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 2vsr_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPXXXXXKE 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 KKTXXXXXXH PLLQEIYK 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 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.001 0.000 0.812 208 S N 2.547 118.244 115.700 -0.004 0.000 2.442 208 S HA -0.109 4.363 4.470 0.004 0.000 0.236 208 S C 1.799 176.398 174.600 -0.001 0.000 1.007 208 S CA 1.060 59.256 58.200 -0.006 0.000 0.965 208 S CB -0.130 63.063 63.200 -0.011 0.000 0.773 208 S HN 0.579 nan 8.310 nan 0.000 0.504 209 A N 1.807 124.627 122.820 0.001 0.000 1.930 209 A HA -0.049 4.273 4.320 0.004 0.000 0.217 209 A C 1.936 179.526 177.584 0.009 0.000 1.175 209 A CA 1.585 53.625 52.037 0.004 0.000 0.627 209 A CB -1.002 18.000 19.000 0.003 0.000 0.815 209 A HN 0.585 nan 8.150 nan 0.000 0.443 210 D N -0.361 120.043 120.400 0.008 0.000 2.178 210 D HA -0.063 4.579 4.640 0.004 0.000 0.202 210 D C 1.790 178.100 176.300 0.017 0.000 0.974 210 D CA 0.893 54.899 54.000 0.010 0.000 0.841 210 D CB -0.118 40.685 40.800 0.006 0.000 0.953 210 D HN 0.429 nan 8.370 nan 0.000 0.478 211 L N -0.249 120.983 121.223 0.015 0.000 2.109 211 L HA -0.010 4.332 4.340 0.004 0.000 0.207 211 L C 2.523 179.411 176.870 0.030 0.000 1.086 211 L CA 0.529 55.382 54.840 0.022 0.000 0.760 211 L CB -0.286 41.778 42.059 0.008 0.000 0.910 211 L HN -0.011 nan 8.230 nan 0.000 0.437 212 R N 0.318 120.831 120.500 0.022 0.000 2.092 212 R HA -0.032 4.310 4.340 0.004 0.000 0.231 212 R C 2.295 178.621 176.300 0.045 0.000 1.119 212 R CA 1.347 57.462 56.100 0.024 0.000 0.970 212 R CB -0.840 29.467 30.300 0.010 0.000 0.864 212 R HN 0.321 nan 8.270 nan 0.000 0.440 213 A N 1.331 124.178 122.820 0.044 0.000 1.902 213 A HA -0.137 4.185 4.320 0.004 0.000 0.217 213 A C 2.186 179.829 177.584 0.097 0.000 1.181 213 A CA 1.081 53.154 52.037 0.061 0.000 0.623 213 A CB -0.523 18.499 19.000 0.037 0.000 0.818 213 A HN 0.211 nan 8.150 nan 0.000 0.443 214 L N -0.124 121.149 121.223 0.083 0.000 2.046 214 L HA -0.079 4.263 4.340 0.004 0.000 0.208 214 L C 2.644 179.617 176.870 0.172 0.000 1.077 214 L CA 2.221 57.130 54.840 0.116 0.000 0.747 214 L CB -0.867 41.241 42.059 0.082 0.000 0.896 214 L HN 0.347 nan 8.230 nan 0.000 0.432 215 A N -0.466 122.431 122.820 0.130 0.000 1.877 215 A HA -0.274 4.048 4.320 0.004 0.000 0.216 215 A C 2.376 180.060 177.584 0.167 0.000 1.186 215 A CA 2.053 54.170 52.037 0.133 0.000 0.620 215 A CB -0.655 18.391 19.000 0.077 0.000 0.822 215 A HN 0.458 nan 8.150 nan 0.000 0.443 216 K N -0.515 119.975 120.400 0.150 0.000 2.057 216 K HA -0.216 4.107 4.320 0.004 0.000 0.207 216 K C 1.909 178.651 176.600 0.236 0.000 1.049 216 K CA 2.154 58.548 56.287 0.177 0.000 0.931 216 K CB -0.584 31.993 32.500 0.128 0.000 0.714 216 K HN 0.666 nan 8.250 nan 0.000 0.440 217 H N -0.016 119.134 119.070 0.133 0.000 2.319 217 H HA -0.061 4.497 4.556 0.004 0.000 0.299 217 H C 1.704 177.127 175.328 0.158 0.000 1.092 217 H CA 2.421 58.541 56.048 0.119 0.000 1.302 217 H CB -0.213 29.596 29.762 0.079 0.000 1.373 217 H HN 0.188 nan 8.280 nan 0.000 0.497 218 L N -0.897 120.424 121.223 0.163 0.000 2.046 218 L HA -0.183 4.159 4.340 0.004 0.000 0.208 218 L C 2.319 179.357 176.870 0.281 0.000 1.077 218 L CA 1.465 56.432 54.840 0.211 0.000 0.747 218 L CB -0.641 41.601 42.059 0.305 0.000 0.896 218 L HN 0.346 nan 8.230 nan 0.000 0.432 219 Y N 1.276 121.647 120.300 0.117 0.000 2.114 219 Y HA -0.300 4.252 4.550 0.003 0.000 0.284 219 Y C 2.333 178.309 175.900 0.127 0.000 1.143 219 Y CA 1.831 59.976 58.100 0.075 0.000 1.135 219 Y CB -0.319 38.154 38.460 0.021 0.000 0.980 219 Y HN 0.206 nan 8.280 nan 0.000 0.499 220 D N -0.714 119.703 120.400 0.030 0.000 2.123 220 D HA -0.208 4.434 4.640 0.004 0.000 0.196 220 D C 2.427 178.674 176.300 -0.089 0.000 0.992 220 D CA 1.676 55.632 54.000 -0.073 0.000 0.833 220 D CB -0.610 40.205 40.800 0.026 0.000 0.954 220 D HN 0.392 nan 8.370 nan 0.000 0.455 221 S N -0.701 114.965 115.700 -0.058 0.000 2.383 221 S HA -0.210 4.263 4.470 0.004 0.000 0.227 221 S C 2.046 176.733 174.600 0.145 0.000 1.026 221 S CA 0.685 58.885 58.200 -0.000 0.000 0.981 221 S CB -0.414 62.745 63.200 -0.068 0.000 0.818 221 S HN 0.333 nan 8.310 nan 0.000 0.472 222 Y N 1.719 122.056 120.300 0.060 0.000 2.181 222 Y HA -0.015 4.538 4.550 0.004 0.000 0.288 222 Y C 1.907 177.754 175.900 -0.087 0.000 1.146 222 Y CA 1.679 59.742 58.100 -0.061 0.000 1.164 222 Y CB -0.390 38.020 38.460 -0.084 0.000 0.982 222 Y HN 0.293 nan 8.280 nan 0.000 0.515 223 I N 0.445 121.037 120.570 0.036 0.000 2.315 223 I HA -0.281 3.892 4.170 0.004 0.000 0.248 223 I C 2.519 178.574 176.117 -0.103 0.000 1.117 223 I CA 1.675 62.935 61.300 -0.067 0.000 1.404 223 I CB -0.403 37.470 38.000 -0.213 0.000 1.071 223 I HN 0.232 nan 8.210 nan 0.000 0.419 224 K N 0.483 120.815 120.400 -0.113 0.000 2.155 224 K HA -0.098 4.225 4.320 0.004 0.000 0.203 224 K C 2.039 178.523 176.600 -0.194 0.000 1.052 224 K CA 1.313 57.529 56.287 -0.119 0.000 0.948 224 K CB 0.167 32.612 32.500 -0.091 0.000 0.728 224 K HN 0.116 nan 8.250 nan 0.000 0.448 225 S N -0.178 115.323 115.700 -0.330 0.000 2.458 225 S HA 0.124 4.596 4.470 0.004 0.000 0.223 225 S C -0.225 173.900 174.600 -0.792 0.000 1.019 225 S CA 0.177 58.015 58.200 -0.603 0.000 0.937 225 S CB 0.127 62.818 63.200 -0.849 0.000 0.788 225 S HN 0.134 nan 8.310 nan 0.000 0.511 226 F N 1.529 121.295 119.950 -0.307 0.000 2.347 226 F HA 0.416 4.946 4.527 0.003 0.000 0.366 226 F C -1.805 173.863 175.800 -0.220 0.000 1.107 226 F CA -2.601 55.203 58.000 -0.328 0.000 1.058 226 F CB 0.797 39.446 39.000 -0.585 0.000 1.236 226 F HN -0.079 nan 8.300 nan 0.000 0.456 227 P HA -0.201 nan 4.420 nan 0.000 0.214 227 P C 0.307 177.621 177.300 0.023 0.000 1.169 227 P CA 1.209 64.312 63.100 0.004 0.000 0.908 227 P CB 0.401 32.107 31.700 0.011 0.000 0.791 228 L N 0.515 121.758 121.223 0.033 0.000 2.282 228 L HA 0.181 4.523 4.340 0.004 0.000 0.287 228 L C 0.550 177.443 176.870 0.039 0.000 1.075 228 L CA -0.556 54.309 54.840 0.041 0.000 0.839 228 L CB 0.314 42.400 42.059 0.045 0.000 1.219 228 L HN 0.110 nan 8.230 nan 0.000 0.434 229 T N -0.221 114.376 114.554 0.072 0.000 2.816 229 T HA 0.113 4.465 4.350 0.004 0.000 0.282 229 T C 1.030 175.811 174.700 0.136 0.000 0.993 229 T CA -0.580 61.600 62.100 0.133 0.000 0.994 229 T CB 1.658 70.638 68.868 0.187 0.000 1.025 229 T HN 0.583 nan 8.240 nan 0.000 0.529 230 K N 0.379 120.888 120.400 0.182 0.000 2.057 230 K HA -0.039 4.284 4.320 0.004 0.000 0.206 230 K C 2.493 179.164 176.600 0.117 0.000 1.050 230 K CA 1.120 57.493 56.287 0.143 0.000 0.935 230 K CB -0.840 31.752 32.500 0.153 0.000 0.715 230 K HN 0.733 nan 8.250 nan 0.000 0.439 231 A N 1.797 124.692 122.820 0.125 0.000 1.940 231 A HA -0.200 4.122 4.320 0.004 0.000 0.219 231 A C 2.090 179.724 177.584 0.084 0.000 1.176 231 A CA 1.559 53.655 52.037 0.098 0.000 0.631 231 A CB -0.464 18.601 19.000 0.108 0.000 0.814 231 A HN 0.180 nan 8.150 nan 0.000 0.446 232 K N -0.131 120.323 120.400 0.091 0.000 2.025 232 K HA -0.007 4.315 4.320 0.004 0.000 0.207 232 K C 2.205 178.849 176.600 0.074 0.000 1.049 232 K CA 1.410 57.742 56.287 0.076 0.000 0.933 232 K CB -0.580 31.965 32.500 0.075 0.000 0.714 232 K HN 0.366 nan 8.250 nan 0.000 0.438 233 A N 1.665 124.536 122.820 0.084 0.000 1.972 233 A HA -0.130 4.193 4.320 0.004 0.000 0.219 233 A C 2.113 179.748 177.584 0.086 0.000 1.169 233 A CA 1.045 53.137 52.037 0.091 0.000 0.635 233 A CB -0.265 18.795 19.000 0.100 0.000 0.810 233 A HN 0.182 nan 8.150 nan 0.000 0.446 234 R N -0.343 120.203 120.500 0.077 0.000 2.075 234 R HA -0.000 4.342 4.340 0.004 0.000 0.232 234 R C 2.464 178.791 176.300 0.045 0.000 1.126 234 R CA 1.372 57.510 56.100 0.063 0.000 0.963 234 R CB -1.280 29.054 30.300 0.058 0.000 0.858 234 R HN 0.509 nan 8.270 nan 0.000 0.435 235 A N 1.723 124.569 122.820 0.044 0.000 1.908 235 A HA -0.151 4.171 4.320 0.004 0.000 0.218 235 A C 2.163 179.760 177.584 0.022 0.000 1.181 235 A CA 1.330 53.386 52.037 0.031 0.000 0.627 235 A CB -0.414 18.607 19.000 0.035 0.000 0.818 235 A HN 0.092 nan 8.150 nan 0.000 0.445 236 I N -0.120 120.469 120.570 0.033 0.000 2.163 236 I HA -0.212 3.960 4.170 0.004 0.000 0.240 236 I C 2.515 178.628 176.117 -0.007 0.000 1.081 236 I CA 1.224 62.538 61.300 0.023 0.000 1.353 236 I CB -1.550 36.482 38.000 0.053 0.000 1.054 236 I HN 0.287 nan 8.210 nan 0.000 0.407 237 L N 0.401 121.632 121.223 0.013 0.000 2.127 237 L HA -0.240 4.102 4.340 0.004 0.000 0.211 237 L C 2.622 179.460 176.870 -0.054 0.000 1.089 237 L CA 2.024 56.851 54.840 -0.022 0.000 0.757 237 L CB -0.905 41.189 42.059 0.058 0.000 0.899 237 L HN 0.468 nan 8.230 nan 0.000 0.434 238 T N -3.518 111.023 114.554 -0.023 0.000 2.898 238 T HA 0.371 4.723 4.350 0.004 0.000 0.241 238 T C 0.886 175.565 174.700 -0.035 0.000 1.024 238 T CA 0.445 62.529 62.100 -0.027 0.000 1.174 238 T CB 0.365 69.229 68.868 -0.007 0.000 0.873 238 T HN 0.302 nan 8.240 nan 0.000 0.422 239 G N 0.492 109.279 108.800 -0.021 0.000 1.950 239 G HA2 0.459 4.421 3.960 0.004 0.000 0.231 239 G HA3 0.459 4.421 3.960 0.004 0.000 0.231 239 G C -1.416 173.480 174.900 -0.007 0.000 1.685 239 G CA -0.535 44.553 45.100 -0.021 0.000 0.922 239 G HN 0.515 nan 8.290 nan 0.000 0.717 244 K N 1.771 122.181 120.400 0.016 0.000 2.349 244 K HA 0.400 4.722 4.320 0.004 0.000 0.288 244 K C 0.341 176.954 176.600 0.021 0.000 1.058 244 K CA -0.387 55.910 56.287 0.017 0.000 0.953 244 K CB 1.532 34.046 32.500 0.023 0.000 0.997 244 K HN -0.073 nan 8.250 nan 0.000 0.477 245 S N 3.945 119.651 115.700 0.010 0.000 2.642 245 S HA 0.022 4.494 4.470 0.004 0.000 0.308 245 S C -1.864 172.758 174.600 0.037 0.000 1.255 245 S CA -0.970 57.232 58.200 0.003 0.000 1.057 245 S CB -0.137 63.051 63.200 -0.020 0.000 0.785 245 S HN 0.545 nan 8.310 nan 0.000 0.500 246 P HA 0.210 nan 4.420 nan 0.000 0.274 246 P C -0.660 176.731 177.300 0.152 0.000 1.237 246 P CA -0.506 62.669 63.100 0.125 0.000 0.793 246 P CB 0.313 32.106 31.700 0.155 0.000 0.977 247 F N 1.916 121.916 119.950 0.083 0.000 2.495 247 F HA 0.220 4.749 4.527 0.004 0.000 0.365 247 F C -0.365 175.524 175.800 0.149 0.000 1.090 247 F CA -0.001 58.050 58.000 0.085 0.000 1.235 247 F CB 0.425 39.452 39.000 0.045 0.000 1.119 247 F HN -0.067 nan 8.300 nan 0.000 0.562 248 V N 8.229 127.904 119.914 -0.400 0.000 2.370 248 V HA 0.268 4.390 4.120 0.004 0.000 0.279 248 V C 0.208 176.255 176.094 -0.079 0.000 1.029 248 V CA -0.670 61.608 62.300 -0.036 0.000 0.870 248 V CB 1.252 33.119 31.823 0.074 0.000 0.984 248 V HN 0.553 nan 8.190 nan 0.000 0.451 249 I N 6.439 127.067 120.570 0.096 0.000 2.337 249 I HA 0.261 4.433 4.170 0.004 0.000 0.285 249 I C 0.281 176.278 176.117 -0.200 0.000 1.041 249 I CA -0.291 60.947 61.300 -0.102 0.000 1.199 249 I CB 0.586 38.574 38.000 -0.019 0.000 1.370 249 I HN 0.856 nan 8.210 nan 0.000 0.470 250 Y N 3.241 123.392 120.300 -0.249 0.000 2.453 250 Y HA 0.405 4.957 4.550 0.004 0.000 0.247 250 Y C -0.108 175.645 175.900 -0.244 0.000 1.124 250 Y CA -0.764 57.238 58.100 -0.164 0.000 1.243 250 Y CB 0.142 38.573 38.460 -0.048 0.000 1.213 250 Y HN 0.510 nan 8.280 nan 0.000 0.523 251 D N -1.975 117.887 120.400 -0.897 0.000 2.792 251 D HA 0.099 4.742 4.640 0.004 0.000 0.335 251 D C 0.447 176.384 176.300 -0.606 0.000 1.353 251 D CA -0.642 53.037 54.000 -0.534 0.000 0.839 251 D CB 0.385 41.096 40.800 -0.149 0.000 1.396 251 D HN -0.071 nan 8.370 nan 0.000 0.479 252 M N 0.432 119.960 119.600 -0.119 0.000 2.080 252 M HA -0.010 4.472 4.480 0.004 0.000 0.260 252 M C 1.301 177.538 176.300 -0.106 0.000 1.068 252 M CA 1.928 57.214 55.300 -0.024 0.000 1.109 252 M CB -1.196 31.454 32.600 0.083 0.000 1.342 252 M HN 0.484 nan 8.290 nan 0.000 0.405 253 N N -0.482 118.144 118.700 -0.124 0.000 2.084 253 N HA -0.133 4.609 4.740 0.004 0.000 0.190 253 N C 1.707 177.139 175.510 -0.130 0.000 1.030 253 N CA 1.899 54.893 53.050 -0.093 0.000 0.849 253 N CB -0.540 37.914 38.487 -0.055 0.000 1.012 253 N HN 0.526 nan 8.380 nan 0.000 0.423 254 S N 0.103 115.606 115.700 -0.329 0.000 2.402 254 S HA -0.060 4.412 4.470 0.004 0.000 0.229 254 S C 1.868 176.449 174.600 -0.032 0.000 1.021 254 S CA 0.503 58.550 58.200 -0.254 0.000 0.974 254 S CB -0.531 62.172 63.200 -0.828 0.000 0.800 254 S HN 0.237 nan 8.310 nan 0.000 0.484 255 L N 1.540 122.646 121.223 -0.196 0.000 1.988 255 L HA 0.070 4.412 4.340 0.004 0.000 0.207 255 L C 2.457 179.337 176.870 0.017 0.000 1.071 255 L CA 1.839 56.634 54.840 -0.075 0.000 0.744 255 L CB -0.845 41.146 42.059 -0.114 0.000 0.893 255 L HN 0.159 nan 8.230 nan 0.000 0.433 256 M N -1.068 118.529 119.600 -0.006 0.000 2.108 256 M HA -0.297 4.185 4.480 0.004 0.000 0.257 256 M C 2.384 178.680 176.300 -0.006 0.000 1.071 256 M CA 2.139 57.442 55.300 0.006 0.000 1.093 256 M CB -1.296 31.303 32.600 -0.001 0.000 1.345 256 M HN 0.485 nan 8.290 nan 0.000 0.403 257 M N -0.412 119.187 119.600 -0.003 0.000 2.254 257 M HA -0.036 4.446 4.480 0.004 0.000 0.265 257 M C 1.950 178.107 176.300 -0.239 0.000 1.066 257 M CA 1.494 56.772 55.300 -0.037 0.000 1.123 257 M CB -0.384 32.274 32.600 0.097 0.000 1.388 257 M HN 0.309 nan 8.290 nan 0.000 0.425 258 G N -0.174 108.486 108.800 -0.234 0.000 2.432 258 G HA2 -0.246 3.716 3.960 0.004 0.000 0.219 258 G HA3 -0.246 3.716 3.960 0.004 0.000 0.219 258 G C 1.147 175.878 174.900 -0.280 0.000 1.135 258 G CA 0.981 45.782 45.100 -0.497 0.000 0.767 258 G HN 0.460 nan 8.290 nan 0.000 0.550 259 E N 0.562 120.770 120.200 0.013 0.000 2.130 259 E HA -0.120 4.232 4.350 0.004 0.000 0.196 259 E C 2.073 178.565 176.600 -0.180 0.000 0.998 259 E CA 1.581 58.035 56.400 0.091 0.000 0.806 259 E CB 0.037 29.791 29.700 0.089 0.000 0.738 259 E HN 0.434 nan 8.360 nan 0.000 0.459 260 D N -0.537 119.733 120.400 -0.217 0.000 2.144 260 D HA -0.079 4.564 4.640 0.004 0.000 0.207 260 D C 1.809 177.924 176.300 -0.308 0.000 0.970 260 D CA 0.579 54.445 54.000 -0.222 0.000 0.853 260 D CB -0.060 40.646 40.800 -0.157 0.000 1.007 260 D HN -0.032 nan 8.370 nan 0.000 0.469 261 K N 0.693 120.836 120.400 -0.428 0.000 2.063 261 K HA -0.012 4.310 4.320 0.004 0.000 0.208 261 K C 1.218 177.564 176.600 -0.423 0.000 1.048 261 K CA 0.526 56.548 56.287 -0.442 0.000 0.928 261 K CB -0.185 31.874 32.500 -0.734 0.000 0.713 261 K HN 0.267 nan 8.250 nan 0.000 0.442 262 I N 0.774 120.987 120.570 -0.596 0.000 2.577 262 I HA 0.140 4.313 4.170 0.004 0.000 0.305 262 I C 0.344 176.027 176.117 -0.724 0.000 0.986 262 I CA -0.760 60.151 61.300 -0.649 0.000 1.189 262 I CB 1.593 39.072 38.000 -0.867 0.000 1.355 262 I HN -0.181 nan 8.210 nan 0.000 0.476 263 K N 5.180 125.281 120.400 -0.498 0.000 2.244 263 K HA 0.329 4.651 4.320 0.004 0.000 0.263 263 K C -1.365 175.073 176.600 -0.271 0.000 1.103 263 K CA -0.411 55.675 56.287 -0.334 0.000 0.966 263 K CB 0.176 32.571 32.500 -0.174 0.000 1.429 263 K HN 0.234 nan 8.250 nan 0.000 0.434 264 F N 3.061 122.939 119.950 -0.121 0.000 2.420 264 F HA 0.221 4.750 4.527 0.004 0.000 0.352 264 F C 1.143 176.788 175.800 -0.258 0.000 1.108 264 F CA -0.575 57.340 58.000 -0.142 0.000 1.162 264 F CB 1.404 40.286 39.000 -0.195 0.000 1.118 264 F HN 0.412 nan 8.300 nan 0.000 0.510 265 K N 1.672 122.013 120.400 -0.098 0.000 2.426 265 K HA -0.034 4.288 4.320 0.004 0.000 0.193 265 K C 1.481 177.756 176.600 -0.543 0.000 1.028 265 K CA 0.389 56.480 56.287 -0.327 0.000 1.047 265 K CB 0.015 32.316 32.500 -0.333 0.000 0.821 265 K HN 0.649 nan 8.250 nan 0.000 0.513 266 H N -0.082 118.602 119.070 -0.643 0.000 2.563 266 H HA 0.098 4.656 4.556 0.004 0.000 0.264 266 H C 0.491 175.735 175.328 -0.140 0.000 0.957 266 H CA -0.212 55.586 56.048 -0.416 0.000 1.173 266 H CB -0.070 29.494 29.762 -0.331 0.000 1.420 266 H HN -0.083 nan 8.280 nan 0.000 0.551 267 I N 4.704 124.914 120.570 -0.599 0.000 2.818 267 I HA -0.031 4.141 4.170 0.004 0.000 0.285 267 I C 0.570 176.587 176.117 -0.165 0.000 1.160 267 I CA 0.694 61.773 61.300 -0.368 0.000 1.370 267 I CB -1.067 36.762 38.000 -0.286 0.000 1.440 267 I HN 0.240 nan 8.210 nan 0.000 0.555 268 T N 5.454 119.950 114.554 -0.097 0.000 2.841 268 T HA 0.760 5.112 4.350 0.004 0.000 0.283 268 T C -1.267 173.400 174.700 -0.055 0.000 1.000 268 T CA -1.186 60.877 62.100 -0.062 0.000 0.977 268 T CB 2.170 71.020 68.868 -0.030 0.000 0.979 268 T HN 0.486 nan 8.240 nan 0.000 0.446 276 E N 0.677 120.857 120.200 -0.034 0.000 2.283 276 E HA 0.251 4.603 4.350 0.004 0.000 0.278 276 E C 0.481 177.032 176.600 -0.081 0.000 1.027 276 E CA -0.389 55.979 56.400 -0.053 0.000 0.843 276 E CB 1.139 30.797 29.700 -0.070 0.000 1.062 276 E HN 0.344 nan 8.360 nan 0.000 0.401 277 V N 4.619 124.497 119.914 -0.061 0.000 2.231 277 V HA -0.349 3.773 4.120 0.004 0.000 0.248 277 V C 2.189 178.202 176.094 -0.136 0.000 1.054 277 V CA 2.501 64.773 62.300 -0.048 0.000 1.015 277 V CB -1.040 30.793 31.823 0.017 0.000 0.638 277 V HN 0.903 nan 8.190 nan 0.000 0.444 278 A N -0.239 122.434 122.820 -0.245 0.000 1.917 278 A HA -0.214 4.108 4.320 0.004 0.000 0.219 278 A C 2.184 179.355 177.584 -0.689 0.000 1.182 278 A CA 2.268 54.016 52.037 -0.483 0.000 0.633 278 A CB -0.652 17.966 19.000 -0.635 0.000 0.819 278 A HN 0.559 nan 8.150 nan 0.000 0.448 279 I N -1.342 118.869 120.570 -0.597 0.000 2.252 279 I HA -0.248 3.924 4.170 0.004 0.000 0.245 279 I C 2.755 178.801 176.117 -0.118 0.000 1.102 279 I CA 1.464 62.526 61.300 -0.397 0.000 1.385 279 I CB -0.351 37.521 38.000 -0.213 0.000 1.064 279 I HN 0.255 nan 8.210 nan 0.000 0.414 280 R N 0.717 121.161 120.500 -0.093 0.000 2.096 280 R HA -0.085 4.257 4.340 0.004 0.000 0.235 280 R C 2.264 178.551 176.300 -0.022 0.000 1.127 280 R CA 1.297 57.389 56.100 -0.014 0.000 0.968 280 R CB -0.258 30.029 30.300 -0.022 0.000 0.861 280 R HN 0.353 nan 8.270 nan 0.000 0.440 281 I N -0.414 120.109 120.570 -0.079 0.000 2.315 281 I HA -0.248 3.924 4.170 0.004 0.000 0.248 281 I C 1.996 178.044 176.117 -0.114 0.000 1.117 281 I CA 0.979 62.218 61.300 -0.102 0.000 1.404 281 I CB -0.235 37.724 38.000 -0.069 0.000 1.071 281 I HN 0.101 nan 8.210 nan 0.000 0.419 282 F N 2.036 121.848 119.950 -0.231 0.000 2.102 282 F HA -0.254 4.275 4.527 0.003 0.000 0.298 282 F C 2.619 178.323 175.800 -0.160 0.000 1.105 282 F CA 1.759 59.637 58.000 -0.203 0.000 1.239 282 F CB -0.356 38.533 39.000 -0.185 0.000 0.991 282 F HN 0.037 nan 8.300 nan 0.000 0.474 283 Q N -0.202 119.582 119.800 -0.027 0.000 2.170 283 Q HA -0.118 4.224 4.340 0.004 0.000 0.203 283 Q C 2.499 178.374 176.000 -0.208 0.000 0.976 283 Q CA 1.227 57.009 55.803 -0.035 0.000 0.858 283 Q CB -0.776 28.072 28.738 0.184 0.000 0.907 283 Q HN 0.602 nan 8.270 nan 0.000 0.433 284 G N 0.424 108.997 108.800 -0.377 0.000 2.402 284 G HA2 -0.248 3.714 3.960 0.004 0.000 0.216 284 G HA3 -0.248 3.714 3.960 0.004 0.000 0.216 284 G C 1.448 176.039 174.900 -0.514 0.000 1.162 284 G CA 0.880 45.439 45.100 -0.901 0.000 0.777 284 G HN 0.377 nan 8.290 nan 0.000 0.539 285 C N 0.121 119.164 119.300 -0.429 0.000 2.422 285 C HA -0.005 4.457 4.460 0.004 0.000 0.279 285 C C 2.967 177.699 174.990 -0.430 0.000 1.305 285 C CA 0.673 59.471 59.018 -0.366 0.000 1.757 285 C CB -0.492 27.042 27.740 -0.343 0.000 1.962 285 C HN 0.398 nan 8.230 nan 0.000 0.499 286 Q N -0.177 119.270 119.800 -0.589 0.000 2.046 286 Q HA -0.125 4.217 4.340 0.004 0.000 0.200 286 Q C 1.979 177.571 176.000 -0.680 0.000 0.975 286 Q CA 1.414 56.779 55.803 -0.731 0.000 0.836 286 Q CB -0.794 27.358 28.738 -0.978 0.000 0.896 286 Q HN 0.751 nan 8.270 nan 0.000 0.428 287 F N 1.703 121.284 119.950 -0.614 0.000 2.095 287 F HA -0.259 4.271 4.527 0.004 0.000 0.298 287 F C 2.533 178.196 175.800 -0.229 0.000 1.104 287 F CA 1.768 59.583 58.000 -0.308 0.000 1.232 287 F CB -0.036 38.904 39.000 -0.100 0.000 0.987 287 F HN -0.012 nan 8.300 nan 0.000 0.475 288 R N 0.402 120.894 120.500 -0.014 0.000 2.081 288 R HA -0.112 4.230 4.340 0.004 0.000 0.235 288 R C 2.284 178.474 176.300 -0.184 0.000 1.131 288 R CA 1.950 58.022 56.100 -0.047 0.000 0.960 288 R CB -0.926 29.337 30.300 -0.061 0.000 0.856 288 R HN 0.280 nan 8.270 nan 0.000 0.436 289 S N -0.593 114.946 115.700 -0.267 0.000 2.368 289 S HA -0.098 4.374 4.470 0.004 0.000 0.225 289 S C 1.918 176.347 174.600 -0.284 0.000 1.030 289 S CA 1.318 59.337 58.200 -0.301 0.000 0.999 289 S CB -0.282 62.705 63.200 -0.355 0.000 0.844 289 S HN 0.145 nan 8.310 nan 0.000 0.459 290 V N 2.048 121.772 119.914 -0.317 0.000 2.392 290 V HA -0.204 3.918 4.120 0.004 0.000 0.249 290 V C 2.351 178.300 176.094 -0.241 0.000 1.059 290 V CA 1.695 63.837 62.300 -0.262 0.000 1.051 290 V CB -0.643 31.022 31.823 -0.263 0.000 0.658 290 V HN 0.508 nan 8.190 nan 0.000 0.455 291 E N 0.129 120.162 120.200 -0.278 0.000 2.072 291 E HA -0.171 4.181 4.350 0.004 0.000 0.191 291 E C 2.358 178.884 176.600 -0.125 0.000 0.985 291 E CA 1.231 57.514 56.400 -0.194 0.000 0.801 291 E CB -0.329 29.283 29.700 -0.146 0.000 0.750 291 E HN 0.600 nan 8.360 nan 0.000 0.452 292 A N 1.096 123.840 122.820 -0.127 0.000 1.940 292 A HA -0.155 4.168 4.320 0.004 0.000 0.219 292 A C 2.505 180.041 177.584 -0.079 0.000 1.176 292 A CA 1.135 53.121 52.037 -0.085 0.000 0.631 292 A CB -0.695 18.220 19.000 -0.142 0.000 0.814 292 A HN 0.112 nan 8.150 nan 0.000 0.446 293 V N 0.006 119.842 119.914 -0.129 0.000 2.332 293 V HA -0.287 3.835 4.120 0.004 0.000 0.248 293 V C 2.767 178.817 176.094 -0.073 0.000 1.055 293 V CA 2.168 64.403 62.300 -0.108 0.000 1.038 293 V CB -0.688 31.061 31.823 -0.124 0.000 0.651 293 V HN 0.553 nan 8.190 nan 0.000 0.450 294 Q N -0.281 119.468 119.800 -0.084 0.000 2.119 294 Q HA -0.182 4.161 4.340 0.004 0.000 0.201 294 Q C 2.214 178.157 176.000 -0.094 0.000 0.972 294 Q CA 1.481 57.237 55.803 -0.078 0.000 0.847 294 Q CB -0.311 28.377 28.738 -0.083 0.000 0.903 294 Q HN 0.730 nan 8.270 nan 0.000 0.433 295 E N 0.265 120.404 120.200 -0.102 0.000 2.077 295 E HA -0.122 4.230 4.350 0.004 0.000 0.193 295 E C 2.081 178.552 176.600 -0.216 0.000 0.989 295 E CA 0.800 57.079 56.400 -0.202 0.000 0.800 295 E CB -0.099 29.511 29.700 -0.150 0.000 0.746 295 E HN 0.304 nan 8.360 nan 0.000 0.452 296 I N 0.829 121.406 120.570 0.012 0.000 2.252 296 I HA -0.235 3.937 4.170 0.004 0.000 0.245 296 I C 2.346 178.477 176.117 0.023 0.000 1.102 296 I CA 1.055 62.433 61.300 0.129 0.000 1.385 296 I CB -0.343 37.726 38.000 0.114 0.000 1.064 296 I HN 0.095 nan 8.210 nan 0.000 0.414 297 T N -0.019 114.514 114.554 -0.035 0.000 2.720 297 T HA -0.257 4.095 4.350 0.004 0.000 0.268 297 T C 1.811 176.461 174.700 -0.084 0.000 1.037 297 T CA 1.681 63.748 62.100 -0.055 0.000 1.144 297 T CB -0.257 68.593 68.868 -0.029 0.000 0.864 297 T HN 0.449 nan 8.240 nan 0.000 0.444 298 E N -0.329 119.816 120.200 -0.092 0.000 2.072 298 E HA -0.175 4.178 4.350 0.004 0.000 0.191 298 E C 2.047 178.578 176.600 -0.115 0.000 0.985 298 E CA 0.886 57.222 56.400 -0.105 0.000 0.801 298 E CB -0.220 29.397 29.700 -0.138 0.000 0.750 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 Y N 1.022 121.164 120.300 -0.264 0.000 2.128 299 Y HA -0.210 4.342 4.550 0.003 0.000 0.284 299 Y C 2.112 177.903 175.900 -0.182 0.000 1.154 299 Y CA 1.762 59.728 58.100 -0.225 0.000 1.149 299 Y CB -0.793 37.558 38.460 -0.181 0.000 0.976 299 Y HN 0.132 nan 8.280 nan 0.000 0.505 300 A N 0.627 123.231 122.820 -0.360 0.000 1.917 300 A HA -0.265 4.057 4.320 0.004 0.000 0.219 300 A C 2.219 179.387 177.584 -0.693 0.000 1.182 300 A CA 2.199 53.792 52.037 -0.738 0.000 0.633 300 A CB -0.701 17.701 19.000 -0.997 0.000 0.819 300 A HN 0.552 nan 8.150 nan 0.000 0.448 301 K N 0.282 120.481 120.400 -0.336 0.000 2.360 301 K HA -0.112 4.210 4.320 0.004 0.000 0.201 301 K C 2.041 178.622 176.600 -0.032 0.000 1.046 301 K CA 1.385 57.653 56.287 -0.031 0.000 0.940 301 K CB -0.180 32.334 32.500 0.024 0.000 0.748 301 K HN 0.701 nan 8.250 nan 0.000 0.465 302 S N 0.390 115.997 115.700 -0.155 0.000 2.528 302 S HA 0.071 4.543 4.470 0.004 0.000 0.219 302 S C 0.796 175.410 174.600 0.023 0.000 0.985 302 S CA -0.288 57.878 58.200 -0.057 0.000 0.914 302 S CB -0.235 62.873 63.200 -0.154 0.000 0.776 302 S HN 0.092 nan 8.310 nan 0.000 0.526 303 I N 3.419 123.909 120.570 -0.133 0.000 2.505 303 I HA 0.223 4.395 4.170 0.004 0.000 0.287 303 I C -2.435 173.725 176.117 0.072 0.000 1.104 303 I CA -2.215 59.058 61.300 -0.045 0.000 1.387 303 I CB 0.286 38.210 38.000 -0.127 0.000 1.404 303 I HN -0.012 nan 8.210 nan 0.000 0.528 304 P HA -0.044 nan 4.420 nan 0.000 0.258 304 P C 0.896 178.231 177.300 0.057 0.000 1.172 304 P CA 0.973 64.084 63.100 0.017 0.000 0.762 304 P CB 0.480 32.155 31.700 -0.042 0.000 0.764 305 G N 2.946 111.781 108.800 0.058 0.000 2.279 305 G HA2 -0.378 3.584 3.960 0.004 0.000 0.223 305 G HA3 -0.378 3.584 3.960 0.004 0.000 0.223 305 G C 0.920 175.861 174.900 0.069 0.000 1.015 305 G CA 0.169 45.300 45.100 0.052 0.000 0.621 305 G HN 0.479 nan 8.290 nan 0.000 0.506 306 F N 2.445 122.386 119.950 -0.014 0.000 2.065 306 F HA -0.107 4.422 4.527 0.003 0.000 0.298 306 F C 2.820 178.613 175.800 -0.011 0.000 1.112 306 F CA 3.535 61.527 58.000 -0.013 0.000 1.212 306 F CB -0.324 38.660 39.000 -0.025 0.000 0.975 306 F HN 0.510 nan 8.300 nan 0.000 0.476 307 V N -2.059 117.894 119.914 0.065 0.000 2.970 307 V HA -0.172 3.950 4.120 0.004 0.000 0.260 307 V C 1.369 177.410 176.094 -0.089 0.000 1.100 307 V CA 2.110 64.393 62.300 -0.028 0.000 1.122 307 V CB -1.389 30.479 31.823 0.074 0.000 0.721 307 V HN 0.438 nan 8.190 nan 0.000 0.483 308 N N 0.299 118.955 118.700 -0.072 0.000 2.461 308 N HA 0.270 5.012 4.740 0.004 0.000 0.188 308 N C 0.330 175.781 175.510 -0.098 0.000 1.134 308 N CA -0.146 52.865 53.050 -0.065 0.000 0.878 308 N CB 0.019 38.486 38.487 -0.034 0.000 0.972 308 N HN 0.460 nan 8.380 nan 0.000 0.456 309 L N 0.540 121.660 121.223 -0.172 0.000 2.439 309 L HA 0.093 4.436 4.340 0.004 0.000 0.261 309 L C 0.852 177.623 176.870 -0.165 0.000 1.153 309 L CA -0.592 54.139 54.840 -0.182 0.000 0.808 309 L CB 0.424 42.312 42.059 -0.285 0.000 1.126 309 L HN 0.184 nan 8.230 nan 0.000 0.460 310 D N 0.846 121.174 120.400 -0.119 0.000 2.571 310 D HA -0.105 4.537 4.640 0.004 0.000 0.231 310 D C 0.843 177.077 176.300 -0.111 0.000 1.133 310 D CA -0.166 53.780 54.000 -0.090 0.000 0.862 310 D CB 1.051 41.812 40.800 -0.065 0.000 1.179 310 D HN 0.288 nan 8.370 nan 0.000 0.474 311 L N 4.712 125.886 121.223 -0.082 0.000 2.083 311 L HA -0.183 4.159 4.340 0.004 0.000 0.209 311 L C 2.235 179.072 176.870 -0.055 0.000 1.083 311 L CA 1.247 56.042 54.840 -0.075 0.000 0.752 311 L CB -0.773 41.260 42.059 -0.044 0.000 0.899 311 L HN 0.513 nan 8.230 nan 0.000 0.433 312 N N -0.387 118.291 118.700 -0.037 0.000 2.166 312 N HA -0.173 4.569 4.740 0.004 0.000 0.186 312 N C 1.378 176.881 175.510 -0.011 0.000 1.019 312 N CA 1.359 54.401 53.050 -0.014 0.000 0.856 312 N CB -0.222 38.262 38.487 -0.006 0.000 0.993 312 N HN 0.352 nan 8.380 nan 0.000 0.426 313 D N 1.192 121.568 120.400 -0.041 0.000 2.144 313 D HA -0.087 4.555 4.640 0.004 0.000 0.200 313 D C 2.007 178.272 176.300 -0.058 0.000 0.978 313 D CA 0.762 54.738 54.000 -0.041 0.000 0.833 313 D CB -0.161 40.599 40.800 -0.068 0.000 0.961 313 D HN 0.361 nan 8.370 nan 0.000 0.470 314 Q N 0.077 119.784 119.800 -0.156 0.000 2.061 314 Q HA -0.109 4.233 4.340 0.004 0.000 0.204 314 Q C 2.333 178.381 176.000 0.080 0.000 0.984 314 Q CA 0.987 56.663 55.803 -0.213 0.000 0.846 314 Q CB -0.041 28.488 28.738 -0.349 0.000 0.902 314 Q HN 0.161 nan 8.270 nan 0.000 0.421 315 V N 0.517 120.462 119.914 0.051 0.000 2.343 315 V HA -0.266 3.856 4.120 0.004 0.000 0.247 315 V C 2.181 178.339 176.094 0.106 0.000 1.051 315 V CA 2.154 64.501 62.300 0.079 0.000 1.036 315 V CB -0.799 31.050 31.823 0.044 0.000 0.654 315 V HN 0.447 nan 8.190 nan 0.000 0.451 316 T N 0.429 115.053 114.554 0.118 0.000 2.708 316 T HA -0.118 4.234 4.350 0.004 0.000 0.266 316 T C 1.893 176.750 174.700 0.263 0.000 1.037 316 T CA 1.531 63.752 62.100 0.202 0.000 1.146 316 T CB -0.303 68.662 68.868 0.162 0.000 0.865 316 T HN 0.301 nan 8.240 nan 0.000 0.435 317 L N 0.219 121.566 121.223 0.206 0.000 2.079 317 L HA -0.097 4.245 4.340 0.004 0.000 0.210 317 L C 2.364 179.364 176.870 0.217 0.000 1.081 317 L CA 0.765 55.742 54.840 0.229 0.000 0.752 317 L CB -0.532 41.696 42.059 0.282 0.000 0.896 317 L HN 0.216 nan 8.230 nan 0.000 0.433 318 L N -0.057 121.290 121.223 0.207 0.000 2.072 318 L HA -0.174 4.169 4.340 0.004 0.000 0.205 318 L C 2.549 179.460 176.870 0.068 0.000 1.079 318 L CA 1.603 56.519 54.840 0.126 0.000 0.752 318 L CB -0.896 41.239 42.059 0.126 0.000 0.906 318 L HN 0.194 nan 8.230 nan 0.000 0.436 319 K N -1.070 119.356 120.400 0.044 0.000 2.044 319 K HA -0.237 4.085 4.320 0.004 0.000 0.210 319 K C 1.947 178.439 176.600 -0.180 0.000 1.049 319 K CA 1.965 58.191 56.287 -0.103 0.000 0.927 319 K CB -0.237 32.143 32.500 -0.201 0.000 0.713 319 K HN 0.287 nan 8.250 nan 0.000 0.443 320 Y N -1.087 119.244 120.300 0.051 0.000 2.482 320 Y HA 0.171 4.724 4.550 0.005 0.000 0.270 320 Y C 2.100 178.021 175.900 0.036 0.000 1.152 320 Y CA 0.465 58.588 58.100 0.039 0.000 1.292 320 Y CB 0.600 39.074 38.460 0.023 0.000 1.070 320 Y HN 0.210 nan 8.280 nan 0.000 0.528 321 G N -0.485 108.405 108.800 0.150 0.000 2.656 321 G HA2 -0.077 3.885 3.960 0.004 0.000 0.211 321 G HA3 -0.077 3.885 3.960 0.004 0.000 0.211 321 G C 1.650 176.558 174.900 0.013 0.000 1.137 321 G CA 0.763 45.909 45.100 0.077 0.000 0.802 321 G HN 0.281 nan 8.290 nan 0.000 0.527 322 V N -0.848 119.064 119.914 -0.002 0.000 2.332 322 V HA -0.241 3.881 4.120 0.004 0.000 0.248 322 V C 2.303 178.270 176.094 -0.212 0.000 1.055 322 V CA 2.394 64.634 62.300 -0.101 0.000 1.038 322 V CB -1.232 30.513 31.823 -0.131 0.000 0.651 322 V HN 0.332 nan 8.190 nan 0.000 0.450 323 H N 0.871 119.814 119.070 -0.212 0.000 2.321 323 H HA -0.056 4.502 4.556 0.004 0.000 0.300 323 H C 2.429 177.536 175.328 -0.368 0.000 1.087 323 H CA 2.253 58.087 56.048 -0.356 0.000 1.319 323 H CB -0.226 29.426 29.762 -0.183 0.000 1.379 323 H HN 0.559 nan 8.280 nan 0.000 0.501 324 E N 0.040 120.214 120.200 -0.044 0.000 2.085 324 E HA -0.162 4.190 4.350 0.004 0.000 0.194 324 E C 2.105 178.618 176.600 -0.145 0.000 0.994 324 E CA 1.283 57.645 56.400 -0.065 0.000 0.801 324 E CB -0.072 29.598 29.700 -0.049 0.000 0.743 324 E HN 0.466 nan 8.360 nan 0.000 0.453 325 I N 0.740 121.209 120.570 -0.168 0.000 2.315 325 I HA -0.242 3.931 4.170 0.004 0.000 0.248 325 I C 2.325 178.296 176.117 -0.244 0.000 1.117 325 I CA 0.827 62.019 61.300 -0.180 0.000 1.404 325 I CB -0.171 37.746 38.000 -0.137 0.000 1.071 325 I HN 0.124 nan 8.210 nan 0.000 0.419 326 I N -0.064 120.288 120.570 -0.364 0.000 2.226 326 I HA -0.324 3.848 4.170 0.004 0.000 0.245 326 I C 2.365 178.253 176.117 -0.381 0.000 1.100 326 I CA 1.698 62.724 61.300 -0.457 0.000 1.374 326 I CB -0.354 37.224 38.000 -0.705 0.000 1.057 326 I HN 0.179 nan 8.210 nan 0.000 0.413 327 Y N 0.510 120.698 120.300 -0.187 0.000 2.373 327 Y HA -0.129 4.423 4.550 0.003 0.000 0.293 327 Y C 2.785 178.630 175.900 -0.092 0.000 1.129 327 Y CA 0.864 58.860 58.100 -0.173 0.000 1.226 327 Y CB -1.379 36.915 38.460 -0.278 0.000 1.000 327 Y HN 0.115 nan 8.280 nan 0.000 0.549 328 T N -0.169 114.382 114.554 -0.004 0.000 2.777 328 T HA -0.152 4.201 4.350 0.004 0.000 0.266 328 T C 1.945 176.665 174.700 0.034 0.000 1.040 328 T CA 1.477 63.569 62.100 -0.014 0.000 1.141 328 T CB -0.251 68.634 68.868 0.028 0.000 0.868 328 T HN 0.275 nan 8.240 nan 0.000 0.444 329 M N 0.401 119.976 119.600 -0.043 0.000 2.349 329 M HA 0.148 4.631 4.480 0.004 0.000 0.266 329 M C 2.218 178.503 176.300 -0.025 0.000 1.076 329 M CA 0.838 56.095 55.300 -0.072 0.000 1.126 329 M CB -0.384 32.051 32.600 -0.275 0.000 1.392 329 M HN 0.160 nan 8.290 nan 0.000 0.440 330 L N 0.368 121.584 121.223 -0.011 0.000 2.083 330 L HA -0.172 4.170 4.340 0.004 0.000 0.209 330 L C 2.693 179.593 176.870 0.050 0.000 1.083 330 L CA 1.198 56.043 54.840 0.009 0.000 0.752 330 L CB -0.434 41.648 42.059 0.038 0.000 0.899 330 L HN 0.296 nan 8.230 nan 0.000 0.433 331 A N -0.949 121.935 122.820 0.107 0.000 1.978 331 A HA -0.226 4.096 4.320 0.004 0.000 0.220 331 A C 2.370 180.039 177.584 0.141 0.000 1.170 331 A CA 2.082 54.200 52.037 0.136 0.000 0.636 331 A CB -0.564 18.551 19.000 0.191 0.000 0.810 331 A HN 0.485 nan 8.150 nan 0.000 0.448 332 S N -0.353 115.430 115.700 0.138 0.000 2.399 332 S HA -0.035 4.437 4.470 0.004 0.000 0.231 332 S C 1.395 176.062 174.600 0.112 0.000 1.022 332 S CA 1.284 59.560 58.200 0.127 0.000 0.983 332 S CB -0.305 62.963 63.200 0.114 0.000 0.803 332 S HN 0.555 nan 8.310 nan 0.000 0.480 333 L N 0.213 121.494 121.223 0.096 0.000 2.611 333 L HA 0.312 4.654 4.340 0.004 0.000 0.229 333 L C 0.212 177.175 176.870 0.155 0.000 1.137 333 L CA 0.078 54.986 54.840 0.115 0.000 0.901 333 L CB -0.345 41.763 42.059 0.082 0.000 1.098 333 L HN 0.231 nan 8.230 nan 0.000 0.456 334 M N 0.376 120.066 119.600 0.151 0.000 2.598 334 M HA 0.353 4.836 4.480 0.004 0.000 0.317 334 M C -0.645 175.805 176.300 0.250 0.000 1.179 334 M CA -0.517 54.913 55.300 0.215 0.000 0.936 334 M CB 2.216 34.892 32.600 0.126 0.000 1.713 334 M HN 0.057 nan 8.290 nan 0.000 0.460 335 N N -0.170 118.729 118.700 0.333 0.000 2.831 335 N HA 0.350 5.092 4.740 0.004 0.000 0.276 335 N C -0.275 175.401 175.510 0.277 0.000 1.416 335 N CA -1.036 52.167 53.050 0.256 0.000 0.799 335 N CB 0.818 39.447 38.487 0.237 0.000 1.554 335 N HN 0.630 nan 8.380 nan 0.000 0.541 336 K N -1.341 119.163 120.400 0.174 0.000 2.442 336 K HA -0.042 4.280 4.320 0.004 0.000 0.198 336 K C -0.412 176.198 176.600 0.018 0.000 1.042 336 K CA 1.282 57.633 56.287 0.107 0.000 0.958 336 K CB -0.130 32.408 32.500 0.064 0.000 0.766 336 K HN 0.491 nan 8.250 nan 0.000 0.474 337 D N 0.448 120.910 120.400 0.104 0.000 2.392 337 D HA 0.139 4.781 4.640 0.004 0.000 0.206 337 D C 0.750 177.107 176.300 0.096 0.000 1.046 337 D CA 0.739 54.797 54.000 0.096 0.000 0.865 337 D CB 1.169 42.088 40.800 0.199 0.000 0.969 337 D HN 0.428 nan 8.370 nan 0.000 0.509 338 G N -0.085 108.831 108.800 0.193 0.000 2.342 338 G HA2 0.369 4.331 3.960 0.004 0.000 0.297 338 G HA3 0.369 4.331 3.960 0.004 0.000 0.297 338 G C -2.122 172.847 174.900 0.116 0.000 1.313 338 G CA -0.407 44.601 45.100 -0.153 0.000 0.830 338 G HN 0.015 nan 8.290 nan 0.000 0.506 339 V N 0.210 120.011 119.914 -0.188 0.000 2.789 339 V HA 0.727 4.849 4.120 0.004 0.000 0.311 339 V C -0.364 175.732 176.094 0.002 0.000 1.073 339 V CA -0.916 61.405 62.300 0.036 0.000 0.921 339 V CB 1.519 33.358 31.823 0.026 0.000 1.009 339 V HN 0.767 nan 8.190 nan 0.000 0.426 340 L N 7.105 128.446 121.223 0.197 0.000 2.380 340 L HA 0.509 4.852 4.340 0.004 0.000 0.273 340 L C 0.169 177.127 176.870 0.147 0.000 1.138 340 L CA 0.062 55.048 54.840 0.243 0.000 0.832 340 L CB 0.989 43.191 42.059 0.238 0.000 1.124 340 L HN 0.705 nan 8.230 nan 0.000 0.454 341 I N -0.890 119.780 120.570 0.166 0.000 3.239 341 I HA 0.480 4.652 4.170 0.004 0.000 0.314 341 I C 0.532 176.752 176.117 0.171 0.000 1.126 341 I CA -0.918 60.471 61.300 0.148 0.000 0.973 341 I CB 1.926 40.023 38.000 0.162 0.000 1.252 341 I HN 0.573 nan 8.210 nan 0.000 0.463 342 S N 1.450 117.258 115.700 0.180 0.000 3.631 342 S HA -0.258 4.215 4.470 0.004 0.000 0.366 342 S C 0.557 175.224 174.600 0.112 0.000 0.993 342 S CA 1.563 59.864 58.200 0.167 0.000 1.167 342 S CB -1.547 61.753 63.200 0.166 0.000 0.909 342 S HN 1.140 nan 8.310 nan 0.000 0.478 343 E N -1.507 118.754 120.200 0.101 0.000 2.297 343 E HA -0.218 4.134 4.350 0.004 0.000 0.228 343 E C 0.980 177.631 176.600 0.085 0.000 1.213 343 E CA 1.062 57.511 56.400 0.081 0.000 0.712 343 E CB -1.594 28.145 29.700 0.066 0.000 1.202 343 E HN 2.016 nan 8.360 nan 0.000 0.376 344 G N -0.398 108.467 108.800 0.108 0.000 2.205 344 G HA2 -0.411 3.551 3.960 0.004 0.000 0.261 344 G HA3 -0.411 3.551 3.960 0.004 0.000 0.261 344 G C 0.631 175.605 174.900 0.123 0.000 0.980 344 G CA 0.561 45.732 45.100 0.118 0.000 0.632 344 G HN 0.487 nan 8.290 nan 0.000 0.533 345 Q N 0.000 119.868 119.800 0.113 0.000 2.297 345 Q HA 0.287 4.629 4.340 0.004 0.000 0.204 345 Q C 1.568 177.667 176.000 0.165 0.000 0.962 345 Q CA 0.961 56.827 55.803 0.105 0.000 0.879 345 Q CB 0.217 28.986 28.738 0.053 0.000 0.947 345 Q HN 0.682 nan 8.270 nan 0.000 0.462 346 G N -0.408 108.518 108.800 0.210 0.000 2.730 346 G HA2 0.539 4.501 3.960 0.004 0.000 0.289 346 G HA3 0.539 4.501 3.960 0.004 0.000 0.289 346 G C -1.941 173.170 174.900 0.353 0.000 1.341 346 G CA -0.530 44.748 45.100 0.296 0.000 0.932 346 G HN 0.089 nan 8.290 nan 0.000 0.481 347 F N 0.645 120.706 119.950 0.185 0.000 2.617 347 F HA 0.625 5.154 4.527 0.004 0.000 0.325 347 F C -0.511 175.397 175.800 0.180 0.000 1.179 347 F CA -0.991 57.106 58.000 0.162 0.000 0.965 347 F CB 2.079 41.150 39.000 0.119 0.000 1.232 347 F HN 0.429 nan 8.300 nan 0.000 0.461 348 M N 6.502 125.956 119.600 -0.242 0.000 2.180 348 M HA 0.343 4.825 4.480 0.004 0.000 0.350 348 M C -0.145 175.988 176.300 -0.278 0.000 1.125 348 M CA -0.516 54.730 55.300 -0.089 0.000 1.031 348 M CB 1.326 33.982 32.600 0.094 0.000 1.623 348 M HN 0.788 nan 8.290 nan 0.000 0.451 349 T N 1.311 115.828 114.554 -0.060 0.000 2.926 349 T HA 0.159 4.511 4.350 0.004 0.000 0.307 349 T C 0.955 175.654 174.700 -0.002 0.000 1.059 349 T CA -0.314 61.768 62.100 -0.030 0.000 1.122 349 T CB 1.016 69.983 68.868 0.164 0.000 0.972 349 T HN 0.952 nan 8.240 nan 0.000 0.545 350 R N 0.827 121.215 120.500 -0.187 0.000 2.081 350 R HA -0.134 4.208 4.340 0.004 0.000 0.235 350 R C 2.221 178.424 176.300 -0.161 0.000 1.131 350 R CA 1.705 57.536 56.100 -0.447 0.000 0.960 350 R CB -0.354 29.431 30.300 -0.858 0.000 0.856 350 R HN 0.837 nan 8.270 nan 0.000 0.436 351 E N 0.106 120.275 120.200 -0.051 0.000 2.051 351 E HA -0.208 4.144 4.350 0.004 0.000 0.192 351 E C 1.565 178.225 176.600 0.100 0.000 0.991 351 E CA 1.467 57.883 56.400 0.026 0.000 0.799 351 E CB -0.469 29.268 29.700 0.062 0.000 0.748 351 E HN 0.367 nan 8.360 nan 0.000 0.449 352 F N 0.643 120.609 119.950 0.027 0.000 2.095 352 F HA -0.169 4.360 4.527 0.004 0.000 0.298 352 F C 1.897 177.729 175.800 0.055 0.000 1.104 352 F CA 1.531 59.560 58.000 0.048 0.000 1.232 352 F CB -0.517 38.514 39.000 0.053 0.000 0.987 352 F HN 0.057 nan 8.300 nan 0.000 0.475 353 L N 0.274 121.445 121.223 -0.086 0.000 2.042 353 L HA -0.255 4.087 4.340 0.004 0.000 0.210 353 L C 2.599 179.420 176.870 -0.081 0.000 1.076 353 L CA 1.895 56.658 54.840 -0.128 0.000 0.749 353 L CB -0.712 41.429 42.059 0.136 0.000 0.893 353 L HN 0.134 nan 8.230 nan 0.000 0.432 354 K N -0.131 120.257 120.400 -0.020 0.000 2.280 354 K HA -0.155 4.168 4.320 0.004 0.000 0.202 354 K C 2.120 178.706 176.600 -0.023 0.000 1.047 354 K CA 1.398 57.687 56.287 0.004 0.000 0.942 354 K CB 0.054 32.555 32.500 0.001 0.000 0.739 354 K HN 0.357 nan 8.250 nan 0.000 0.457 355 S N 0.147 115.802 115.700 -0.075 0.000 2.527 355 S HA 0.075 4.548 4.470 0.004 0.000 0.222 355 S C 0.756 175.301 174.600 -0.092 0.000 0.985 355 S CA -0.368 57.796 58.200 -0.060 0.000 0.921 355 S CB -0.340 62.847 63.200 -0.022 0.000 0.772 355 S HN 0.152 nan 8.310 nan 0.000 0.529 356 L N 3.123 124.251 121.223 -0.159 0.000 2.514 356 L HA 0.128 4.470 4.340 0.004 0.000 0.280 356 L C 0.907 177.796 176.870 0.031 0.000 1.223 356 L CA -0.396 54.380 54.840 -0.105 0.000 0.864 356 L CB 0.151 42.156 42.059 -0.090 0.000 1.118 356 L HN 0.425 nan 8.230 nan 0.000 0.494 357 R N 3.054 123.592 120.500 0.063 0.000 2.698 357 R HA 0.106 4.449 4.340 0.004 0.000 0.266 357 R C -0.291 176.109 176.300 0.168 0.000 1.026 357 R CA -0.628 55.534 56.100 0.103 0.000 1.102 357 R CB 0.016 30.380 30.300 0.107 0.000 0.978 357 R HN 0.396 nan 8.270 nan 0.000 0.436 358 K N 2.425 122.875 120.400 0.083 0.000 2.414 358 K HA 0.075 4.397 4.320 0.004 0.000 0.272 358 K C -1.975 174.593 176.600 -0.055 0.000 0.993 358 K CA -1.366 54.931 56.287 0.016 0.000 0.964 358 K CB 0.447 32.934 32.500 -0.022 0.000 0.925 358 K HN 0.563 nan 8.250 nan 0.000 0.487 359 P HA 0.112 nan 4.420 nan 0.000 0.258 359 P C 0.230 177.443 177.300 -0.145 0.000 1.416 359 P CA -0.095 62.864 63.100 -0.236 0.000 0.927 359 P CB -0.070 31.452 31.700 -0.296 0.000 1.444 360 F N 0.761 120.792 119.950 0.135 0.000 2.325 360 F HA 0.104 4.633 4.527 0.004 0.000 0.299 360 F C 2.512 178.430 175.800 0.196 0.000 1.090 360 F CA 1.411 59.536 58.000 0.209 0.000 1.392 360 F CB -1.290 37.731 39.000 0.035 0.000 1.053 360 F HN 0.028 nan 8.300 nan 0.000 0.521 361 G N -0.910 108.032 108.800 0.236 0.000 2.679 361 G HA2 -0.110 3.852 3.960 0.004 0.000 0.212 361 G HA3 -0.110 3.852 3.960 0.004 0.000 0.212 361 G C 0.989 175.964 174.900 0.125 0.000 1.137 361 G CA 0.518 45.702 45.100 0.139 0.000 0.787 361 G HN 0.255 nan 8.290 nan 0.000 0.534 362 D N -0.602 119.865 120.400 0.112 0.000 2.398 362 D HA 0.125 4.767 4.640 0.004 0.000 0.210 362 D C 1.292 177.597 176.300 0.009 0.000 1.094 362 D CA -0.342 53.670 54.000 0.021 0.000 0.839 362 D CB 0.196 40.943 40.800 -0.088 0.000 0.963 362 D HN 0.265 nan 8.370 nan 0.000 0.506 363 F N 0.919 120.911 119.950 0.069 0.000 2.074 363 F HA -0.069 4.461 4.527 0.004 0.000 0.293 363 F C 2.451 178.315 175.800 0.107 0.000 1.116 363 F CA 0.952 59.014 58.000 0.105 0.000 1.212 363 F CB -0.057 39.054 39.000 0.184 0.000 0.998 363 F HN -0.132 nan 8.300 nan 0.000 0.471 364 M N -0.416 119.385 119.600 0.336 0.000 2.254 364 M HA -0.119 4.364 4.480 0.004 0.000 0.265 364 M C 2.046 178.507 176.300 0.269 0.000 1.066 364 M CA 1.094 56.528 55.300 0.222 0.000 1.123 364 M CB -1.054 31.696 32.600 0.249 0.000 1.388 364 M HN 0.094 nan 8.290 nan 0.000 0.425 365 E N 1.360 121.742 120.200 0.303 0.000 2.086 365 E HA -0.169 4.183 4.350 0.004 0.000 0.200 365 E C -0.883 175.850 176.600 0.222 0.000 1.012 365 E CA 2.051 58.631 56.400 0.300 0.000 0.812 365 E CB -1.274 28.518 29.700 0.153 0.000 0.743 365 E HN 0.271 nan 8.360 nan 0.000 0.453 366 P HA -0.117 nan 4.420 nan 0.000 0.220 366 P C 0.715 178.049 177.300 0.056 0.000 1.148 366 P CA 1.353 64.487 63.100 0.057 0.000 0.803 366 P CB 0.118 31.806 31.700 -0.021 0.000 0.782 367 K N -0.673 119.726 120.400 -0.003 0.000 2.097 367 K HA -0.017 4.305 4.320 0.004 0.000 0.205 367 K C 1.894 178.519 176.600 0.041 0.000 1.050 367 K CA 1.186 57.437 56.287 -0.061 0.000 0.938 367 K CB -1.146 31.229 32.500 -0.208 0.000 0.718 367 K HN 0.068 nan 8.250 nan 0.000 0.442 368 F N 1.568 121.575 119.950 0.095 0.000 2.134 368 F HA -0.136 4.393 4.527 0.004 0.000 0.299 368 F C 1.999 177.849 175.800 0.083 0.000 1.097 368 F CA 1.361 59.413 58.000 0.087 0.000 1.264 368 F CB -0.326 38.714 39.000 0.067 0.000 1.001 368 F HN 0.121 nan 8.300 nan 0.000 0.479 369 E N -0.622 119.742 120.200 0.273 0.000 2.058 369 E HA -0.257 4.095 4.350 0.004 0.000 0.194 369 E C 2.073 178.775 176.600 0.170 0.000 0.997 369 E CA 1.556 58.066 56.400 0.182 0.000 0.801 369 E CB -0.478 29.308 29.700 0.144 0.000 0.746 369 E HN 0.398 nan 8.360 nan 0.000 0.450 370 F N 1.622 121.606 119.950 0.057 0.000 2.075 370 F HA -0.180 4.349 4.527 0.003 0.000 0.297 370 F C 2.198 178.063 175.800 0.107 0.000 1.113 370 F CA 1.492 59.521 58.000 0.048 0.000 1.218 370 F CB -0.625 38.359 39.000 -0.027 0.000 0.984 370 F HN -0.046 nan 8.300 nan 0.000 0.472 371 A N 0.417 123.186 122.820 -0.085 0.000 1.873 371 A HA -0.203 4.119 4.320 0.004 0.000 0.218 371 A C 2.364 179.910 177.584 -0.064 0.000 1.193 371 A CA 2.532 54.500 52.037 -0.115 0.000 0.629 371 A CB -1.558 17.483 19.000 0.068 0.000 0.826 371 A HN 0.329 nan 8.150 nan 0.000 0.447 372 V N 0.108 120.038 119.914 0.026 0.000 2.252 372 V HA -0.355 3.767 4.120 0.004 0.000 0.249 372 V C 2.531 178.606 176.094 -0.032 0.000 1.056 372 V CA 2.649 64.967 62.300 0.030 0.000 1.022 372 V CB -0.733 31.129 31.823 0.065 0.000 0.641 372 V HN 0.600 nan 8.190 nan 0.000 0.445 373 K N -1.147 119.217 120.400 -0.059 0.000 2.057 373 K HA -0.135 4.188 4.320 0.004 0.000 0.206 373 K C 2.104 178.625 176.600 -0.133 0.000 1.050 373 K CA 1.605 57.848 56.287 -0.073 0.000 0.935 373 K CB -0.341 32.141 32.500 -0.031 0.000 0.715 373 K HN 0.401 nan 8.250 nan 0.000 0.439 374 F N 2.915 122.595 119.950 -0.449 0.000 2.134 374 F HA -0.177 4.352 4.527 0.003 0.000 0.299 374 F C 1.656 177.291 175.800 -0.274 0.000 1.097 374 F CA 1.421 59.133 58.000 -0.481 0.000 1.264 374 F CB -0.194 38.253 39.000 -0.923 0.000 1.001 374 F HN 0.019 nan 8.300 nan 0.000 0.479 375 N N 0.594 119.207 118.700 -0.146 0.000 2.443 375 N HA -0.093 4.649 4.740 0.004 0.000 0.184 375 N C 1.795 177.202 175.510 -0.172 0.000 1.037 375 N CA 0.996 53.963 53.050 -0.139 0.000 0.896 375 N CB -0.596 37.883 38.487 -0.014 0.000 0.959 375 N HN 0.393 nan 8.380 nan 0.000 0.442 376 A N 0.349 123.068 122.820 -0.170 0.000 2.172 376 A HA 0.009 4.332 4.320 0.004 0.000 0.216 376 A C 2.064 179.533 177.584 -0.192 0.000 1.154 376 A CA 0.533 52.486 52.037 -0.140 0.000 0.701 376 A CB -0.420 18.517 19.000 -0.106 0.000 0.789 376 A HN 0.232 nan 8.150 nan 0.000 0.465 377 L N -1.332 119.706 121.223 -0.309 0.000 2.395 377 L HA -0.012 4.330 4.340 0.004 0.000 0.218 377 L C 0.396 177.074 176.870 -0.320 0.000 1.130 377 L CA 0.574 55.200 54.840 -0.356 0.000 0.826 377 L CB -0.523 41.215 42.059 -0.535 0.000 0.941 377 L HN 0.467 nan 8.230 nan 0.000 0.451 378 E N 0.161 120.213 120.200 -0.247 0.000 2.476 378 E HA -0.216 4.137 4.350 0.004 0.000 0.251 378 E C -0.425 176.114 176.600 -0.101 0.000 1.130 378 E CA -0.106 56.213 56.400 -0.135 0.000 0.736 378 E CB -1.151 28.510 29.700 -0.065 0.000 1.298 378 E HN 0.125 nan 8.360 nan 0.000 0.400 379 L N 1.385 122.490 121.223 -0.197 0.000 2.439 379 L HA 0.175 4.517 4.340 0.004 0.000 0.269 379 L C 0.905 177.781 176.870 0.010 0.000 1.179 379 L CA 0.543 55.317 54.840 -0.110 0.000 0.828 379 L CB 0.452 42.379 42.059 -0.221 0.000 1.106 379 L HN 0.176 nan 8.230 nan 0.000 0.467 380 D N -0.598 119.843 120.400 0.068 0.000 2.506 380 D HA 0.222 4.865 4.640 0.004 0.000 0.254 380 D C 0.388 176.707 176.300 0.032 0.000 1.089 380 D CA -0.558 53.473 54.000 0.051 0.000 1.050 380 D CB 0.497 41.315 40.800 0.029 0.000 1.221 380 D HN 0.380 nan 8.370 nan 0.000 0.589 381 D N -0.442 119.986 120.400 0.045 0.000 2.133 381 D HA -0.203 4.439 4.640 0.004 0.000 0.195 381 D C 2.005 178.222 176.300 -0.139 0.000 0.997 381 D CA 2.236 56.201 54.000 -0.060 0.000 0.840 381 D CB -0.329 40.567 40.800 0.161 0.000 0.947 381 D HN 0.515 nan 8.370 nan 0.000 0.452 382 S N 0.912 116.606 115.700 -0.010 0.000 2.382 382 S HA -0.169 4.303 4.470 0.004 0.000 0.228 382 S C 1.520 176.116 174.600 -0.006 0.000 1.027 382 S CA 1.118 59.292 58.200 -0.043 0.000 0.991 382 S CB -0.158 62.877 63.200 -0.276 0.000 0.823 382 S HN 0.114 nan 8.310 nan 0.000 0.469 383 D N 2.032 122.439 120.400 0.013 0.000 2.097 383 D HA 0.036 4.678 4.640 0.004 0.000 0.197 383 D C 2.097 178.463 176.300 0.111 0.000 0.984 383 D CA 1.020 55.065 54.000 0.076 0.000 0.826 383 D CB -0.483 40.373 40.800 0.094 0.000 0.973 383 D HN 0.369 nan 8.370 nan 0.000 0.460 384 L N 1.076 122.338 121.223 0.065 0.000 2.079 384 L HA -0.168 4.174 4.340 0.004 0.000 0.210 384 L C 2.622 179.569 176.870 0.127 0.000 1.081 384 L CA 1.025 55.964 54.840 0.164 0.000 0.752 384 L CB -0.442 41.700 42.059 0.139 0.000 0.896 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.480 123.217 122.820 -0.139 0.000 1.908 385 A HA -0.209 4.113 4.320 0.004 0.000 0.218 385 A C 2.193 179.947 177.584 0.284 0.000 1.181 385 A CA 1.820 53.865 52.037 0.013 0.000 0.627 385 A CB -0.657 18.312 19.000 -0.051 0.000 0.818 385 A HN 0.406 nan 8.150 nan 0.000 0.445 386 I N -2.220 118.496 120.570 0.244 0.000 2.286 386 I HA -0.148 4.024 4.170 0.004 0.000 0.245 386 I C 2.355 178.660 176.117 0.313 0.000 1.104 386 I CA 1.253 62.716 61.300 0.271 0.000 1.397 386 I CB -0.478 37.658 38.000 0.226 0.000 1.072 386 I HN 0.381 nan 8.210 nan 0.000 0.417 387 F N 2.255 122.310 119.950 0.176 0.000 2.126 387 F HA -0.228 4.301 4.527 0.003 0.000 0.299 387 F C 2.280 178.188 175.800 0.180 0.000 1.096 387 F CA 1.559 59.667 58.000 0.181 0.000 1.255 387 F CB -0.391 38.724 39.000 0.192 0.000 0.997 387 F HN -0.088 nan 8.300 nan 0.000 0.479 388 I N 0.002 120.625 120.570 0.090 0.000 2.286 388 I HA -0.292 3.880 4.170 0.004 0.000 0.248 388 I C 2.619 178.785 176.117 0.081 0.000 1.115 388 I CA 1.145 62.436 61.300 -0.015 0.000 1.392 388 I CB -0.897 37.168 38.000 0.108 0.000 1.065 388 I HN 0.240 nan 8.210 nan 0.000 0.418 389 A N 0.307 123.263 122.820 0.227 0.000 1.930 389 A HA -0.119 4.203 4.320 0.004 0.000 0.217 389 A C 2.417 180.049 177.584 0.079 0.000 1.175 389 A CA 1.317 53.456 52.037 0.170 0.000 0.627 389 A CB -0.795 18.315 19.000 0.183 0.000 0.815 389 A HN 0.233 nan 8.150 nan 0.000 0.443 390 V N 0.307 120.261 119.914 0.067 0.000 2.343 390 V HA -0.273 3.849 4.120 0.004 0.000 0.247 390 V C 2.410 178.488 176.094 -0.026 0.000 1.051 390 V CA 2.007 64.338 62.300 0.050 0.000 1.036 390 V CB -0.622 31.263 31.823 0.104 0.000 0.654 390 V HN 0.581 nan 8.190 nan 0.000 0.451 391 I N -0.415 120.064 120.570 -0.152 0.000 2.179 391 I HA -0.275 3.898 4.170 0.004 0.000 0.242 391 I C 2.275 178.367 176.117 -0.042 0.000 1.088 391 I CA 1.866 63.070 61.300 -0.160 0.000 1.357 391 I CB -0.313 37.510 38.000 -0.296 0.000 1.051 391 I HN 0.253 nan 8.210 nan 0.000 0.409 392 I N 0.303 120.867 120.570 -0.010 0.000 2.179 392 I HA -0.254 3.918 4.170 0.004 0.000 0.242 392 I C 1.240 177.417 176.117 0.099 0.000 1.088 392 I CA 0.964 62.288 61.300 0.039 0.000 1.357 392 I CB -0.195 37.799 38.000 -0.010 0.000 1.051 392 I HN 0.152 nan 8.210 nan 0.000 0.409 393 L N 1.839 123.120 121.223 0.096 0.000 2.821 393 L HA 0.132 4.474 4.340 0.004 0.000 0.239 393 L C 0.159 177.075 176.870 0.077 0.000 1.391 393 L CA 0.543 55.454 54.840 0.118 0.000 1.231 393 L CB -1.413 40.718 42.059 0.120 0.000 1.598 393 L HN 0.088 nan 8.230 nan 0.000 0.428 394 S N 0.180 115.917 115.700 0.063 0.000 2.430 394 S HA 0.313 4.785 4.470 0.004 0.000 0.289 394 S C 1.398 176.015 174.600 0.028 0.000 1.143 394 S CA -0.361 57.862 58.200 0.037 0.000 1.067 394 S CB 1.583 64.797 63.200 0.023 0.000 0.964 394 S HN 0.603 nan 8.310 nan 0.000 0.485 395 G N 1.767 110.579 108.800 0.020 0.000 2.848 395 G HA2 -0.088 3.874 3.960 0.004 0.000 0.208 395 G HA3 -0.088 3.874 3.960 0.004 0.000 0.208 395 G C 0.731 175.622 174.900 -0.016 0.000 1.152 395 G CA 0.049 45.153 45.100 0.007 0.000 0.789 395 G HN 0.769 nan 8.290 nan 0.000 0.531 396 D N -0.110 120.274 120.400 -0.026 0.000 2.342 396 D HA 0.040 4.683 4.640 0.004 0.000 0.221 396 D C 0.640 176.879 176.300 -0.102 0.000 1.101 396 D CA -0.449 53.520 54.000 -0.051 0.000 0.837 396 D CB 0.076 40.853 40.800 -0.039 0.000 0.938 396 D HN -0.079 nan 8.370 nan 0.000 0.508 397 R N 2.144 122.575 120.500 -0.115 0.000 2.590 397 R HA 0.270 4.612 4.340 0.004 0.000 0.274 397 R C -2.090 174.045 176.300 -0.276 0.000 1.061 397 R CA -1.717 54.232 56.100 -0.252 0.000 1.081 397 R CB -0.560 29.640 30.300 -0.166 0.000 0.984 397 R HN 0.216 nan 8.270 nan 0.000 0.448 398 P HA 0.075 nan 4.420 nan 0.000 0.275 398 P C 0.456 177.663 177.300 -0.155 0.000 1.227 398 P CA 0.165 63.105 63.100 -0.266 0.000 0.781 398 P CB 0.784 32.313 31.700 -0.284 0.000 0.906 399 G N 1.656 110.415 108.800 -0.069 0.000 2.176 399 G HA2 -0.230 3.732 3.960 0.004 0.000 0.253 399 G HA3 -0.230 3.732 3.960 0.004 0.000 0.253 399 G C 0.109 175.003 174.900 -0.009 0.000 0.979 399 G CA -0.229 44.861 45.100 -0.015 0.000 0.641 399 G HN 0.478 nan 8.290 nan 0.000 0.530 400 L N 0.398 121.606 121.223 -0.025 0.000 2.485 400 L HA 0.255 4.597 4.340 0.004 0.000 0.275 400 L C 2.039 178.901 176.870 -0.015 0.000 1.207 400 L CA -0.181 54.650 54.840 -0.015 0.000 0.855 400 L CB 0.602 42.649 42.059 -0.021 0.000 1.114 400 L HN 0.136 nan 8.230 nan 0.000 0.485 401 L N 1.892 123.107 121.223 -0.014 0.000 2.253 401 L HA 0.096 4.438 4.340 0.004 0.000 0.205 401 L C 0.720 177.580 176.870 -0.016 0.000 1.078 401 L CA 0.535 55.367 54.840 -0.014 0.000 0.805 401 L CB -0.031 42.019 42.059 -0.015 0.000 0.963 401 L HN 0.619 nan 8.230 nan 0.000 0.459 402 N N -0.539 118.149 118.700 -0.020 0.000 2.762 402 N HA 0.152 4.894 4.740 0.004 0.000 0.252 402 N C 0.404 175.904 175.510 -0.016 0.000 1.269 402 N CA -0.085 52.954 53.050 -0.019 0.000 0.799 402 N CB 1.227 39.700 38.487 -0.023 0.000 1.173 402 N HN -0.220 nan 8.380 nan 0.000 0.516 403 V N 2.512 122.419 119.914 -0.012 0.000 2.490 403 V HA -0.206 3.916 4.120 0.004 0.000 0.250 403 V C 2.442 178.535 176.094 -0.001 0.000 1.061 403 V CA 1.632 63.928 62.300 -0.007 0.000 1.064 403 V CB -0.414 31.404 31.823 -0.007 0.000 0.670 403 V HN 0.608 nan 8.190 nan 0.000 0.461 404 K N 0.986 121.385 120.400 -0.002 0.000 1.987 404 K HA -0.198 4.125 4.320 0.004 0.000 0.216 404 K C 0.021 176.625 176.600 0.005 0.000 1.051 404 K CA 2.302 58.591 56.287 0.003 0.000 0.942 404 K CB -1.281 31.219 32.500 0.000 0.000 0.722 404 K HN 0.435 nan 8.250 nan 0.000 0.444 405 P HA -0.172 nan 4.420 nan 0.000 0.218 405 P C 1.453 178.760 177.300 0.012 0.000 1.148 405 P CA 1.499 64.599 63.100 0.001 0.000 0.822 405 P CB -0.111 31.581 31.700 -0.013 0.000 0.784 406 I N 0.353 120.930 120.570 0.011 0.000 2.202 406 I HA -0.192 3.981 4.170 0.004 0.000 0.242 406 I C 2.566 178.707 176.117 0.041 0.000 1.091 406 I CA 1.513 62.831 61.300 0.030 0.000 1.368 406 I CB -0.767 37.248 38.000 0.026 0.000 1.058 406 I HN -0.057 nan 8.210 nan 0.000 0.410 407 E N 0.641 120.860 120.200 0.032 0.000 2.204 407 E HA -0.206 4.146 4.350 0.004 0.000 0.194 407 E C 1.588 178.213 176.600 0.042 0.000 0.989 407 E CA 0.963 57.385 56.400 0.037 0.000 0.824 407 E CB -0.046 29.671 29.700 0.029 0.000 0.756 407 E HN 0.457 nan 8.360 nan 0.000 0.477 408 D N 0.657 121.078 120.400 0.034 0.000 2.117 408 D HA -0.104 4.538 4.640 0.004 0.000 0.198 408 D C 1.978 178.304 176.300 0.044 0.000 0.982 408 D CA 0.817 54.838 54.000 0.034 0.000 0.828 408 D CB -0.034 40.780 40.800 0.024 0.000 0.967 408 D HN 0.202 nan 8.370 nan 0.000 0.464 409 I N 0.647 121.246 120.570 0.049 0.000 2.202 409 I HA -0.229 3.943 4.170 0.004 0.000 0.242 409 I C 2.618 178.780 176.117 0.075 0.000 1.091 409 I CA 0.825 62.162 61.300 0.061 0.000 1.368 409 I CB -0.211 37.834 38.000 0.073 0.000 1.058 409 I HN -0.029 nan 8.210 nan 0.000 0.410 410 Q N 0.749 120.596 119.800 0.078 0.000 2.135 410 Q HA -0.307 4.035 4.340 0.004 0.000 0.204 410 Q C 1.750 177.808 176.000 0.097 0.000 0.981 410 Q CA 2.318 58.175 55.803 0.089 0.000 0.856 410 Q CB -0.073 28.713 28.738 0.081 0.000 0.902 410 Q HN 0.483 nan 8.270 nan 0.000 0.425 411 D N -0.136 120.313 120.400 0.082 0.000 2.104 411 D HA -0.212 4.431 4.640 0.004 0.000 0.194 411 D C 1.686 178.036 176.300 0.083 0.000 0.994 411 D CA 1.635 55.685 54.000 0.084 0.000 0.830 411 D CB -0.199 40.639 40.800 0.063 0.000 0.959 411 D HN 0.206 nan 8.370 nan 0.000 0.452 412 N N -0.692 118.050 118.700 0.070 0.000 2.142 412 N HA -0.069 4.673 4.740 0.004 0.000 0.186 412 N C 1.817 177.375 175.510 0.079 0.000 1.023 412 N CA 0.906 53.993 53.050 0.062 0.000 0.852 412 N CB -0.184 38.334 38.487 0.050 0.000 0.998 412 N HN 0.263 nan 8.380 nan 0.000 0.424 413 L N -0.081 121.202 121.223 0.099 0.000 2.083 413 L HA -0.112 4.230 4.340 0.004 0.000 0.209 413 L C 2.190 179.155 176.870 0.158 0.000 1.083 413 L CA 0.712 55.627 54.840 0.125 0.000 0.752 413 L CB -0.409 41.730 42.059 0.133 0.000 0.899 413 L HN 0.229 nan 8.230 nan 0.000 0.433 414 L N -0.809 120.521 121.223 0.177 0.000 2.046 414 L HA -0.240 4.103 4.340 0.004 0.000 0.208 414 L C 2.748 179.709 176.870 0.152 0.000 1.077 414 L CA 1.322 56.324 54.840 0.270 0.000 0.747 414 L CB -0.440 41.798 42.059 0.297 0.000 0.896 414 L HN 0.337 nan 8.230 nan 0.000 0.432 415 Q N -0.538 119.306 119.800 0.074 0.000 2.084 415 Q HA -0.196 4.146 4.340 0.004 0.000 0.202 415 Q C 2.409 178.390 176.000 -0.032 0.000 0.978 415 Q CA 1.556 57.350 55.803 -0.016 0.000 0.844 415 Q CB -0.236 28.506 28.738 0.006 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.426 416 A N 0.778 123.616 122.820 0.030 0.000 1.930 416 A HA -0.152 4.170 4.320 0.004 0.000 0.217 416 A C 2.010 179.618 177.584 0.040 0.000 1.175 416 A CA 0.974 53.034 52.037 0.038 0.000 0.627 416 A CB -0.458 18.587 19.000 0.076 0.000 0.815 416 A HN 0.335 nan 8.150 nan 0.000 0.443 417 L N 0.090 121.365 121.223 0.087 0.000 2.093 417 L HA -0.083 4.259 4.340 0.004 0.000 0.208 417 L C 2.178 179.047 176.870 -0.002 0.000 1.085 417 L CA 2.560 57.484 54.840 0.139 0.000 0.755 417 L CB -0.593 41.663 42.059 0.329 0.000 0.904 417 L HN 0.600 nan 8.230 nan 0.000 0.435 418 E N -0.768 119.256 120.200 -0.294 0.000 2.051 418 E HA -0.266 4.087 4.350 0.004 0.000 0.192 418 E C 2.176 178.616 176.600 -0.267 0.000 0.991 418 E CA 1.522 57.538 56.400 -0.640 0.000 0.799 418 E CB -0.268 28.841 29.700 -0.985 0.000 0.748 418 E HN 0.423 nan 8.360 nan 0.000 0.449 419 L N 1.223 122.346 121.223 -0.166 0.000 2.083 419 L HA -0.186 4.156 4.340 0.004 0.000 0.209 419 L C 2.429 179.271 176.870 -0.047 0.000 1.083 419 L CA 1.994 56.780 54.840 -0.090 0.000 0.752 419 L CB -0.705 41.318 42.059 -0.060 0.000 0.899 419 L HN 0.193 nan 8.230 nan 0.000 0.433 420 Q N -0.177 119.610 119.800 -0.022 0.000 2.030 420 Q HA -0.202 4.140 4.340 0.004 0.000 0.204 420 Q C 2.086 178.106 176.000 0.034 0.000 0.986 420 Q CA 2.389 58.197 55.803 0.008 0.000 0.843 420 Q CB -0.628 28.136 28.738 0.042 0.000 0.904 420 Q HN 0.614 nan 8.270 nan 0.000 0.420 421 L N -0.094 121.171 121.223 0.071 0.000 2.131 421 L HA -0.155 4.187 4.340 0.004 0.000 0.210 421 L C 2.421 179.358 176.870 0.112 0.000 1.092 421 L CA 1.437 56.372 54.840 0.158 0.000 0.759 421 L CB -0.416 41.721 42.059 0.131 0.000 0.903 421 L HN 0.208 nan 8.230 nan 0.000 0.435 422 K N 0.146 120.560 120.400 0.025 0.000 2.103 422 K HA -0.074 4.248 4.320 0.004 0.000 0.204 422 K C 2.060 178.658 176.600 -0.004 0.000 1.052 422 K CA 1.028 57.319 56.287 0.007 0.000 0.945 422 K CB -0.028 32.453 32.500 -0.030 0.000 0.722 422 K HN 0.264 nan 8.250 nan 0.000 0.443 423 L N 0.384 121.593 121.223 -0.023 0.000 2.209 423 L HA -0.056 4.286 4.340 0.004 0.000 0.207 423 L C 1.984 178.803 176.870 -0.085 0.000 1.094 423 L CA 0.648 55.460 54.840 -0.046 0.000 0.790 423 L CB -0.220 41.809 42.059 -0.049 0.000 0.932 423 L HN 0.140 nan 8.230 nan 0.000 0.447 424 N N -1.059 117.572 118.700 -0.116 0.000 2.424 424 N HA -0.069 4.674 4.740 0.004 0.000 0.178 424 N C 0.364 175.561 175.510 -0.523 0.000 1.060 424 N CA 0.712 53.582 53.050 -0.301 0.000 0.901 424 N CB 0.379 38.669 38.487 -0.328 0.000 0.979 424 N HN 0.259 nan 8.380 nan 0.000 0.451 425 H N -0.835 118.212 119.070 -0.037 0.000 2.597 425 H HA 0.216 4.774 4.556 0.004 0.000 0.225 425 H C -1.850 173.461 175.328 -0.028 0.000 1.422 425 H CA -1.055 54.972 56.048 -0.035 0.000 1.335 425 H CB 1.317 31.056 29.762 -0.039 0.000 1.783 425 H HN 0.246 nan 8.280 nan 0.000 0.513 426 P HA -0.160 nan 4.420 nan 0.000 0.218 426 P C 0.953 178.269 177.300 0.027 0.000 1.148 426 P CA 1.224 64.336 63.100 0.021 0.000 0.822 426 P CB 0.626 32.323 31.700 -0.006 0.000 0.784 427 E N -0.440 119.779 120.200 0.033 0.000 2.479 427 E HA 0.063 4.415 4.350 0.004 0.000 0.193 427 E C 0.578 177.193 176.600 0.025 0.000 1.049 427 E CA 0.205 56.619 56.400 0.023 0.000 0.870 427 E CB -0.122 29.587 29.700 0.015 0.000 0.944 427 E HN 0.084 nan 8.360 nan 0.000 0.492 428 S N 1.160 116.885 115.700 0.040 0.000 2.695 428 S HA 0.149 4.621 4.470 0.004 0.000 0.275 428 S C 0.006 174.608 174.600 0.005 0.000 1.203 428 S CA -0.293 57.912 58.200 0.009 0.000 1.061 428 S CB 0.023 63.211 63.200 -0.019 0.000 1.152 428 S HN 0.005 nan 8.310 nan 0.000 0.495 429 S N 3.413 119.115 115.700 0.004 0.000 2.563 429 S HA 0.033 4.505 4.470 0.004 0.000 0.294 429 S C 0.646 175.253 174.600 0.012 0.000 1.279 429 S CA 0.375 58.581 58.200 0.011 0.000 1.069 429 S CB -0.034 63.171 63.200 0.007 0.000 0.828 429 S HN 0.813 nan 8.310 nan 0.000 0.497 430 Q N 1.426 121.247 119.800 0.035 0.000 2.461 430 Q HA -0.218 4.124 4.340 0.004 0.000 0.273 430 Q C 0.580 176.606 176.000 0.044 0.000 1.163 430 Q CA 0.702 56.538 55.803 0.056 0.000 0.929 430 Q CB -2.031 26.730 28.738 0.038 0.000 1.334 430 Q HN 0.783 nan 8.270 nan 0.000 0.499 431 L N -0.724 120.516 121.223 0.028 0.000 2.083 431 L HA -0.108 4.235 4.340 0.004 0.000 0.209 431 L C 1.829 178.720 176.870 0.034 0.000 1.083 431 L CA 2.166 56.987 54.840 -0.030 0.000 0.752 431 L CB -0.526 41.472 42.059 -0.101 0.000 0.899 431 L HN 0.370 nan 8.230 nan 0.000 0.433 432 F N 0.545 120.465 119.950 -0.050 0.000 2.065 432 F HA -0.284 4.245 4.527 0.002 0.000 0.298 432 F C 2.337 178.135 175.800 -0.004 0.000 1.112 432 F CA 1.824 59.814 58.000 -0.017 0.000 1.212 432 F CB -0.985 38.022 39.000 0.012 0.000 0.975 432 F HN 0.160 nan 8.300 nan 0.000 0.476 433 A N 0.263 123.070 122.820 -0.021 0.000 1.877 433 A HA -0.226 4.096 4.320 0.004 0.000 0.216 433 A C 2.265 179.782 177.584 -0.113 0.000 1.186 433 A CA 2.018 53.977 52.037 -0.131 0.000 0.620 433 A CB -0.754 18.238 19.000 -0.013 0.000 0.822 433 A HN 0.505 nan 8.150 nan 0.000 0.443 434 K N -0.869 119.488 120.400 -0.071 0.000 2.097 434 K HA -0.122 4.200 4.320 0.004 0.000 0.206 434 K C 1.904 178.451 176.600 -0.088 0.000 1.049 434 K CA 1.349 57.593 56.287 -0.071 0.000 0.933 434 K CB -0.385 32.066 32.500 -0.080 0.000 0.717 434 K HN 0.402 nan 8.250 nan 0.000 0.442 435 L N 1.535 122.675 121.223 -0.139 0.000 2.056 435 L HA -0.109 4.233 4.340 0.004 0.000 0.207 435 L C 1.843 178.674 176.870 -0.065 0.000 1.078 435 L CA 1.504 56.235 54.840 -0.183 0.000 0.749 435 L CB -0.419 41.470 42.059 -0.282 0.000 0.901 435 L HN 0.122 nan 8.230 nan 0.000 0.433 436 L N -0.926 120.234 121.223 -0.104 0.000 2.083 436 L HA -0.236 4.106 4.340 0.004 0.000 0.209 436 L C 2.605 179.498 176.870 0.038 0.000 1.083 436 L CA 1.291 56.113 54.840 -0.031 0.000 0.752 436 L CB -0.606 41.315 42.059 -0.230 0.000 0.899 436 L HN 0.424 nan 8.230 nan 0.000 0.433 437 Q N -0.251 119.553 119.800 0.007 0.000 2.226 437 Q HA -0.161 4.181 4.340 0.004 0.000 0.204 437 Q C 1.947 178.013 176.000 0.108 0.000 0.975 437 Q CA 0.857 56.685 55.803 0.041 0.000 0.866 437 Q CB 0.085 28.833 28.738 0.018 0.000 0.915 437 Q HN 0.298 nan 8.270 nan 0.000 0.440 438 K N 0.253 120.754 120.400 0.169 0.000 2.362 438 K HA -0.020 4.302 4.320 0.004 0.000 0.200 438 K C 1.608 178.388 176.600 0.301 0.000 1.046 438 K CA 0.729 57.199 56.287 0.305 0.000 0.952 438 K CB -0.032 32.751 32.500 0.472 0.000 0.753 438 K HN 0.341 nan 8.250 nan 0.000 0.466 439 M N 0.063 119.812 119.600 0.249 0.000 2.460 439 M HA -0.106 4.377 4.480 0.004 0.000 0.263 439 M C 1.573 177.927 176.300 0.089 0.000 1.071 439 M CA 1.150 56.560 55.300 0.184 0.000 1.096 439 M CB -0.150 32.547 32.600 0.162 0.000 1.408 439 M HN -0.014 nan 8.290 nan 0.000 0.463 440 T N 0.068 114.676 114.554 0.089 0.000 2.896 440 T HA -0.091 4.261 4.350 0.004 0.000 0.263 440 T C 0.957 175.681 174.700 0.041 0.000 1.050 440 T CA 1.307 63.439 62.100 0.053 0.000 1.140 440 T CB -0.200 68.700 68.868 0.053 0.000 0.877 440 T HN 0.374 nan 8.240 nan 0.000 0.457 441 D N 1.237 121.687 120.400 0.084 0.000 2.097 441 D HA 0.013 4.655 4.640 0.004 0.000 0.197 441 D C 2.057 178.270 176.300 -0.146 0.000 0.984 441 D CA 0.687 54.729 54.000 0.070 0.000 0.826 441 D CB -0.380 40.614 40.800 0.323 0.000 0.973 441 D HN 0.242 nan 8.370 nan 0.000 0.460 442 L N 0.453 121.541 121.223 -0.225 0.000 1.989 442 L HA -0.173 4.169 4.340 0.004 0.000 0.211 442 L C 2.552 179.321 176.870 -0.168 0.000 1.071 442 L CA 1.327 55.954 54.840 -0.355 0.000 0.749 442 L CB -0.322 41.603 42.059 -0.224 0.000 0.890 442 L HN 0.022 nan 8.230 nan 0.000 0.431 443 R N -0.613 119.843 120.500 -0.074 0.000 2.105 443 R HA -0.202 4.140 4.340 0.004 0.000 0.239 443 R C 2.264 178.540 176.300 -0.040 0.000 1.135 443 R CA 1.174 57.255 56.100 -0.033 0.000 0.967 443 R CB -0.459 29.835 30.300 -0.011 0.000 0.861 443 R HN 0.435 nan 8.270 nan 0.000 0.442 444 Q N 1.270 121.038 119.800 -0.053 0.000 2.084 444 Q HA -0.125 4.218 4.340 0.004 0.000 0.202 444 Q C 2.089 178.044 176.000 -0.075 0.000 0.978 444 Q CA 1.484 57.258 55.803 -0.048 0.000 0.844 444 Q CB -0.117 28.600 28.738 -0.035 0.000 0.898 444 Q HN 0.392 nan 8.270 nan 0.000 0.426 445 I N -0.079 120.409 120.570 -0.136 0.000 2.226 445 I HA -0.268 3.904 4.170 0.004 0.000 0.245 445 I C 2.377 178.418 176.117 -0.126 0.000 1.100 445 I CA 0.779 61.957 61.300 -0.203 0.000 1.374 445 I CB -0.268 37.488 38.000 -0.407 0.000 1.057 445 I HN -0.006 nan 8.210 nan 0.000 0.413 446 V N 0.412 120.303 119.914 -0.038 0.000 2.295 446 V HA -0.282 3.840 4.120 0.004 0.000 0.246 446 V C 2.506 178.632 176.094 0.054 0.000 1.049 446 V CA 2.480 64.832 62.300 0.087 0.000 1.024 446 V CB -0.941 30.932 31.823 0.084 0.000 0.648 446 V HN 0.453 nan 8.190 nan 0.000 0.447 447 T N -0.566 113.993 114.554 0.009 0.000 2.684 447 T HA -0.262 4.090 4.350 0.004 0.000 0.267 447 T C 1.893 176.587 174.700 -0.009 0.000 1.036 447 T CA 1.896 63.996 62.100 -0.001 0.000 1.148 447 T CB -0.261 68.600 68.868 -0.012 0.000 0.863 447 T HN 0.632 nan 8.240 nan 0.000 0.436 448 E N 0.073 120.258 120.200 -0.025 0.000 2.110 448 E HA -0.245 4.107 4.350 0.004 0.000 0.193 448 E C 2.148 178.712 176.600 -0.061 0.000 0.988 448 E CA 0.977 57.343 56.400 -0.058 0.000 0.804 448 E CB -0.151 29.502 29.700 -0.078 0.000 0.745 448 E HN 0.605 nan 8.360 nan 0.000 0.458 449 H N 0.491 119.508 119.070 -0.088 0.000 2.389 449 H HA -0.098 4.460 4.556 0.004 0.000 0.299 449 H C 2.187 177.541 175.328 0.043 0.000 1.081 449 H CA 1.817 57.853 56.048 -0.021 0.000 1.345 449 H CB 0.138 29.965 29.762 0.109 0.000 1.393 449 H HN 0.241 nan 8.280 nan 0.000 0.520 450 V N -0.433 119.529 119.914 0.080 0.000 2.515 450 V HA -0.188 3.934 4.120 0.004 0.000 0.250 450 V C 2.152 178.221 176.094 -0.042 0.000 1.058 450 V CA 1.572 63.888 62.300 0.027 0.000 1.064 450 V CB -0.602 31.227 31.823 0.010 0.000 0.675 450 V HN 0.307 nan 8.190 nan 0.000 0.461 451 Q N 0.413 120.168 119.800 -0.075 0.000 2.050 451 Q HA -0.035 4.308 4.340 0.004 0.000 0.202 451 Q C 2.347 178.259 176.000 -0.147 0.000 0.980 451 Q CA 2.044 57.789 55.803 -0.096 0.000 0.840 451 Q CB -0.343 28.336 28.738 -0.099 0.000 0.898 451 Q HN 0.600 nan 8.270 nan 0.000 0.424 452 L N 0.100 121.166 121.223 -0.261 0.000 2.201 452 L HA -0.182 4.160 4.340 0.004 0.000 0.212 452 L C 2.183 178.978 176.870 -0.125 0.000 1.105 452 L CA 0.268 54.876 54.840 -0.386 0.000 0.775 452 L CB -0.241 41.222 42.059 -0.993 0.000 0.913 452 L HN 0.225 nan 8.230 nan 0.000 0.440 453 L N 0.151 121.349 121.223 -0.042 0.000 1.976 453 L HA -0.253 4.089 4.340 0.004 0.000 0.209 453 L C 2.828 179.728 176.870 0.049 0.000 1.071 453 L CA 2.036 56.940 54.840 0.108 0.000 0.746 453 L CB -0.784 41.331 42.059 0.094 0.000 0.890 453 L HN 0.405 nan 8.230 nan 0.000 0.432 454 Q N -1.558 118.246 119.800 0.007 0.000 2.152 454 Q HA -0.191 4.151 4.340 0.004 0.000 0.206 454 Q C 1.902 177.886 176.000 -0.026 0.000 0.985 454 Q CA 2.203 58.005 55.803 -0.002 0.000 0.863 454 Q CB -0.895 27.835 28.738 -0.013 0.000 0.904 454 Q HN 0.356 nan 8.270 nan 0.000 0.422 455 V N 2.090 121.971 119.914 -0.055 0.000 2.295 455 V HA -0.254 3.868 4.120 0.004 0.000 0.246 455 V C 2.423 178.459 176.094 -0.096 0.000 1.049 455 V CA 1.891 64.141 62.300 -0.084 0.000 1.024 455 V CB -0.753 30.995 31.823 -0.125 0.000 0.648 455 V HN 0.638 nan 8.190 nan 0.000 0.447 456 I N -1.648 118.859 120.570 -0.106 0.000 2.700 456 I HA -0.084 4.089 4.170 0.004 0.000 0.261 456 I C 1.708 177.768 176.117 -0.095 0.000 1.219 456 I CA 1.387 62.583 61.300 -0.175 0.000 1.463 456 I CB -0.794 37.024 38.000 -0.303 0.000 1.092 456 I HN 0.008 nan 8.210 nan 0.000 0.452 457 K N 1.706 122.083 120.400 -0.039 0.000 2.665 457 K HA 0.015 4.337 4.320 0.004 0.000 0.196 457 K C 0.001 176.595 176.600 -0.011 0.000 1.021 457 K CA 0.470 56.755 56.287 -0.004 0.000 1.066 457 K CB -0.423 32.087 32.500 0.016 0.000 0.849 457 K HN 0.444 nan 8.250 nan 0.000 0.500 458 K N -0.291 120.090 120.400 -0.032 0.000 3.394 458 K HA 0.172 4.494 4.320 0.004 0.000 0.175 458 K C -0.782 175.799 176.600 -0.032 0.000 1.047 458 K CA -0.093 56.178 56.287 -0.026 0.000 0.814 458 K CB 1.348 33.830 32.500 -0.030 0.000 0.803 458 K HN -0.155 nan 8.250 nan 0.000 0.522 467 P HA -0.194 nan 4.420 nan 0.000 0.214 467 P C 1.546 178.603 177.300 -0.405 0.000 1.169 467 P CA 1.199 64.060 63.100 -0.397 0.000 0.908 467 P CB 0.256 31.755 31.700 -0.334 0.000 0.791 468 L N -1.419 119.423 121.223 -0.635 0.000 2.156 468 L HA -0.032 4.311 4.340 0.004 0.000 0.208 468 L C 2.181 178.978 176.870 -0.122 0.000 1.095 468 L CA 1.393 56.078 54.840 -0.258 0.000 0.770 468 L CB -1.183 40.817 42.059 -0.097 0.000 0.914 468 L HN -0.086 nan 8.230 nan 0.000 0.439 469 L N -1.008 120.198 121.223 -0.028 0.000 2.141 469 L HA -0.210 4.133 4.340 0.004 0.000 0.209 469 L C 2.491 179.222 176.870 -0.231 0.000 1.094 469 L CA 1.265 56.068 54.840 -0.061 0.000 0.763 469 L CB -0.156 41.953 42.059 0.083 0.000 0.908 469 L HN 0.471 nan 8.230 nan 0.000 0.437 470 Q N -0.495 119.228 119.800 -0.128 0.000 2.291 470 Q HA -0.207 4.135 4.340 0.004 0.000 0.205 470 Q C 1.744 177.707 176.000 -0.062 0.000 0.970 470 Q CA 1.060 56.821 55.803 -0.071 0.000 0.876 470 Q CB 0.245 28.968 28.738 -0.025 0.000 0.935 470 Q HN 0.480 nan 8.270 nan 0.000 0.455 471 E N 0.531 120.677 120.200 -0.089 0.000 2.072 471 E HA -0.128 4.225 4.350 0.004 0.000 0.190 471 E C 2.020 178.592 176.600 -0.048 0.000 0.982 471 E CA 0.795 57.162 56.400 -0.054 0.000 0.803 471 E CB -0.166 29.499 29.700 -0.058 0.000 0.755 471 E HN 0.498 nan 8.360 nan 0.000 0.453 472 I N 0.077 120.574 120.570 -0.121 0.000 2.264 472 I HA -0.293 3.879 4.170 0.004 0.000 0.248 472 I C 2.193 178.361 176.117 0.085 0.000 1.111 472 I CA 1.435 62.676 61.300 -0.099 0.000 1.382 472 I CB -0.359 37.494 38.000 -0.245 0.000 1.060 472 I HN 0.127 nan 8.210 nan 0.000 0.418 473 Y N 0.134 120.434 120.300 0.000 0.000 2.239 473 Y HA 0.046 4.599 4.550 0.004 0.000 0.293 473 Y C 1.137 177.040 175.900 0.006 0.000 1.126 473 Y CA -0.622 57.474 58.100 -0.006 0.000 1.128 473 Y CB 0.212 38.680 38.460 0.013 0.000 1.066 473 Y HN -0.101 nan 8.280 nan 0.000 0.516 474 K N 0.000 120.515 120.400 0.191 0.000 2.780 474 K HA 0.000 4.322 4.320 0.004 0.000 0.191 474 K CA 0.000 56.358 56.287 0.118 0.000 0.838 474 K CB 0.000 32.542 32.500 0.071 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543