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 1aa7_1_B DATA FIRST_RESID 202 DATA SEQUENCE SLLTEVETYV LSIIPSGPLK AEIAQRLEDV FAGKNTDLEV LMEWLKTRPI DATA SEQUENCE LSPLTKGILG FVFTLTVPSE RGLQRRRFVQ NALNGNGDPN NMDKAVKLYR DATA SEQUENCE KLKREITFHG AKEISLSYSA GALASCMGLI YNRMGAVTTE VAFGLVCATC DATA SEQUENCE EQIADSQ 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 202 S HA 0.000 nan 4.470 nan 0.000 0.327 202 S C 0.000 174.493 174.600 -0.178 0.000 1.055 202 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 202 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 203 L N 1.677 122.753 121.223 -0.245 0.000 2.007 203 L HA 0.005 nan 4.340 nan 0.000 0.205 203 L C 1.286 177.853 176.870 -0.504 0.000 1.073 203 L CA 2.384 56.979 54.840 -0.409 0.000 0.744 203 L CB -0.601 41.224 42.059 -0.390 0.000 0.898 203 L HN 0.512 8.621 8.230 -0.203 0.000 0.435 204 L N -4.513 116.396 121.223 -0.525 0.000 2.187 204 L HA -0.412 nan 4.340 nan 0.000 0.213 204 L C 2.382 179.010 176.870 -0.403 0.000 1.100 204 L CA 2.822 57.200 54.840 -0.770 0.000 0.765 204 L CB -0.657 40.873 42.059 -0.883 0.000 0.904 204 L HN 0.076 8.057 8.230 -0.415 0.000 0.437 205 T N 0.201 114.638 114.554 -0.195 0.000 2.896 205 T HA -0.255 nan 4.350 nan 0.000 0.263 205 T C 1.593 176.267 174.700 -0.043 0.000 1.050 205 T CA 4.653 66.728 62.100 -0.042 0.000 1.140 205 T CB -0.532 68.316 68.868 -0.034 0.000 0.877 205 T HN -0.410 7.670 8.240 -0.219 0.029 0.457 206 E N 1.889 122.021 120.200 -0.114 0.000 2.072 206 E HA -0.262 nan 4.350 nan 0.000 0.191 206 E C 1.907 178.568 176.600 0.103 0.000 0.985 206 E CA 3.203 59.582 56.400 -0.035 0.000 0.801 206 E CB -0.164 29.474 29.700 -0.104 0.000 0.750 206 E HN -0.538 7.603 8.360 -0.194 0.102 0.452 207 V N 0.360 120.236 119.914 -0.064 0.000 2.295 207 V HA -0.447 nan 4.120 nan 0.000 0.246 207 V C 1.696 177.896 176.094 0.178 0.000 1.049 207 V CA 4.539 66.847 62.300 0.014 0.000 1.024 207 V CB -0.767 30.824 31.823 -0.388 0.000 0.648 207 V HN 0.203 8.233 8.190 -0.268 0.000 0.447 208 E N -1.476 118.848 120.200 0.206 0.000 2.085 208 E HA -0.446 nan 4.350 nan 0.000 0.194 208 E C 2.029 178.717 176.600 0.146 0.000 0.994 208 E CA 3.578 60.135 56.400 0.261 0.000 0.801 208 E CB -0.023 29.863 29.700 0.310 0.000 0.743 208 E HN 0.024 8.462 8.360 0.129 0.000 0.453 209 T N -1.355 113.254 114.554 0.091 0.000 2.777 209 T HA -0.238 nan 4.350 nan 0.000 0.266 209 T C 2.159 176.865 174.700 0.010 0.000 1.040 209 T CA 3.816 65.919 62.100 0.005 0.000 1.141 209 T CB -0.877 67.935 68.868 -0.095 0.000 0.868 209 T HN -0.277 7.923 8.240 0.084 0.091 0.444 210 Y N 1.637 121.971 120.300 0.058 0.000 2.163 210 Y HA -0.373 nan 4.550 nan 0.000 0.288 210 Y C 2.091 178.023 175.900 0.054 0.000 1.136 210 Y CA 3.869 62.007 58.100 0.062 0.000 1.147 210 Y CB -0.219 38.294 38.460 0.089 0.000 0.987 210 Y HN -0.609 7.828 8.280 0.262 0.000 0.509 211 V N -0.763 119.292 119.914 0.235 0.000 2.287 211 V HA -0.434 nan 4.120 nan 0.000 0.248 211 V C 2.227 178.377 176.094 0.094 0.000 1.053 211 V CA 4.462 66.847 62.300 0.142 0.000 1.027 211 V CB -0.867 31.035 31.823 0.131 0.000 0.646 211 V HN 0.222 8.571 8.190 0.265 0.000 0.447 212 L N -2.861 118.413 121.223 0.085 0.000 2.275 212 L HA -0.298 nan 4.340 nan 0.000 0.215 212 L C 2.331 179.229 176.870 0.046 0.000 1.119 212 L CA 2.545 57.420 54.840 0.058 0.000 0.790 212 L CB -0.772 41.316 42.059 0.048 0.000 0.919 212 L HN 0.385 8.673 8.230 0.098 0.000 0.443 213 S N 0.146 115.875 115.700 0.049 0.000 2.469 213 S HA -0.251 nan 4.470 nan 0.000 0.238 213 S C 0.896 175.521 174.600 0.041 0.000 0.998 213 S CA 2.941 61.163 58.200 0.036 0.000 0.957 213 S CB -0.391 62.829 63.200 0.034 0.000 0.764 213 S HN -0.307 7.911 8.310 0.064 0.130 0.514 214 I N -0.806 119.794 120.570 0.049 0.000 2.716 214 I HA -0.104 nan 4.170 nan 0.000 0.259 214 I C -0.172 175.963 176.117 0.029 0.000 1.172 214 I CA -0.155 61.169 61.300 0.039 0.000 1.478 214 I CB 0.424 38.448 38.000 0.040 0.000 1.104 214 I HN -0.792 7.389 8.210 0.060 0.065 0.439 215 I N 0.322 120.912 120.570 0.033 0.000 2.395 215 I HA 0.209 nan 4.170 nan 0.000 0.289 215 I C -2.506 173.627 176.117 0.026 0.000 1.023 215 I CA -2.316 59.002 61.300 0.031 0.000 1.350 215 I CB 0.643 38.669 38.000 0.044 0.000 1.409 215 I HN -0.731 7.382 8.210 0.039 0.121 0.507 216 P HA 0.038 nan 4.420 nan 0.000 0.271 216 P C -1.587 175.725 177.300 0.020 0.000 1.218 216 P CA -0.310 62.800 63.100 0.016 0.000 0.780 216 P CB 0.261 31.968 31.700 0.010 0.000 0.901 217 S N 1.066 116.776 115.700 0.017 0.000 2.572 217 S HA -0.091 nan 4.470 nan 0.000 0.279 217 S C 0.489 175.101 174.600 0.020 0.000 1.341 217 S CA 1.355 59.567 58.200 0.019 0.000 1.043 217 S CB 0.545 63.754 63.200 0.015 0.000 0.887 217 S HN 0.009 8.327 8.310 0.014 0.000 0.516 218 G N 2.614 111.429 108.800 0.025 0.000 2.356 218 G HA2 -0.117 nan 3.960 nan 0.000 0.288 218 G HA3 -0.117 nan 3.960 nan 0.000 0.288 218 G C -2.005 172.917 174.900 0.037 0.000 1.302 218 G CA -0.128 44.987 45.100 0.026 0.000 0.887 218 G HN -0.211 8.096 8.290 0.028 0.000 0.521 219 P HA -0.055 nan 4.420 nan 0.000 0.217 219 P C 1.178 178.527 177.300 0.082 0.000 1.150 219 P CA 1.572 64.704 63.100 0.053 0.000 0.832 219 P CB 0.477 32.205 31.700 0.046 0.000 0.787 220 L N -0.275 120.996 121.223 0.081 0.000 2.093 220 L HA -0.199 nan 4.340 nan 0.000 0.208 220 L C 1.697 178.656 176.870 0.148 0.000 1.085 220 L CA 2.480 57.393 54.840 0.121 0.000 0.755 220 L CB -0.528 41.564 42.059 0.054 0.000 0.904 220 L HN -0.279 7.984 8.230 0.055 0.000 0.435 221 K N -0.689 119.769 120.400 0.096 0.000 2.097 221 K HA -0.419 nan 4.320 nan 0.000 0.206 221 K C 1.805 178.460 176.600 0.092 0.000 1.049 221 K CA 3.377 59.718 56.287 0.090 0.000 0.933 221 K CB -0.477 32.057 32.500 0.057 0.000 0.717 221 K HN 0.087 8.380 8.250 0.071 0.000 0.442 222 A N -1.484 121.384 122.820 0.081 0.000 1.877 222 A HA -0.259 nan 4.320 nan 0.000 0.216 222 A C 2.246 179.871 177.584 0.069 0.000 1.186 222 A CA 3.148 55.223 52.037 0.063 0.000 0.620 222 A CB -0.950 18.080 19.000 0.050 0.000 0.822 222 A HN -0.532 7.567 8.150 0.077 0.097 0.443 223 E N -0.717 119.552 120.200 0.114 0.000 2.031 223 E HA -0.393 nan 4.350 nan 0.000 0.193 223 E C 2.572 179.212 176.600 0.068 0.000 0.994 223 E CA 2.987 59.447 56.400 0.100 0.000 0.800 223 E CB -0.093 29.766 29.700 0.265 0.000 0.752 223 E HN -0.700 7.668 8.360 0.142 0.076 0.447 224 I N -0.478 120.224 120.570 0.219 0.000 2.163 224 I HA -0.562 nan 4.170 nan 0.000 0.243 224 I C 1.747 177.926 176.117 0.104 0.000 1.085 224 I CA 3.886 65.326 61.300 0.233 0.000 1.347 224 I CB -0.411 37.757 38.000 0.280 0.000 1.044 224 I HN -0.238 8.144 8.210 0.286 0.000 0.408 225 A N -1.159 121.701 122.820 0.067 0.000 1.892 225 A HA -0.452 nan 4.320 nan 0.000 0.218 225 A C 1.934 179.506 177.584 -0.020 0.000 1.188 225 A CA 3.479 55.530 52.037 0.023 0.000 0.631 225 A CB -1.155 17.862 19.000 0.029 0.000 0.822 225 A HN -0.086 8.116 8.150 0.086 0.000 0.447 226 Q N -1.358 118.427 119.800 -0.026 0.000 2.124 226 Q HA -0.297 nan 4.340 nan 0.000 0.202 226 Q C 2.605 178.537 176.000 -0.113 0.000 0.977 226 Q CA 2.753 58.518 55.803 -0.063 0.000 0.850 226 Q CB -0.310 28.390 28.738 -0.064 0.000 0.901 226 Q HN -0.290 7.910 8.270 -0.005 0.068 0.429 227 R N -0.097 120.321 120.500 -0.137 0.000 2.092 227 R HA -0.263 nan 4.340 nan 0.000 0.231 227 R C 2.735 178.939 176.300 -0.159 0.000 1.119 227 R CA 3.541 59.516 56.100 -0.208 0.000 0.970 227 R CB -0.164 29.967 30.300 -0.281 0.000 0.864 227 R HN 0.041 8.165 8.270 -0.104 0.084 0.440 228 L N -0.246 120.917 121.223 -0.099 0.000 2.017 228 L HA -0.445 nan 4.340 nan 0.000 0.208 228 L C 1.998 178.483 176.870 -0.642 0.000 1.073 228 L CA 3.415 58.018 54.840 -0.394 0.000 0.745 228 L CB -0.402 41.441 42.059 -0.361 0.000 0.894 228 L HN 0.539 8.641 8.230 -0.034 0.108 0.432 229 E N -0.888 119.150 120.200 -0.271 0.000 2.077 229 E HA -0.431 nan 4.350 nan 0.000 0.193 229 E C 2.611 179.182 176.600 -0.048 0.000 0.989 229 E CA 3.485 59.831 56.400 -0.090 0.000 0.800 229 E CB -0.368 29.320 29.700 -0.021 0.000 0.746 229 E HN 0.243 8.496 8.360 -0.179 0.000 0.452 230 D N -0.309 120.033 120.400 -0.095 0.000 2.144 230 D HA -0.149 nan 4.640 nan 0.000 0.200 230 D C 2.904 179.176 176.300 -0.047 0.000 0.978 230 D CA 3.119 57.076 54.000 -0.072 0.000 0.833 230 D CB -0.255 40.475 40.800 -0.117 0.000 0.961 230 D HN -0.149 8.143 8.370 -0.129 0.000 0.470 231 V N 0.391 120.250 119.914 -0.091 0.000 2.453 231 V HA -0.272 nan 4.120 nan 0.000 0.247 231 V C 2.583 178.802 176.094 0.207 0.000 1.048 231 V CA 3.839 66.139 62.300 -0.000 0.000 1.049 231 V CB -0.493 31.312 31.823 -0.031 0.000 0.672 231 V HN 0.014 8.099 8.190 -0.175 0.000 0.457 232 F N 0.852 120.847 119.950 0.075 0.000 2.234 232 F HA -0.206 nan 4.527 nan 0.000 0.299 232 F C 1.462 177.284 175.800 0.037 0.000 1.087 232 F CA 0.908 58.946 58.000 0.064 0.000 1.340 232 F CB -1.221 37.805 39.000 0.043 0.000 1.031 232 F HN 0.235 8.518 8.300 -0.028 0.000 0.500 233 A N -3.833 119.110 122.820 0.205 0.000 2.259 233 A HA 0.090 nan 4.320 nan 0.000 0.208 233 A C 0.433 178.064 177.584 0.078 0.000 1.201 233 A CA -0.033 52.071 52.037 0.111 0.000 0.824 233 A CB -0.585 18.456 19.000 0.069 0.000 0.838 233 A HN 0.013 8.173 8.150 0.175 0.095 0.485 234 G N -1.428 107.429 108.800 0.094 0.000 2.175 234 G HA2 -0.411 nan 3.960 nan 0.000 0.265 234 G HA3 -0.411 nan 3.960 nan 0.000 0.265 234 G C 0.727 175.643 174.900 0.026 0.000 0.979 234 G CA 0.714 45.851 45.100 0.063 0.000 0.663 234 G HN -0.390 7.768 8.290 0.139 0.215 0.533 235 K N 0.643 121.050 120.400 0.011 0.000 2.021 235 K HA -0.093 nan 4.320 nan 0.000 0.205 235 K C 0.304 176.882 176.600 -0.037 0.000 1.047 235 K CA 0.701 56.979 56.287 -0.015 0.000 0.943 235 K CB 0.532 33.018 32.500 -0.023 0.000 0.725 235 K HN 0.062 8.264 8.250 0.020 0.060 0.439 236 N N -0.449 118.215 118.700 -0.060 0.000 2.525 236 N HA -0.052 nan 4.740 nan 0.000 0.271 236 N C -0.417 175.050 175.510 -0.072 0.000 1.194 236 N CA 1.222 54.213 53.050 -0.099 0.000 0.964 236 N CB 0.628 39.011 38.487 -0.173 0.000 1.126 236 N HN -0.293 7.926 8.380 -0.052 0.130 0.452 237 T N 1.637 116.144 114.554 -0.077 0.000 3.339 237 T HA -0.014 nan 4.350 nan 0.000 0.280 237 T C -0.947 173.727 174.700 -0.043 0.000 0.857 237 T CA 0.464 62.536 62.100 -0.045 0.000 0.838 237 T CB 1.054 69.910 68.868 -0.020 0.000 1.241 237 T HN -0.020 8.163 8.240 -0.095 0.000 0.713 238 D N 4.738 125.104 120.400 -0.057 0.000 2.435 238 D HA 0.155 nan 4.640 nan 0.000 0.230 238 D C 0.619 176.898 176.300 -0.035 0.000 1.215 238 D CA -0.877 53.101 54.000 -0.037 0.000 0.947 238 D CB -0.137 40.643 40.800 -0.033 0.000 1.048 238 D HN -0.409 7.915 8.370 -0.076 0.000 0.512 239 L N 6.834 128.050 121.223 -0.011 0.000 2.013 239 L HA -0.388 nan 4.340 nan 0.000 0.212 239 L C 0.685 177.587 176.870 0.052 0.000 1.073 239 L CA 3.319 58.169 54.840 0.017 0.000 0.753 239 L CB 0.166 42.252 42.059 0.044 0.000 0.890 239 L HN -0.288 7.939 8.230 -0.005 0.000 0.432 240 E N -1.174 119.056 120.200 0.051 0.000 2.118 240 E HA -0.390 nan 4.350 nan 0.000 0.195 240 E C 2.374 179.023 176.600 0.082 0.000 0.992 240 E CA 2.969 59.414 56.400 0.075 0.000 0.804 240 E CB -1.346 28.387 29.700 0.056 0.000 0.741 240 E HN -0.069 8.312 8.360 0.034 0.000 0.458 241 V N 0.769 120.711 119.914 0.047 0.000 2.379 241 V HA -0.287 nan 4.120 nan 0.000 0.245 241 V C 1.928 178.066 176.094 0.074 0.000 1.044 241 V CA 3.618 65.947 62.300 0.047 0.000 1.036 241 V CB -0.845 30.979 31.823 0.002 0.000 0.664 241 V HN -0.699 7.494 8.190 0.024 0.011 0.453 242 L N -0.503 120.731 121.223 0.018 0.000 2.017 242 L HA -0.454 nan 4.340 nan 0.000 0.208 242 L C 2.116 179.120 176.870 0.223 0.000 1.073 242 L CA 3.465 58.299 54.840 -0.009 0.000 0.745 242 L CB -0.060 41.862 42.059 -0.228 0.000 0.894 242 L HN -0.310 7.840 8.230 -0.013 0.072 0.432 243 M N -3.135 116.620 119.600 0.259 0.000 2.229 243 M HA -0.330 nan 4.480 nan 0.000 0.264 243 M C 2.692 179.193 176.300 0.336 0.000 1.063 243 M CA 1.998 57.554 55.300 0.428 0.000 1.114 243 M CB -1.457 31.390 32.600 0.412 0.000 1.387 243 M HN 0.342 8.741 8.290 0.181 0.000 0.420 244 E N 0.367 120.694 120.200 0.213 0.000 2.107 244 E HA -0.233 nan 4.350 nan 0.000 0.191 244 E C 2.039 178.687 176.600 0.079 0.000 0.982 244 E CA 2.729 59.188 56.400 0.098 0.000 0.809 244 E CB -0.584 29.172 29.700 0.092 0.000 0.756 244 E HN -0.501 7.979 8.360 0.201 0.000 0.459 245 W N 0.902 122.199 121.300 -0.005 0.000 2.333 245 W HA -0.345 nan 4.660 nan 0.000 0.316 245 W C 1.738 178.250 176.519 -0.011 0.000 1.215 245 W CA 4.333 61.672 57.345 -0.011 0.000 1.278 245 W CB 0.061 29.520 29.460 -0.002 0.000 1.154 245 W HN -0.349 8.029 8.180 0.329 0.000 0.486 246 L N -2.452 118.919 121.223 0.247 0.000 2.013 246 L HA -0.613 nan 4.340 nan 0.000 0.212 246 L C 2.570 179.271 176.870 -0.281 0.000 1.073 246 L CA 3.239 58.119 54.840 0.066 0.000 0.753 246 L CB -0.335 41.996 42.059 0.453 0.000 0.890 246 L HN -0.135 8.403 8.230 0.513 0.000 0.432 247 K N -0.826 119.276 120.400 -0.496 0.000 2.103 247 K HA -0.335 nan 4.320 nan 0.000 0.207 247 K C 1.979 178.295 176.600 -0.474 0.000 1.048 247 K CA 3.287 59.052 56.287 -0.870 0.000 0.930 247 K CB 0.088 32.011 32.500 -0.961 0.000 0.716 247 K HN -0.143 7.856 8.250 -0.303 0.069 0.444 248 T N -6.112 108.226 114.554 -0.360 0.000 3.129 248 T HA 0.139 nan 4.350 nan 0.000 0.251 248 T C 0.625 175.126 174.700 -0.331 0.000 1.117 248 T CA -0.517 61.409 62.100 -0.290 0.000 1.034 248 T CB -0.578 68.165 68.868 -0.208 0.000 0.968 248 T HN -0.413 7.527 8.240 -0.331 0.103 0.526 249 R N 4.015 124.253 120.500 -0.438 0.000 2.421 249 R HA 0.305 nan 4.340 nan 0.000 0.305 249 R C -1.454 174.691 176.300 -0.259 0.000 1.039 249 R CA -3.329 52.505 56.100 -0.442 0.000 1.003 249 R CB -1.545 28.434 30.300 -0.535 0.000 0.959 249 R HN -0.448 7.372 8.270 -0.466 0.170 0.427 250 P HA 0.266 nan 4.420 nan 0.000 0.276 250 P C 1.109 178.345 177.300 -0.107 0.000 1.261 250 P CA -0.603 62.420 63.100 -0.128 0.000 0.800 250 P CB 0.973 32.614 31.700 -0.098 0.000 1.066 251 I N -9.685 110.841 120.570 -0.074 0.000 3.969 251 I HA -0.497 nan 4.170 nan 0.000 0.133 251 I C -1.433 174.654 176.117 -0.049 0.000 0.412 251 I CA 1.516 62.785 61.300 -0.053 0.000 1.227 251 I CB -1.657 36.319 38.000 -0.040 0.000 1.082 251 I HN 0.017 8.186 8.210 -0.069 0.000 0.204 252 L N 2.165 123.348 121.223 -0.068 0.000 2.499 252 L HA -0.123 nan 4.340 nan 0.000 0.273 252 L C 0.382 177.232 176.870 -0.033 0.000 1.195 252 L CA 0.115 54.925 54.840 -0.049 0.000 0.882 252 L CB -0.014 42.004 42.059 -0.069 0.000 1.133 252 L HN -0.401 7.666 8.230 -0.097 0.105 0.483 253 S N 4.061 119.753 115.700 -0.014 0.000 2.558 253 S HA -0.072 nan 4.470 nan 0.000 0.288 253 S C -0.059 174.545 174.600 0.006 0.000 1.318 253 S CA -0.903 57.294 58.200 -0.005 0.000 1.056 253 S CB 1.103 64.303 63.200 -0.000 0.000 0.853 253 S HN 0.044 8.348 8.310 -0.010 0.000 0.505 254 P HA -0.149 nan 4.420 nan 0.000 0.215 254 P C 0.645 177.973 177.300 0.046 0.000 1.153 254 P CA 2.274 65.398 63.100 0.039 0.000 0.853 254 P CB 0.136 31.855 31.700 0.032 0.000 0.788 255 L N -4.396 116.837 121.223 0.017 0.000 2.131 255 L HA -0.240 nan 4.340 nan 0.000 0.210 255 L C 0.991 177.859 176.870 -0.004 0.000 1.092 255 L CA 3.230 58.069 54.840 -0.002 0.000 0.759 255 L CB -0.644 41.408 42.059 -0.011 0.000 0.903 255 L HN -0.333 7.899 8.230 0.011 0.006 0.435 256 T N -5.041 109.518 114.554 0.008 0.000 2.951 256 T HA -0.257 nan 4.350 nan 0.000 0.268 256 T C 2.217 176.935 174.700 0.029 0.000 1.073 256 T CA 3.126 65.231 62.100 0.009 0.000 1.134 256 T CB -0.599 68.276 68.868 0.012 0.000 0.884 256 T HN -0.706 7.440 8.240 0.011 0.101 0.479 257 K N 1.990 122.430 120.400 0.066 0.000 2.097 257 K HA -0.280 nan 4.320 nan 0.000 0.205 257 K C 2.350 179.050 176.600 0.166 0.000 1.050 257 K CA 3.256 59.641 56.287 0.163 0.000 0.938 257 K CB -0.267 32.362 32.500 0.214 0.000 0.718 257 K HN -0.027 8.139 8.250 0.054 0.116 0.442 258 G N -0.801 108.031 108.800 0.054 0.000 2.404 258 G HA2 -0.232 nan 3.960 nan 0.000 0.215 258 G HA3 -0.232 nan 3.960 nan 0.000 0.215 258 G C 1.140 175.979 174.900 -0.101 0.000 1.174 258 G CA 1.995 47.038 45.100 -0.095 0.000 0.780 258 G HN 0.030 8.272 8.290 0.057 0.082 0.537 259 I N 2.669 123.198 120.570 -0.068 0.000 2.179 259 I HA -0.530 nan 4.170 nan 0.000 0.242 259 I C 1.721 177.820 176.117 -0.031 0.000 1.088 259 I CA 3.930 65.187 61.300 -0.072 0.000 1.357 259 I CB 0.038 37.992 38.000 -0.076 0.000 1.051 259 I HN -0.171 8.009 8.210 -0.051 0.000 0.409 260 L N -1.738 119.441 121.223 -0.072 0.000 2.093 260 L HA -0.330 nan 4.340 nan 0.000 0.208 260 L C 2.358 179.079 176.870 -0.250 0.000 1.085 260 L CA 3.320 58.007 54.840 -0.256 0.000 0.755 260 L CB -0.624 41.298 42.059 -0.229 0.000 0.904 260 L HN 0.053 8.261 8.230 -0.037 0.000 0.435 261 G N -1.023 107.778 108.800 0.002 0.000 2.418 261 G HA2 -0.362 nan 3.960 nan 0.000 0.217 261 G HA3 -0.362 nan 3.960 nan 0.000 0.217 261 G C 0.856 175.806 174.900 0.084 0.000 1.158 261 G CA 2.078 47.231 45.100 0.089 0.000 0.771 261 G HN 0.152 8.276 8.290 0.019 0.178 0.545 262 F N 2.730 122.580 119.950 -0.167 0.000 2.102 262 F HA -0.302 nan 4.527 nan 0.000 0.298 262 F C 1.748 177.597 175.800 0.082 0.000 1.105 262 F CA 3.243 61.204 58.000 -0.064 0.000 1.239 262 F CB 0.314 39.231 39.000 -0.138 0.000 0.991 262 F HN 0.048 8.268 8.300 0.046 0.108 0.474 263 V N -0.517 119.638 119.914 0.400 0.000 2.343 263 V HA -0.509 nan 4.120 nan 0.000 0.247 263 V C 1.931 178.233 176.094 0.347 0.000 1.051 263 V CA 4.699 67.220 62.300 0.368 0.000 1.036 263 V CB -0.987 30.968 31.823 0.220 0.000 0.654 263 V HN 0.241 8.598 8.190 0.278 0.000 0.451 264 F N -2.426 117.668 119.950 0.240 0.000 2.171 264 F HA -0.303 nan 4.527 nan 0.000 0.300 264 F C 2.327 178.208 175.800 0.135 0.000 1.090 264 F CA 1.742 59.849 58.000 0.177 0.000 1.293 264 F CB -1.306 37.785 39.000 0.153 0.000 1.013 264 F HN 0.234 8.567 8.300 0.054 0.000 0.486 265 T N -1.356 113.371 114.554 0.289 0.000 2.995 265 T HA -0.246 nan 4.350 nan 0.000 0.269 265 T C 1.289 176.013 174.700 0.040 0.000 1.091 265 T CA 2.646 64.828 62.100 0.137 0.000 1.128 265 T CB -0.157 68.777 68.868 0.109 0.000 0.891 265 T HN -0.357 8.051 8.240 0.281 0.000 0.492 266 L N 0.392 121.636 121.223 0.034 0.000 2.127 266 L HA 0.019 nan 4.340 nan 0.000 0.203 266 L C 1.658 178.581 176.870 0.089 0.000 1.080 266 L CA 2.076 56.896 54.840 -0.034 0.000 0.768 266 L CB 0.869 42.880 42.059 -0.080 0.000 0.924 266 L HN -0.576 7.579 8.230 0.095 0.132 0.444 267 T N -5.548 109.170 114.554 0.274 0.000 2.894 267 T HA -0.134 nan 4.350 nan 0.000 0.258 267 T C 0.542 175.397 174.700 0.258 0.000 1.043 267 T CA 0.682 63.002 62.100 0.367 0.000 1.141 267 T CB 0.155 69.417 68.868 0.656 0.000 0.873 267 T HN -0.208 8.234 8.240 0.336 0.000 0.449 268 V N 5.372 125.419 119.914 0.222 0.000 2.644 268 V HA -0.020 nan 4.120 nan 0.000 0.305 268 V C -0.428 175.718 176.094 0.088 0.000 1.053 268 V CA -1.130 61.249 62.300 0.131 0.000 1.186 268 V CB 0.194 32.071 31.823 0.090 0.000 0.895 268 V HN -0.194 8.048 8.190 0.263 0.107 0.490 269 P HA 0.006 nan 4.420 nan 0.000 0.215 269 P C 0.099 177.414 177.300 0.025 0.000 1.157 269 P CA 1.264 64.391 63.100 0.045 0.000 0.856 269 P CB 0.833 32.558 31.700 0.041 0.000 0.786 270 S N 0.336 116.048 115.700 0.021 0.000 3.869 270 S HA 0.107 nan 4.470 nan 0.000 0.241 270 S C -0.208 174.398 174.600 0.010 0.000 1.363 270 S CA 0.073 58.279 58.200 0.010 0.000 0.894 270 S CB -1.084 62.119 63.200 0.005 0.000 1.519 270 S HN -0.348 7.976 8.310 0.024 0.000 0.470 271 E N 4.401 124.604 120.200 0.006 0.000 2.216 271 E HA -0.261 nan 4.350 nan 0.000 0.192 271 E C 0.057 176.655 176.600 -0.003 0.000 0.988 271 E CA 1.488 57.889 56.400 0.002 0.000 0.834 271 E CB 0.412 30.102 29.700 -0.018 0.000 0.772 271 E HN -0.359 8.002 8.360 0.002 0.000 0.479 272 R N -3.255 117.241 120.500 -0.006 0.000 3.993 272 R HA -0.360 nan 4.340 nan 0.000 0.314 272 R C 0.563 176.856 176.300 -0.013 0.000 0.247 272 R CA 1.769 57.865 56.100 -0.006 0.000 1.056 272 R CB -1.659 28.640 30.300 -0.001 0.000 0.989 272 R HN 0.376 8.621 8.270 -0.006 0.022 0.564 273 G N -0.795 107.999 108.800 -0.010 0.000 4.110 273 G HA2 0.214 nan 3.960 nan 0.000 0.292 273 G HA3 0.214 nan 3.960 nan 0.000 0.292 273 G C -1.333 173.559 174.900 -0.014 0.000 1.020 273 G CA -0.571 44.520 45.100 -0.015 0.000 0.808 273 G HN 0.294 8.582 8.290 -0.004 0.000 0.474 274 L N 1.856 123.074 121.223 -0.008 0.000 2.477 274 L HA -0.091 nan 4.340 nan 0.000 0.272 274 L C -0.438 176.420 176.870 -0.020 0.000 1.157 274 L CA 0.421 55.262 54.840 0.002 0.000 0.889 274 L CB 0.678 42.751 42.059 0.022 0.000 1.158 274 L HN -0.842 7.383 8.230 -0.007 0.000 0.473 275 Q N 4.654 124.446 119.800 -0.012 0.000 2.421 275 Q HA -0.118 nan 4.340 nan 0.000 0.255 275 Q C 0.432 176.408 176.000 -0.040 0.000 1.013 275 Q CA -0.243 55.539 55.803 -0.034 0.000 0.895 275 Q CB 0.727 29.457 28.738 -0.012 0.000 1.271 275 Q HN 0.092 8.365 8.270 0.004 0.000 0.460 276 R N 1.663 122.095 120.500 -0.112 0.000 2.756 276 R HA -0.115 nan 4.340 nan 0.000 0.264 276 R C 0.094 176.420 176.300 0.042 0.000 1.026 276 R CA 0.347 56.353 56.100 -0.156 0.000 1.121 276 R CB -0.123 29.930 30.300 -0.410 0.000 0.999 276 R HN 0.353 8.538 8.270 -0.141 0.000 0.449 277 R N 1.830 122.428 120.500 0.162 0.000 2.297 277 R HA 0.196 nan 4.340 nan 0.000 0.308 277 R C 0.639 176.980 176.300 0.068 0.000 1.029 277 R CA -2.122 54.036 56.100 0.096 0.000 0.929 277 R CB 0.503 30.777 30.300 -0.043 0.000 1.046 277 R HN -0.056 8.405 8.270 0.319 0.000 0.461 278 R N 5.337 125.910 120.500 0.121 0.000 2.105 278 R HA -0.323 nan 4.340 nan 0.000 0.239 278 R C 1.069 177.444 176.300 0.126 0.000 1.135 278 R CA 3.143 59.312 56.100 0.115 0.000 0.967 278 R CB -0.779 29.595 30.300 0.123 0.000 0.861 278 R HN 0.611 8.969 8.270 0.146 0.000 0.442 279 F N -4.663 115.319 119.950 0.052 0.000 2.171 279 F HA -0.142 nan 4.527 nan 0.000 0.300 279 F C 0.953 176.751 175.800 -0.002 0.000 1.090 279 F CA 2.071 60.086 58.000 0.024 0.000 1.293 279 F CB -1.157 37.856 39.000 0.022 0.000 1.013 279 F HN -0.345 8.192 8.300 0.412 0.011 0.486 280 V N 0.704 120.251 119.914 -0.610 0.000 2.407 280 V HA -0.429 nan 4.120 nan 0.000 0.245 280 V C 1.972 177.883 176.094 -0.305 0.000 1.041 280 V CA 3.429 65.361 62.300 -0.613 0.000 1.040 280 V CB -0.947 30.280 31.823 -0.993 0.000 0.671 280 V HN -0.752 6.942 8.190 -0.805 0.013 0.455 281 Q N -0.684 119.038 119.800 -0.129 0.000 2.061 281 Q HA -0.460 nan 4.340 nan 0.000 0.204 281 Q C 2.576 178.575 176.000 -0.002 0.000 0.984 281 Q CA 3.543 59.352 55.803 0.010 0.000 0.846 281 Q CB -0.304 28.488 28.738 0.089 0.000 0.902 281 Q HN 0.130 8.341 8.270 -0.098 0.000 0.421 282 N N -1.101 117.607 118.700 0.013 0.000 2.244 282 N HA -0.261 nan 4.740 nan 0.000 0.183 282 N C 1.629 177.145 175.510 0.011 0.000 1.016 282 N CA 2.674 55.740 53.050 0.026 0.000 0.866 282 N CB -0.509 38.011 38.487 0.054 0.000 0.980 282 N HN 0.239 8.528 8.380 0.023 0.105 0.430 283 A N -1.195 121.623 122.820 -0.004 0.000 1.968 283 A HA -0.035 nan 4.320 nan 0.000 0.217 283 A C 1.151 178.711 177.584 -0.041 0.000 1.169 283 A CA 2.114 54.143 52.037 -0.013 0.000 0.638 283 A CB -0.125 18.873 19.000 -0.005 0.000 0.812 283 A HN -0.684 7.333 8.150 -0.016 0.123 0.446 284 L N -4.378 116.807 121.223 -0.064 0.000 2.463 284 L HA 0.057 nan 4.340 nan 0.000 0.219 284 L C 1.273 178.123 176.870 -0.034 0.000 1.088 284 L CA 0.726 55.527 54.840 -0.065 0.000 0.849 284 L CB 0.262 42.266 42.059 -0.092 0.000 1.012 284 L HN -0.483 7.705 8.230 -0.071 0.000 0.468 285 N N -0.904 117.787 118.700 -0.015 0.000 2.037 285 N HA -0.262 nan 4.740 nan 0.000 0.196 285 N C 1.286 176.791 175.510 -0.009 0.000 1.034 285 N CA 2.384 55.432 53.050 -0.004 0.000 0.861 285 N CB 0.292 38.783 38.487 0.007 0.000 1.039 285 N HN -0.010 8.361 8.380 -0.015 0.000 0.427 286 G N -2.015 106.779 108.800 -0.009 0.000 2.159 286 G HA2 -0.206 nan 3.960 nan 0.000 0.170 286 G HA3 -0.206 nan 3.960 nan 0.000 0.170 286 G C -0.637 174.262 174.900 -0.002 0.000 1.007 286 G CA 0.043 45.138 45.100 -0.008 0.000 0.672 286 G HN 0.466 8.752 8.290 -0.007 0.000 0.507 287 N N -1.521 117.179 118.700 0.000 0.000 2.967 287 N HA -0.343 nan 4.740 nan 0.000 0.218 287 N C 0.524 176.036 175.510 0.003 0.000 0.870 287 N CA 1.349 54.401 53.050 0.003 0.000 1.030 287 N CB -2.034 36.454 38.487 0.003 0.000 1.027 287 N HN 0.144 8.525 8.380 0.000 0.000 0.603 288 G N -2.907 105.895 108.800 0.002 0.000 2.179 288 G HA2 -0.449 nan 3.960 nan 0.000 0.220 288 G HA3 -0.449 nan 3.960 nan 0.000 0.220 288 G C -0.766 174.136 174.900 0.003 0.000 0.990 288 G CA -0.264 44.837 45.100 0.003 0.000 0.646 288 G HN -0.181 8.025 8.290 0.001 0.084 0.517 289 D N 3.067 123.470 120.400 0.004 0.000 2.358 289 D HA 0.300 nan 4.640 nan 0.000 0.258 289 D C -0.691 175.613 176.300 0.007 0.000 1.223 289 D CA -2.579 51.425 54.000 0.005 0.000 0.886 289 D CB 0.742 41.546 40.800 0.006 0.000 1.120 289 D HN -0.169 8.485 8.370 0.003 -0.282 0.482 290 P HA -0.155 nan 4.420 nan 0.000 0.220 290 P C 1.101 178.408 177.300 0.013 0.000 1.148 290 P CA 1.874 64.979 63.100 0.008 0.000 0.803 290 P CB 0.318 32.023 31.700 0.008 0.000 0.782 291 N N -0.900 117.808 118.700 0.014 0.000 2.142 291 N HA -0.299 nan 4.740 nan 0.000 0.186 291 N C 1.607 177.133 175.510 0.026 0.000 1.023 291 N CA 3.211 56.273 53.050 0.019 0.000 0.852 291 N CB -1.016 37.481 38.487 0.016 0.000 0.998 291 N HN -0.502 8.028 8.380 0.011 -0.144 0.424 292 N N 0.902 119.615 118.700 0.022 0.000 2.142 292 N HA -0.204 nan 4.740 nan 0.000 0.186 292 N C 1.849 177.372 175.510 0.022 0.000 1.023 292 N CA 2.935 56.000 53.050 0.025 0.000 0.852 292 N CB 0.028 38.524 38.487 0.015 0.000 0.998 292 N HN -0.394 7.995 8.380 0.016 0.000 0.424 293 M N -0.980 118.627 119.600 0.012 0.000 2.159 293 M HA -0.245 nan 4.480 nan 0.000 0.263 293 M C 2.153 178.460 176.300 0.013 0.000 1.063 293 M CA 1.912 57.214 55.300 0.005 0.000 1.110 293 M CB -1.328 31.272 32.600 0.000 0.000 1.374 293 M HN -0.255 7.974 8.290 0.011 0.067 0.411 294 D N 0.209 120.624 120.400 0.024 0.000 2.117 294 D HA -0.317 nan 4.640 nan 0.000 0.197 294 D C 2.130 178.463 176.300 0.054 0.000 0.987 294 D CA 3.865 57.886 54.000 0.035 0.000 0.829 294 D CB 0.003 40.824 40.800 0.035 0.000 0.961 294 D HN 0.132 8.318 8.370 0.023 0.198 0.460 295 K N -1.631 118.812 120.400 0.072 0.000 2.097 295 K HA -0.209 nan 4.320 nan 0.000 0.205 295 K C 2.348 178.970 176.600 0.037 0.000 1.050 295 K CA 2.160 58.527 56.287 0.135 0.000 0.938 295 K CB -0.600 32.009 32.500 0.183 0.000 0.718 295 K HN -0.632 7.576 8.250 0.060 0.077 0.442 296 A N -0.453 122.361 122.820 -0.009 0.000 1.969 296 A HA -0.139 nan 4.320 nan 0.000 0.218 296 A C 2.509 180.061 177.584 -0.055 0.000 1.169 296 A CA 3.069 55.061 52.037 -0.074 0.000 0.635 296 A CB -0.673 18.297 19.000 -0.049 0.000 0.810 296 A HN -0.207 7.869 8.150 0.014 0.082 0.445 297 V N -0.936 118.978 119.914 0.001 0.000 2.453 297 V HA -0.456 nan 4.120 nan 0.000 0.247 297 V C 2.228 178.363 176.094 0.069 0.000 1.048 297 V CA 4.371 66.709 62.300 0.063 0.000 1.049 297 V CB -0.939 30.916 31.823 0.055 0.000 0.672 297 V HN -0.059 8.038 8.190 0.006 0.096 0.457 298 K N -0.270 120.150 120.400 0.033 0.000 2.057 298 K HA -0.310 nan 4.320 nan 0.000 0.206 298 K C 2.323 178.889 176.600 -0.056 0.000 1.050 298 K CA 3.331 59.645 56.287 0.045 0.000 0.935 298 K CB -0.310 32.277 32.500 0.144 0.000 0.715 298 K HN -0.406 7.788 8.250 0.039 0.079 0.439 299 L N -0.087 120.944 121.223 -0.322 0.000 2.017 299 L HA -0.354 nan 4.340 nan 0.000 0.208 299 L C 1.167 177.909 176.870 -0.213 0.000 1.073 299 L CA 2.887 57.370 54.840 -0.596 0.000 0.745 299 L CB -0.598 40.838 42.059 -1.038 0.000 0.894 299 L HN -0.214 7.819 8.230 -0.330 0.000 0.432 300 Y N -0.558 119.617 120.300 -0.209 0.000 2.207 300 Y HA -0.526 nan 4.550 nan 0.000 0.287 300 Y C 1.608 177.460 175.900 -0.079 0.000 1.156 300 Y CA 3.407 61.436 58.100 -0.120 0.000 1.182 300 Y CB -0.303 38.107 38.460 -0.084 0.000 0.979 300 Y HN -0.220 8.062 8.280 0.004 0.000 0.521 301 R N -1.693 118.689 120.500 -0.197 0.000 2.091 301 R HA -0.412 nan 4.340 nan 0.000 0.238 301 R C 1.731 177.894 176.300 -0.227 0.000 1.136 301 R CA 3.755 59.706 56.100 -0.248 0.000 0.959 301 R CB -0.225 30.029 30.300 -0.077 0.000 0.856 301 R HN -0.215 7.953 8.270 -0.019 0.090 0.437 302 K N -2.423 117.888 120.400 -0.148 0.000 2.062 302 K HA -0.215 nan 4.320 nan 0.000 0.205 302 K C 2.760 179.281 176.600 -0.131 0.000 1.051 302 K CA 2.760 58.985 56.287 -0.103 0.000 0.941 302 K CB -0.262 32.219 32.500 -0.032 0.000 0.719 302 K HN -0.786 7.300 8.250 -0.122 0.091 0.440 303 L N -0.637 120.490 121.223 -0.159 0.000 2.191 303 L HA -0.301 nan 4.340 nan 0.000 0.212 303 L C 2.314 179.087 176.870 -0.162 0.000 1.103 303 L CA 2.694 57.455 54.840 -0.132 0.000 0.769 303 L CB -0.596 41.413 42.059 -0.083 0.000 0.908 303 L HN 0.458 8.587 8.230 -0.169 0.000 0.438 304 K N -0.273 119.949 120.400 -0.297 0.000 2.280 304 K HA -0.196 nan 4.320 nan 0.000 0.202 304 K C 1.108 177.613 176.600 -0.158 0.000 1.047 304 K CA 2.199 58.306 56.287 -0.299 0.000 0.942 304 K CB -0.338 31.871 32.500 -0.485 0.000 0.739 304 K HN -0.327 7.655 8.250 -0.385 0.037 0.457 305 R N -4.065 116.357 120.500 -0.129 0.000 2.290 305 R HA 0.006 nan 4.340 nan 0.000 0.197 305 R C -0.067 176.202 176.300 -0.051 0.000 0.913 305 R CA 0.016 56.070 56.100 -0.078 0.000 1.040 305 R CB 0.883 31.143 30.300 -0.067 0.000 0.992 305 R HN -0.621 7.401 8.270 -0.148 0.159 0.500 306 E N -0.450 119.718 120.200 -0.054 0.000 2.349 306 E HA 0.027 nan 4.350 nan 0.000 0.265 306 E C -0.115 176.478 176.600 -0.012 0.000 1.064 306 E CA -0.002 56.380 56.400 -0.029 0.000 0.886 306 E CB 0.770 30.445 29.700 -0.041 0.000 1.036 306 E HN -0.480 7.658 8.360 -0.075 0.176 0.413 307 I N -6.850 113.727 120.570 0.011 0.000 4.557 307 I HA 0.322 nan 4.170 nan 0.000 0.333 307 I C -0.782 175.371 176.117 0.059 0.000 1.332 307 I CA -0.495 60.821 61.300 0.028 0.000 1.240 307 I CB 1.663 39.678 38.000 0.025 0.000 1.312 307 I HN -0.163 8.057 8.210 0.017 0.000 0.457 308 T N -2.637 111.960 114.554 0.070 0.000 2.940 308 T HA 0.296 nan 4.350 nan 0.000 0.288 308 T C 0.448 175.235 174.700 0.145 0.000 1.033 308 T CA -1.446 60.730 62.100 0.127 0.000 1.033 308 T CB 2.857 71.810 68.868 0.142 0.000 1.079 308 T HN -0.784 7.485 8.240 0.048 0.000 0.496 309 F N 2.604 122.605 119.950 0.086 0.000 2.102 309 F HA -0.382 nan 4.527 nan 0.000 0.298 309 F C 0.994 176.826 175.800 0.053 0.000 1.105 309 F CA 3.410 61.461 58.000 0.085 0.000 1.239 309 F CB 0.065 39.128 39.000 0.105 0.000 0.991 309 F HN 0.521 9.038 8.300 0.362 0.000 0.474 310 H N -1.387 117.711 119.070 0.048 0.000 2.326 310 H HA -0.184 nan 4.556 nan 0.000 0.301 310 H C 2.534 177.789 175.328 -0.120 0.000 1.081 310 H CA 4.596 60.605 56.048 -0.064 0.000 1.334 310 H CB -0.266 29.552 29.762 0.093 0.000 1.385 310 H HN 0.170 8.702 8.280 0.421 0.000 0.504 311 G N -1.897 106.853 108.800 -0.084 0.000 2.418 311 G HA2 -0.390 nan 3.960 nan 0.000 0.217 311 G HA3 -0.390 nan 3.960 nan 0.000 0.217 311 G C 0.500 175.285 174.900 -0.192 0.000 1.158 311 G CA 1.665 46.699 45.100 -0.109 0.000 0.771 311 G HN -0.277 8.070 8.290 0.096 0.000 0.545 312 A N 1.751 124.459 122.820 -0.186 0.000 1.858 312 A HA -0.269 nan 4.320 nan 0.000 0.216 312 A C 1.713 179.126 177.584 -0.286 0.000 1.190 312 A CA 3.041 54.962 52.037 -0.193 0.000 0.617 312 A CB -0.741 18.169 19.000 -0.151 0.000 0.827 312 A HN -0.174 7.892 8.150 -0.141 0.000 0.443 313 K N -1.924 118.192 120.400 -0.474 0.000 2.097 313 K HA -0.357 nan 4.320 nan 0.000 0.206 313 K C 2.106 178.491 176.600 -0.358 0.000 1.049 313 K CA 3.206 59.189 56.287 -0.507 0.000 0.933 313 K CB 0.047 32.070 32.500 -0.795 0.000 0.717 313 K HN -0.039 7.867 8.250 -0.575 0.000 0.442 314 E N -1.096 118.861 120.200 -0.405 0.000 2.047 314 E HA -0.247 nan 4.350 nan 0.000 0.191 314 E C 2.399 178.918 176.600 -0.135 0.000 0.987 314 E CA 2.711 58.939 56.400 -0.287 0.000 0.799 314 E CB -0.130 29.351 29.700 -0.365 0.000 0.752 314 E HN -0.338 7.621 8.360 -0.519 0.090 0.449 315 I N -5.285 115.225 120.570 -0.100 0.000 2.394 315 I HA -0.217 nan 4.170 nan 0.000 0.251 315 I C 2.095 178.268 176.117 0.092 0.000 1.136 315 I CA 2.912 64.216 61.300 0.007 0.000 1.425 315 I CB -0.272 37.742 38.000 0.024 0.000 1.079 315 I HN -0.435 7.691 8.210 -0.140 0.000 0.425 316 S N 1.829 117.529 115.700 0.000 0.000 2.419 316 S HA -0.250 nan 4.470 nan 0.000 0.233 316 S C 2.412 177.064 174.600 0.085 0.000 1.016 316 S CA 3.795 62.014 58.200 0.032 0.000 0.974 316 S CB -0.597 62.547 63.200 -0.095 0.000 0.786 316 S HN -0.427 7.819 8.310 -0.088 0.012 0.492 317 L N -0.236 120.991 121.223 0.006 0.000 2.456 317 L HA -0.151 nan 4.340 nan 0.000 0.224 317 L C 0.999 177.866 176.870 -0.005 0.000 1.148 317 L CA 2.038 56.874 54.840 -0.007 0.000 0.825 317 L CB -0.439 41.596 42.059 -0.041 0.000 0.937 317 L HN -0.549 7.522 8.230 -0.043 0.133 0.450 318 S N -1.861 113.839 115.700 0.001 0.000 2.605 318 S HA -0.077 nan 4.470 nan 0.000 0.217 318 S C -0.110 174.261 174.600 -0.381 0.000 0.958 318 S CA 0.995 59.093 58.200 -0.171 0.000 0.919 318 S CB 0.822 63.885 63.200 -0.228 0.000 0.780 318 S HN -0.494 7.695 8.310 0.086 0.173 0.507 319 Y N 0.862 121.138 120.300 -0.039 0.000 2.524 319 Y HA 0.047 nan 4.550 nan 0.000 0.344 319 Y C -0.445 175.435 175.900 -0.033 0.000 1.012 319 Y CA -1.144 56.935 58.100 -0.033 0.000 1.068 319 Y CB 2.838 41.276 38.460 -0.035 0.000 1.249 319 Y HN -0.540 7.652 8.280 0.154 0.181 0.468 320 S N 2.330 118.098 115.700 0.112 0.000 2.593 320 S HA -0.034 nan 4.470 nan 0.000 0.269 320 S C 0.466 175.098 174.600 0.052 0.000 1.334 320 S CA -0.699 57.534 58.200 0.055 0.000 1.015 320 S CB 1.954 65.175 63.200 0.036 0.000 0.912 320 S HN 0.064 8.456 8.310 0.136 0.000 0.541 321 A N 2.541 125.375 122.820 0.023 0.000 2.024 321 A HA -0.265 nan 4.320 nan 0.000 0.220 321 A C 2.018 179.601 177.584 -0.001 0.000 1.164 321 A CA 3.075 55.115 52.037 0.005 0.000 0.643 321 A CB -0.427 18.573 19.000 0.000 0.000 0.806 321 A HN 0.626 8.786 8.150 0.017 0.000 0.451 322 G N -2.877 105.929 108.800 0.009 0.000 2.403 322 G HA2 -0.203 nan 3.960 nan 0.000 0.216 322 G HA3 -0.203 nan 3.960 nan 0.000 0.216 322 G C 0.925 175.828 174.900 0.005 0.000 1.154 322 G CA 1.122 46.225 45.100 0.004 0.000 0.784 322 G HN 0.178 8.453 8.290 0.016 0.025 0.538 323 A N 1.955 124.794 122.820 0.032 0.000 1.968 323 A HA -0.091 nan 4.320 nan 0.000 0.217 323 A C 2.082 179.652 177.584 -0.024 0.000 1.169 323 A CA 2.425 54.482 52.037 0.033 0.000 0.638 323 A CB -0.606 18.473 19.000 0.131 0.000 0.812 323 A HN -0.626 7.472 8.150 0.051 0.083 0.446 324 L N -1.916 119.295 121.223 -0.019 0.000 2.056 324 L HA -0.402 nan 4.340 nan 0.000 0.207 324 L C 2.127 178.938 176.870 -0.099 0.000 1.078 324 L CA 3.086 57.884 54.840 -0.069 0.000 0.749 324 L CB -0.354 41.675 42.059 -0.050 0.000 0.901 324 L HN 0.176 8.401 8.230 0.016 0.015 0.433 325 A N -1.322 121.450 122.820 -0.080 0.000 1.902 325 A HA -0.337 nan 4.320 nan 0.000 0.217 325 A C 2.237 179.770 177.584 -0.085 0.000 1.181 325 A CA 3.305 55.284 52.037 -0.097 0.000 0.623 325 A CB -0.947 18.011 19.000 -0.069 0.000 0.818 325 A HN -0.169 7.949 8.150 -0.054 0.000 0.443 326 S N -1.564 114.101 115.700 -0.058 0.000 2.402 326 S HA -0.231 nan 4.470 nan 0.000 0.229 326 S C 1.608 176.175 174.600 -0.056 0.000 1.021 326 S CA 4.248 62.420 58.200 -0.045 0.000 0.974 326 S CB -0.261 62.921 63.200 -0.030 0.000 0.800 326 S HN -0.500 7.781 8.310 -0.047 0.000 0.484 327 C N 2.965 122.219 119.300 -0.077 0.000 2.440 327 C HA -0.243 nan 4.460 nan 0.000 0.278 327 C C 1.534 176.486 174.990 -0.063 0.000 1.295 327 C CA 3.413 62.383 59.018 -0.081 0.000 1.738 327 C CB -1.672 26.001 27.740 -0.111 0.000 1.987 327 C HN -0.151 7.933 8.230 -0.082 0.096 0.492 328 M N -1.109 118.426 119.600 -0.109 0.000 2.213 328 M HA -0.384 nan 4.480 nan 0.000 0.263 328 M C 2.220 178.573 176.300 0.088 0.000 1.062 328 M CA 4.025 59.236 55.300 -0.148 0.000 1.105 328 M CB -0.251 32.083 32.600 -0.444 0.000 1.385 328 M HN -0.046 8.071 8.290 -0.134 0.092 0.417 329 G N -0.475 108.344 108.800 0.032 0.000 2.402 329 G HA2 -0.314 nan 3.960 nan 0.000 0.216 329 G HA3 -0.314 nan 3.960 nan 0.000 0.216 329 G C 0.852 175.803 174.900 0.086 0.000 1.162 329 G CA 1.913 47.065 45.100 0.086 0.000 0.777 329 G HN -0.226 7.931 8.290 -0.033 0.113 0.539 330 L N 1.707 122.928 121.223 -0.003 0.000 2.013 330 L HA -0.497 nan 4.340 nan 0.000 0.212 330 L C 1.990 178.817 176.870 -0.072 0.000 1.073 330 L CA 3.075 57.861 54.840 -0.089 0.000 0.753 330 L CB -0.280 41.647 42.059 -0.220 0.000 0.890 330 L HN -0.176 7.963 8.230 -0.024 0.077 0.432 331 I N -2.130 118.449 120.570 0.015 0.000 2.202 331 I HA -0.520 nan 4.170 nan 0.000 0.242 331 I C 2.579 178.758 176.117 0.104 0.000 1.091 331 I CA 4.037 65.382 61.300 0.076 0.000 1.368 331 I CB -0.023 38.114 38.000 0.228 0.000 1.058 331 I HN -0.681 7.554 8.210 0.043 0.000 0.410 332 Y N 0.957 121.317 120.300 0.101 0.000 2.333 332 Y HA -0.441 nan 4.550 nan 0.000 0.290 332 Y C 1.463 177.333 175.900 -0.049 0.000 1.144 332 Y CA 3.812 61.907 58.100 -0.008 0.000 1.228 332 Y CB 0.070 38.598 38.460 0.114 0.000 0.985 332 Y HN 0.167 8.723 8.280 0.459 0.000 0.542 333 N N -1.749 116.970 118.700 0.032 0.000 2.398 333 N HA -0.032 nan 4.740 nan 0.000 0.188 333 N C -0.695 174.755 175.510 -0.100 0.000 1.122 333 N CA 0.738 53.761 53.050 -0.046 0.000 0.866 333 N CB -0.029 38.459 38.487 0.003 0.000 0.970 333 N HN -0.190 8.128 8.380 0.104 0.125 0.462 334 R N -5.387 115.044 120.500 -0.115 0.000 3.878 334 R HA -0.396 nan 4.340 nan 0.000 0.330 334 R C 0.653 176.893 176.300 -0.100 0.000 1.186 334 R CA 1.573 57.607 56.100 -0.111 0.000 0.885 334 R CB -2.505 27.727 30.300 -0.113 0.000 1.377 334 R HN -0.154 7.858 8.270 -0.103 0.196 0.523 335 M N -2.492 117.036 119.600 -0.121 0.000 2.334 335 M HA -0.108 nan 4.480 nan 0.000 0.266 335 M C 0.808 176.969 176.300 -0.231 0.000 1.082 335 M CA 2.221 57.435 55.300 -0.144 0.000 1.141 335 M CB 0.964 33.478 32.600 -0.143 0.000 1.380 335 M HN 0.166 8.347 8.290 -0.115 0.040 0.440 336 G N -4.375 104.225 108.800 -0.334 0.000 2.642 336 G HA2 0.371 nan 3.960 nan 0.000 0.293 336 G HA3 0.371 nan 3.960 nan 0.000 0.293 336 G C -2.591 172.231 174.900 -0.130 0.000 1.341 336 G CA -0.489 44.294 45.100 -0.528 0.000 0.916 336 G HN -0.838 7.294 8.290 -0.263 0.000 0.474 337 A N 0.102 123.021 122.820 0.165 0.000 2.515 337 A HA 0.467 nan 4.320 nan 0.000 0.298 337 A C -1.873 175.834 177.584 0.206 0.000 1.059 337 A CA -0.617 51.502 52.037 0.137 0.000 0.698 337 A CB 2.908 21.946 19.000 0.063 0.000 1.289 337 A HN 0.054 8.464 8.150 0.434 0.000 0.404 338 V N 0.061 120.046 119.914 0.118 0.000 3.188 338 V HA 0.287 nan 4.120 nan 0.000 0.305 338 V C -1.130 174.980 176.094 0.026 0.000 1.232 338 V CA -0.989 61.361 62.300 0.083 0.000 1.043 338 V CB 3.016 34.907 31.823 0.115 0.000 1.068 338 V HN 0.300 8.536 8.190 0.077 0.000 0.439 339 T N -0.189 114.370 114.554 0.009 0.000 2.898 339 T HA 0.234 nan 4.350 nan 0.000 0.301 339 T C 1.368 176.037 174.700 -0.052 0.000 1.049 339 T CA -0.988 61.103 62.100 -0.015 0.000 1.095 339 T CB 0.652 69.521 68.868 0.002 0.000 0.976 339 T HN 0.211 8.459 8.240 0.013 0.000 0.539 340 T N 3.823 118.311 114.554 -0.111 0.000 2.803 340 T HA -0.311 nan 4.350 nan 0.000 0.269 340 T C 1.887 176.385 174.700 -0.336 0.000 1.052 340 T CA 4.010 65.934 62.100 -0.293 0.000 1.136 340 T CB -0.105 68.578 68.868 -0.308 0.000 0.864 340 T HN 0.396 8.587 8.240 -0.082 0.000 0.467 341 E N 0.110 120.295 120.200 -0.025 0.000 2.072 341 E HA -0.195 nan 4.350 nan 0.000 0.191 341 E C 2.066 178.815 176.600 0.248 0.000 0.985 341 E CA 3.332 59.868 56.400 0.225 0.000 0.801 341 E CB -0.905 28.920 29.700 0.209 0.000 0.750 341 E HN -0.012 8.325 8.360 -0.008 0.019 0.452 342 V N 0.001 119.976 119.914 0.101 0.000 2.379 342 V HA -0.298 nan 4.120 nan 0.000 0.245 342 V C 1.744 177.870 176.094 0.053 0.000 1.044 342 V CA 4.044 66.376 62.300 0.054 0.000 1.036 342 V CB -1.135 30.699 31.823 0.019 0.000 0.664 342 V HN -0.756 7.468 8.190 0.058 0.000 0.453 343 A N 0.219 123.065 122.820 0.043 0.000 1.908 343 A HA -0.278 nan 4.320 nan 0.000 0.218 343 A C 1.758 179.438 177.584 0.160 0.000 1.181 343 A CA 3.388 55.481 52.037 0.093 0.000 0.627 343 A CB -0.844 18.198 19.000 0.070 0.000 0.818 343 A HN 0.299 8.450 8.150 0.000 0.000 0.445 344 F N -1.926 118.137 119.950 0.188 0.000 2.102 344 F HA -0.321 nan 4.527 nan 0.000 0.298 344 F C 2.335 178.240 175.800 0.175 0.000 1.105 344 F CA 1.575 59.719 58.000 0.240 0.000 1.239 344 F CB -0.836 38.356 39.000 0.320 0.000 0.991 344 F HN 0.025 8.286 8.300 0.067 0.079 0.474 345 G N -1.183 107.723 108.800 0.178 0.000 2.446 345 G HA2 -0.399 nan 3.960 nan 0.000 0.217 345 G HA3 -0.399 nan 3.960 nan 0.000 0.217 345 G C 0.888 175.620 174.900 -0.279 0.000 1.168 345 G CA 1.988 46.819 45.100 -0.447 0.000 0.771 345 G HN -0.250 8.133 8.290 0.277 0.073 0.551 346 L N 1.533 122.673 121.223 -0.138 0.000 2.012 346 L HA -0.323 nan 4.340 nan 0.000 0.210 346 L C 1.948 178.723 176.870 -0.158 0.000 1.073 346 L CA 2.991 57.743 54.840 -0.145 0.000 0.748 346 L CB -0.245 41.746 42.059 -0.113 0.000 0.891 346 L HN -0.136 8.051 8.230 -0.071 0.000 0.431 347 V N -0.235 119.613 119.914 -0.109 0.000 2.282 347 V HA -0.553 nan 4.120 nan 0.000 0.249 347 V C 1.981 178.020 176.094 -0.091 0.000 1.057 347 V CA 4.835 67.071 62.300 -0.107 0.000 1.032 347 V CB -1.204 30.654 31.823 0.059 0.000 0.645 347 V HN -0.097 8.075 8.190 -0.030 0.000 0.447 348 C N -1.667 117.556 119.300 -0.130 0.000 2.440 348 C HA -0.274 nan 4.460 nan 0.000 0.278 348 C C 2.010 176.759 174.990 -0.401 0.000 1.295 348 C CA 4.218 63.016 59.018 -0.366 0.000 1.738 348 C CB -2.534 24.807 27.740 -0.665 0.000 1.987 348 C HN -0.152 8.035 8.230 -0.072 0.000 0.492 349 A N -0.629 122.007 122.820 -0.306 0.000 1.898 349 A HA -0.276 nan 4.320 nan 0.000 0.216 349 A C 1.587 179.109 177.584 -0.104 0.000 1.181 349 A CA 3.492 55.409 52.037 -0.200 0.000 0.620 349 A CB -0.949 17.943 19.000 -0.179 0.000 0.819 349 A HN 0.093 8.064 8.150 -0.299 0.000 0.442 350 T N -1.188 113.302 114.554 -0.107 0.000 2.821 350 T HA -0.283 nan 4.350 nan 0.000 0.267 350 T C 1.749 176.428 174.700 -0.035 0.000 1.046 350 T CA 3.888 65.945 62.100 -0.073 0.000 1.139 350 T CB -0.550 68.255 68.868 -0.106 0.000 0.871 350 T HN -0.034 8.123 8.240 -0.139 0.000 0.454 351 C N 3.394 122.682 119.300 -0.020 0.000 2.429 351 C HA -0.218 nan 4.460 nan 0.000 0.277 351 C C 1.582 176.628 174.990 0.092 0.000 1.262 351 C CA 4.450 63.496 59.018 0.046 0.000 1.733 351 C CB -2.159 25.643 27.740 0.104 0.000 2.010 351 C HN 0.284 8.483 8.230 -0.052 0.000 0.483 352 E N -0.288 119.985 120.200 0.123 0.000 2.077 352 E HA -0.402 nan 4.350 nan 0.000 0.193 352 E C 2.420 179.068 176.600 0.081 0.000 0.989 352 E CA 3.493 59.992 56.400 0.165 0.000 0.800 352 E CB -0.490 29.339 29.700 0.215 0.000 0.746 352 E HN -0.190 8.210 8.360 0.066 0.000 0.452 353 Q N -1.568 118.257 119.800 0.041 0.000 2.061 353 Q HA -0.290 nan 4.340 nan 0.000 0.204 353 Q C 2.950 178.963 176.000 0.023 0.000 0.984 353 Q CA 2.974 58.791 55.803 0.024 0.000 0.846 353 Q CB -0.099 28.645 28.738 0.009 0.000 0.902 353 Q HN -0.202 8.083 8.270 0.025 0.000 0.421 354 I N -0.463 120.119 120.570 0.020 0.000 2.142 354 I HA -0.532 nan 4.170 nan 0.000 0.240 354 I C 1.761 177.892 176.117 0.024 0.000 1.078 354 I CA 3.535 64.845 61.300 0.016 0.000 1.343 354 I CB -0.323 37.684 38.000 0.010 0.000 1.046 354 I HN -0.292 7.930 8.210 0.018 0.000 0.405 355 A N -1.651 121.191 122.820 0.037 0.000 1.940 355 A HA -0.356 nan 4.320 nan 0.000 0.219 355 A C 2.455 180.058 177.584 0.031 0.000 1.176 355 A CA 3.098 55.157 52.037 0.037 0.000 0.631 355 A CB -0.945 18.087 19.000 0.053 0.000 0.814 355 A HN 0.210 8.389 8.150 0.047 0.000 0.446 356 D N -2.499 117.922 120.400 0.036 0.000 2.219 356 D HA -0.146 nan 4.640 nan 0.000 0.205 356 D C 1.578 177.890 176.300 0.019 0.000 0.970 356 D CA 2.324 56.341 54.000 0.029 0.000 0.851 356 D CB -0.119 40.702 40.800 0.034 0.000 0.943 356 D HN 0.268 8.545 8.370 0.044 0.119 0.488 357 S N -1.344 114.366 115.700 0.017 0.000 2.470 357 S HA -0.021 nan 4.470 nan 0.000 0.225 357 S C 0.038 174.644 174.600 0.010 0.000 1.006 357 S CA 1.333 59.540 58.200 0.012 0.000 0.934 357 S CB 0.607 63.812 63.200 0.009 0.000 0.778 357 S HN -0.521 7.647 8.310 0.020 0.154 0.517 358 Q N 0.000 119.807 119.800 0.012 0.000 2.315 358 Q HA 0.000 nan 4.340 nan 0.000 0.214 358 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 358 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 358 Q HN 0.000 8.128 8.270 0.015 0.151 0.481