nan 0.000 0.433 422 Q N -0.178 119.634 119.800 0.021 0.000 2.045 422 Q HA -0.247 4.335 4.340 0.403 0.000 0.206 422 Q C 2.301 178.251 176.000 -0.083 0.000 0.991 422 Q CA 2.001 57.776 55.803 -0.047 0.000 0.851 422 Q CB -0.259 28.403 28.738 -0.126 0.000 0.911 422 Q HN 0.577 nan 8.270 nan 0.000 0.418 423 A N 1.601 124.352 122.820 -0.115 0.000 1.823 423 A HA -0.242 4.320 4.320 0.403 0.000 0.214 423 A C 1.854 179.316 177.584 -0.203 0.000 1.227 423 A CA 1.563 53.516 52.037 -0.140 0.000 0.616 423 A CB -1.178 17.749 19.000 -0.121 0.000 0.874 423 A HN 0.426 nan 8.150 nan 0.000 0.455 424 N N -0.326 118.158 118.700 -0.360 0.000 2.247 424 N HA -0.175 4.807 4.740 0.403 0.000 0.189 424 N C -0.285 174.895 175.510 -0.550 0.000 1.009 424 N CA 1.126 53.880 53.050 -0.493 0.000 0.872 424 N CB -0.284 37.741 38.487 -0.769 0.000 0.980 424 N HN 0.576 nan 8.380 nan 0.000 0.436 425 H N 0.693 119.672 119.070 -0.151 0.000 2.632 425 H HA 0.219 5.017 4.556 0.403 0.000 0.258 425 H C -1.379 173.902 175.328 -0.079 0.000 1.278 425 H CA -1.569 54.419 56.048 -0.100 0.000 1.352 425 H CB 1.629 31.339 29.762 -0.087 0.000 1.418 425 H HN 0.241 nan 8.280 nan 0.000 0.513 426 P HA -0.222 nan 4.420 nan 0.000 0.224 426 P C 0.398 177.697 177.300 -0.001 0.000 0.880 426 P CA 1.041 64.134 63.100 -0.013 0.000 1.070 426 P CB 0.536 32.225 31.700 -0.018 0.000 0.652 427 D N -0.215 120.184 120.400 -0.001 0.000 2.690 427 D HA 0.343 5.225 4.640 0.403 0.000 0.236 427 D C 0.157 176.454 176.300 -0.004 0.000 1.218 427 D CA -0.041 53.956 54.000 -0.006 0.000 0.829 427 D CB -0.786 40.008 40.800 -0.011 0.000 1.009 427 D HN 0.234 nan 8.370 nan 0.000 0.482 428 A N 0.717 123.541 122.820 0.006 0.000 2.444 428 A HA 0.406 4.969 4.320 0.403 0.000 0.273 428 A C 1.527 179.101 177.584 -0.016 0.000 1.136 428 A CA 0.114 52.142 52.037 -0.015 0.000 0.799 428 A CB 0.131 19.118 19.000 -0.022 0.000 1.081 428 A HN 0.333 nan 8.150 nan 0.000 0.509 429 Q N 1.718 121.503 119.800 -0.025 0.000 1.094 429 Q HA -0.081 4.501 4.340 0.403 0.000 0.742 429 Q C 1.289 177.288 176.000 -0.002 0.000 0.940 429 Q CA 2.557 58.351 55.803 -0.015 0.000 0.858 429 Q CB -1.147 27.578 28.738 -0.021 0.000 0.917 429 Q HN 2.138 nan 8.270 nan 0.000 0.281 430 Y N -0.144 120.156 120.300 0.001 0.000 2.723 430 Y HA 0.649 5.441 4.550 0.403 0.000 0.374 430 Y C 1.344 177.262 175.900 0.031 0.000 1.062 430 Y CA 0.117 58.235 58.100 0.030 0.000 1.321 430 Y CB 0.131 38.612 38.460 0.035 0.000 1.405 430 Y HN 0.596 nan 8.280 nan 0.000 0.583 431 L N 0.653 121.887 121.223 0.018 0.000 2.046 431 L HA -0.052 4.530 4.340 0.403 0.000 0.208 431 L C 2.204 179.103 176.870 0.048 0.000 1.077 431 L CA 2.140 56.967 54.840 -0.022 0.000 0.747 431 L CB -1.056 40.950 42.059 -0.090 0.000 0.896 431 L HN 0.656 nan 8.230 nan 0.000 0.432 432 F N 0.929 120.884 119.950 0.009 0.000 2.069 432 F HA -0.149 4.621 4.527 0.405 0.000 0.298 432 F C -0.448 175.394 175.800 0.070 0.000 1.113 432 F CA 1.845 59.881 58.000 0.059 0.000 1.214 432 F CB -1.458 37.590 39.000 0.081 0.000 0.978 432 F HN 0.157 nan 8.300 nan 0.000 0.474 433 P HA -0.097 nan 4.420 nan 0.000 0.221 433 P C 1.594 178.912 177.300 0.029 0.000 1.150 433 P CA 2.641 65.809 63.100 0.112 0.000 0.800 433 P CB -0.286 31.497 31.700 0.139 0.000 0.787 434 K N 0.506 120.912 120.400 0.010 0.000 1.991 434 K HA -0.160 4.402 4.320 0.403 0.000 0.212 434 K C 2.040 178.635 176.600 -0.008 0.000 1.049 434 K CA 1.852 58.129 56.287 -0.018 0.000 0.932 434 K CB -1.963 30.495 32.500 -0.069 0.000 0.717 434 K HN 0.116 nan 8.250 nan 0.000 0.441 435 L N 0.188 121.380 121.223 -0.051 0.000 2.042 435 L HA -0.167 4.415 4.340 0.403 0.000 0.210 435 L C 2.868 179.841 176.870 0.173 0.000 1.076 435 L CA 1.277 56.139 54.840 0.037 0.000 0.749 435 L CB -0.585 41.448 42.059 -0.043 0.000 0.893 435 L HN 0.310 nan 8.230 nan 0.000 0.432 436 L N -0.584 120.639 121.223 -0.001 0.000 2.079 436 L HA -0.251 4.331 4.340 0.403 0.000 0.210 436 L C 2.696 179.624 176.870 0.096 0.000 1.081 436 L CA 1.132 55.984 54.840 0.020 0.000 0.752 436 L CB -0.394 41.642 42.059 -0.038 0.000 0.896 436 L HN 0.304 nan 8.230 nan 0.000 0.433 437 Q N 0.142 120.001 119.800 0.098 0.000 2.119 437 Q HA -0.160 4.422 4.340 0.403 0.000 0.201 437 Q C 2.123 178.234 176.000 0.186 0.000 0.972 437 Q CA 1.432 57.305 55.803 0.116 0.000 0.847 437 Q CB 0.070 28.862 28.738 0.089 0.000 0.903 437 Q HN 0.143 nan 8.270 nan 0.000 0.433 438 K N -0.228 120.326 120.400 0.256 0.000 2.097 438 K HA -0.078 4.484 4.320 0.403 0.000 0.206 438 K C 2.031 178.897 176.600 0.444 0.000 1.049 438 K CA 1.368 57.912 56.287 0.427 0.000 0.933 438 K CB -0.277 32.557 32.500 0.556 0.000 0.717 438 K HN 0.386 nan 8.250 nan 0.000 0.442 439 M N 0.111 119.925 119.600 0.356 0.000 2.159 439 M HA -0.142 4.580 4.480 0.403 0.000 0.263 439 M C 2.302 178.669 176.300 0.112 0.000 1.063 439 M CA 1.612 57.014 55.300 0.170 0.000 1.110 439 M CB -0.331 32.301 32.600 0.053 0.000 1.374 439 M HN 0.122 nan 8.290 nan 0.000 0.411 440 A N 0.560 123.454 122.820 0.123 0.000 1.902 440 A HA -0.183 4.379 4.320 0.403 0.000 0.217 440 A C 1.686 179.330 177.584 0.099 0.000 1.181 440 A CA 1.924 54.015 52.037 0.091 0.000 0.623 440 A CB -0.705 18.347 19.000 0.087 0.000 0.818 440 A HN 0.420 nan 8.150 nan 0.000 0.443 441 D N 0.360 120.852 120.400 0.154 0.000 2.084 441 D HA -0.148 4.735 4.640 0.403 0.000 0.194 441 D C 1.959 178.295 176.300 0.060 0.000 0.990 441 D CA 1.130 55.228 54.000 0.164 0.000 0.826 441 D CB -0.595 40.402 40.800 0.328 0.000 0.971 441 D HN 0.432 nan 8.370 nan 0.000 0.453 442 L N 0.475 121.704 121.223 0.010 0.000 2.081 442 L HA -0.209 4.373 4.340 0.403 0.000 0.212 442 L C 2.700 179.537 176.870 -0.056 0.000 1.080 442 L CA 1.117 55.852 54.840 -0.175 0.000 0.754 442 L CB -0.294 41.676 42.059 -0.148 0.000 0.893 442 L HN 0.002 nan 8.230 nan 0.000 0.433 443 R N -0.238 120.265 120.500 0.005 0.000 2.096 443 R HA -0.253 4.329 4.340 0.403 0.000 0.235 443 R C 2.339 178.662 176.300 0.038 0.000 1.127 443 R CA 1.819 57.938 56.100 0.032 0.000 0.968 443 R CB -0.073 30.248 30.300 0.035 0.000 0.861 443 R HN 0.262 nan 8.270 nan 0.000 0.440 444 Q N 0.587 120.404 119.800 0.028 0.000 2.046 444 Q HA -0.143 4.439 4.340 0.403 0.000 0.200 444 Q C 1.957 177.964 176.000 0.013 0.000 0.975 444 Q CA 1.534 57.354 55.803 0.028 0.000 0.836 444 Q CB -0.446 28.314 28.738 0.036 0.000 0.896 444 Q HN 0.356 nan 8.270 nan 0.000 0.428 445 L N -0.345 120.858 121.223 -0.033 0.000 2.013 445 L HA -0.164 4.418 4.340 0.403 0.000 0.212 445 L C 2.148 179.005 176.870 -0.021 0.000 1.073 445 L CA 1.846 56.629 54.840 -0.096 0.000 0.753 445 L CB -0.832 41.055 42.059 -0.288 0.000 0.890 445 L HN 0.198 nan 8.230 nan 0.000 0.432 446 V N -0.871 119.083 119.914 0.067 0.000 2.343 446 V HA -0.294 4.068 4.120 0.403 0.000 0.247 446 V C 2.485 178.695 176.094 0.194 0.000 1.051 446 V CA 2.155 64.589 62.300 0.224 0.000 1.036 446 V CB -0.988 30.984 31.823 0.248 0.000 0.654 446 V HN 0.570 nan 8.190 nan 0.000 0.451 447 T N -0.087 114.537 114.554 0.117 0.000 2.720 447 T HA -0.238 4.354 4.350 0.403 0.000 0.268 447 T C 1.776 176.511 174.700 0.057 0.000 1.037 447 T CA 1.940 64.093 62.100 0.089 0.000 1.144 447 T CB -0.263 68.641 68.868 0.059 0.000 0.864 447 T HN 0.644 nan 8.240 nan 0.000 0.444 448 E N -0.210 120.016 120.200 0.043 0.000 2.106 448 E HA -0.152 4.440 4.350 0.403 0.000 0.192 448 E C 2.094 178.697 176.600 0.005 0.000 0.984 448 E CA 0.976 57.383 56.400 0.011 0.000 0.806 448 E CB -0.197 29.504 29.700 0.002 0.000 0.750 448 E HN 0.585 nan 8.360 nan 0.000 0.458 449 H N 0.848 119.891 119.070 -0.044 0.000 2.387 449 H HA -0.005 4.790 4.556 0.399 0.000 0.299 449 H C 1.880 177.147 175.328 -0.101 0.000 1.090 449 H CA 1.646 57.665 56.048 -0.050 0.000 1.332 449 H CB -0.051 29.731 29.762 0.034 0.000 1.386 449 H HN 0.146 nan 8.280 nan 0.000 0.516 450 A N 0.520 123.275 122.820 -0.108 0.000 2.015 450 A HA -0.147 4.415 4.320 0.403 0.000 0.219 450 A C 2.201 179.633 177.584 -0.253 0.000 1.163 450 A CA 1.262 53.140 52.037 -0.265 0.000 0.646 450 A CB -0.259 18.752 19.000 0.018 0.000 0.806 450 A HN 0.536 nan 8.150 nan 0.000 0.448 451 Q N -0.425 119.281 119.800 -0.157 0.000 1.993 451 Q HA -0.149 4.433 4.340 0.403 0.000 0.202 451 Q C 2.240 178.126 176.000 -0.190 0.000 0.984 451 Q CA 1.647 57.370 55.803 -0.134 0.000 0.837 451 Q CB -0.506 28.181 28.738 -0.085 0.000 0.902 451 Q HN 0.732 nan 8.270 nan 0.000 0.423 452 M N -0.010 119.458 119.600 -0.219 0.000 2.106 452 M HA -0.183 4.539 4.480 0.403 0.000 0.259 452 M C 2.123 178.241 176.300 -0.304 0.000 1.068 452 M CA 1.261 56.413 55.300 -0.247 0.000 1.100 452 M CB -0.298 32.158 32.600 -0.240 0.000 1.351 452 M HN 0.186 nan 8.290 nan 0.000 0.404 453 M N -0.116 119.242 119.600 -0.404 0.000 2.229 453 M HA -0.143 4.579 4.480 0.403 0.000 0.264 453 M C 2.705 178.833 176.300 -0.287 0.000 1.063 453 M CA 2.080 57.142 55.300 -0.398 0.000 1.114 453 M CB -1.936 30.262 32.600 -0.670 0.000 1.387 453 M HN 0.478 nan 8.290 nan 0.000 0.420 454 Q N 0.649 120.297 119.800 -0.253 0.000 2.050 454 Q HA -0.138 4.444 4.340 0.403 0.000 0.202 454 Q C 2.222 178.137 176.000 -0.141 0.000 0.980 454 Q CA 1.516 57.222 55.803 -0.160 0.000 0.840 454 Q CB -0.748 27.917 28.738 -0.121 0.000 0.898 454 Q HN 0.409 nan 8.270 nan 0.000 0.424 455 R N 0.202 120.604 120.500 -0.163 0.000 2.096 455 R HA -0.041 4.541 4.340 0.403 0.000 0.229 455 R C 2.433 178.623 176.300 -0.182 0.000 1.134 455 R CA 1.697 57.701 56.100 -0.160 0.000 0.917 455 R CB -1.043 29.151 30.300 -0.176 0.000 0.832 455 R HN 0.671 nan 8.270 nan 0.000 0.430 456 I N 1.065 121.487 120.570 -0.246 0.000 2.185 456 I HA -0.359 4.053 4.170 0.403 0.000 0.246 456 I C 2.655 178.667 176.117 -0.175 0.000 1.088 456 I CA 1.557 62.679 61.300 -0.297 0.000 1.347 456 I CB -0.382 37.365 38.000 -0.421 0.000 1.041 456 I HN 0.244 nan 8.210 nan 0.000 0.415 457 K N 0.958 121.289 120.400 -0.115 0.000 2.063 457 K HA -0.217 4.345 4.320 0.403 0.000 0.208 457 K C 2.214 178.789 176.600 -0.042 0.000 1.048 457 K CA 1.375 57.637 56.287 -0.041 0.000 0.928 457 K CB 0.123 32.606 32.500 -0.029 0.000 0.713 457 K HN 0.117 nan 8.250 nan 0.000 0.442 458 K N -0.097 120.263 120.400 -0.067 0.000 1.967 458 K HA -0.096 4.466 4.320 0.403 0.000 0.212 458 K C 2.415 178.978 176.600 -0.063 0.000 1.044 458 K CA 2.070 58.323 56.287 -0.056 0.000 0.942 458 K CB -1.019 31.443 32.500 -0.063 0.000 0.726 458 K HN 0.436 nan 8.250 nan 0.000 0.440 459 T N 0.364 114.862 114.554 -0.093 0.000 2.881 459 T HA -0.087 4.505 4.350 0.403 0.000 0.270 459 T C 0.778 175.423 174.700 -0.091 0.000 1.068 459 T CA 0.927 62.969 62.100 -0.097 0.000 1.131 459 T CB -0.008 68.781 68.868 -0.132 0.000 0.871 459 T HN -0.000 nan 8.240 nan 0.000 0.479 460 E N 2.496 122.635 120.200 -0.101 0.000 2.427 460 E HA 0.176 4.768 4.350 0.403 0.000 0.259 460 E C 1.516 178.117 176.600 0.003 0.000 1.267 460 E CA 0.152 56.519 56.400 -0.055 0.000 1.425 460 E CB 0.151 29.801 29.700 -0.084 0.000 1.482 460 E HN 0.782 nan 8.360 nan 0.000 0.460 461 T N -2.141 112.414 114.554 0.001 0.000 2.778 461 T HA -0.273 4.319 4.350 0.403 0.000 0.269 461 T C 1.714 176.442 174.700 0.047 0.000 1.050 461 T CA 1.447 63.560 62.100 0.021 0.000 1.137 461 T CB 0.147 69.022 68.868 0.011 0.000 0.860 461 T HN 0.207 nan 8.240 nan 0.000 0.468 462 E N 2.408 122.636 120.200 0.047 0.000 2.021 462 E HA -0.109 4.483 4.350 0.403 0.000 0.200 462 E C 1.047 177.714 176.600 0.112 0.000 1.015 462 E CA 1.665 58.104 56.400 0.065 0.000 0.824 462 E CB -0.935 28.796 29.700 0.051 0.000 0.762 462 E HN 0.773 nan 8.360 nan 0.000 0.454 463 T N 0.129 114.763 114.554 0.133 0.000 2.902 463 T HA 0.211 4.803 4.350 0.403 0.000 0.301 463 T C 0.357 175.225 174.700 0.281 0.000 1.012 463 T CA -0.098 62.130 62.100 0.215 0.000 1.151 463 T CB 0.833 69.808 68.868 0.178 0.000 0.946 463 T HN 0.255 nan 8.240 nan 0.000 0.542 464 S N 3.293 119.233 115.700 0.401 0.000 2.652 464 S HA 0.625 5.337 4.470 0.403 0.000 0.270 464 S C -0.525 174.288 174.600 0.355 0.000 1.243 464 S CA -1.126 57.255 58.200 0.302 0.000 0.999 464 S CB 1.009 64.322 63.200 0.188 0.000 0.973 464 S HN 0.803 nan 8.310 nan 0.000 0.544 465 L N 1.606 122.966 121.223 0.228 0.000 2.381 465 L HA 0.436 5.018 4.340 0.403 0.000 0.274 465 L C -0.435 176.534 176.870 0.166 0.000 0.988 465 L CA -0.575 54.397 54.840 0.220 0.000 0.824 465 L CB 1.376 43.557 42.059 0.204 0.000 1.263 465 L HN 1.010 nan 8.230 nan 0.000 0.410 466 H N 6.799 125.909 119.070 0.065 0.000 3.034 466 H HA 0.099 4.895 4.556 0.401 0.000 0.324 466 H C -1.580 173.769 175.328 0.035 0.000 1.015 466 H CA -0.211 55.852 56.048 0.026 0.000 1.429 466 H CB 1.056 30.819 29.762 0.000 0.000 1.429 466 H HN 0.529 nan 8.280 nan 0.000 0.585 467 P HA -0.287 nan 4.420 nan 0.000 0.217 467 P C 1.648 179.025 177.300 0.127 0.000 1.158 467 P CA 1.096 64.171 63.100 -0.041 0.000 0.887 467 P CB 0.236 31.834 31.700 -0.171 0.000 0.792 468 L N -0.701 120.727 121.223 0.342 0.000 2.046 468 L HA -0.119 4.463 4.340 0.403 0.000 0.208 468 L C 2.658 179.607 176.870 0.131 0.000 1.077 468 L CA 1.637 56.608 54.840 0.218 0.000 0.747 468 L CB -1.374 40.803 42.059 0.197 0.000 0.896 468 L HN -0.164 nan 8.230 nan 0.000 0.432 469 L N -1.306 120.033 121.223 0.193 0.000 2.093 469 L HA -0.207 4.375 4.340 0.403 0.000 0.208 469 L C 2.592 179.564 176.870 0.170 0.000 1.085 469 L CA 1.123 56.051 54.840 0.146 0.000 0.755 469 L CB -0.616 41.567 42.059 0.206 0.000 0.904 469 L HN 0.391 nan 8.230 nan 0.000 0.435 470 Q N -0.257 119.645 119.800 0.169 0.000 2.050 470 Q HA -0.208 4.374 4.340 0.403 0.000 0.202 470 Q C 2.217 178.270 176.000 0.089 0.000 0.980 470 Q CA 1.270 57.158 55.803 0.142 0.000 0.840 470 Q CB -0.024 28.775 28.738 0.102 0.000 0.898 470 Q HN 0.382 nan 8.270 nan 0.000 0.424 471 E N 0.665 120.894 120.200 0.048 0.000 2.085 471 E HA -0.179 4.413 4.350 0.403 0.000 0.194 471 E C 1.998 178.566 176.600 -0.053 0.000 0.994 471 E CA 0.937 57.338 56.400 0.002 0.000 0.801 471 E CB -0.223 29.474 29.700 -0.006 0.000 0.743 471 E HN 0.416 nan 8.360 nan 0.000 0.453 472 I N -0.011 120.497 120.570 -0.102 0.000 2.099 472 I HA -0.304 4.108 4.170 0.403 0.000 0.239 472 I C 2.091 178.047 176.117 -0.268 0.000 1.066 472 I CA 1.349 62.494 61.300 -0.259 0.000 1.324 472 I CB -0.388 37.398 38.000 -0.356 0.000 1.037 472 I HN 0.092 nan 8.210 nan 0.000 0.401 473 Y N 0.876 121.154 120.300 -0.037 0.000 2.616 473 Y HA -0.117 4.674 4.550 0.400 0.000 0.296 473 Y C 2.208 178.101 175.900 -0.011 0.000 1.154 473 Y CA 0.438 58.517 58.100 -0.034 0.000 1.325 473 Y CB -0.747 37.693 38.460 -0.034 0.000 1.007 473 Y HN 0.106 nan 8.280 nan 0.000 0.542 474 K N 0.797 121.260 120.400 0.105 0.000 2.108 474 K HA -0.354 4.208 4.320 0.403 0.000 0.219 474 K C 1.445 178.092 176.600 0.078 0.000 1.054 474 K CA 2.425 58.757 56.287 0.076 0.000 0.945 474 K CB -0.248 32.275 32.500 0.038 0.000 0.728 474 K HN 0.210 nan 8.250 nan 0.000 0.462 475 D N 0.210 120.663 120.400 0.088 0.000 2.370 475 D HA -0.243 4.639 4.640 0.403 0.000 0.190 475 D C 1.242 177.585 176.300 0.072 0.000 1.019 475 D CA 2.094 56.151 54.000 0.095 0.000 0.869 475 D CB -0.284 40.600 40.800 0.140 0.000 0.944 475 D HN 0.410 nan 8.370 nan 0.000 0.456 476 M N 0.000 119.643 119.600 0.071 0.000 2.572 476 M HA 0.000 4.722 4.480 0.403 0.000 0.227 476 M CA 0.000 55.325 55.300 0.042 0.000 0.988 476 M CB 0.000 32.618 32.600 0.030 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411