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 2zk0_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LXGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITXXXXXSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXH PLLQEIYKD 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 207 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 208 S N 0.626 116.320 115.700 -0.009 0.000 2.377 208 S HA -0.268 4.202 4.470 0.000 0.000 0.224 208 S C 1.960 176.556 174.600 -0.006 0.000 1.042 208 S CA 2.404 60.596 58.200 -0.012 0.000 1.086 208 S CB -0.951 62.241 63.200 -0.014 0.000 0.995 208 S HN 0.716 nan 8.310 nan 0.000 0.428 209 A N 2.818 125.636 122.820 -0.004 0.000 1.900 209 A HA -0.386 3.934 4.320 0.000 0.000 0.225 209 A C 2.080 179.667 177.584 0.005 0.000 1.414 209 A CA 2.587 54.624 52.037 0.001 0.000 0.702 209 A CB -1.786 17.215 19.000 0.002 0.000 0.845 209 A HN 0.688 nan 8.150 nan 0.000 0.478 210 D N -0.366 120.036 120.400 0.003 0.000 2.149 210 D HA -0.167 4.473 4.640 0.000 0.000 0.194 210 D C 1.896 178.202 176.300 0.010 0.000 1.001 210 D CA 1.821 55.824 54.000 0.004 0.000 0.849 210 D CB -0.196 40.605 40.800 0.001 0.000 0.939 210 D HN 0.525 nan 8.370 nan 0.000 0.449 211 L N -0.068 121.159 121.223 0.008 0.000 2.109 211 L HA -0.065 4.275 4.340 0.000 0.000 0.207 211 L C 2.820 179.703 176.870 0.023 0.000 1.086 211 L CA 0.539 55.387 54.840 0.013 0.000 0.760 211 L CB -0.273 41.786 42.059 -0.001 0.000 0.910 211 L HN -0.109 nan 8.230 nan 0.000 0.437 212 R N 0.381 120.891 120.500 0.016 0.000 2.075 212 R HA -0.036 4.304 4.340 0.000 0.000 0.232 212 R C 2.376 178.703 176.300 0.045 0.000 1.126 212 R CA 1.402 57.515 56.100 0.021 0.000 0.963 212 R CB -0.888 29.416 30.300 0.008 0.000 0.858 212 R HN 0.332 nan 8.270 nan 0.000 0.435 213 A N 1.611 124.457 122.820 0.042 0.000 1.892 213 A HA -0.198 4.122 4.320 0.000 0.000 0.218 213 A C 2.186 179.826 177.584 0.093 0.000 1.188 213 A CA 1.588 53.660 52.037 0.058 0.000 0.631 213 A CB -0.697 18.322 19.000 0.031 0.000 0.822 213 A HN 0.253 nan 8.150 nan 0.000 0.447 214 L N -0.338 120.928 121.223 0.072 0.000 2.083 214 L HA -0.059 4.281 4.340 0.000 0.000 0.209 214 L C 2.575 179.544 176.870 0.166 0.000 1.083 214 L CA 2.247 57.148 54.840 0.101 0.000 0.752 214 L CB -0.880 41.218 42.059 0.065 0.000 0.899 214 L HN 0.351 nan 8.230 nan 0.000 0.433 215 A N -0.740 122.155 122.820 0.125 0.000 1.898 215 A HA -0.177 4.143 4.320 0.000 0.000 0.216 215 A C 2.381 180.066 177.584 0.168 0.000 1.181 215 A CA 1.625 53.738 52.037 0.126 0.000 0.620 215 A CB -0.594 18.444 19.000 0.063 0.000 0.819 215 A HN 0.359 nan 8.150 nan 0.000 0.442 216 K N -0.486 120.009 120.400 0.159 0.000 2.057 216 K HA -0.181 4.139 4.320 0.000 0.000 0.207 216 K C 1.993 178.751 176.600 0.264 0.000 1.049 216 K CA 1.728 58.135 56.287 0.199 0.000 0.931 216 K CB -0.696 31.893 32.500 0.148 0.000 0.714 216 K HN 0.768 nan 8.250 nan 0.000 0.440 217 H N 0.751 119.908 119.070 0.145 0.000 2.290 217 H HA -0.106 4.450 4.556 0.001 0.000 0.298 217 H C 2.170 177.603 175.328 0.175 0.000 1.087 217 H CA 1.997 58.123 56.048 0.129 0.000 1.291 217 H CB -0.073 29.738 29.762 0.083 0.000 1.369 217 H HN 0.087 nan 8.280 nan 0.000 0.492 218 L N -0.202 121.163 121.223 0.236 0.000 2.079 218 L HA -0.232 4.108 4.340 0.000 0.000 0.210 218 L C 2.684 179.777 176.870 0.372 0.000 1.081 218 L CA 1.419 56.429 54.840 0.283 0.000 0.752 218 L CB -0.760 41.501 42.059 0.337 0.000 0.896 218 L HN 0.287 nan 8.230 nan 0.000 0.433 219 Y N 1.474 121.874 120.300 0.166 0.000 2.036 219 Y HA -0.316 4.234 4.550 -0.000 0.000 0.273 219 Y C 2.450 178.463 175.900 0.189 0.000 1.135 219 Y CA 1.809 59.996 58.100 0.146 0.000 1.106 219 Y CB -0.543 37.967 38.460 0.082 0.000 0.976 219 Y HN 0.203 nan 8.280 nan 0.000 0.483 220 D N -0.640 119.773 120.400 0.020 0.000 2.149 220 D HA -0.244 4.396 4.640 0.000 0.000 0.194 220 D C 2.408 178.662 176.300 -0.078 0.000 1.001 220 D CA 1.824 55.762 54.000 -0.105 0.000 0.849 220 D CB -0.650 40.144 40.800 -0.009 0.000 0.939 220 D HN 0.402 nan 8.370 nan 0.000 0.449 221 S N -0.681 115.007 115.700 -0.020 0.000 2.383 221 S HA -0.210 4.261 4.470 0.000 0.000 0.227 221 S C 2.018 176.759 174.600 0.235 0.000 1.026 221 S CA 0.738 58.965 58.200 0.046 0.000 0.981 221 S CB -0.380 62.799 63.200 -0.034 0.000 0.818 221 S HN 0.380 nan 8.310 nan 0.000 0.472 222 Y N 1.244 121.630 120.300 0.143 0.000 2.242 222 Y HA 0.027 4.577 4.550 0.000 0.000 0.291 222 Y C 1.879 177.761 175.900 -0.029 0.000 1.137 222 Y CA 1.347 59.430 58.100 -0.028 0.000 1.181 222 Y CB -0.186 38.216 38.460 -0.096 0.000 0.989 222 Y HN 0.245 nan 8.280 nan 0.000 0.527 223 I N 0.969 121.506 120.570 -0.055 0.000 2.315 223 I HA -0.231 3.939 4.170 0.000 0.000 0.248 223 I C 2.346 178.371 176.117 -0.153 0.000 1.117 223 I CA 1.449 62.650 61.300 -0.166 0.000 1.404 223 I CB -1.026 36.813 38.000 -0.269 0.000 1.071 223 I HN 0.309 nan 8.210 nan 0.000 0.419 224 K N 0.680 121.001 120.400 -0.131 0.000 2.062 224 K HA -0.079 4.241 4.320 0.000 0.000 0.205 224 K C 2.139 178.621 176.600 -0.196 0.000 1.051 224 K CA 1.354 57.563 56.287 -0.129 0.000 0.941 224 K CB 0.212 32.654 32.500 -0.096 0.000 0.719 224 K HN 0.110 nan 8.250 nan 0.000 0.440 225 S N 0.021 115.551 115.700 -0.283 0.000 2.428 225 S HA 0.028 4.498 4.470 0.000 0.000 0.230 225 S C -0.051 174.045 174.600 -0.840 0.000 1.014 225 S CA 0.597 58.471 58.200 -0.544 0.000 0.957 225 S CB -0.024 62.793 63.200 -0.638 0.000 0.784 225 S HN 0.129 nan 8.310 nan 0.000 0.499 226 F N 0.861 120.621 119.950 -0.316 0.000 2.427 226 F HA 0.421 4.948 4.527 -0.000 0.000 0.348 226 F C -1.952 173.694 175.800 -0.257 0.000 1.125 226 F CA -2.515 55.278 58.000 -0.345 0.000 0.989 226 F CB 1.262 39.902 39.000 -0.599 0.000 1.165 226 F HN -0.137 nan 8.300 nan 0.000 0.442 227 P HA -0.122 nan 4.420 nan 0.000 0.210 227 P C 0.310 177.609 177.300 -0.002 0.000 1.191 227 P CA 0.897 63.986 63.100 -0.017 0.000 0.917 227 P CB 0.448 32.143 31.700 -0.008 0.000 0.778 228 L N 1.120 122.352 121.223 0.015 0.000 2.385 228 L HA 0.138 4.478 4.340 0.000 0.000 0.285 228 L C 0.491 177.363 176.870 0.002 0.000 1.125 228 L CA -0.390 54.461 54.840 0.018 0.000 0.890 228 L CB -0.245 41.832 42.059 0.029 0.000 1.251 228 L HN 0.152 nan 8.230 nan 0.000 0.445 229 T N -0.116 114.450 114.554 0.020 0.000 2.788 229 T HA 0.112 4.462 4.350 0.000 0.000 0.280 229 T C 1.036 175.794 174.700 0.096 0.000 0.984 229 T CA -0.616 61.518 62.100 0.057 0.000 0.972 229 T CB 1.563 70.499 68.868 0.113 0.000 1.039 229 T HN 0.551 nan 8.240 nan 0.000 0.530 230 K N 0.042 120.533 120.400 0.153 0.000 2.097 230 K HA -0.013 4.307 4.320 0.000 0.000 0.205 230 K C 2.425 179.088 176.600 0.105 0.000 1.050 230 K CA 1.000 57.363 56.287 0.125 0.000 0.938 230 K CB -0.774 31.809 32.500 0.138 0.000 0.718 230 K HN 0.706 nan 8.250 nan 0.000 0.442 231 A N 1.825 124.716 122.820 0.118 0.000 1.865 231 A HA -0.212 4.108 4.320 0.000 0.000 0.217 231 A C 1.915 179.543 177.584 0.074 0.000 1.191 231 A CA 1.828 53.921 52.037 0.094 0.000 0.623 231 A CB -0.414 18.651 19.000 0.109 0.000 0.826 231 A HN 0.302 nan 8.150 nan 0.000 0.444 232 K N -0.371 120.074 120.400 0.074 0.000 2.002 232 K HA -0.086 4.234 4.320 0.000 0.000 0.209 232 K C 2.356 178.992 176.600 0.060 0.000 1.048 232 K CA 1.224 57.546 56.287 0.059 0.000 0.930 232 K CB -0.416 32.115 32.500 0.053 0.000 0.714 232 K HN 0.432 nan 8.250 nan 0.000 0.438 233 A N 1.862 124.723 122.820 0.069 0.000 1.908 233 A HA -0.197 4.123 4.320 0.000 0.000 0.218 233 A C 2.103 179.732 177.584 0.075 0.000 1.181 233 A CA 1.406 53.490 52.037 0.078 0.000 0.627 233 A CB -0.357 18.694 19.000 0.086 0.000 0.818 233 A HN 0.135 nan 8.150 nan 0.000 0.445 234 R N -0.481 120.059 120.500 0.067 0.000 2.073 234 R HA -0.059 4.281 4.340 0.000 0.000 0.234 234 R C 2.495 178.817 176.300 0.038 0.000 1.134 234 R CA 1.451 57.584 56.100 0.055 0.000 0.952 234 R CB -1.341 28.989 30.300 0.050 0.000 0.850 234 R HN 0.533 nan 8.270 nan 0.000 0.433 235 A N 1.297 124.139 122.820 0.037 0.000 1.908 235 A HA -0.159 4.161 4.320 0.000 0.000 0.218 235 A C 2.354 179.947 177.584 0.016 0.000 1.181 235 A CA 1.423 53.475 52.037 0.024 0.000 0.627 235 A CB -0.572 18.445 19.000 0.028 0.000 0.818 235 A HN 0.213 nan 8.150 nan 0.000 0.445 236 I N -0.387 120.198 120.570 0.026 0.000 2.142 236 I HA -0.158 4.012 4.170 0.000 0.000 0.240 236 I C 1.225 177.335 176.117 -0.012 0.000 1.078 236 I CA 0.453 61.764 61.300 0.018 0.000 1.343 236 I CB -0.438 37.590 38.000 0.048 0.000 1.046 236 I HN 0.248 nan 8.210 nan 0.000 0.405 240 K N 0.497 120.888 120.400 -0.015 0.000 2.217 240 K HA 0.419 4.739 4.320 0.000 0.000 0.186 240 K C 1.376 177.967 176.600 -0.015 0.000 1.082 240 K CA 1.223 57.500 56.287 -0.017 0.000 1.075 240 K CB -0.520 31.974 32.500 -0.011 0.000 1.448 240 K HN 0.802 nan 8.250 nan 0.000 0.464 241 T N 1.078 115.628 114.554 -0.006 0.000 3.639 241 T HA -0.147 4.203 4.350 0.000 0.000 0.386 241 T C -0.705 173.992 174.700 -0.006 0.000 0.764 241 T CA 1.066 63.165 62.100 -0.002 0.000 1.954 241 T CB -2.184 66.688 68.868 0.005 0.000 1.755 241 T HN 0.614 nan 8.240 nan 0.000 0.715 242 T N 1.066 115.614 114.554 -0.011 0.000 2.776 242 T HA 0.498 4.848 4.350 0.000 0.000 0.292 242 T C 0.378 175.075 174.700 -0.006 0.000 0.921 242 T CA -0.157 61.934 62.100 -0.014 0.000 1.038 242 T CB 0.654 69.510 68.868 -0.020 0.000 0.910 242 T HN 0.604 nan 8.240 nan 0.000 0.536 243 D N 2.381 122.780 120.400 -0.001 0.000 4.090 243 D HA -0.062 4.578 4.640 0.000 0.000 0.202 243 D C 0.131 176.438 176.300 0.012 0.000 0.953 243 D CA -0.587 53.416 54.000 0.005 0.000 0.737 243 D CB -0.965 39.839 40.800 0.006 0.000 1.711 243 D HN 0.794 nan 8.370 nan 0.000 0.406 244 K N -0.671 119.737 120.400 0.013 0.000 3.148 244 K HA 0.063 4.383 4.320 0.000 0.000 0.107 244 K C -0.658 175.959 176.600 0.028 0.000 0.961 244 K CA -0.430 55.872 56.287 0.025 0.000 1.018 244 K CB -0.651 31.865 32.500 0.027 0.000 0.730 244 K HN -0.083 nan 8.250 nan 0.000 0.340 245 S N 3.312 119.019 115.700 0.012 0.000 2.599 245 S HA 0.046 4.516 4.470 0.000 0.000 0.303 245 S C -1.926 172.694 174.600 0.034 0.000 1.267 245 S CA -0.175 58.023 58.200 -0.002 0.000 1.055 245 S CB -0.019 63.162 63.200 -0.031 0.000 0.790 245 S HN 0.239 nan 8.310 nan 0.000 0.500 246 P HA 0.132 nan 4.420 nan 0.000 0.271 246 P C -0.422 176.968 177.300 0.150 0.000 1.233 246 P CA -0.452 62.722 63.100 0.124 0.000 0.789 246 P CB 0.343 32.133 31.700 0.150 0.000 0.951 247 F N 2.107 122.127 119.950 0.116 0.000 2.472 247 F HA 0.215 4.742 4.527 0.000 0.000 0.364 247 F C -0.337 175.571 175.800 0.180 0.000 1.090 247 F CA -0.344 57.730 58.000 0.122 0.000 1.188 247 F CB 0.279 39.342 39.000 0.105 0.000 1.105 247 F HN -0.070 nan 8.300 nan 0.000 0.536 248 V N 8.521 128.127 119.914 -0.514 0.000 2.455 248 V HA 0.141 4.261 4.120 0.000 0.000 0.273 248 V C 0.412 176.377 176.094 -0.216 0.000 1.045 248 V CA -0.352 61.869 62.300 -0.132 0.000 0.976 248 V CB 0.611 32.463 31.823 0.048 0.000 0.993 248 V HN 0.552 nan 8.190 nan 0.000 0.475 249 I N 6.923 127.509 120.570 0.026 0.000 2.307 249 I HA 0.316 4.486 4.170 0.000 0.000 0.289 249 I C 0.203 176.167 176.117 -0.255 0.000 1.021 249 I CA -0.234 60.961 61.300 -0.176 0.000 1.224 249 I CB 0.601 38.567 38.000 -0.056 0.000 1.376 249 I HN 0.858 nan 8.210 nan 0.000 0.470 250 Y N 1.852 121.949 120.300 -0.339 0.000 2.729 250 Y HA 0.519 5.069 4.550 0.000 0.000 0.266 250 Y C -0.569 175.183 175.900 -0.247 0.000 1.064 250 Y CA -0.834 57.146 58.100 -0.200 0.000 1.251 250 Y CB 0.226 38.664 38.460 -0.036 0.000 1.379 250 Y HN 0.267 nan 8.280 nan 0.000 0.569 251 D N 0.052 119.750 120.400 -1.170 0.000 2.581 251 D HA 0.284 4.924 4.640 0.000 0.000 0.232 251 D C 0.495 176.491 176.300 -0.506 0.000 1.143 251 D CA -0.586 53.036 54.000 -0.630 0.000 0.881 251 D CB 2.064 42.517 40.800 -0.578 0.000 1.500 251 D HN -0.003 nan 8.370 nan 0.000 0.458 252 M N 1.029 120.592 119.600 -0.063 0.000 2.159 252 M HA -0.063 4.417 4.480 0.000 0.000 0.263 252 M C 1.293 177.546 176.300 -0.078 0.000 1.063 252 M CA 1.571 56.892 55.300 0.034 0.000 1.110 252 M CB -0.323 32.338 32.600 0.102 0.000 1.374 252 M HN 0.296 nan 8.290 nan 0.000 0.411 253 N N -0.902 117.737 118.700 -0.101 0.000 2.270 253 N HA -0.023 4.717 4.740 0.000 0.000 0.181 253 N C 1.687 177.132 175.510 -0.108 0.000 1.016 253 N CA 1.310 54.312 53.050 -0.080 0.000 0.870 253 N CB -0.275 38.190 38.487 -0.037 0.000 0.979 253 N HN 0.299 nan 8.380 nan 0.000 0.431 254 S N 1.351 116.897 115.700 -0.258 0.000 2.348 254 S HA -0.102 4.368 4.470 0.000 0.000 0.221 254 S C 1.919 176.498 174.600 -0.034 0.000 1.033 254 S CA 0.632 58.704 58.200 -0.213 0.000 1.010 254 S CB -0.403 62.294 63.200 -0.837 0.000 0.891 254 S HN 0.212 nan 8.310 nan 0.000 0.442 255 L N 1.833 122.914 121.223 -0.238 0.000 1.956 255 L HA -0.114 4.226 4.340 0.000 0.000 0.216 255 L C 2.228 178.997 176.870 -0.168 0.000 1.073 255 L CA 1.911 56.647 54.840 -0.173 0.000 0.762 255 L CB -0.643 41.324 42.059 -0.153 0.000 0.889 255 L HN 0.200 nan 8.230 nan 0.000 0.433 256 M N -1.214 118.300 119.600 -0.143 0.000 2.195 256 M HA -0.256 4.224 4.480 0.000 0.000 0.260 256 M C 2.298 178.495 176.300 -0.171 0.000 1.066 256 M CA 2.080 57.289 55.300 -0.152 0.000 1.089 256 M CB -1.244 31.297 32.600 -0.099 0.000 1.377 256 M HN 0.550 nan 8.290 nan 0.000 0.411 257 M N -0.528 118.988 119.600 -0.140 0.000 2.156 257 M HA -0.033 4.447 4.480 0.000 0.000 0.264 257 M C 2.025 178.081 176.300 -0.407 0.000 1.067 257 M CA 1.930 57.126 55.300 -0.174 0.000 1.131 257 M CB -0.544 32.041 32.600 -0.024 0.000 1.368 257 M HN 0.238 nan 8.290 nan 0.000 0.416 258 G N 0.373 108.853 108.800 -0.533 0.000 2.491 258 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 258 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 258 G C 1.243 175.889 174.900 -0.424 0.000 1.180 258 G CA 1.250 45.914 45.100 -0.728 0.000 0.774 258 G HN 0.632 nan 8.290 nan 0.000 0.562 259 E N 0.259 120.162 120.200 -0.496 0.000 2.097 259 E HA -0.168 4.182 4.350 0.000 0.000 0.196 259 E C 2.025 178.425 176.600 -0.334 0.000 1.000 259 E CA 1.132 57.123 56.400 -0.682 0.000 0.804 259 E CB -0.100 29.213 29.700 -0.644 0.000 0.740 259 E HN 0.430 nan 8.360 nan 0.000 0.454 260 D N 0.617 120.852 120.400 -0.276 0.000 2.074 260 D HA -0.140 4.500 4.640 0.000 0.000 0.221 260 D C 1.638 177.835 176.300 -0.171 0.000 0.972 260 D CA 1.221 55.108 54.000 -0.189 0.000 0.901 260 D CB 0.027 40.728 40.800 -0.166 0.000 1.047 260 D HN -0.197 nan 8.370 nan 0.000 0.453 261 K N 0.439 120.708 120.400 -0.219 0.000 2.005 261 K HA -0.128 4.192 4.320 0.000 0.000 0.229 261 K C 1.269 177.786 176.600 -0.139 0.000 1.050 261 K CA 0.931 57.100 56.287 -0.198 0.000 0.994 261 K CB -0.914 31.396 32.500 -0.316 0.000 0.736 261 K HN 0.346 nan 8.250 nan 0.000 0.448 262 I N 0.924 121.394 120.570 -0.167 0.000 3.194 262 I HA -0.076 4.094 4.170 0.000 0.000 0.283 262 I C 0.402 176.580 176.117 0.101 0.000 1.199 262 I CA -0.298 60.996 61.300 -0.010 0.000 1.328 262 I CB 0.554 38.588 38.000 0.056 0.000 1.404 262 I HN 0.093 nan 8.210 nan 0.000 0.618 263 K N 5.003 125.451 120.400 0.079 0.000 2.248 263 K HA 0.248 4.568 4.320 0.000 0.000 0.281 263 K C -1.841 174.752 176.600 -0.012 0.000 1.054 263 K CA -0.128 56.188 56.287 0.048 0.000 0.903 263 K CB 0.400 32.883 32.500 -0.028 0.000 1.077 263 K HN 0.316 nan 8.250 nan 0.000 0.474 264 F N 4.208 124.027 119.950 -0.219 0.000 2.496 264 F HA 0.291 4.818 4.527 0.000 0.000 0.341 264 F C 1.073 176.604 175.800 -0.449 0.000 1.134 264 F CA -0.770 56.987 58.000 -0.406 0.000 0.968 264 F CB 1.779 40.467 39.000 -0.519 0.000 1.205 264 F HN 0.465 nan 8.300 nan 0.000 0.436 265 K N 0.593 120.773 120.400 -0.367 0.000 2.444 265 K HA 0.037 4.357 4.320 0.000 0.000 0.193 265 K C 0.047 176.359 176.600 -0.480 0.000 1.024 265 K CA 0.508 56.618 56.287 -0.295 0.000 1.077 265 K CB -0.274 32.157 32.500 -0.115 0.000 0.833 265 K HN 0.714 nan 8.250 nan 0.000 0.517 266 H N 0.118 118.876 119.070 -0.520 0.000 2.505 266 H HA 0.442 4.998 4.556 0.000 0.000 0.260 266 H C 0.150 175.312 175.328 -0.277 0.000 1.232 266 H CA -1.122 54.536 56.048 -0.649 0.000 0.991 266 H CB -0.424 28.639 29.762 -1.166 0.000 1.729 266 H HN 0.297 nan 8.280 nan 0.000 0.561 267 I N -3.996 116.500 120.570 -0.123 0.000 3.483 267 I HA 0.578 4.748 4.170 0.000 0.000 0.317 267 I C -0.785 175.296 176.117 -0.059 0.000 1.373 267 I CA -0.739 60.537 61.300 -0.041 0.000 1.238 267 I CB 1.198 39.198 38.000 0.001 0.000 1.085 267 I HN 0.281 nan 8.210 nan 0.000 0.387 275 K N 0.907 121.289 120.400 -0.031 0.000 6.536 275 K HA -0.154 4.167 4.320 0.000 0.000 0.703 275 K C -0.431 176.137 176.600 -0.053 0.000 1.892 275 K CA 0.908 57.171 56.287 -0.040 0.000 1.651 275 K CB -1.098 31.380 32.500 -0.036 0.000 1.852 275 K HN 0.770 nan 8.250 nan 0.000 0.324 276 E N 2.621 122.778 120.200 -0.071 0.000 2.467 276 E HA -0.015 4.335 4.350 0.000 0.000 0.264 276 E C 1.288 177.821 176.600 -0.111 0.000 1.020 276 E CA 0.467 56.809 56.400 -0.096 0.000 0.945 276 E CB 0.496 30.107 29.700 -0.148 0.000 0.942 276 E HN 0.330 nan 8.360 nan 0.000 0.449 277 V N 2.664 122.530 119.914 -0.080 0.000 2.427 277 V HA -0.281 3.839 4.120 0.000 0.000 0.248 277 V C 1.933 177.965 176.094 -0.102 0.000 1.051 277 V CA 2.271 64.542 62.300 -0.048 0.000 1.048 277 V CB -0.590 31.245 31.823 0.021 0.000 0.666 277 V HN 0.847 nan 8.190 nan 0.000 0.456 278 A N 0.032 122.734 122.820 -0.197 0.000 1.892 278 A HA -0.230 4.090 4.320 0.000 0.000 0.218 278 A C 2.123 179.326 177.584 -0.635 0.000 1.188 278 A CA 2.175 53.989 52.037 -0.372 0.000 0.631 278 A CB -0.558 18.171 19.000 -0.453 0.000 0.822 278 A HN 0.527 nan 8.150 nan 0.000 0.447 279 I N -1.630 118.559 120.570 -0.636 0.000 2.546 279 I HA -0.154 4.016 4.170 0.000 0.000 0.255 279 I C 2.578 178.591 176.117 -0.174 0.000 1.163 279 I CA 0.953 61.972 61.300 -0.468 0.000 1.457 279 I CB -0.266 37.572 38.000 -0.271 0.000 1.092 279 I HN 0.274 nan 8.210 nan 0.000 0.434 280 R N 0.161 120.581 120.500 -0.134 0.000 2.275 280 R HA 0.059 4.399 4.340 0.000 0.000 0.199 280 R C 2.015 178.296 176.300 -0.032 0.000 0.989 280 R CA 0.500 56.559 56.100 -0.069 0.000 1.016 280 R CB 0.271 30.547 30.300 -0.040 0.000 0.918 280 R HN 0.261 nan 8.270 nan 0.000 0.473 281 I N -0.188 120.388 120.570 0.009 0.000 2.296 281 I HA -0.198 3.972 4.170 0.000 0.000 0.242 281 I C 2.070 178.268 176.117 0.135 0.000 1.087 281 I CA 0.960 62.340 61.300 0.133 0.000 1.393 281 I CB -0.938 37.200 38.000 0.229 0.000 1.093 281 I HN 0.079 nan 8.210 nan 0.000 0.421 282 F N 2.598 122.516 119.950 -0.055 0.000 2.120 282 F HA -0.274 4.253 4.527 0.000 0.000 0.300 282 F C 2.555 178.303 175.800 -0.087 0.000 1.095 282 F CA 1.819 59.695 58.000 -0.207 0.000 1.249 282 F CB -0.706 38.108 39.000 -0.310 0.000 0.995 282 F HN 0.157 nan 8.300 nan 0.000 0.480 283 Q N 0.183 119.616 119.800 -0.611 0.000 2.050 283 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 283 Q C 2.611 178.324 176.000 -0.478 0.000 0.980 283 Q CA 1.454 56.862 55.803 -0.660 0.000 0.840 283 Q CB -1.006 27.514 28.738 -0.364 0.000 0.898 283 Q HN 0.603 nan 8.270 nan 0.000 0.424 284 G N 0.876 109.437 108.800 -0.399 0.000 2.476 284 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 284 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 284 G C 1.668 176.441 174.900 -0.211 0.000 1.164 284 G CA 1.045 45.806 45.100 -0.565 0.000 0.768 284 G HN 0.513 nan 8.290 nan 0.000 0.560 285 C N -0.230 119.060 119.300 -0.016 0.000 2.401 285 C HA -0.105 4.355 4.460 0.000 0.000 0.276 285 C C 2.891 177.928 174.990 0.078 0.000 1.233 285 C CA 1.793 60.907 59.018 0.160 0.000 1.753 285 C CB -0.869 27.159 27.740 0.480 0.000 2.029 285 C HN 0.462 nan 8.230 nan 0.000 0.478 286 Q N -0.370 119.384 119.800 -0.077 0.000 2.020 286 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 286 Q C 2.013 177.977 176.000 -0.060 0.000 0.982 286 Q CA 1.908 57.667 55.803 -0.073 0.000 0.838 286 Q CB -1.058 27.535 28.738 -0.242 0.000 0.899 286 Q HN 0.859 nan 8.270 nan 0.000 0.423 287 F N 1.902 121.627 119.950 -0.374 0.000 2.115 287 F HA -0.291 4.237 4.527 0.000 0.000 0.300 287 F C 2.343 178.102 175.800 -0.068 0.000 1.092 287 F CA 1.844 59.600 58.000 -0.408 0.000 1.245 287 F CB -0.016 38.691 39.000 -0.488 0.000 0.995 287 F HN 0.008 nan 8.300 nan 0.000 0.481 288 R N 0.594 121.167 120.500 0.122 0.000 2.115 288 R HA -0.051 4.289 4.340 0.000 0.000 0.230 288 R C 2.169 178.455 176.300 -0.023 0.000 1.111 288 R CA 1.724 57.871 56.100 0.079 0.000 0.976 288 R CB -1.176 29.203 30.300 0.131 0.000 0.870 288 R HN 0.293 nan 8.270 nan 0.000 0.445 289 S N -0.531 115.158 115.700 -0.018 0.000 2.368 289 S HA -0.068 4.402 4.470 0.000 0.000 0.225 289 S C 1.812 176.355 174.600 -0.096 0.000 1.030 289 S CA 1.299 59.462 58.200 -0.061 0.000 0.999 289 S CB -0.174 63.002 63.200 -0.040 0.000 0.844 289 S HN 0.153 nan 8.310 nan 0.000 0.459 290 V N 1.725 121.600 119.914 -0.065 0.000 2.515 290 V HA -0.130 3.990 4.120 0.000 0.000 0.250 290 V C 2.275 178.275 176.094 -0.156 0.000 1.058 290 V CA 1.448 63.693 62.300 -0.092 0.000 1.064 290 V CB -0.522 31.310 31.823 0.014 0.000 0.675 290 V HN 0.480 nan 8.190 nan 0.000 0.461 291 E N 0.218 120.303 120.200 -0.191 0.000 2.047 291 E HA -0.157 4.193 4.350 0.000 0.000 0.191 291 E C 2.385 178.929 176.600 -0.093 0.000 0.987 291 E CA 1.216 57.517 56.400 -0.165 0.000 0.799 291 E CB -0.296 29.318 29.700 -0.144 0.000 0.752 291 E HN 0.580 nan 8.360 nan 0.000 0.449 292 A N 1.100 123.883 122.820 -0.062 0.000 1.940 292 A HA -0.167 4.153 4.320 0.000 0.000 0.219 292 A C 2.488 180.060 177.584 -0.020 0.000 1.176 292 A CA 1.237 53.272 52.037 -0.003 0.000 0.631 292 A CB -0.750 18.237 19.000 -0.021 0.000 0.814 292 A HN 0.124 nan 8.150 nan 0.000 0.446 293 V N 0.098 119.962 119.914 -0.083 0.000 2.469 293 V HA -0.283 3.838 4.120 0.000 0.000 0.251 293 V C 2.710 178.755 176.094 -0.081 0.000 1.064 293 V CA 2.111 64.354 62.300 -0.095 0.000 1.066 293 V CB -0.706 31.040 31.823 -0.130 0.000 0.667 293 V HN 0.565 nan 8.190 nan 0.000 0.461 294 Q N -0.230 119.513 119.800 -0.095 0.000 2.083 294 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 294 Q C 2.200 178.127 176.000 -0.123 0.000 0.969 294 Q CA 1.311 57.053 55.803 -0.102 0.000 0.838 294 Q CB -0.319 28.354 28.738 -0.108 0.000 0.900 294 Q HN 0.717 nan 8.270 nan 0.000 0.436 295 E N 0.400 120.517 120.200 -0.139 0.000 2.077 295 E HA -0.130 4.220 4.350 0.000 0.000 0.193 295 E C 2.070 178.479 176.600 -0.318 0.000 0.989 295 E CA 0.835 57.059 56.400 -0.292 0.000 0.800 295 E CB -0.118 29.414 29.700 -0.279 0.000 0.746 295 E HN 0.311 nan 8.360 nan 0.000 0.452 296 I N 0.722 121.268 120.570 -0.040 0.000 2.252 296 I HA -0.213 3.957 4.170 0.000 0.000 0.245 296 I C 2.366 178.484 176.117 0.003 0.000 1.102 296 I CA 1.018 62.386 61.300 0.114 0.000 1.385 296 I CB -0.281 37.795 38.000 0.127 0.000 1.064 296 I HN 0.060 nan 8.210 nan 0.000 0.414 297 T N 0.022 114.540 114.554 -0.059 0.000 2.833 297 T HA -0.218 4.132 4.350 0.000 0.000 0.269 297 T C 1.828 176.462 174.700 -0.110 0.000 1.054 297 T CA 1.421 63.470 62.100 -0.084 0.000 1.135 297 T CB -0.202 68.632 68.868 -0.057 0.000 0.869 297 T HN 0.439 nan 8.240 nan 0.000 0.466 298 E N -0.154 119.978 120.200 -0.114 0.000 2.072 298 E HA -0.151 4.200 4.350 0.000 0.000 0.190 298 E C 2.028 178.554 176.600 -0.123 0.000 0.982 298 E CA 0.822 57.150 56.400 -0.119 0.000 0.803 298 E CB -0.210 29.403 29.700 -0.145 0.000 0.755 298 E HN 0.598 nan 8.360 nan 0.000 0.453 299 Y N 1.070 121.226 120.300 -0.241 0.000 2.181 299 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 299 Y C 2.114 177.915 175.900 -0.166 0.000 1.146 299 Y CA 1.674 59.666 58.100 -0.180 0.000 1.164 299 Y CB -0.600 37.793 38.460 -0.113 0.000 0.982 299 Y HN 0.125 nan 8.280 nan 0.000 0.515 300 A N 0.396 123.001 122.820 -0.359 0.000 1.978 300 A HA -0.215 4.105 4.320 0.000 0.000 0.220 300 A C 2.133 179.265 177.584 -0.754 0.000 1.170 300 A CA 1.895 53.503 52.037 -0.715 0.000 0.636 300 A CB -0.585 17.867 19.000 -0.914 0.000 0.810 300 A HN 0.537 nan 8.150 nan 0.000 0.448 301 K N 0.372 120.535 120.400 -0.395 0.000 2.504 301 K HA -0.048 4.273 4.320 0.000 0.000 0.195 301 K C 1.826 178.382 176.600 -0.073 0.000 1.036 301 K CA 1.095 57.322 56.287 -0.100 0.000 0.984 301 K CB -0.047 32.445 32.500 -0.014 0.000 0.788 301 K HN 0.673 nan 8.250 nan 0.000 0.488 302 S N 0.148 115.728 115.700 -0.200 0.000 2.517 302 S HA 0.125 4.595 4.470 0.000 0.000 0.214 302 S C 0.739 175.325 174.600 -0.024 0.000 0.991 302 S CA -0.411 57.727 58.200 -0.103 0.000 0.906 302 S CB -0.149 62.929 63.200 -0.202 0.000 0.789 302 S HN 0.077 nan 8.310 nan 0.000 0.513 303 I N 3.685 124.150 120.570 -0.174 0.000 2.578 303 I HA 0.185 4.355 4.170 0.000 0.000 0.286 303 I C -2.436 173.719 176.117 0.064 0.000 1.126 303 I CA -2.005 59.256 61.300 -0.064 0.000 1.380 303 I CB 0.080 38.006 38.000 -0.124 0.000 1.408 303 I HN -0.002 nan 8.210 nan 0.000 0.532 304 P HA -0.078 nan 4.420 nan 0.000 0.257 304 P C 0.914 178.247 177.300 0.055 0.000 1.162 304 P CA 1.028 64.140 63.100 0.019 0.000 0.762 304 P CB 0.413 32.086 31.700 -0.045 0.000 0.753 305 G N 2.844 111.678 108.800 0.057 0.000 2.258 305 G HA2 -0.378 3.582 3.960 0.000 0.000 0.233 305 G HA3 -0.378 3.582 3.960 0.000 0.000 0.233 305 G C 0.871 175.813 174.900 0.070 0.000 1.006 305 G CA 0.166 45.296 45.100 0.050 0.000 0.620 305 G HN 0.495 nan 8.290 nan 0.000 0.511 306 F N 2.279 122.219 119.950 -0.017 0.000 2.161 306 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 306 F C 2.704 178.495 175.800 -0.015 0.000 1.089 306 F CA 2.988 60.978 58.000 -0.017 0.000 1.282 306 F CB -0.097 38.886 39.000 -0.029 0.000 1.010 306 F HN 0.378 nan 8.300 nan 0.000 0.485 307 V N -1.935 118.026 119.914 0.078 0.000 2.719 307 V HA -0.174 3.946 4.120 0.000 0.000 0.252 307 V C 1.538 177.587 176.094 -0.076 0.000 1.065 307 V CA 2.030 64.326 62.300 -0.007 0.000 1.086 307 V CB -1.405 30.457 31.823 0.066 0.000 0.700 307 V HN 0.353 nan 8.190 nan 0.000 0.467 308 N N 0.670 119.336 118.700 -0.057 0.000 2.512 308 N HA 0.132 4.872 4.740 0.000 0.000 0.183 308 N C 0.495 175.950 175.510 -0.091 0.000 1.073 308 N CA 0.164 53.180 53.050 -0.057 0.000 0.911 308 N CB -0.223 38.245 38.487 -0.032 0.000 0.964 308 N HN 0.445 nan 8.380 nan 0.000 0.447 309 L N 0.951 122.079 121.223 -0.158 0.000 2.464 309 L HA 0.024 4.364 4.340 0.000 0.000 0.264 309 L C 0.837 177.608 176.870 -0.166 0.000 1.199 309 L CA -0.473 54.259 54.840 -0.180 0.000 0.818 309 L CB 0.266 42.150 42.059 -0.292 0.000 1.102 309 L HN 0.216 nan 8.230 nan 0.000 0.473 310 D N 1.294 121.619 120.400 -0.124 0.000 2.583 310 D HA -0.110 4.530 4.640 0.000 0.000 0.232 310 D C 0.867 177.094 176.300 -0.121 0.000 1.128 310 D CA 0.093 54.036 54.000 -0.096 0.000 0.859 310 D CB 0.994 41.752 40.800 -0.069 0.000 1.169 310 D HN 0.349 nan 8.370 nan 0.000 0.481 311 L N 4.960 126.128 121.223 -0.092 0.000 2.079 311 L HA -0.210 4.130 4.340 0.000 0.000 0.210 311 L C 2.243 179.070 176.870 -0.072 0.000 1.081 311 L CA 1.249 56.037 54.840 -0.088 0.000 0.752 311 L CB -0.385 41.642 42.059 -0.053 0.000 0.896 311 L HN 0.507 nan 8.230 nan 0.000 0.433 312 N N -0.475 118.195 118.700 -0.051 0.000 2.120 312 N HA -0.190 4.550 4.740 0.000 0.000 0.188 312 N C 1.409 176.902 175.510 -0.027 0.000 1.024 312 N CA 1.549 54.583 53.050 -0.028 0.000 0.852 312 N CB -0.263 38.214 38.487 -0.016 0.000 1.003 312 N HN 0.362 nan 8.380 nan 0.000 0.424 313 D N 1.307 121.674 120.400 -0.054 0.000 2.097 313 D HA -0.118 4.522 4.640 0.000 0.000 0.195 313 D C 2.038 178.293 176.300 -0.075 0.000 0.989 313 D CA 0.925 54.893 54.000 -0.054 0.000 0.827 313 D CB -0.234 40.516 40.800 -0.084 0.000 0.966 313 D HN 0.354 nan 8.370 nan 0.000 0.456 314 Q N -0.034 119.652 119.800 -0.190 0.000 2.096 314 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 314 Q C 2.316 178.352 176.000 0.060 0.000 0.982 314 Q CA 1.026 56.673 55.803 -0.259 0.000 0.850 314 Q CB -0.037 28.452 28.738 -0.415 0.000 0.901 314 Q HN 0.191 nan 8.270 nan 0.000 0.422 315 V N 0.268 120.198 119.914 0.027 0.000 2.427 315 V HA -0.225 3.896 4.120 0.000 0.000 0.248 315 V C 2.136 178.265 176.094 0.059 0.000 1.051 315 V CA 2.050 64.379 62.300 0.049 0.000 1.048 315 V CB -0.667 31.165 31.823 0.015 0.000 0.666 315 V HN 0.413 nan 8.190 nan 0.000 0.456 316 T N 0.375 114.977 114.554 0.080 0.000 2.777 316 T HA -0.058 4.292 4.350 0.000 0.000 0.266 316 T C 1.881 176.721 174.700 0.233 0.000 1.040 316 T CA 1.331 63.526 62.100 0.157 0.000 1.141 316 T CB -0.224 68.753 68.868 0.181 0.000 0.868 316 T HN 0.282 nan 8.240 nan 0.000 0.444 317 L N 0.278 121.618 121.223 0.194 0.000 1.994 317 L HA -0.088 4.253 4.340 0.000 0.000 0.208 317 L C 2.405 179.391 176.870 0.193 0.000 1.071 317 L CA 0.857 55.830 54.840 0.222 0.000 0.745 317 L CB -0.602 41.615 42.059 0.262 0.000 0.892 317 L HN 0.205 nan 8.230 nan 0.000 0.431 318 L N 0.185 121.516 121.223 0.180 0.000 2.012 318 L HA -0.236 4.105 4.340 0.000 0.000 0.210 318 L C 2.578 179.457 176.870 0.014 0.000 1.073 318 L CA 1.734 56.630 54.840 0.094 0.000 0.748 318 L CB -0.886 41.233 42.059 0.100 0.000 0.891 318 L HN 0.203 nan 8.230 nan 0.000 0.431 319 K N -1.501 118.878 120.400 -0.034 0.000 2.063 319 K HA -0.224 4.096 4.320 0.000 0.000 0.208 319 K C 1.980 178.408 176.600 -0.287 0.000 1.048 319 K CA 1.835 58.002 56.287 -0.199 0.000 0.928 319 K CB -0.215 32.089 32.500 -0.325 0.000 0.713 319 K HN 0.314 nan 8.250 nan 0.000 0.442 320 Y N -1.604 118.732 120.300 0.059 0.000 2.510 320 Y HA 0.195 4.745 4.550 -0.000 0.000 0.273 320 Y C 2.120 178.051 175.900 0.052 0.000 1.119 320 Y CA 0.443 58.578 58.100 0.058 0.000 1.286 320 Y CB 0.509 38.990 38.460 0.035 0.000 1.061 320 Y HN 0.170 nan 8.280 nan 0.000 0.542 321 G N -1.062 107.823 108.800 0.142 0.000 2.777 321 G HA2 -0.048 3.912 3.960 0.000 0.000 0.211 321 G HA3 -0.048 3.912 3.960 0.000 0.000 0.211 321 G C 1.565 176.466 174.900 0.000 0.000 1.149 321 G CA 0.351 45.493 45.100 0.070 0.000 0.785 321 G HN 0.207 nan 8.290 nan 0.000 0.536 322 V N 0.744 120.643 119.914 -0.025 0.000 2.295 322 V HA -0.203 3.917 4.120 0.000 0.000 0.246 322 V C 2.542 178.471 176.094 -0.274 0.000 1.049 322 V CA 2.235 64.449 62.300 -0.144 0.000 1.024 322 V CB -0.537 31.169 31.823 -0.195 0.000 0.648 322 V HN 0.476 nan 8.190 nan 0.000 0.447 323 H N -0.043 118.892 119.070 -0.225 0.000 2.321 323 H HA -0.143 4.413 4.556 0.000 0.000 0.300 323 H C 2.331 177.386 175.328 -0.455 0.000 1.087 323 H CA 1.948 57.749 56.048 -0.412 0.000 1.319 323 H CB -0.138 29.499 29.762 -0.209 0.000 1.379 323 H HN 0.487 nan 8.280 nan 0.000 0.501 324 E N 0.169 120.326 120.200 -0.072 0.000 2.097 324 E HA -0.173 4.177 4.350 0.000 0.000 0.196 324 E C 2.062 178.572 176.600 -0.151 0.000 1.000 324 E CA 1.329 57.678 56.400 -0.084 0.000 0.804 324 E CB -0.089 29.580 29.700 -0.052 0.000 0.740 324 E HN 0.457 nan 8.360 nan 0.000 0.454 325 I N 0.564 121.035 120.570 -0.165 0.000 2.353 325 I HA -0.229 3.941 4.170 0.000 0.000 0.248 325 I C 2.275 178.275 176.117 -0.195 0.000 1.119 325 I CA 0.753 61.963 61.300 -0.150 0.000 1.417 325 I CB -0.149 37.791 38.000 -0.101 0.000 1.078 325 I HN 0.137 nan 8.210 nan 0.000 0.421 326 I N -0.010 120.366 120.570 -0.325 0.000 2.179 326 I HA -0.330 3.840 4.170 0.000 0.000 0.242 326 I C 2.397 178.327 176.117 -0.311 0.000 1.088 326 I CA 1.708 62.771 61.300 -0.395 0.000 1.357 326 I CB -0.352 37.271 38.000 -0.629 0.000 1.051 326 I HN 0.169 nan 8.210 nan 0.000 0.409 327 Y N 0.576 120.814 120.300 -0.104 0.000 2.314 327 Y HA -0.135 4.416 4.550 0.000 0.000 0.293 327 Y C 2.819 178.716 175.900 -0.005 0.000 1.129 327 Y CA 0.869 58.910 58.100 -0.100 0.000 1.201 327 Y CB -1.566 36.760 38.460 -0.224 0.000 0.999 327 Y HN 0.129 nan 8.280 nan 0.000 0.541 328 T N -0.023 114.572 114.554 0.068 0.000 2.708 328 T HA -0.204 4.146 4.350 0.000 0.000 0.266 328 T C 1.942 176.705 174.700 0.105 0.000 1.037 328 T CA 1.706 63.837 62.100 0.051 0.000 1.146 328 T CB -0.317 68.585 68.868 0.056 0.000 0.865 328 T HN 0.289 nan 8.240 nan 0.000 0.435 329 M N 0.291 119.913 119.600 0.037 0.000 2.419 329 M HA 0.181 4.662 4.480 0.000 0.000 0.264 329 M C 2.213 178.534 176.300 0.034 0.000 1.082 329 M CA 0.731 56.035 55.300 0.008 0.000 1.119 329 M CB -0.334 32.164 32.600 -0.170 0.000 1.398 329 M HN 0.156 nan 8.290 nan 0.000 0.453 330 L N 0.328 121.584 121.223 0.055 0.000 2.131 330 L HA -0.168 4.172 4.340 0.000 0.000 0.210 330 L C 2.601 179.508 176.870 0.062 0.000 1.092 330 L CA 1.154 56.027 54.840 0.056 0.000 0.759 330 L CB -0.290 41.829 42.059 0.101 0.000 0.903 330 L HN 0.292 nan 8.230 nan 0.000 0.435 331 A N -1.202 121.692 122.820 0.123 0.000 1.972 331 A HA -0.184 4.136 4.320 0.000 0.000 0.219 331 A C 2.340 180.001 177.584 0.129 0.000 1.169 331 A CA 1.840 53.954 52.037 0.127 0.000 0.635 331 A CB -0.510 18.602 19.000 0.186 0.000 0.810 331 A HN 0.483 nan 8.150 nan 0.000 0.446 332 S N -0.239 115.543 115.700 0.137 0.000 2.419 332 S HA -0.020 4.450 4.470 0.000 0.000 0.233 332 S C 1.350 176.010 174.600 0.101 0.000 1.016 332 S CA 1.191 59.462 58.200 0.118 0.000 0.974 332 S CB -0.281 62.986 63.200 0.112 0.000 0.786 332 S HN 0.563 nan 8.310 nan 0.000 0.492 333 L N 0.064 121.340 121.223 0.088 0.000 2.628 333 L HA 0.343 4.683 4.340 0.000 0.000 0.229 333 L C 0.278 177.227 176.870 0.132 0.000 1.137 333 L CA 0.046 54.948 54.840 0.103 0.000 0.909 333 L CB -0.351 41.755 42.059 0.078 0.000 1.137 333 L HN 0.232 nan 8.230 nan 0.000 0.470 334 M N 0.459 120.130 119.600 0.120 0.000 2.724 334 M HA 0.381 4.861 4.480 0.000 0.000 0.310 334 M C -0.535 175.899 176.300 0.224 0.000 1.217 334 M CA -0.323 55.076 55.300 0.165 0.000 0.894 334 M CB 2.416 35.033 32.600 0.029 0.000 1.719 334 M HN 0.147 nan 8.290 nan 0.000 0.479 335 N N -0.284 118.609 118.700 0.321 0.000 2.853 335 N HA 0.335 5.076 4.740 0.000 0.000 0.258 335 N C -0.478 175.209 175.510 0.295 0.000 1.444 335 N CA -0.899 52.307 53.050 0.260 0.000 0.837 335 N CB 1.541 40.172 38.487 0.241 0.000 1.489 335 N HN 0.705 nan 8.380 nan 0.000 0.529 336 K N -0.862 119.647 120.400 0.181 0.000 2.515 336 K HA -0.053 4.267 4.320 0.000 0.000 0.196 336 K C -0.315 176.284 176.600 -0.002 0.000 1.038 336 K CA 1.303 57.654 56.287 0.106 0.000 0.967 336 K CB -0.081 32.455 32.500 0.060 0.000 0.780 336 K HN 0.443 nan 8.250 nan 0.000 0.483 337 D N 0.352 120.802 120.400 0.083 0.000 2.449 337 D HA 0.154 4.794 4.640 0.000 0.000 0.210 337 D C 0.705 177.017 176.300 0.020 0.000 1.094 337 D CA 0.600 54.634 54.000 0.056 0.000 0.846 337 D CB 1.291 42.197 40.800 0.177 0.000 1.003 337 D HN 0.421 nan 8.370 nan 0.000 0.504 338 G N 0.044 108.892 108.800 0.080 0.000 2.320 338 G HA2 0.365 4.325 3.960 0.000 0.000 0.296 338 G HA3 0.365 4.325 3.960 0.000 0.000 0.296 338 G C -2.148 172.765 174.900 0.021 0.000 1.306 338 G CA -0.355 44.597 45.100 -0.247 0.000 0.836 338 G HN 0.035 nan 8.290 nan 0.000 0.517 339 V N -0.086 119.661 119.914 -0.280 0.000 2.876 339 V HA 0.747 4.867 4.120 0.000 0.000 0.312 339 V C -0.652 175.421 176.094 -0.035 0.000 1.085 339 V CA -0.987 61.289 62.300 -0.040 0.000 0.945 339 V CB 1.720 33.532 31.823 -0.017 0.000 1.017 339 V HN 0.790 nan 8.190 nan 0.000 0.428 340 L N 6.969 128.284 121.223 0.153 0.000 2.319 340 L HA 0.499 4.839 4.340 0.000 0.000 0.280 340 L C 0.131 177.073 176.870 0.121 0.000 1.099 340 L CA 0.047 55.008 54.840 0.202 0.000 0.828 340 L CB 0.834 43.016 42.059 0.205 0.000 1.150 340 L HN 0.703 nan 8.230 nan 0.000 0.442 341 I N -0.421 120.225 120.570 0.126 0.000 3.264 341 I HA 0.542 4.712 4.170 0.000 0.000 0.309 341 I C 0.805 176.946 176.117 0.039 0.000 1.099 341 I CA -0.876 60.475 61.300 0.086 0.000 0.989 341 I CB 1.828 39.897 38.000 0.115 0.000 1.250 341 I HN 0.535 nan 8.210 nan 0.000 0.478 342 S N 1.167 116.834 115.700 -0.056 0.000 3.581 342 S HA -0.220 4.250 4.470 0.000 0.000 0.354 342 S C 0.234 174.814 174.600 -0.034 0.000 1.059 342 S CA 1.357 59.473 58.200 -0.140 0.000 1.060 342 S CB -1.778 61.316 63.200 -0.176 0.000 0.908 342 S HN 1.004 nan 8.310 nan 0.000 0.475 343 E N -1.281 118.922 120.200 0.006 0.000 2.183 343 E HA -0.110 4.240 4.350 0.000 0.000 0.196 343 E C 1.205 177.830 176.600 0.041 0.000 1.364 343 E CA 1.744 58.161 56.400 0.028 0.000 0.700 343 E CB -1.792 27.920 29.700 0.021 0.000 1.106 343 E HN 1.625 nan 8.360 nan 0.000 0.347 344 G N -0.385 108.456 108.800 0.067 0.000 2.225 344 G HA2 -0.464 3.496 3.960 0.000 0.000 0.254 344 G HA3 -0.464 3.496 3.960 0.000 0.000 0.254 344 G C 0.939 175.901 174.900 0.103 0.000 0.988 344 G CA 0.482 45.637 45.100 0.090 0.000 0.625 344 G HN 0.453 nan 8.290 nan 0.000 0.527 345 Q N 0.203 120.054 119.800 0.086 0.000 2.230 345 Q HA 0.265 4.605 4.340 0.000 0.000 0.202 345 Q C 1.737 177.844 176.000 0.178 0.000 0.963 345 Q CA 1.028 56.895 55.803 0.106 0.000 0.866 345 Q CB 0.087 28.866 28.738 0.068 0.000 0.931 345 Q HN 0.675 nan 8.270 nan 0.000 0.452 346 G N -0.675 108.244 108.800 0.199 0.000 2.932 346 G HA2 0.534 4.494 3.960 0.000 0.000 0.283 346 G HA3 0.534 4.494 3.960 0.000 0.000 0.283 346 G C -1.713 173.398 174.900 0.351 0.000 1.336 346 G CA -0.511 44.767 45.100 0.296 0.000 1.056 346 G HN 0.125 nan 8.290 nan 0.000 0.522 347 F N 0.207 120.261 119.950 0.172 0.000 2.991 347 F HA 0.503 5.030 4.527 -0.000 0.000 0.355 347 F C -0.622 175.278 175.800 0.167 0.000 1.262 347 F CA -0.834 57.255 58.000 0.149 0.000 1.127 347 F CB 1.648 40.711 39.000 0.104 0.000 1.447 347 F HN 0.418 nan 8.300 nan 0.000 0.584 348 M N 6.174 125.669 119.600 -0.175 0.000 2.108 348 M HA 0.317 4.797 4.480 0.000 0.000 0.354 348 M C 0.132 176.272 176.300 -0.266 0.000 1.229 348 M CA -0.406 54.861 55.300 -0.056 0.000 1.081 348 M CB 1.126 33.808 32.600 0.136 0.000 1.606 348 M HN 0.766 nan 8.290 nan 0.000 0.467 349 T N 1.339 115.852 114.554 -0.069 0.000 2.932 349 T HA 0.123 4.473 4.350 0.000 0.000 0.312 349 T C 0.965 175.641 174.700 -0.041 0.000 1.071 349 T CA -0.328 61.745 62.100 -0.045 0.000 1.128 349 T CB 0.968 69.942 68.868 0.177 0.000 0.984 349 T HN 0.919 nan 8.240 nan 0.000 0.549 350 R N 0.688 121.049 120.500 -0.232 0.000 2.075 350 R HA -0.113 4.227 4.340 0.000 0.000 0.232 350 R C 2.212 178.389 176.300 -0.205 0.000 1.126 350 R CA 1.531 57.329 56.100 -0.504 0.000 0.963 350 R CB -0.290 29.475 30.300 -0.892 0.000 0.858 350 R HN 0.822 nan 8.270 nan 0.000 0.435 351 E N -0.075 120.079 120.200 -0.077 0.000 2.077 351 E HA -0.196 4.154 4.350 0.000 0.000 0.193 351 E C 1.497 178.142 176.600 0.074 0.000 0.989 351 E CA 1.328 57.730 56.400 0.004 0.000 0.800 351 E CB -0.357 29.372 29.700 0.048 0.000 0.746 351 E HN 0.347 nan 8.360 nan 0.000 0.452 352 F N 0.320 120.282 119.950 0.019 0.000 2.171 352 F HA -0.127 4.400 4.527 0.000 0.000 0.300 352 F C 1.758 177.592 175.800 0.056 0.000 1.090 352 F CA 1.235 59.264 58.000 0.049 0.000 1.293 352 F CB -0.197 38.840 39.000 0.060 0.000 1.013 352 F HN 0.023 nan 8.300 nan 0.000 0.486 353 L N 0.093 121.306 121.223 -0.016 0.000 2.027 353 L HA -0.200 4.140 4.340 0.000 0.000 0.206 353 L C 2.527 179.364 176.870 -0.054 0.000 1.074 353 L CA 1.709 56.523 54.840 -0.044 0.000 0.745 353 L CB -0.639 41.486 42.059 0.108 0.000 0.898 353 L HN 0.050 nan 8.230 nan 0.000 0.433 354 K N -0.379 119.994 120.400 -0.045 0.000 2.280 354 K HA -0.174 4.146 4.320 0.000 0.000 0.202 354 K C 2.156 178.733 176.600 -0.038 0.000 1.047 354 K CA 1.247 57.517 56.287 -0.027 0.000 0.942 354 K CB -0.023 32.451 32.500 -0.043 0.000 0.739 354 K HN 0.170 nan 8.250 nan 0.000 0.457 355 S N 0.120 115.767 115.700 -0.089 0.000 2.555 355 S HA 0.022 4.492 4.470 0.000 0.000 0.230 355 S C 0.580 175.106 174.600 -0.124 0.000 0.978 355 S CA -0.173 57.968 58.200 -0.098 0.000 0.934 355 S CB -0.292 62.849 63.200 -0.098 0.000 0.766 355 S HN 0.188 nan 8.310 nan 0.000 0.533 356 L N 2.210 123.355 121.223 -0.130 0.000 2.464 356 L HA 0.343 4.683 4.340 0.000 0.000 0.264 356 L C 1.158 178.055 176.870 0.045 0.000 1.199 356 L CA -0.878 53.923 54.840 -0.066 0.000 0.818 356 L CB 0.213 42.268 42.059 -0.005 0.000 1.102 356 L HN 0.222 nan 8.230 nan 0.000 0.473 357 R N 2.713 123.261 120.500 0.080 0.000 2.583 357 R HA -0.099 4.241 4.340 0.000 0.000 0.274 357 R C 1.035 177.426 176.300 0.152 0.000 0.998 357 R CA 0.553 56.724 56.100 0.119 0.000 1.081 357 R CB 0.209 30.592 30.300 0.137 0.000 0.940 357 R HN 0.754 nan 8.270 nan 0.000 0.413 358 K N 4.690 125.128 120.400 0.064 0.000 2.182 358 K HA -0.266 4.054 4.320 0.000 0.000 0.198 358 K C -1.098 175.463 176.600 -0.064 0.000 0.729 358 K CA 2.781 59.069 56.287 0.001 0.000 1.092 358 K CB -1.297 31.193 32.500 -0.017 0.000 0.917 358 K HN 0.649 nan 8.250 nan 0.000 0.665 359 P HA -0.110 nan 4.420 nan 0.000 0.217 359 P C 1.298 178.343 177.300 -0.424 0.000 1.151 359 P CA 1.638 64.486 63.100 -0.419 0.000 0.828 359 P CB -0.165 31.104 31.700 -0.719 0.000 0.788 360 F N 0.187 120.102 119.950 -0.059 0.000 2.710 360 F HA 0.228 4.755 4.527 0.000 0.000 0.298 360 F C 2.544 178.442 175.800 0.164 0.000 1.137 360 F CA 0.863 58.872 58.000 0.014 0.000 1.444 360 F CB -1.263 37.718 39.000 -0.031 0.000 1.111 360 F HN -0.045 nan 8.300 nan 0.000 0.580 361 G N 0.140 109.061 108.800 0.202 0.000 2.511 361 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 361 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 361 G C 0.274 175.237 174.900 0.104 0.000 1.133 361 G CA 0.683 45.859 45.100 0.127 0.000 0.792 361 G HN 0.456 nan 8.290 nan 0.000 0.539 362 D N -0.914 119.547 120.400 0.101 0.000 2.788 362 D HA 0.183 4.823 4.640 0.000 0.000 0.289 362 D C 0.924 177.291 176.300 0.111 0.000 1.340 362 D CA -0.913 53.128 54.000 0.069 0.000 0.831 362 D CB -0.240 40.572 40.800 0.019 0.000 1.103 362 D HN 0.327 nan 8.370 nan 0.000 0.476 363 F N -0.640 119.312 119.950 0.004 0.000 2.678 363 F HA 0.353 4.880 4.527 0.000 0.000 0.291 363 F C 1.296 177.133 175.800 0.061 0.000 1.123 363 F CA 0.097 58.095 58.000 -0.004 0.000 1.395 363 F CB 0.243 39.227 39.000 -0.027 0.000 1.121 363 F HN -0.100 nan 8.300 nan 0.000 0.592 364 M N 0.228 119.541 119.600 -0.478 0.000 2.514 364 M HA 0.109 4.589 4.480 0.000 0.000 0.258 364 M C 1.805 178.095 176.300 -0.018 0.000 1.159 364 M CA 0.444 55.486 55.300 -0.429 0.000 1.116 364 M CB -0.584 31.768 32.600 -0.414 0.000 1.333 364 M HN 0.127 nan 8.290 nan 0.000 0.487 365 E N 1.128 121.379 120.200 0.086 0.000 2.033 365 E HA -0.170 4.180 4.350 0.000 0.000 0.199 365 E C -0.720 175.947 176.600 0.113 0.000 1.011 365 E CA 1.800 58.297 56.400 0.162 0.000 0.815 365 E CB -1.603 28.143 29.700 0.077 0.000 0.755 365 E HN 0.303 nan 8.360 nan 0.000 0.451 366 P HA -0.161 nan 4.420 nan 0.000 0.218 366 P C 1.008 178.310 177.300 0.002 0.000 1.146 366 P CA 1.492 64.600 63.100 0.013 0.000 0.813 366 P CB 0.064 31.748 31.700 -0.027 0.000 0.778 367 K N -0.996 119.360 120.400 -0.074 0.000 2.103 367 K HA 0.011 4.331 4.320 0.000 0.000 0.204 367 K C 1.908 178.490 176.600 -0.029 0.000 1.052 367 K CA 1.059 57.269 56.287 -0.128 0.000 0.945 367 K CB -0.966 31.348 32.500 -0.311 0.000 0.722 367 K HN 0.052 nan 8.250 nan 0.000 0.443 368 F N 1.622 121.581 119.950 0.016 0.000 2.186 368 F HA -0.116 4.412 4.527 0.000 0.000 0.299 368 F C 1.920 177.750 175.800 0.051 0.000 1.090 368 F CA 1.295 59.313 58.000 0.030 0.000 1.307 368 F CB -0.155 38.845 39.000 -0.001 0.000 1.019 368 F HN 0.118 nan 8.300 nan 0.000 0.489 369 E N -0.753 119.586 120.200 0.233 0.000 2.077 369 E HA -0.240 4.110 4.350 0.000 0.000 0.193 369 E C 2.043 178.741 176.600 0.163 0.000 0.989 369 E CA 1.328 57.826 56.400 0.164 0.000 0.800 369 E CB -0.413 29.364 29.700 0.128 0.000 0.746 369 E HN 0.419 nan 8.360 nan 0.000 0.452 370 F N 1.555 121.528 119.950 0.039 0.000 2.146 370 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 370 F C 2.160 178.014 175.800 0.090 0.000 1.096 370 F CA 1.285 59.308 58.000 0.037 0.000 1.275 370 F CB -0.392 38.593 39.000 -0.025 0.000 1.008 370 F HN -0.070 nan 8.300 nan 0.000 0.480 371 A N 0.194 122.984 122.820 -0.050 0.000 1.908 371 A HA -0.156 4.164 4.320 0.000 0.000 0.218 371 A C 2.309 179.861 177.584 -0.053 0.000 1.181 371 A CA 2.200 54.186 52.037 -0.086 0.000 0.627 371 A CB -1.463 17.562 19.000 0.042 0.000 0.818 371 A HN 0.292 nan 8.150 nan 0.000 0.445 372 V N 0.184 120.108 119.914 0.016 0.000 2.343 372 V HA -0.272 3.848 4.120 0.000 0.000 0.247 372 V C 2.452 178.524 176.094 -0.037 0.000 1.051 372 V CA 2.352 64.663 62.300 0.018 0.000 1.036 372 V CB -0.651 31.204 31.823 0.054 0.000 0.654 372 V HN 0.541 nan 8.190 nan 0.000 0.451 373 K N -0.956 119.406 120.400 -0.063 0.000 2.076 373 K HA -0.082 4.238 4.320 0.000 0.000 0.204 373 K C 2.152 178.678 176.600 -0.123 0.000 1.051 373 K CA 1.323 57.568 56.287 -0.071 0.000 0.949 373 K CB -0.323 32.163 32.500 -0.023 0.000 0.726 373 K HN 0.391 nan 8.250 nan 0.000 0.443 374 F N 3.258 122.933 119.950 -0.458 0.000 2.134 374 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 374 F C 1.666 177.292 175.800 -0.289 0.000 1.097 374 F CA 1.395 59.103 58.000 -0.487 0.000 1.264 374 F CB -0.247 38.216 39.000 -0.894 0.000 1.001 374 F HN 0.018 nan 8.300 nan 0.000 0.479 375 N N 0.594 119.181 118.700 -0.190 0.000 2.453 375 N HA -0.085 4.655 4.740 0.000 0.000 0.183 375 N C 1.929 177.320 175.510 -0.197 0.000 1.041 375 N CA 1.004 53.939 53.050 -0.191 0.000 0.900 375 N CB -0.636 37.817 38.487 -0.057 0.000 0.961 375 N HN 0.394 nan 8.380 nan 0.000 0.443 376 A N 0.879 123.594 122.820 -0.175 0.000 1.972 376 A HA -0.064 4.256 4.320 0.000 0.000 0.219 376 A C 2.129 179.598 177.584 -0.192 0.000 1.169 376 A CA 0.820 52.772 52.037 -0.142 0.000 0.635 376 A CB -0.622 18.313 19.000 -0.107 0.000 0.810 376 A HN 0.261 nan 8.150 nan 0.000 0.446 377 L N -0.729 120.317 121.223 -0.296 0.000 2.362 377 L HA -0.091 4.249 4.340 0.000 0.000 0.219 377 L C 0.258 176.916 176.870 -0.353 0.000 1.134 377 L CA 0.621 55.249 54.840 -0.353 0.000 0.807 377 L CB -0.749 41.007 42.059 -0.505 0.000 0.927 377 L HN 0.457 nan 8.230 nan 0.000 0.447 378 E N 0.478 120.504 120.200 -0.289 0.000 2.228 378 E HA -0.225 4.125 4.350 0.000 0.000 0.213 378 E C -0.384 176.099 176.600 -0.194 0.000 1.282 378 E CA 0.011 56.294 56.400 -0.195 0.000 0.707 378 E CB -1.340 28.295 29.700 -0.108 0.000 1.150 378 E HN 0.200 nan 8.360 nan 0.000 0.362 379 L N 1.308 122.359 121.223 -0.287 0.000 2.453 379 L HA 0.211 4.551 4.340 0.000 0.000 0.261 379 L C 0.875 177.711 176.870 -0.057 0.000 1.179 379 L CA 0.439 55.154 54.840 -0.208 0.000 0.813 379 L CB 0.562 42.422 42.059 -0.333 0.000 1.110 379 L HN 0.191 nan 8.230 nan 0.000 0.466 380 D N -1.675 118.736 120.400 0.019 0.000 2.467 380 D HA 0.240 4.880 4.640 0.000 0.000 0.245 380 D C 0.299 176.611 176.300 0.020 0.000 1.038 380 D CA -0.579 53.440 54.000 0.031 0.000 1.038 380 D CB 0.493 41.310 40.800 0.029 0.000 1.278 380 D HN 0.351 nan 8.370 nan 0.000 0.564 381 D N -0.264 120.180 120.400 0.074 0.000 2.126 381 D HA -0.234 4.406 4.640 0.000 0.000 0.190 381 D C 2.005 178.254 176.300 -0.086 0.000 1.001 381 D CA 2.605 56.642 54.000 0.060 0.000 0.841 381 D CB -0.519 40.518 40.800 0.395 0.000 0.949 381 D HN 0.526 nan 8.370 nan 0.000 0.446 382 S N 0.621 116.297 115.700 -0.040 0.000 2.400 382 S HA -0.171 4.299 4.470 0.000 0.000 0.232 382 S C 1.523 176.080 174.600 -0.071 0.000 1.025 382 S CA 1.200 59.306 58.200 -0.157 0.000 0.993 382 S CB -0.137 62.777 63.200 -0.477 0.000 0.808 382 S HN 0.091 nan 8.310 nan 0.000 0.478 383 D N 2.070 122.447 120.400 -0.038 0.000 2.084 383 D HA 0.033 4.673 4.640 0.000 0.000 0.196 383 D C 2.080 178.412 176.300 0.053 0.000 0.985 383 D CA 1.134 55.150 54.000 0.027 0.000 0.826 383 D CB -0.501 40.325 40.800 0.043 0.000 0.978 383 D HN 0.383 nan 8.370 nan 0.000 0.456 384 L N 0.977 122.198 121.223 -0.005 0.000 2.079 384 L HA -0.166 4.174 4.340 0.000 0.000 0.210 384 L C 2.599 179.442 176.870 -0.046 0.000 1.081 384 L CA 1.016 55.894 54.840 0.064 0.000 0.752 384 L CB -0.485 41.586 42.059 0.021 0.000 0.896 384 L HN -0.035 nan 8.230 nan 0.000 0.433 385 A N 0.771 123.389 122.820 -0.337 0.000 1.865 385 A HA -0.220 4.100 4.320 0.000 0.000 0.217 385 A C 2.207 179.889 177.584 0.162 0.000 1.191 385 A CA 1.919 53.822 52.037 -0.223 0.000 0.623 385 A CB -0.740 18.166 19.000 -0.156 0.000 0.826 385 A HN 0.378 nan 8.150 nan 0.000 0.444 386 I N -1.980 118.694 120.570 0.174 0.000 2.252 386 I HA -0.202 3.968 4.170 0.000 0.000 0.245 386 I C 2.375 178.650 176.117 0.264 0.000 1.102 386 I CA 1.442 62.876 61.300 0.223 0.000 1.385 386 I CB -0.442 37.672 38.000 0.191 0.000 1.064 386 I HN 0.409 nan 8.210 nan 0.000 0.414 387 F N 2.578 122.605 119.950 0.128 0.000 2.095 387 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 387 F C 2.309 178.198 175.800 0.148 0.000 1.104 387 F CA 1.898 59.986 58.000 0.148 0.000 1.232 387 F CB -0.450 38.648 39.000 0.162 0.000 0.987 387 F HN 0.100 nan 8.300 nan 0.000 0.475 388 I N 0.212 120.761 120.570 -0.034 0.000 2.394 388 I HA 0.014 4.184 4.170 0.000 0.000 0.251 388 I C 2.183 178.307 176.117 0.011 0.000 1.136 388 I CA 1.665 62.889 61.300 -0.126 0.000 1.425 388 I CB -1.290 36.725 38.000 0.025 0.000 1.079 388 I HN 0.054 nan 8.210 nan 0.000 0.425 389 A N 0.914 123.830 122.820 0.160 0.000 1.902 389 A HA -0.097 4.223 4.320 0.000 0.000 0.217 389 A C 2.397 180.018 177.584 0.062 0.000 1.181 389 A CA 2.143 54.267 52.037 0.146 0.000 0.623 389 A CB -1.327 17.779 19.000 0.178 0.000 0.818 389 A HN 0.358 nan 8.150 nan 0.000 0.443 390 V N 0.358 120.298 119.914 0.043 0.000 2.332 390 V HA -0.294 3.826 4.120 0.000 0.000 0.248 390 V C 2.426 178.502 176.094 -0.030 0.000 1.055 390 V CA 2.151 64.473 62.300 0.037 0.000 1.038 390 V CB -0.625 31.249 31.823 0.085 0.000 0.651 390 V HN 0.590 nan 8.190 nan 0.000 0.450 391 I N -0.536 119.940 120.570 -0.156 0.000 2.286 391 I HA -0.260 3.910 4.170 0.000 0.000 0.248 391 I C 2.220 178.314 176.117 -0.039 0.000 1.115 391 I CA 1.700 62.907 61.300 -0.154 0.000 1.392 391 I CB -0.301 37.522 38.000 -0.295 0.000 1.065 391 I HN 0.271 nan 8.210 nan 0.000 0.418 392 I N 0.231 120.797 120.570 -0.006 0.000 2.252 392 I HA -0.212 3.958 4.170 0.000 0.000 0.245 392 I C 1.292 177.477 176.117 0.114 0.000 1.102 392 I CA 0.826 62.157 61.300 0.052 0.000 1.385 392 I CB -0.145 37.864 38.000 0.015 0.000 1.064 392 I HN 0.151 nan 8.210 nan 0.000 0.414 393 L N 1.948 123.233 121.223 0.104 0.000 2.919 393 L HA 0.119 4.459 4.340 0.000 0.000 0.242 393 L C 0.257 177.174 176.870 0.078 0.000 1.366 393 L CA 0.578 55.489 54.840 0.118 0.000 1.212 393 L CB -1.332 40.795 42.059 0.114 0.000 1.604 393 L HN 0.073 nan 8.230 nan 0.000 0.433 394 S N 0.210 115.951 115.700 0.069 0.000 2.416 394 S HA 0.260 4.730 4.470 0.000 0.000 0.287 394 S C 1.465 176.087 174.600 0.035 0.000 1.139 394 S CA -0.282 57.944 58.200 0.044 0.000 1.058 394 S CB 1.413 64.633 63.200 0.034 0.000 0.967 394 S HN 0.610 nan 8.310 nan 0.000 0.495 395 G N 1.966 110.782 108.800 0.026 0.000 2.679 395 G HA2 -0.112 3.848 3.960 0.000 0.000 0.212 395 G HA3 -0.112 3.848 3.960 0.000 0.000 0.212 395 G C 0.740 175.637 174.900 -0.006 0.000 1.137 395 G CA 0.142 45.250 45.100 0.014 0.000 0.787 395 G HN 0.775 nan 8.290 nan 0.000 0.534 396 D N -0.100 120.290 120.400 -0.016 0.000 2.358 396 D HA 0.059 4.699 4.640 0.000 0.000 0.224 396 D C 0.422 176.668 176.300 -0.091 0.000 1.123 396 D CA -0.442 53.532 54.000 -0.043 0.000 0.833 396 D CB 0.156 40.934 40.800 -0.037 0.000 0.946 396 D HN -0.072 nan 8.370 nan 0.000 0.505 397 R N 2.211 122.657 120.500 -0.091 0.000 2.438 397 R HA 0.307 4.647 4.340 0.000 0.000 0.287 397 R C -2.161 174.006 176.300 -0.222 0.000 1.077 397 R CA -1.984 53.993 56.100 -0.206 0.000 1.034 397 R CB -0.239 30.018 30.300 -0.071 0.000 0.993 397 R HN 0.189 nan 8.270 nan 0.000 0.459 398 P HA 0.038 nan 4.420 nan 0.000 0.271 398 P C 0.518 177.766 177.300 -0.087 0.000 1.216 398 P CA 0.307 63.273 63.100 -0.223 0.000 0.776 398 P CB 0.699 32.233 31.700 -0.276 0.000 0.881 399 G N 1.911 110.694 108.800 -0.028 0.000 2.176 399 G HA2 -0.236 3.725 3.960 0.000 0.000 0.253 399 G HA3 -0.236 3.725 3.960 0.000 0.000 0.253 399 G C 0.140 175.051 174.900 0.018 0.000 0.979 399 G CA -0.230 44.881 45.100 0.018 0.000 0.641 399 G HN 0.494 nan 8.290 nan 0.000 0.530 400 L N 0.769 121.994 121.223 0.005 0.000 2.559 400 L HA 0.124 4.464 4.340 0.000 0.000 0.274 400 L C 1.896 178.764 176.870 -0.004 0.000 1.205 400 L CA -0.672 54.171 54.840 0.005 0.000 0.907 400 L CB 0.504 42.562 42.059 -0.001 0.000 1.153 400 L HN 0.050 nan 8.230 nan 0.000 0.490 401 L N 2.873 124.093 121.223 -0.006 0.000 2.313 401 L HA 0.065 4.406 4.340 0.000 0.000 0.214 401 L C 0.676 177.537 176.870 -0.014 0.000 1.119 401 L CA 1.167 56.000 54.840 -0.010 0.000 0.809 401 L CB -0.741 41.310 42.059 -0.013 0.000 0.933 401 L HN 0.648 nan 8.230 nan 0.000 0.449 402 N N -1.470 117.220 118.700 -0.017 0.000 2.701 402 N HA 0.105 4.845 4.740 0.000 0.000 0.258 402 N C 0.514 176.015 175.510 -0.015 0.000 1.262 402 N CA 0.009 53.049 53.050 -0.018 0.000 0.780 402 N CB 0.876 39.348 38.487 -0.024 0.000 1.380 402 N HN -0.228 nan 8.380 nan 0.000 0.548 403 V N 2.776 122.684 119.914 -0.009 0.000 2.427 403 V HA -0.163 3.957 4.120 0.000 0.000 0.248 403 V C 2.484 178.578 176.094 0.000 0.000 1.051 403 V CA 1.506 63.804 62.300 -0.004 0.000 1.048 403 V CB -0.349 31.471 31.823 -0.003 0.000 0.666 403 V HN 0.604 nan 8.190 nan 0.000 0.456 404 K N 0.752 121.151 120.400 -0.001 0.000 2.000 404 K HA -0.215 4.105 4.320 0.000 0.000 0.218 404 K C 0.041 176.643 176.600 0.005 0.000 1.053 404 K CA 2.401 58.690 56.287 0.003 0.000 0.946 404 K CB -1.329 31.171 32.500 0.000 0.000 0.723 404 K HN 0.424 nan 8.250 nan 0.000 0.446 405 P HA -0.180 nan 4.420 nan 0.000 0.215 405 P C 1.647 178.951 177.300 0.007 0.000 1.153 405 P CA 1.571 64.669 63.100 -0.002 0.000 0.853 405 P CB -0.174 31.516 31.700 -0.017 0.000 0.788 406 I N 0.111 120.684 120.570 0.006 0.000 2.142 406 I HA -0.228 3.942 4.170 0.000 0.000 0.240 406 I C 2.772 178.912 176.117 0.038 0.000 1.078 406 I CA 1.693 63.008 61.300 0.025 0.000 1.343 406 I CB -0.810 37.203 38.000 0.022 0.000 1.046 406 I HN -0.023 nan 8.210 nan 0.000 0.405 407 E N 0.810 121.027 120.200 0.029 0.000 2.153 407 E HA -0.246 4.104 4.350 0.000 0.000 0.194 407 E C 1.661 178.284 176.600 0.038 0.000 0.988 407 E CA 1.247 57.668 56.400 0.034 0.000 0.811 407 E CB 0.102 29.817 29.700 0.025 0.000 0.746 407 E HN 0.369 nan 8.360 nan 0.000 0.466 408 D N -0.193 120.225 120.400 0.030 0.000 2.178 408 D HA -0.105 4.535 4.640 0.000 0.000 0.202 408 D C 1.816 178.139 176.300 0.039 0.000 0.974 408 D CA 0.793 54.811 54.000 0.030 0.000 0.841 408 D CB 0.087 40.899 40.800 0.020 0.000 0.953 408 D HN 0.313 nan 8.370 nan 0.000 0.478 409 I N 0.335 120.932 120.570 0.045 0.000 2.400 409 I HA -0.164 4.006 4.170 0.000 0.000 0.248 409 I C 2.524 178.683 176.117 0.071 0.000 1.109 409 I CA 0.485 61.820 61.300 0.057 0.000 1.425 409 I CB -0.148 37.893 38.000 0.068 0.000 1.094 409 I HN -0.072 nan 8.210 nan 0.000 0.425 410 Q N 0.981 120.826 119.800 0.074 0.000 2.170 410 Q HA -0.300 4.040 4.340 0.000 0.000 0.203 410 Q C 1.690 177.747 176.000 0.094 0.000 0.976 410 Q CA 2.209 58.064 55.803 0.086 0.000 0.858 410 Q CB -0.019 28.766 28.738 0.077 0.000 0.907 410 Q HN 0.456 nan 8.270 nan 0.000 0.433 411 D N -0.106 120.342 120.400 0.079 0.000 2.117 411 D HA -0.196 4.444 4.640 0.000 0.000 0.197 411 D C 1.645 177.993 176.300 0.080 0.000 0.987 411 D CA 1.583 55.632 54.000 0.082 0.000 0.829 411 D CB -0.235 40.602 40.800 0.061 0.000 0.961 411 D HN 0.359 nan 8.370 nan 0.000 0.460 412 N N -0.844 117.896 118.700 0.066 0.000 2.270 412 N HA -0.096 4.644 4.740 0.000 0.000 0.181 412 N C 1.890 177.443 175.510 0.072 0.000 1.016 412 N CA 0.330 53.414 53.050 0.057 0.000 0.870 412 N CB 0.024 38.538 38.487 0.045 0.000 0.979 412 N HN 0.225 nan 8.380 nan 0.000 0.431 413 L N 0.677 121.956 121.223 0.093 0.000 2.109 413 L HA -0.087 4.253 4.340 0.000 0.000 0.207 413 L C 2.216 179.174 176.870 0.147 0.000 1.086 413 L CA 0.573 55.483 54.840 0.116 0.000 0.760 413 L CB -0.255 41.879 42.059 0.124 0.000 0.910 413 L HN 0.222 nan 8.230 nan 0.000 0.437 414 L N -0.752 120.573 121.223 0.169 0.000 2.131 414 L HA -0.223 4.117 4.340 0.000 0.000 0.210 414 L C 2.632 179.584 176.870 0.137 0.000 1.092 414 L CA 1.231 56.227 54.840 0.261 0.000 0.759 414 L CB -0.401 41.836 42.059 0.297 0.000 0.903 414 L HN 0.346 nan 8.230 nan 0.000 0.435 415 Q N -0.462 119.372 119.800 0.057 0.000 2.083 415 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 415 Q C 2.487 178.456 176.000 -0.052 0.000 0.969 415 Q CA 1.359 57.141 55.803 -0.035 0.000 0.838 415 Q CB -0.226 28.508 28.738 -0.008 0.000 0.900 415 Q HN 0.543 nan 8.270 nan 0.000 0.436 416 A N 0.970 123.797 122.820 0.013 0.000 1.902 416 A HA -0.175 4.145 4.320 0.000 0.000 0.217 416 A C 2.049 179.646 177.584 0.021 0.000 1.181 416 A CA 1.130 53.180 52.037 0.022 0.000 0.623 416 A CB -0.568 18.468 19.000 0.061 0.000 0.818 416 A HN 0.337 nan 8.150 nan 0.000 0.443 417 L N 0.218 121.481 121.223 0.067 0.000 2.027 417 L HA -0.136 4.204 4.340 0.000 0.000 0.206 417 L C 2.320 179.176 176.870 -0.024 0.000 1.074 417 L CA 2.740 57.648 54.840 0.115 0.000 0.745 417 L CB -0.705 41.534 42.059 0.300 0.000 0.898 417 L HN 0.620 nan 8.230 nan 0.000 0.433 418 E N -0.826 119.181 120.200 -0.321 0.000 2.118 418 E HA -0.283 4.068 4.350 0.000 0.000 0.195 418 E C 2.160 178.571 176.600 -0.316 0.000 0.992 418 E CA 1.697 57.657 56.400 -0.732 0.000 0.804 418 E CB -0.275 28.663 29.700 -1.271 0.000 0.741 418 E HN 0.467 nan 8.360 nan 0.000 0.458 419 L N 0.939 122.047 121.223 -0.192 0.000 2.072 419 L HA -0.118 4.222 4.340 0.000 0.000 0.205 419 L C 2.453 179.285 176.870 -0.064 0.000 1.079 419 L CA 1.890 56.664 54.840 -0.109 0.000 0.752 419 L CB -0.607 41.406 42.059 -0.076 0.000 0.906 419 L HN 0.154 nan 8.230 nan 0.000 0.436 420 Q N -0.147 119.628 119.800 -0.040 0.000 2.061 420 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 420 Q C 2.070 178.077 176.000 0.012 0.000 0.984 420 Q CA 2.276 58.071 55.803 -0.015 0.000 0.846 420 Q CB -0.577 28.170 28.738 0.015 0.000 0.902 420 Q HN 0.616 nan 8.270 nan 0.000 0.421 421 L N -0.181 121.071 121.223 0.049 0.000 2.056 421 L HA -0.158 4.182 4.340 0.000 0.000 0.207 421 L C 2.457 179.390 176.870 0.105 0.000 1.078 421 L CA 1.498 56.426 54.840 0.146 0.000 0.749 421 L CB -0.373 41.759 42.059 0.123 0.000 0.901 421 L HN 0.207 nan 8.230 nan 0.000 0.433 422 K N 0.023 120.431 120.400 0.013 0.000 2.097 422 K HA -0.102 4.219 4.320 0.000 0.000 0.205 422 K C 2.073 178.661 176.600 -0.020 0.000 1.050 422 K CA 1.068 57.353 56.287 -0.003 0.000 0.938 422 K CB -0.024 32.453 32.500 -0.040 0.000 0.718 422 K HN 0.244 nan 8.250 nan 0.000 0.442 423 L N 0.402 121.599 121.223 -0.042 0.000 2.131 423 L HA -0.100 4.240 4.340 0.000 0.000 0.206 423 L C 2.089 178.893 176.870 -0.110 0.000 1.087 423 L CA 0.749 55.551 54.840 -0.064 0.000 0.767 423 L CB -0.361 41.660 42.059 -0.064 0.000 0.917 423 L HN 0.164 nan 8.230 nan 0.000 0.441 424 N N -0.868 117.739 118.700 -0.155 0.000 2.409 424 N HA -0.104 4.636 4.740 0.000 0.000 0.179 424 N C 0.305 175.429 175.510 -0.642 0.000 1.032 424 N CA 0.874 53.701 53.050 -0.371 0.000 0.898 424 N CB 0.267 38.524 38.487 -0.383 0.000 0.971 424 N HN 0.291 nan 8.380 nan 0.000 0.441 425 H N -1.440 117.602 119.070 -0.045 0.000 2.490 425 H HA 0.236 4.792 4.556 0.000 0.000 0.230 425 H C -1.948 173.360 175.328 -0.033 0.000 1.417 425 H CA -1.264 54.759 56.048 -0.042 0.000 1.449 425 H CB 1.691 31.425 29.762 -0.047 0.000 1.649 425 H HN 0.148 nan 8.280 nan 0.000 0.519 426 P HA -0.201 nan 4.420 nan 0.000 0.213 426 P C 1.508 178.823 177.300 0.026 0.000 1.170 426 P CA 1.448 64.556 63.100 0.013 0.000 0.898 426 P CB 0.496 32.189 31.700 -0.011 0.000 0.787 427 E N -0.271 119.944 120.200 0.025 0.000 2.153 427 E HA -0.090 4.260 4.350 0.000 0.000 0.194 427 E C 1.109 177.723 176.600 0.023 0.000 0.988 427 E CA 0.836 57.248 56.400 0.020 0.000 0.811 427 E CB -1.691 28.017 29.700 0.014 0.000 0.746 427 E HN 0.002 nan 8.360 nan 0.000 0.466 428 S N 1.190 116.915 115.700 0.043 0.000 3.355 428 S HA 0.085 4.555 4.470 0.000 0.000 0.293 428 S C 0.029 174.635 174.600 0.009 0.000 1.197 428 S CA -0.092 58.115 58.200 0.012 0.000 1.117 428 S CB -0.907 62.285 63.200 -0.013 0.000 1.587 428 S HN 0.324 nan 8.310 nan 0.000 0.536 429 S N 3.267 118.970 115.700 0.006 0.000 2.563 429 S HA 0.022 4.492 4.470 0.000 0.000 0.294 429 S C 0.751 175.360 174.600 0.014 0.000 1.279 429 S CA 0.229 58.436 58.200 0.012 0.000 1.069 429 S CB 0.058 63.262 63.200 0.007 0.000 0.828 429 S HN 0.860 nan 8.310 nan 0.000 0.497 430 Q N 2.074 121.896 119.800 0.036 0.000 2.437 430 Q HA -0.192 4.148 4.340 0.000 0.000 0.274 430 Q C 0.423 176.452 176.000 0.049 0.000 1.165 430 Q CA 0.875 56.712 55.803 0.056 0.000 0.925 430 Q CB -1.731 27.029 28.738 0.038 0.000 1.327 430 Q HN 0.779 nan 8.270 nan 0.000 0.505 431 L N -0.732 120.513 121.223 0.036 0.000 2.083 431 L HA -0.069 4.271 4.340 0.000 0.000 0.209 431 L C 1.588 178.484 176.870 0.045 0.000 1.083 431 L CA 2.380 57.212 54.840 -0.014 0.000 0.752 431 L CB -0.570 41.442 42.059 -0.078 0.000 0.899 431 L HN 0.564 nan 8.230 nan 0.000 0.433 432 F N 0.491 120.414 119.950 -0.044 0.000 2.091 432 F HA -0.299 4.228 4.527 0.001 0.000 0.299 432 F C 2.312 178.112 175.800 -0.001 0.000 1.103 432 F CA 1.734 59.726 58.000 -0.015 0.000 1.228 432 F CB -0.932 38.075 39.000 0.012 0.000 0.984 432 F HN 0.163 nan 8.300 nan 0.000 0.477 433 A N 0.086 122.887 122.820 -0.032 0.000 1.902 433 A HA -0.203 4.117 4.320 0.000 0.000 0.217 433 A C 2.284 179.803 177.584 -0.108 0.000 1.181 433 A CA 1.860 53.819 52.037 -0.129 0.000 0.623 433 A CB -0.693 18.297 19.000 -0.017 0.000 0.818 433 A HN 0.478 nan 8.150 nan 0.000 0.443 434 K N -0.905 119.456 120.400 -0.066 0.000 2.097 434 K HA -0.100 4.220 4.320 0.000 0.000 0.206 434 K C 1.913 178.471 176.600 -0.070 0.000 1.049 434 K CA 1.297 57.548 56.287 -0.060 0.000 0.933 434 K CB -0.348 32.111 32.500 -0.068 0.000 0.717 434 K HN 0.403 nan 8.250 nan 0.000 0.442 435 L N 1.451 122.603 121.223 -0.119 0.000 2.027 435 L HA -0.122 4.218 4.340 0.000 0.000 0.206 435 L C 1.868 178.707 176.870 -0.052 0.000 1.074 435 L CA 1.530 56.278 54.840 -0.153 0.000 0.745 435 L CB -0.407 41.500 42.059 -0.253 0.000 0.898 435 L HN 0.103 nan 8.230 nan 0.000 0.433 436 L N -0.245 120.913 121.223 -0.108 0.000 2.131 436 L HA -0.223 4.117 4.340 0.000 0.000 0.210 436 L C 2.603 179.482 176.870 0.015 0.000 1.092 436 L CA 1.587 56.395 54.840 -0.054 0.000 0.759 436 L CB -0.643 41.258 42.059 -0.264 0.000 0.903 436 L HN 0.564 nan 8.230 nan 0.000 0.435 437 Q N -0.811 118.988 119.800 -0.001 0.000 2.451 437 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 437 Q C 1.612 177.666 176.000 0.090 0.000 0.947 437 Q CA 0.549 56.371 55.803 0.032 0.000 0.937 437 Q CB -0.026 28.718 28.738 0.011 0.000 1.025 437 Q HN 0.159 nan 8.270 nan 0.000 0.511 438 K N 0.709 121.193 120.400 0.140 0.000 2.418 438 K HA 0.172 4.492 4.320 0.000 0.000 0.195 438 K C 1.486 178.249 176.600 0.272 0.000 1.035 438 K CA 0.478 56.914 56.287 0.249 0.000 1.003 438 K CB 0.051 32.761 32.500 0.350 0.000 0.793 438 K HN 0.205 nan 8.250 nan 0.000 0.494 439 M N -0.030 119.705 119.600 0.225 0.000 2.630 439 M HA -0.112 4.368 4.480 0.000 0.000 0.254 439 M C 1.447 177.801 176.300 0.091 0.000 1.092 439 M CA 1.256 56.670 55.300 0.190 0.000 1.087 439 M CB 0.006 32.715 32.600 0.181 0.000 1.453 439 M HN 0.252 nan 8.290 nan 0.000 0.509 440 T N -3.652 110.953 114.554 0.084 0.000 2.976 440 T HA -0.026 4.324 4.350 0.000 0.000 0.257 440 T C 1.073 175.792 174.700 0.031 0.000 1.051 440 T CA 1.138 63.265 62.100 0.045 0.000 1.141 440 T CB -0.308 68.586 68.868 0.043 0.000 0.881 440 T HN 0.249 nan 8.240 nan 0.000 0.461 441 D N 1.740 122.183 120.400 0.073 0.000 2.123 441 D HA -0.029 4.611 4.640 0.000 0.000 0.196 441 D C 2.029 178.243 176.300 -0.143 0.000 0.992 441 D CA 1.052 55.088 54.000 0.060 0.000 0.833 441 D CB -0.410 40.565 40.800 0.292 0.000 0.954 441 D HN 0.316 nan 8.370 nan 0.000 0.455 442 L N -0.084 121.008 121.223 -0.219 0.000 2.017 442 L HA -0.161 4.180 4.340 0.000 0.000 0.208 442 L C 2.498 179.283 176.870 -0.141 0.000 1.073 442 L CA 1.013 55.655 54.840 -0.331 0.000 0.745 442 L CB -0.210 41.718 42.059 -0.219 0.000 0.894 442 L HN -0.073 nan 8.230 nan 0.000 0.432 443 R N -0.333 120.130 120.500 -0.062 0.000 2.103 443 R HA -0.184 4.156 4.340 0.000 0.000 0.242 443 R C 2.409 178.691 176.300 -0.031 0.000 1.142 443 R CA 1.381 57.466 56.100 -0.026 0.000 0.960 443 R CB -0.283 30.011 30.300 -0.009 0.000 0.858 443 R HN 0.339 nan 8.270 nan 0.000 0.439 444 Q N -0.346 119.428 119.800 -0.043 0.000 2.119 444 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 444 Q C 2.006 177.970 176.000 -0.059 0.000 0.972 444 Q CA 0.900 56.681 55.803 -0.037 0.000 0.847 444 Q CB -0.030 28.695 28.738 -0.023 0.000 0.903 444 Q HN 0.343 nan 8.270 nan 0.000 0.433 445 I N 0.310 120.807 120.570 -0.121 0.000 2.394 445 I HA -0.180 3.990 4.170 0.000 0.000 0.251 445 I C 2.284 178.347 176.117 -0.090 0.000 1.136 445 I CA 0.830 62.022 61.300 -0.180 0.000 1.425 445 I CB -0.830 36.940 38.000 -0.384 0.000 1.079 445 I HN -0.029 nan 8.210 nan 0.000 0.425 446 V N 0.483 120.392 119.914 -0.008 0.000 2.302 446 V HA -0.193 3.927 4.120 0.000 0.000 0.243 446 V C 2.509 178.618 176.094 0.025 0.000 1.036 446 V CA 1.999 64.335 62.300 0.060 0.000 1.020 446 V CB -1.110 30.737 31.823 0.041 0.000 0.657 446 V HN 0.366 nan 8.190 nan 0.000 0.453 447 T N -0.199 114.357 114.554 0.003 0.000 2.720 447 T HA -0.281 4.069 4.350 0.000 0.000 0.268 447 T C 1.828 176.535 174.700 0.011 0.000 1.037 447 T CA 1.956 64.057 62.100 0.002 0.000 1.144 447 T CB -0.256 68.609 68.868 -0.005 0.000 0.864 447 T HN 0.611 nan 8.240 nan 0.000 0.444 448 E N -0.146 120.060 120.200 0.010 0.000 2.274 448 E HA -0.187 4.163 4.350 0.000 0.000 0.194 448 E C 2.112 178.729 176.600 0.028 0.000 0.996 448 E CA 0.538 56.939 56.400 0.003 0.000 0.840 448 E CB -0.016 29.675 29.700 -0.016 0.000 0.772 448 E HN 0.594 nan 8.360 nan 0.000 0.491 449 H N 0.210 119.263 119.070 -0.029 0.000 2.384 449 H HA -0.060 4.496 4.556 0.000 0.000 0.300 449 H C 2.046 177.386 175.328 0.020 0.000 1.057 449 H CA 1.673 57.733 56.048 0.019 0.000 1.370 449 H CB 0.168 29.986 29.762 0.094 0.000 1.417 449 H HN 0.209 nan 8.280 nan 0.000 0.527 450 V N -0.007 120.001 119.914 0.156 0.000 2.913 450 V HA -0.131 3.989 4.120 0.000 0.000 0.260 450 V C 2.097 178.179 176.094 -0.020 0.000 1.098 450 V CA 1.172 63.519 62.300 0.078 0.000 1.121 450 V CB -0.287 31.564 31.823 0.045 0.000 0.714 450 V HN 0.230 nan 8.190 nan 0.000 0.487 451 Q N 0.739 120.515 119.800 -0.041 0.000 2.062 451 Q HA 0.101 4.441 4.340 0.000 0.000 0.196 451 Q C 2.367 178.297 176.000 -0.117 0.000 0.967 451 Q CA 1.630 57.395 55.803 -0.064 0.000 0.832 451 Q CB -0.395 28.312 28.738 -0.051 0.000 0.899 451 Q HN 0.621 nan 8.270 nan 0.000 0.442 452 L N 0.417 121.537 121.223 -0.171 0.000 2.141 452 L HA -0.123 4.217 4.340 0.000 0.000 0.209 452 L C 2.287 178.975 176.870 -0.303 0.000 1.094 452 L CA 0.451 55.139 54.840 -0.252 0.000 0.763 452 L CB -0.483 41.398 42.059 -0.296 0.000 0.908 452 L HN 0.210 nan 8.230 nan 0.000 0.437 453 L N 0.397 121.453 121.223 -0.277 0.000 2.131 453 L HA -0.239 4.101 4.340 0.000 0.000 0.210 453 L C 2.501 179.301 176.870 -0.116 0.000 1.092 453 L CA 1.749 56.471 54.840 -0.196 0.000 0.759 453 L CB -0.862 41.159 42.059 -0.064 0.000 0.903 453 L HN 0.468 nan 8.230 nan 0.000 0.435 454 Q N -0.761 118.979 119.800 -0.099 0.000 1.965 454 Q HA -0.157 4.184 4.340 0.000 0.000 0.200 454 Q C 2.124 178.069 176.000 -0.091 0.000 0.981 454 Q CA 2.397 58.160 55.803 -0.067 0.000 0.834 454 Q CB 0.028 28.733 28.738 -0.054 0.000 0.900 454 Q HN 0.334 nan 8.270 nan 0.000 0.426 455 V N 1.916 121.754 119.914 -0.127 0.000 2.220 455 V HA -0.385 3.735 4.120 0.000 0.000 0.250 455 V C 2.518 178.514 176.094 -0.163 0.000 1.053 455 V CA 2.383 64.595 62.300 -0.147 0.000 1.019 455 V CB -0.961 30.745 31.823 -0.194 0.000 0.646 455 V HN 0.438 nan 8.190 nan 0.000 0.455 456 I N -0.271 120.149 120.570 -0.250 0.000 2.093 456 I HA -0.405 3.765 4.170 0.000 0.000 0.239 456 I C 2.482 178.546 176.117 -0.088 0.000 1.026 456 I CA 2.442 63.595 61.300 -0.245 0.000 1.295 456 I CB -0.611 37.174 38.000 -0.359 0.000 1.007 456 I HN 0.257 nan 8.210 nan 0.000 0.401 457 K N 1.237 121.608 120.400 -0.048 0.000 2.587 457 K HA -0.167 4.153 4.320 0.000 0.000 0.196 457 K C 0.331 176.934 176.600 0.004 0.000 1.046 457 K CA 1.311 57.604 56.287 0.010 0.000 0.930 457 K CB -0.135 32.375 32.500 0.017 0.000 0.771 457 K HN 0.364 nan 8.250 nan 0.000 0.492 458 K N -0.912 119.475 120.400 -0.023 0.000 3.167 458 K HA 0.173 4.494 4.320 0.000 0.000 0.208 458 K C -0.277 176.311 176.600 -0.020 0.000 1.159 458 K CA -0.090 56.186 56.287 -0.019 0.000 1.018 458 K CB 1.269 33.750 32.500 -0.032 0.000 0.927 458 K HN -0.001 nan 8.250 nan 0.000 0.476 459 T N -1.453 113.103 114.554 0.003 0.000 3.661 459 T HA 0.047 4.397 4.350 0.000 0.000 0.243 459 T C -0.304 174.432 174.700 0.062 0.000 0.931 459 T CA -0.253 61.864 62.100 0.028 0.000 1.115 459 T CB 0.609 69.495 68.868 0.030 0.000 1.115 459 T HN 0.070 nan 8.240 nan 0.000 0.378 460 E N 1.281 121.534 120.200 0.089 0.000 2.249 460 E HA 0.699 5.050 4.350 0.000 0.000 0.263 460 E C -1.147 175.514 176.600 0.102 0.000 0.950 460 E CA -0.110 56.358 56.400 0.114 0.000 0.827 460 E CB 2.213 32.023 29.700 0.184 0.000 1.220 460 E HN 0.402 nan 8.360 nan 0.000 0.411 467 P HA -0.145 nan 4.420 nan 0.000 0.217 467 P C 1.741 179.052 177.300 0.019 0.000 1.151 467 P CA 1.335 64.493 63.100 0.096 0.000 0.849 467 P CB -0.018 31.739 31.700 0.095 0.000 0.787 468 L N -1.383 119.853 121.223 0.022 0.000 2.156 468 L HA -0.028 4.313 4.340 0.000 0.000 0.208 468 L C 2.152 179.020 176.870 -0.004 0.000 1.095 468 L CA 1.410 56.255 54.840 0.008 0.000 0.770 468 L CB -1.351 40.721 42.059 0.022 0.000 0.914 468 L HN -0.066 nan 8.230 nan 0.000 0.439 469 L N -0.961 120.253 121.223 -0.014 0.000 2.093 469 L HA -0.233 4.107 4.340 0.000 0.000 0.208 469 L C 2.513 179.389 176.870 0.010 0.000 1.085 469 L CA 1.428 56.284 54.840 0.026 0.000 0.755 469 L CB -0.131 41.905 42.059 -0.038 0.000 0.904 469 L HN 0.470 nan 8.230 nan 0.000 0.435 470 Q N -0.384 119.335 119.800 -0.135 0.000 2.167 470 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 470 Q C 1.914 177.904 176.000 -0.017 0.000 0.970 470 Q CA 1.700 57.451 55.803 -0.086 0.000 0.855 470 Q CB 0.107 28.785 28.738 -0.100 0.000 0.911 470 Q HN 0.364 nan 8.270 nan 0.000 0.438 471 E N 0.560 120.741 120.200 -0.032 0.000 2.107 471 E HA -0.097 4.253 4.350 0.000 0.000 0.191 471 E C 1.668 178.207 176.600 -0.101 0.000 0.982 471 E CA 1.140 57.513 56.400 -0.044 0.000 0.809 471 E CB -0.135 29.543 29.700 -0.036 0.000 0.756 471 E HN 0.538 nan 8.360 nan 0.000 0.459 472 I N -0.700 119.777 120.570 -0.156 0.000 2.286 472 I HA -0.203 3.967 4.170 0.000 0.000 0.245 472 I C 0.884 176.650 176.117 -0.584 0.000 1.104 472 I CA 0.926 61.993 61.300 -0.389 0.000 1.397 472 I CB -0.161 37.509 38.000 -0.550 0.000 1.072 472 I HN 0.068 nan 8.210 nan 0.000 0.417 473 Y N 1.347 121.617 120.300 -0.049 0.000 2.645 473 Y HA 0.196 4.746 4.550 0.000 0.000 0.307 473 Y C 1.581 177.466 175.900 -0.024 0.000 1.151 473 Y CA -0.499 57.572 58.100 -0.048 0.000 1.291 473 Y CB -0.685 37.746 38.460 -0.049 0.000 1.135 473 Y HN -0.010 nan 8.280 nan 0.000 0.523 474 K N 0.436 120.847 120.400 0.018 0.000 2.384 474 K HA -0.244 4.076 4.320 0.000 0.000 0.230 474 K C 0.331 176.981 176.600 0.084 0.000 0.752 474 K CA 1.900 58.210 56.287 0.038 0.000 0.942 474 K CB -0.310 32.190 32.500 0.000 0.000 0.457 474 K HN 0.244 nan 8.250 nan 0.000 0.903 475 D N 0.000 120.445 120.400 0.075 0.000 6.856 475 D HA 0.000 4.640 4.640 0.000 0.000 0.175 475 D CA 0.000 54.075 54.000 0.126 0.000 0.868 475 D CB 0.000 40.863 40.800 0.105 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683