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 1jfz_1_B DATA FIRST_RESID 200 DATA SEQUENCE GMKMLEQLEK KLGYTFKDKS LLEKALTHVS YSKKEHYETL EFLGDALVNF DATA SEQUENCE FIVDLLVQYS PNKREGFLSP LKAYLISEEF FNLLAQKLEL HKFIRIKRGK DATA SEQUENCE INETIIGDVF EALWAAVYID SGRDANFTRE LFYKLFKEDI LSAIKEGRH 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 200 G HA2 0.000 nan 3.960 nan 0.000 0.244 200 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 200 G C 0.000 174.901 174.900 0.002 0.000 0.946 200 G CA 0.000 45.100 45.100 0.000 0.000 0.502 201 M N -0.854 118.747 119.600 0.003 0.000 3.098 201 M HA 0.506 4.987 4.480 0.001 0.000 0.257 201 M C -1.548 174.759 176.300 0.012 0.000 0.904 201 M CA -0.715 54.589 55.300 0.006 0.000 0.791 201 M CB 0.880 33.484 32.600 0.008 0.000 1.609 201 M HN 0.013 nan 8.290 nan 0.000 0.571 202 K N 1.593 122.003 120.400 0.017 0.000 3.315 202 K HA -0.118 4.203 4.320 0.001 0.000 0.270 202 K C 0.273 176.893 176.600 0.032 0.000 1.139 202 K CA 1.271 57.578 56.287 0.033 0.000 0.806 202 K CB -1.824 30.704 32.500 0.047 0.000 1.300 202 K HN 0.921 nan 8.250 nan 0.000 0.475 203 M N -2.343 117.263 119.600 0.010 0.000 2.102 203 M HA -0.069 4.411 4.480 0.001 0.000 0.259 203 M C 1.699 177.994 176.300 -0.008 0.000 1.083 203 M CA 0.942 56.227 55.300 -0.024 0.000 1.141 203 M CB -0.425 32.161 32.600 -0.024 0.000 1.318 203 M HN 0.017 nan 8.290 nan 0.000 0.421 204 L N 0.965 122.204 121.223 0.026 0.000 2.103 204 L HA -0.073 4.268 4.340 0.001 0.000 0.215 204 L C 1.529 178.494 176.870 0.158 0.000 1.080 204 L CA 1.738 56.610 54.840 0.054 0.000 0.764 204 L CB -1.613 40.469 42.059 0.037 0.000 0.890 204 L HN 0.712 nan 8.230 nan 0.000 0.435 205 E N -2.207 118.113 120.200 0.200 0.000 2.408 205 E HA 0.241 4.591 4.350 0.001 0.000 0.266 205 E C -0.368 176.435 176.600 0.339 0.000 1.025 205 E CA -0.175 56.418 56.400 0.322 0.000 0.881 205 E CB 1.353 31.089 29.700 0.060 0.000 1.660 205 E HN 0.010 nan 8.360 nan 0.000 0.458 206 Q N -0.804 119.115 119.800 0.199 0.000 6.854 206 Q HA -0.060 4.280 4.340 0.001 0.000 0.323 206 Q C 1.115 177.101 176.000 -0.024 0.000 0.934 206 Q CA 0.670 56.559 55.803 0.143 0.000 0.575 206 Q CB -0.549 28.327 28.738 0.230 0.000 0.509 206 Q HN 0.380 nan 8.270 nan 0.000 0.814 207 L N 1.889 122.910 121.223 -0.337 0.000 2.141 207 L HA -0.002 4.339 4.340 0.001 0.000 0.209 207 L C 1.662 178.356 176.870 -0.293 0.000 1.094 207 L CA 2.300 56.740 54.840 -0.665 0.000 0.763 207 L CB -0.040 41.208 42.059 -1.353 0.000 0.908 207 L HN 0.223 nan 8.230 nan 0.000 0.437 208 E N -0.020 120.080 120.200 -0.167 0.000 2.077 208 E HA -0.277 4.074 4.350 0.001 0.000 0.193 208 E C 1.961 178.550 176.600 -0.019 0.000 0.989 208 E CA 1.414 57.797 56.400 -0.028 0.000 0.800 208 E CB -0.298 29.408 29.700 0.010 0.000 0.746 208 E HN 0.541 nan 8.360 nan 0.000 0.452 209 K N 1.731 122.114 120.400 -0.028 0.000 2.288 209 K HA -0.128 4.193 4.320 0.001 0.000 0.201 209 K C 1.692 178.285 176.600 -0.012 0.000 1.048 209 K CA 0.989 57.271 56.287 -0.009 0.000 0.956 209 K CB 0.148 32.648 32.500 0.001 0.000 0.746 209 K HN -0.068 nan 8.250 nan 0.000 0.461 210 K N 0.782 121.163 120.400 -0.031 0.000 2.007 210 K HA -0.003 4.317 4.320 0.001 0.000 0.206 210 K C 2.076 178.659 176.600 -0.028 0.000 1.047 210 K CA 1.343 57.613 56.287 -0.028 0.000 0.937 210 K CB -0.089 32.388 32.500 -0.039 0.000 0.718 210 K HN 0.096 nan 8.250 nan 0.000 0.438 211 L N -0.213 120.987 121.223 -0.038 0.000 2.191 211 L HA -0.059 4.282 4.340 0.001 0.000 0.212 211 L C 1.235 178.118 176.870 0.021 0.000 1.103 211 L CA 0.951 55.779 54.840 -0.021 0.000 0.769 211 L CB -0.614 41.394 42.059 -0.084 0.000 0.908 211 L HN 0.583 nan 8.230 nan 0.000 0.438 212 G N -0.751 108.066 108.800 0.028 0.000 2.176 212 G HA2 -0.342 3.618 3.960 0.001 0.000 0.252 212 G HA3 -0.342 3.618 3.960 0.001 0.000 0.252 212 G C -0.244 174.733 174.900 0.129 0.000 1.024 212 G CA 0.203 45.332 45.100 0.049 0.000 0.755 212 G HN 0.366 nan 8.290 nan 0.000 0.507 213 Y N 0.497 120.777 120.300 -0.032 0.000 2.396 213 Y HA 0.597 5.148 4.550 0.002 0.000 0.332 213 Y C -0.147 175.755 175.900 0.004 0.000 1.034 213 Y CA -0.571 57.508 58.100 -0.034 0.000 1.057 213 Y CB 1.650 40.025 38.460 -0.142 0.000 1.220 213 Y HN 0.115 nan 8.280 nan 0.000 0.440 214 T N 7.246 121.415 114.554 -0.642 0.000 2.767 214 T HA 0.374 4.724 4.350 0.001 0.000 0.288 214 T C -0.584 173.631 174.700 -0.808 0.000 0.963 214 T CA -0.189 61.638 62.100 -0.454 0.000 1.019 214 T CB -0.046 68.680 68.868 -0.238 0.000 0.923 214 T HN 0.352 nan 8.240 nan 0.000 0.468 215 F N 2.958 122.630 119.950 -0.464 0.000 2.506 215 F HA 0.212 4.740 4.527 0.001 0.000 0.351 215 F C 1.913 177.614 175.800 -0.166 0.000 1.136 215 F CA -0.433 57.428 58.000 -0.233 0.000 1.298 215 F CB 0.792 39.761 39.000 -0.052 0.000 1.145 215 F HN 0.434 nan 8.300 nan 0.000 0.593 216 K N 0.452 120.877 120.400 0.042 0.000 2.137 216 K HA -0.039 4.282 4.320 0.001 0.000 0.202 216 K C 0.019 176.664 176.600 0.074 0.000 1.052 216 K CA 0.807 57.113 56.287 0.030 0.000 0.961 216 K CB -0.171 32.340 32.500 0.019 0.000 0.741 216 K HN 0.481 nan 8.250 nan 0.000 0.452 217 D N 0.799 121.283 120.400 0.139 0.000 2.440 217 D HA 0.177 4.818 4.640 0.001 0.000 0.239 217 D C 0.422 176.800 176.300 0.130 0.000 1.084 217 D CA -0.289 53.778 54.000 0.112 0.000 0.843 217 D CB 1.413 42.269 40.800 0.093 0.000 1.097 217 D HN -0.345 nan 8.370 nan 0.000 0.531 218 K N 0.961 121.393 120.400 0.053 0.000 2.097 218 K HA -0.067 4.254 4.320 0.001 0.000 0.206 218 K C 1.692 178.251 176.600 -0.070 0.000 1.049 218 K CA 1.204 57.472 56.287 -0.031 0.000 0.933 218 K CB -0.210 32.272 32.500 -0.031 0.000 0.717 218 K HN 0.444 nan 8.250 nan 0.000 0.442 219 S N 0.245 115.936 115.700 -0.015 0.000 2.603 219 S HA -0.003 4.467 4.470 0.001 0.000 0.229 219 S C 1.761 176.356 174.600 -0.008 0.000 0.972 219 S CA 0.427 58.619 58.200 -0.012 0.000 0.935 219 S CB -0.175 63.032 63.200 0.012 0.000 0.769 219 S HN 0.148 nan 8.310 nan 0.000 0.536 220 L N 0.294 121.524 121.223 0.011 0.000 2.162 220 L HA 0.208 4.548 4.340 0.001 0.000 0.205 220 L C 2.353 179.202 176.870 -0.035 0.000 1.086 220 L CA 0.792 55.666 54.840 0.056 0.000 0.778 220 L CB -0.190 41.982 42.059 0.187 0.000 0.928 220 L HN 0.361 nan 8.230 nan 0.000 0.446 221 L N -0.452 120.601 121.223 -0.283 0.000 2.072 221 L HA -0.170 4.171 4.340 0.001 0.000 0.205 221 L C 2.486 179.173 176.870 -0.304 0.000 1.079 221 L CA 1.174 55.650 54.840 -0.606 0.000 0.752 221 L CB -0.146 41.102 42.059 -1.351 0.000 0.906 221 L HN 0.317 nan 8.230 nan 0.000 0.436 222 E N 0.027 120.106 120.200 -0.202 0.000 2.049 222 E HA -0.338 4.013 4.350 0.001 0.000 0.198 222 E C 2.046 178.625 176.600 -0.036 0.000 1.007 222 E CA 1.416 57.757 56.400 -0.100 0.000 0.809 222 E CB -0.206 29.465 29.700 -0.049 0.000 0.749 222 E HN 0.393 nan 8.360 nan 0.000 0.450 223 K N 0.676 121.072 120.400 -0.006 0.000 2.074 223 K HA -0.207 4.114 4.320 0.001 0.000 0.209 223 K C 2.206 178.868 176.600 0.103 0.000 1.048 223 K CA 1.319 57.636 56.287 0.049 0.000 0.926 223 K CB -0.152 32.370 32.500 0.037 0.000 0.713 223 K HN 0.104 nan 8.250 nan 0.000 0.444 224 A N 0.881 123.733 122.820 0.054 0.000 1.902 224 A HA -0.108 4.212 4.320 0.001 0.000 0.217 224 A C 1.823 179.429 177.584 0.037 0.000 1.181 224 A CA 1.256 53.337 52.037 0.072 0.000 0.623 224 A CB -0.388 18.598 19.000 -0.023 0.000 0.818 224 A HN 0.318 nan 8.150 nan 0.000 0.443 225 L N 0.183 121.397 121.223 -0.016 0.000 2.627 225 L HA 0.121 4.462 4.340 0.001 0.000 0.232 225 L C -0.166 176.738 176.870 0.057 0.000 1.150 225 L CA -0.059 54.761 54.840 -0.033 0.000 0.917 225 L CB -0.243 41.781 42.059 -0.059 0.000 1.104 225 L HN 0.056 nan 8.230 nan 0.000 0.445 226 T N -0.540 114.139 114.554 0.209 0.000 2.770 226 T HA 0.254 4.604 4.350 0.001 0.000 0.283 226 T C -0.581 174.411 174.700 0.486 0.000 0.988 226 T CA -0.354 61.887 62.100 0.234 0.000 0.957 226 T CB 1.119 70.084 68.868 0.161 0.000 0.930 226 T HN 0.087 nan 8.240 nan 0.000 0.443 227 H N 3.291 122.562 119.070 0.335 0.000 2.467 227 H HA 0.253 4.809 4.556 0.001 0.000 0.331 227 H C 1.283 176.670 175.328 0.098 0.000 1.120 227 H CA -0.608 55.595 56.048 0.259 0.000 1.270 227 H CB 1.357 31.309 29.762 0.318 0.000 1.466 227 H HN 0.390 nan 8.280 nan 0.000 0.504 228 V N 3.329 122.904 119.914 -0.564 0.000 2.280 228 V HA -0.391 3.729 4.120 0.001 0.000 0.258 228 V C 2.466 178.491 176.094 -0.116 0.000 1.081 228 V CA 2.509 64.454 62.300 -0.591 0.000 1.070 228 V CB -1.575 29.741 31.823 -0.846 0.000 0.666 228 V HN 0.812 nan 8.190 nan 0.000 0.450 229 S N -1.212 114.566 115.700 0.130 0.000 2.469 229 S HA -0.223 4.248 4.470 0.001 0.000 0.238 229 S C 1.803 176.509 174.600 0.178 0.000 0.998 229 S CA 1.869 60.178 58.200 0.182 0.000 0.957 229 S CB -0.617 62.743 63.200 0.267 0.000 0.764 229 S HN 0.737 nan 8.310 nan 0.000 0.514 230 Y N 1.445 121.803 120.300 0.097 0.000 2.500 230 Y HA 0.430 4.980 4.550 0.001 0.000 0.284 230 Y C 0.798 176.733 175.900 0.058 0.000 1.118 230 Y CA 0.480 58.628 58.100 0.080 0.000 1.241 230 Y CB 0.520 39.047 38.460 0.112 0.000 1.171 230 Y HN 0.344 nan 8.280 nan 0.000 0.540 231 S N 0.118 115.976 115.700 0.262 0.000 2.720 231 S HA 0.298 4.768 4.470 0.001 0.000 0.278 231 S C -0.189 174.495 174.600 0.140 0.000 1.172 231 S CA -0.725 57.582 58.200 0.178 0.000 1.019 231 S CB 1.082 64.440 63.200 0.263 0.000 1.049 231 S HN 0.320 nan 8.310 nan 0.000 0.483 232 K N 2.853 123.299 120.400 0.077 0.000 2.296 232 K HA 0.095 4.415 4.320 0.001 0.000 0.200 232 K C 1.690 178.383 176.600 0.155 0.000 1.048 232 K CA 0.597 56.931 56.287 0.077 0.000 0.966 232 K CB 0.134 32.642 32.500 0.013 0.000 0.754 232 K HN 0.520 nan 8.250 nan 0.000 0.466 233 K N 0.870 121.338 120.400 0.113 0.000 1.991 233 K HA -0.035 4.286 4.320 0.001 0.000 0.207 233 K C 0.261 176.897 176.600 0.061 0.000 1.045 233 K CA 1.018 57.349 56.287 0.075 0.000 0.937 233 K CB 0.193 32.725 32.500 0.053 0.000 0.720 233 K HN 0.087 nan 8.250 nan 0.000 0.438 234 E N 1.631 121.880 120.200 0.083 0.000 2.373 234 E HA 0.131 4.482 4.350 0.001 0.000 0.251 234 E C -0.789 175.857 176.600 0.075 0.000 0.923 234 E CA -0.301 56.107 56.400 0.014 0.000 0.798 234 E CB 1.273 30.986 29.700 0.022 0.000 1.303 234 E HN 0.359 nan 8.360 nan 0.000 0.412 235 H N 0.155 119.219 119.070 -0.010 0.000 2.676 235 H HA 0.198 4.755 4.556 0.001 0.000 0.352 235 H C 0.513 175.818 175.328 -0.038 0.000 1.193 235 H CA -0.909 55.117 56.048 -0.037 0.000 1.243 235 H CB 0.494 30.146 29.762 -0.184 0.000 1.751 235 H HN 0.530 nan 8.280 nan 0.000 0.567 236 Y N -0.741 119.620 120.300 0.102 0.000 2.619 236 Y HA 0.014 4.564 4.550 0.001 0.000 0.308 236 Y C 1.882 177.811 175.900 0.048 0.000 1.192 236 Y CA 0.371 58.504 58.100 0.054 0.000 1.319 236 Y CB -0.504 38.011 38.460 0.092 0.000 1.030 236 Y HN 0.780 nan 8.280 nan 0.000 0.517 237 E N 1.295 121.355 120.200 -0.232 0.000 2.038 237 E HA -0.199 4.152 4.350 0.001 0.000 0.195 237 E C 1.666 178.287 176.600 0.036 0.000 1.000 237 E CA 2.398 58.738 56.400 -0.101 0.000 0.803 237 E CB -0.360 29.285 29.700 -0.092 0.000 0.750 237 E HN 0.445 nan 8.360 nan 0.000 0.448 238 T N 0.671 115.203 114.554 -0.037 0.000 2.857 238 T HA -0.024 4.327 4.350 0.001 0.000 0.266 238 T C 1.801 176.581 174.700 0.133 0.000 1.048 238 T CA 1.043 63.160 62.100 0.028 0.000 1.139 238 T CB -0.146 68.692 68.868 -0.050 0.000 0.874 238 T HN 0.114 nan 8.240 nan 0.000 0.455 239 L N 1.039 122.340 121.223 0.130 0.000 2.017 239 L HA -0.132 4.209 4.340 0.001 0.000 0.208 239 L C 2.789 179.775 176.870 0.193 0.000 1.073 239 L CA 1.777 56.713 54.840 0.161 0.000 0.745 239 L CB -0.587 41.561 42.059 0.149 0.000 0.894 239 L HN 0.404 nan 8.230 nan 0.000 0.432 240 E N 0.129 120.477 120.200 0.247 0.000 2.118 240 E HA -0.315 4.036 4.350 0.001 0.000 0.195 240 E C 2.106 178.826 176.600 0.200 0.000 0.992 240 E CA 1.589 58.134 56.400 0.242 0.000 0.804 240 E CB -0.641 29.284 29.700 0.376 0.000 0.741 240 E HN 0.367 nan 8.360 nan 0.000 0.458 241 F N 0.786 120.794 119.950 0.096 0.000 2.069 241 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 241 F C 2.078 177.903 175.800 0.043 0.000 1.113 241 F CA 1.717 59.755 58.000 0.063 0.000 1.214 241 F CB -0.438 38.589 39.000 0.044 0.000 0.978 241 F HN 0.197 nan 8.300 nan 0.000 0.474 242 L N 0.782 122.178 121.223 0.289 0.000 1.989 242 L HA -0.047 4.293 4.340 0.001 0.000 0.211 242 L C 2.555 179.428 176.870 0.005 0.000 1.071 242 L CA 2.344 57.277 54.840 0.154 0.000 0.749 242 L CB -1.736 40.431 42.059 0.181 0.000 0.890 242 L HN 0.234 nan 8.230 nan 0.000 0.431 243 G N -0.928 107.887 108.800 0.025 0.000 2.475 243 G HA2 -0.372 3.589 3.960 0.001 0.000 0.220 243 G HA3 -0.372 3.589 3.960 0.001 0.000 0.220 243 G C 1.408 176.247 174.900 -0.102 0.000 1.125 243 G CA 0.957 46.029 45.100 -0.047 0.000 0.755 243 G HN 0.548 nan 8.290 nan 0.000 0.565 244 D N 1.370 121.730 120.400 -0.067 0.000 2.087 244 D HA -0.115 4.526 4.640 0.001 0.000 0.192 244 D C 2.755 178.980 176.300 -0.125 0.000 0.993 244 D CA 1.649 55.610 54.000 -0.066 0.000 0.828 244 D CB -0.532 40.184 40.800 -0.141 0.000 0.968 244 D HN 0.248 nan 8.370 nan 0.000 0.448 245 A N 1.259 123.971 122.820 -0.180 0.000 1.933 245 A HA -0.089 4.232 4.320 0.001 0.000 0.218 245 A C 2.559 180.011 177.584 -0.219 0.000 1.175 245 A CA 0.976 52.909 52.037 -0.174 0.000 0.628 245 A CB -0.794 18.110 19.000 -0.160 0.000 0.814 245 A HN 0.420 nan 8.150 nan 0.000 0.444 246 L N -0.120 120.907 121.223 -0.326 0.000 1.943 246 L HA -0.169 4.172 4.340 0.001 0.000 0.215 246 L C 2.488 178.762 176.870 -0.994 0.000 1.074 246 L CA 2.216 56.690 54.840 -0.610 0.000 0.759 246 L CB -0.608 41.105 42.059 -0.576 0.000 0.888 246 L HN 0.270 nan 8.230 nan 0.000 0.433 247 V N 0.420 119.837 119.914 -0.827 0.000 2.594 247 V HA -0.276 3.845 4.120 0.001 0.000 0.253 247 V C 2.252 178.103 176.094 -0.405 0.000 1.069 247 V CA 1.831 63.623 62.300 -0.846 0.000 1.082 247 V CB -0.917 30.600 31.823 -0.511 0.000 0.680 247 V HN 0.581 nan 8.190 nan 0.000 0.469 248 N N 0.550 119.132 118.700 -0.195 0.000 2.061 248 N HA -0.266 4.475 4.740 0.001 0.000 0.193 248 N C 1.706 177.209 175.510 -0.013 0.000 1.030 248 N CA 2.158 55.183 53.050 -0.041 0.000 0.856 248 N CB -0.366 38.105 38.487 -0.027 0.000 1.023 248 N HN 0.484 nan 8.380 nan 0.000 0.424 249 F N 0.075 119.904 119.950 -0.202 0.000 2.186 249 F HA 0.016 4.547 4.527 0.007 0.000 0.299 249 F C 1.546 177.370 175.800 0.039 0.000 1.090 249 F CA 0.940 58.882 58.000 -0.097 0.000 1.307 249 F CB -0.605 38.318 39.000 -0.128 0.000 1.019 249 F HN -0.047 nan 8.300 nan 0.000 0.489 250 F N 0.725 120.312 119.950 -0.605 0.000 2.095 250 F HA -0.181 4.346 4.527 0.000 0.000 0.298 250 F C 2.291 177.969 175.800 -0.203 0.000 1.104 250 F CA 0.982 58.589 58.000 -0.655 0.000 1.232 250 F CB -1.617 36.839 39.000 -0.907 0.000 0.987 250 F HN 0.019 nan 8.300 nan 0.000 0.475 251 I N -0.287 120.321 120.570 0.063 0.000 2.142 251 I HA -0.216 3.955 4.170 0.001 0.000 0.240 251 I C 2.501 178.681 176.117 0.106 0.000 1.078 251 I CA 0.930 62.321 61.300 0.151 0.000 1.343 251 I CB -1.160 36.949 38.000 0.181 0.000 1.046 251 I HN -0.127 nan 8.210 nan 0.000 0.405 252 V N 0.670 120.634 119.914 0.083 0.000 2.332 252 V HA -0.333 3.788 4.120 0.001 0.000 0.248 252 V C 2.261 178.416 176.094 0.101 0.000 1.055 252 V CA 2.226 64.582 62.300 0.093 0.000 1.038 252 V CB -0.755 31.134 31.823 0.110 0.000 0.651 252 V HN 0.442 nan 8.190 nan 0.000 0.450 253 D N -0.391 120.062 120.400 0.087 0.000 2.144 253 D HA -0.156 4.485 4.640 0.001 0.000 0.199 253 D C 1.893 178.250 176.300 0.095 0.000 0.984 253 D CA 1.102 55.160 54.000 0.096 0.000 0.834 253 D CB -0.090 40.721 40.800 0.018 0.000 0.955 253 D HN 0.237 nan 8.370 nan 0.000 0.465 254 L N 0.474 121.750 121.223 0.088 0.000 2.027 254 L HA -0.017 4.323 4.340 0.001 0.000 0.206 254 L C 2.478 179.454 176.870 0.178 0.000 1.074 254 L CA 1.122 56.023 54.840 0.103 0.000 0.745 254 L CB -1.030 41.007 42.059 -0.036 0.000 0.898 254 L HN 0.219 nan 8.230 nan 0.000 0.433 255 L N -1.481 119.816 121.223 0.125 0.000 2.013 255 L HA -0.274 4.067 4.340 0.001 0.000 0.212 255 L C 2.499 179.438 176.870 0.116 0.000 1.073 255 L CA 1.341 56.253 54.840 0.121 0.000 0.753 255 L CB -0.208 41.905 42.059 0.089 0.000 0.890 255 L HN 0.073 nan 8.230 nan 0.000 0.432 256 V N -0.016 119.952 119.914 0.089 0.000 2.343 256 V HA -0.332 3.789 4.120 0.001 0.000 0.247 256 V C 2.414 178.515 176.094 0.013 0.000 1.051 256 V CA 2.216 64.553 62.300 0.062 0.000 1.036 256 V CB -0.356 31.505 31.823 0.063 0.000 0.654 256 V HN 0.628 nan 8.190 nan 0.000 0.451 257 Q N -2.171 117.607 119.800 -0.037 0.000 2.269 257 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 257 Q C 1.802 177.607 176.000 -0.325 0.000 0.946 257 Q CA 1.403 57.078 55.803 -0.214 0.000 0.877 257 Q CB -0.090 28.437 28.738 -0.352 0.000 0.963 257 Q HN 0.694 nan 8.270 nan 0.000 0.472 258 Y N 0.522 120.828 120.300 0.011 0.000 2.524 258 Y HA 0.194 4.745 4.550 0.002 0.000 0.270 258 Y C 1.205 177.125 175.900 0.033 0.000 1.094 258 Y CA -0.157 57.949 58.100 0.009 0.000 1.276 258 Y CB 0.544 38.998 38.460 -0.011 0.000 1.130 258 Y HN -0.074 nan 8.280 nan 0.000 0.536 259 S N 2.318 118.131 115.700 0.188 0.000 2.563 259 S HA -0.001 4.470 4.470 0.001 0.000 0.284 259 S C -1.202 173.457 174.600 0.098 0.000 1.331 259 S CA -1.109 57.207 58.200 0.193 0.000 1.047 259 S CB 0.671 64.039 63.200 0.279 0.000 0.859 259 S HN 0.095 nan 8.310 nan 0.000 0.514 260 P HA -0.009 nan 4.420 nan 0.000 0.218 260 P C -0.146 177.067 177.300 -0.145 0.000 1.152 260 P CA 0.762 63.822 63.100 -0.066 0.000 0.826 260 P CB -0.134 31.496 31.700 -0.117 0.000 0.790 261 N N 0.484 119.019 118.700 -0.274 0.000 2.426 261 N HA 0.120 4.861 4.740 0.001 0.000 0.257 261 N C 0.518 176.028 175.510 -0.001 0.000 1.002 261 N CA -0.113 52.774 53.050 -0.271 0.000 0.942 261 N CB 0.644 38.692 38.487 -0.731 0.000 1.112 261 N HN -0.278 nan 8.380 nan 0.000 0.499 262 K N 1.339 121.739 120.400 0.001 0.000 2.469 262 K HA 0.207 4.528 4.320 0.001 0.000 0.201 262 K C -0.043 176.593 176.600 0.060 0.000 1.028 262 K CA 0.058 56.372 56.287 0.045 0.000 1.170 262 K CB 0.104 32.614 32.500 0.016 0.000 0.874 262 K HN 0.332 nan 8.250 nan 0.000 0.507 263 R N 0.692 121.236 120.500 0.074 0.000 2.459 263 R HA 0.053 4.394 4.340 0.001 0.000 0.281 263 R C 1.121 177.486 176.300 0.108 0.000 1.050 263 R CA -0.178 55.968 56.100 0.076 0.000 1.055 263 R CB 0.788 31.125 30.300 0.062 0.000 1.045 263 R HN 0.181 nan 8.270 nan 0.000 0.495 264 E N 2.244 122.488 120.200 0.075 0.000 2.204 264 E HA -0.138 4.213 4.350 0.001 0.000 0.195 264 E C 1.546 178.189 176.600 0.072 0.000 0.990 264 E CA 1.562 58.002 56.400 0.066 0.000 0.821 264 E CB 0.044 29.770 29.700 0.044 0.000 0.750 264 E HN 0.853 nan 8.360 nan 0.000 0.477 265 G N 0.477 109.327 108.800 0.084 0.000 2.446 265 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 265 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 265 G C 1.420 176.387 174.900 0.113 0.000 1.168 265 G CA 0.828 45.979 45.100 0.085 0.000 0.771 265 G HN 0.395 nan 8.290 nan 0.000 0.551 266 F N 0.733 120.687 119.950 0.007 0.000 2.270 266 F HA 0.275 4.802 4.527 -0.000 0.000 0.295 266 F C 2.382 178.188 175.800 0.011 0.000 1.087 266 F CA 0.533 58.537 58.000 0.006 0.000 1.365 266 F CB -0.023 38.980 39.000 0.004 0.000 1.056 266 F HN 0.018 nan 8.300 nan 0.000 0.506 267 L N -0.833 120.448 121.223 0.097 0.000 2.083 267 L HA -0.211 4.130 4.340 0.001 0.000 0.209 267 L C 2.612 179.438 176.870 -0.074 0.000 1.083 267 L CA 1.310 56.156 54.840 0.009 0.000 0.752 267 L CB -0.858 41.252 42.059 0.084 0.000 0.899 267 L HN 0.087 nan 8.230 nan 0.000 0.433 268 S N -0.218 115.456 115.700 -0.044 0.000 2.348 268 S HA -0.075 4.396 4.470 0.001 0.000 0.221 268 S C -0.468 174.093 174.600 -0.066 0.000 1.033 268 S CA 1.629 59.806 58.200 -0.038 0.000 1.010 268 S CB -0.969 62.223 63.200 -0.013 0.000 0.891 268 S HN 0.311 nan 8.310 nan 0.000 0.442 269 P HA -0.053 nan 4.420 nan 0.000 0.219 269 P C 1.357 178.600 177.300 -0.095 0.000 1.146 269 P CA 0.780 63.831 63.100 -0.081 0.000 0.808 269 P CB -0.015 31.618 31.700 -0.112 0.000 0.779 270 L N -0.035 121.071 121.223 -0.194 0.000 2.072 270 L HA -0.028 4.313 4.340 0.001 0.000 0.205 270 L C 2.529 179.354 176.870 -0.075 0.000 1.079 270 L CA 1.766 56.504 54.840 -0.170 0.000 0.752 270 L CB -1.059 40.839 42.059 -0.269 0.000 0.906 270 L HN -0.203 nan 8.230 nan 0.000 0.436 271 K N -0.378 119.982 120.400 -0.067 0.000 2.097 271 K HA -0.091 4.230 4.320 0.001 0.000 0.206 271 K C 1.891 178.460 176.600 -0.051 0.000 1.049 271 K CA 1.347 57.611 56.287 -0.037 0.000 0.933 271 K CB -0.136 32.353 32.500 -0.018 0.000 0.717 271 K HN 0.365 nan 8.250 nan 0.000 0.442 272 A N -0.152 122.645 122.820 -0.039 0.000 2.066 272 A HA -0.157 4.164 4.320 0.001 0.000 0.218 272 A C 1.976 179.496 177.584 -0.107 0.000 1.157 272 A CA 0.880 52.890 52.037 -0.045 0.000 0.670 272 A CB -0.499 18.512 19.000 0.018 0.000 0.804 272 A HN 0.434 nan 8.150 nan 0.000 0.453 273 Y N 0.661 120.791 120.300 -0.284 0.000 2.153 273 Y HA -0.031 4.519 4.550 0.001 0.000 0.289 273 Y C 1.730 177.406 175.900 -0.374 0.000 1.127 273 Y CA 1.569 59.364 58.100 -0.507 0.000 1.131 273 Y CB -0.405 37.706 38.460 -0.581 0.000 0.995 273 Y HN 0.177 nan 8.280 nan 0.000 0.505 274 L N 0.903 121.876 121.223 -0.417 0.000 2.549 274 L HA -0.090 4.251 4.340 0.001 0.000 0.230 274 L C 1.138 177.998 176.870 -0.017 0.000 1.162 274 L CA 1.223 55.894 54.840 -0.281 0.000 0.834 274 L CB -0.668 41.348 42.059 -0.071 0.000 0.947 274 L HN 0.486 nan 8.230 nan 0.000 0.452 275 I N -4.412 116.000 120.570 -0.264 0.000 3.817 275 I HA 0.236 4.407 4.170 0.001 0.000 0.325 275 I C 0.781 176.326 176.117 -0.953 0.000 1.550 275 I CA -0.505 60.477 61.300 -0.530 0.000 1.100 275 I CB 0.327 38.217 38.000 -0.184 0.000 1.216 275 I HN 0.002 nan 8.210 nan 0.000 0.481 276 S N -0.172 115.096 115.700 -0.720 0.000 2.601 276 S HA 0.263 4.734 4.470 0.001 0.000 0.271 276 S C 1.094 175.357 174.600 -0.561 0.000 1.305 276 S CA -0.117 57.764 58.200 -0.531 0.000 1.022 276 S CB 1.556 64.553 63.200 -0.338 0.000 0.940 276 S HN 0.498 nan 8.310 nan 0.000 0.525 277 E N 1.482 121.507 120.200 -0.292 0.000 2.097 277 E HA -0.291 4.060 4.350 0.001 0.000 0.196 277 E C 1.338 177.912 176.600 -0.043 0.000 1.000 277 E CA 1.995 58.345 56.400 -0.085 0.000 0.804 277 E CB -0.263 29.432 29.700 -0.008 0.000 0.740 277 E HN 0.861 nan 8.360 nan 0.000 0.454 278 E N 0.201 120.369 120.200 -0.053 0.000 2.021 278 E HA -0.211 4.140 4.350 0.001 0.000 0.200 278 E C 1.774 178.368 176.600 -0.010 0.000 1.015 278 E CA 1.790 58.190 56.400 -0.000 0.000 0.824 278 E CB -0.543 29.191 29.700 0.056 0.000 0.762 278 E HN 0.297 nan 8.360 nan 0.000 0.454 279 F N 0.291 120.067 119.950 -0.291 0.000 2.134 279 F HA -0.153 4.375 4.527 0.001 0.000 0.299 279 F C 1.858 177.558 175.800 -0.167 0.000 1.097 279 F CA 0.980 58.773 58.000 -0.344 0.000 1.264 279 F CB -0.195 38.332 39.000 -0.789 0.000 1.001 279 F HN -0.041 nan 8.300 nan 0.000 0.479 280 F N 1.014 120.719 119.950 -0.409 0.000 2.161 280 F HA -0.238 4.289 4.527 0.000 0.000 0.300 280 F C 2.462 177.837 175.800 -0.708 0.000 1.089 280 F CA 1.176 58.821 58.000 -0.591 0.000 1.282 280 F CB -1.478 37.383 39.000 -0.231 0.000 1.010 280 F HN 0.111 nan 8.300 nan 0.000 0.485 281 N N 0.421 119.003 118.700 -0.197 0.000 2.084 281 N HA -0.189 4.552 4.740 0.001 0.000 0.190 281 N C 2.160 177.521 175.510 -0.248 0.000 1.030 281 N CA 1.104 54.047 53.050 -0.180 0.000 0.849 281 N CB -0.550 37.903 38.487 -0.057 0.000 1.012 281 N HN 0.292 nan 8.380 nan 0.000 0.423 282 L N 1.372 122.439 121.223 -0.261 0.000 2.187 282 L HA -0.112 4.229 4.340 0.001 0.000 0.213 282 L C 1.960 178.608 176.870 -0.369 0.000 1.100 282 L CA 0.946 55.646 54.840 -0.233 0.000 0.765 282 L CB -0.067 41.904 42.059 -0.148 0.000 0.904 282 L HN 0.123 nan 8.230 nan 0.000 0.437 283 L N -0.763 120.028 121.223 -0.719 0.000 2.131 283 L HA -0.024 4.316 4.340 0.001 0.000 0.206 283 L C 2.718 179.226 176.870 -0.604 0.000 1.087 283 L CA 0.816 55.111 54.840 -0.908 0.000 0.767 283 L CB -0.739 40.274 42.059 -1.744 0.000 0.917 283 L HN 0.282 nan 8.230 nan 0.000 0.441 284 A N -0.821 121.609 122.820 -0.650 0.000 2.016 284 A HA -0.130 4.191 4.320 0.001 0.000 0.217 284 A C 2.205 179.795 177.584 0.010 0.000 1.162 284 A CA 0.705 52.615 52.037 -0.212 0.000 0.662 284 A CB -0.213 18.697 19.000 -0.151 0.000 0.812 284 A HN 0.322 nan 8.150 nan 0.000 0.450 285 Q N 0.505 120.308 119.800 0.004 0.000 2.234 285 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 285 Q C 1.414 177.489 176.000 0.125 0.000 0.980 285 Q CA 1.601 57.477 55.803 0.123 0.000 0.869 285 Q CB -0.364 28.414 28.738 0.067 0.000 0.912 285 Q HN 0.748 nan 8.270 nan 0.000 0.436 286 K N 0.087 120.551 120.400 0.106 0.000 2.504 286 K HA 0.031 4.352 4.320 0.001 0.000 0.195 286 K C 1.522 178.208 176.600 0.143 0.000 1.036 286 K CA 0.424 56.789 56.287 0.130 0.000 0.984 286 K CB 0.245 32.852 32.500 0.177 0.000 0.788 286 K HN 0.150 nan 8.250 nan 0.000 0.488 287 L N 0.212 121.527 121.223 0.152 0.000 2.858 287 L HA 0.135 4.476 4.340 0.001 0.000 0.251 287 L C -0.362 176.586 176.870 0.129 0.000 1.149 287 L CA -0.133 54.785 54.840 0.131 0.000 0.955 287 L CB 0.066 42.221 42.059 0.160 0.000 1.289 287 L HN 0.150 nan 8.230 nan 0.000 0.542 288 E N 0.378 120.603 120.200 0.041 0.000 2.440 288 E HA -0.273 4.077 4.350 0.001 0.000 0.246 288 E C 1.238 177.526 176.600 -0.521 0.000 1.165 288 E CA 0.185 56.425 56.400 -0.268 0.000 0.726 288 E CB -1.707 27.966 29.700 -0.045 0.000 1.271 288 E HN 0.493 nan 8.360 nan 0.000 0.397 289 L N 0.798 121.851 121.223 -0.284 0.000 2.042 289 L HA -0.248 4.092 4.340 0.001 0.000 0.210 289 L C 2.849 179.669 176.870 -0.083 0.000 1.076 289 L CA 2.432 57.270 54.840 -0.004 0.000 0.749 289 L CB -0.708 41.390 42.059 0.065 0.000 0.893 289 L HN 0.553 nan 8.230 nan 0.000 0.432 290 H N -0.463 118.661 119.070 0.090 0.000 2.394 290 H HA -0.311 4.246 4.556 0.001 0.000 0.297 290 H C 2.017 177.324 175.328 -0.036 0.000 1.113 290 H CA 1.853 57.912 56.048 0.019 0.000 1.277 290 H CB -0.646 29.114 29.762 -0.003 0.000 1.370 290 H HN 0.296 nan 8.280 nan 0.000 0.506 291 K N 0.754 120.986 120.400 -0.280 0.000 2.103 291 K HA -0.114 4.207 4.320 0.001 0.000 0.207 291 K C 1.491 177.795 176.600 -0.495 0.000 1.048 291 K CA 1.678 57.719 56.287 -0.409 0.000 0.930 291 K CB -0.134 31.907 32.500 -0.766 0.000 0.716 291 K HN 0.209 nan 8.250 nan 0.000 0.444 292 F N 0.410 120.286 119.950 -0.124 0.000 2.746 292 F HA 0.259 4.787 4.527 0.002 0.000 0.297 292 F C 0.413 176.140 175.800 -0.122 0.000 1.113 292 F CA -0.361 57.568 58.000 -0.118 0.000 1.367 292 F CB 0.101 39.020 39.000 -0.134 0.000 1.111 292 F HN -0.164 nan 8.300 nan 0.000 0.590 293 I N 2.095 122.685 120.570 0.035 0.000 2.533 293 I HA 0.047 4.218 4.170 0.001 0.000 0.284 293 I C 0.414 176.474 176.117 -0.095 0.000 1.109 293 I CA 0.078 61.370 61.300 -0.014 0.000 1.412 293 I CB 0.442 38.447 38.000 0.008 0.000 1.396 293 I HN -0.056 nan 8.210 nan 0.000 0.543 294 R N 7.548 127.925 120.500 -0.205 0.000 2.408 294 R HA 0.504 4.845 4.340 0.001 0.000 0.308 294 R C -0.634 175.446 176.300 -0.367 0.000 1.210 294 R CA -0.288 55.453 56.100 -0.599 0.000 1.115 294 R CB 0.547 30.185 30.300 -1.104 0.000 1.127 294 R HN 0.595 nan 8.270 nan 0.000 0.523 295 I N 1.004 121.542 120.570 -0.053 0.000 2.582 295 I HA 0.307 4.478 4.170 0.001 0.000 0.292 295 I C -0.637 175.618 176.117 0.230 0.000 1.066 295 I CA -0.863 60.529 61.300 0.153 0.000 1.053 295 I CB 2.035 40.072 38.000 0.062 0.000 1.241 295 I HN 0.247 nan 8.210 nan 0.000 0.421 296 K N 5.748 126.299 120.400 0.251 0.000 2.087 296 K HA 0.520 4.840 4.320 0.001 0.000 0.255 296 K C -0.043 176.613 176.600 0.093 0.000 0.988 296 K CA -0.172 56.221 56.287 0.177 0.000 0.915 296 K CB 0.980 33.565 32.500 0.141 0.000 1.043 296 K HN 0.707 nan 8.250 nan 0.000 0.457 297 R N -0.738 119.802 120.500 0.066 0.000 4.140 297 R HA -0.160 4.181 4.340 0.001 0.000 0.275 297 R C 0.874 177.192 176.300 0.030 0.000 0.241 297 R CA 1.543 57.667 56.100 0.039 0.000 0.947 297 R CB -1.913 28.407 30.300 0.033 0.000 1.110 297 R HN 0.909 nan 8.270 nan 0.000 0.506 298 G N -0.015 108.796 108.800 0.017 0.000 2.759 298 G HA2 0.113 4.074 3.960 0.001 0.000 0.208 298 G HA3 0.113 4.074 3.960 0.001 0.000 0.208 298 G C -0.165 174.736 174.900 0.002 0.000 1.076 298 G CA -0.063 45.043 45.100 0.010 0.000 0.789 298 G HN 0.077 nan 8.290 nan 0.000 0.546 299 K N 1.601 122.000 120.400 -0.002 0.000 2.292 299 K HA 0.375 4.696 4.320 0.001 0.000 0.270 299 K C 0.398 176.979 176.600 -0.032 0.000 1.062 299 K CA -0.396 55.884 56.287 -0.011 0.000 0.916 299 K CB 1.647 34.144 32.500 -0.006 0.000 1.166 299 K HN 0.178 nan 8.250 nan 0.000 0.458 300 I N 3.248 123.801 120.570 -0.027 0.000 2.272 300 I HA -0.129 4.042 4.170 0.001 0.000 0.235 300 I C 0.375 176.471 176.117 -0.035 0.000 1.071 300 I CA 1.423 62.699 61.300 -0.041 0.000 1.374 300 I CB 0.147 38.142 38.000 -0.009 0.000 1.121 300 I HN 1.014 nan 8.210 nan 0.000 0.420 301 N N -0.082 118.614 118.700 -0.007 0.000 6.941 301 N HA -0.230 4.511 4.740 0.001 0.000 0.424 301 N C -0.185 175.340 175.510 0.025 0.000 0.950 301 N CA 0.398 53.453 53.050 0.009 0.000 1.338 301 N CB -1.043 37.453 38.487 0.014 0.000 0.820 301 N HN 0.264 nan 8.380 nan 0.000 0.276 302 E N -0.752 119.468 120.200 0.033 0.000 2.447 302 E HA 0.031 4.382 4.350 0.001 0.000 0.195 302 E C 0.878 177.517 176.600 0.065 0.000 1.028 302 E CA 1.238 57.663 56.400 0.041 0.000 0.876 302 E CB 0.126 29.846 29.700 0.032 0.000 0.885 302 E HN 0.547 nan 8.360 nan 0.000 0.500 303 T N 1.413 116.013 114.554 0.076 0.000 3.009 303 T HA 0.036 4.387 4.350 0.001 0.000 0.258 303 T C 1.860 176.653 174.700 0.154 0.000 1.063 303 T CA 0.087 62.253 62.100 0.110 0.000 1.139 303 T CB 0.198 69.130 68.868 0.106 0.000 0.890 303 T HN 0.134 nan 8.240 nan 0.000 0.471 304 I N 1.092 121.746 120.570 0.140 0.000 2.286 304 I HA -0.067 4.103 4.170 0.001 0.000 0.245 304 I C 2.024 178.186 176.117 0.074 0.000 1.104 304 I CA 1.276 62.690 61.300 0.189 0.000 1.397 304 I CB -0.216 37.854 38.000 0.117 0.000 1.072 304 I HN 0.218 nan 8.210 nan 0.000 0.417 305 I N 0.877 121.486 120.570 0.064 0.000 2.113 305 I HA -0.216 3.955 4.170 0.001 0.000 0.238 305 I C 2.606 178.781 176.117 0.097 0.000 1.070 305 I CA 1.729 63.063 61.300 0.057 0.000 1.332 305 I CB -1.050 36.994 38.000 0.074 0.000 1.044 305 I HN 0.278 nan 8.210 nan 0.000 0.402 306 G N -0.052 108.833 108.800 0.142 0.000 2.448 306 G HA2 -0.239 3.722 3.960 0.001 0.000 0.219 306 G HA3 -0.239 3.722 3.960 0.001 0.000 0.219 306 G C 1.231 176.312 174.900 0.301 0.000 1.127 306 G CA 0.700 45.956 45.100 0.259 0.000 0.766 306 G HN 0.297 nan 8.290 nan 0.000 0.552 307 D N 0.075 120.596 120.400 0.203 0.000 2.117 307 D HA -0.059 4.581 4.640 0.001 0.000 0.198 307 D C 2.750 179.032 176.300 -0.031 0.000 0.982 307 D CA 0.490 54.601 54.000 0.185 0.000 0.828 307 D CB -0.221 40.767 40.800 0.313 0.000 0.967 307 D HN 0.176 nan 8.370 nan 0.000 0.464 308 V N 0.780 120.547 119.914 -0.245 0.000 2.515 308 V HA -0.184 3.937 4.120 0.001 0.000 0.250 308 V C 2.085 178.124 176.094 -0.093 0.000 1.058 308 V CA 0.861 62.921 62.300 -0.400 0.000 1.064 308 V CB -0.493 31.090 31.823 -0.400 0.000 0.675 308 V HN 0.096 nan 8.190 nan 0.000 0.461 309 F N 1.395 121.281 119.950 -0.107 0.000 2.126 309 F HA -0.196 4.332 4.527 0.001 0.000 0.299 309 F C 2.331 178.126 175.800 -0.008 0.000 1.096 309 F CA 2.130 60.092 58.000 -0.063 0.000 1.255 309 F CB -0.175 38.746 39.000 -0.133 0.000 0.997 309 F HN 0.213 nan 8.300 nan 0.000 0.479 310 E N -0.268 119.925 120.200 -0.012 0.000 2.072 310 E HA -0.156 4.195 4.350 0.001 0.000 0.191 310 E C 2.283 178.871 176.600 -0.020 0.000 0.985 310 E CA 0.976 57.345 56.400 -0.052 0.000 0.801 310 E CB -0.381 29.379 29.700 0.099 0.000 0.750 310 E HN 0.447 nan 8.360 nan 0.000 0.452 311 A N 0.838 123.668 122.820 0.017 0.000 2.066 311 A HA -0.100 4.221 4.320 0.001 0.000 0.218 311 A C 2.056 179.637 177.584 -0.005 0.000 1.157 311 A CA 0.608 52.683 52.037 0.063 0.000 0.670 311 A CB -0.279 18.816 19.000 0.158 0.000 0.804 311 A HN 0.234 nan 8.150 nan 0.000 0.453 312 L N -1.939 119.215 121.223 -0.114 0.000 2.072 312 L HA 0.025 4.366 4.340 0.001 0.000 0.205 312 L C 1.885 178.594 176.870 -0.270 0.000 1.079 312 L CA 1.687 56.395 54.840 -0.219 0.000 0.752 312 L CB -0.655 41.197 42.059 -0.345 0.000 0.906 312 L HN 0.521 nan 8.230 nan 0.000 0.436 313 W N -0.724 120.477 121.300 -0.166 0.000 2.800 313 W HA 0.192 4.853 4.660 0.001 0.000 0.249 313 W C 2.352 178.871 176.519 -0.000 0.000 1.294 313 W CA 0.725 58.026 57.345 -0.074 0.000 1.402 313 W CB -0.229 29.160 29.460 -0.118 0.000 1.126 313 W HN 0.254 nan 8.180 nan 0.000 0.652 314 A N 0.138 123.051 122.820 0.154 0.000 1.970 314 A HA 0.083 4.404 4.320 0.001 0.000 0.216 314 A C 2.071 179.785 177.584 0.216 0.000 1.170 314 A CA 1.640 53.788 52.037 0.185 0.000 0.645 314 A CB -0.918 18.163 19.000 0.134 0.000 0.816 314 A HN 0.127 nan 8.150 nan 0.000 0.447 315 A N -0.391 122.528 122.820 0.166 0.000 1.930 315 A HA 0.063 4.384 4.320 0.001 0.000 0.217 315 A C 2.167 179.900 177.584 0.249 0.000 1.175 315 A CA 1.567 53.744 52.037 0.232 0.000 0.627 315 A CB -0.808 18.341 19.000 0.247 0.000 0.815 315 A HN 0.330 nan 8.150 nan 0.000 0.443 316 V N -1.010 118.972 119.914 0.114 0.000 2.287 316 V HA -0.300 3.820 4.120 0.001 0.000 0.248 316 V C 2.338 178.377 176.094 -0.092 0.000 1.053 316 V CA 2.198 64.364 62.300 -0.222 0.000 1.027 316 V CB -1.112 30.519 31.823 -0.319 0.000 0.646 316 V HN 0.702 nan 8.190 nan 0.000 0.447 317 Y N 0.819 121.114 120.300 -0.008 0.000 2.053 317 Y HA -0.287 4.263 4.550 0.001 0.000 0.277 317 Y C 2.275 178.192 175.900 0.029 0.000 1.159 317 Y CA 1.849 59.979 58.100 0.050 0.000 1.125 317 Y CB -0.505 38.013 38.460 0.097 0.000 0.969 317 Y HN 0.191 nan 8.280 nan 0.000 0.492 318 I N -0.176 120.347 120.570 -0.079 0.000 2.202 318 I HA -0.267 3.903 4.170 0.001 0.000 0.242 318 I C 2.218 178.284 176.117 -0.085 0.000 1.091 318 I CA 1.902 63.103 61.300 -0.164 0.000 1.368 318 I CB -0.616 37.381 38.000 -0.004 0.000 1.058 318 I HN 0.193 nan 8.210 nan 0.000 0.410 319 D N 0.908 121.309 120.400 0.002 0.000 2.158 319 D HA -0.212 4.429 4.640 0.001 0.000 0.197 319 D C 2.142 178.452 176.300 0.017 0.000 0.995 319 D CA 1.593 55.618 54.000 0.042 0.000 0.846 319 D CB 0.064 40.902 40.800 0.064 0.000 0.941 319 D HN 0.305 nan 8.370 nan 0.000 0.456 320 S N -1.257 114.412 115.700 -0.050 0.000 2.603 320 S HA 0.129 4.600 4.470 0.001 0.000 0.229 320 S C 1.634 176.199 174.600 -0.058 0.000 0.972 320 S CA 0.692 58.877 58.200 -0.024 0.000 0.935 320 S CB -0.243 62.947 63.200 -0.017 0.000 0.769 320 S HN 0.500 nan 8.310 nan 0.000 0.536 321 G N 1.264 110.007 108.800 -0.096 0.000 2.149 321 G HA2 -0.294 3.667 3.960 0.001 0.000 0.235 321 G HA3 -0.294 3.667 3.960 0.001 0.000 0.235 321 G C 0.245 175.037 174.900 -0.180 0.000 1.018 321 G CA -0.094 44.939 45.100 -0.111 0.000 0.728 321 G HN 0.695 nan 8.290 nan 0.000 0.508 322 R N -0.885 119.396 120.500 -0.365 0.000 3.336 322 R HA -0.179 4.162 4.340 0.001 0.000 0.260 322 R C -0.086 176.120 176.300 -0.157 0.000 1.032 322 R CA 1.052 56.748 56.100 -0.674 0.000 0.693 322 R CB -1.282 28.759 30.300 -0.431 0.000 1.134 322 R HN 0.483 nan 8.270 nan 0.000 0.433 323 D N -0.369 120.038 120.400 0.011 0.000 2.468 323 D HA 0.325 4.965 4.640 0.001 0.000 0.218 323 D C 1.146 177.662 176.300 0.361 0.000 1.155 323 D CA 0.578 54.682 54.000 0.174 0.000 0.924 323 D CB 0.722 41.599 40.800 0.129 0.000 1.029 323 D HN 0.356 nan 8.370 nan 0.000 0.515 324 A N 4.539 127.620 122.820 0.434 0.000 1.933 324 A HA -0.218 4.103 4.320 0.001 0.000 0.218 324 A C 1.920 179.641 177.584 0.228 0.000 1.175 324 A CA 1.027 53.310 52.037 0.411 0.000 0.628 324 A CB -0.167 19.036 19.000 0.338 0.000 0.814 324 A HN 0.504 nan 8.150 nan 0.000 0.444 325 N N -0.758 118.046 118.700 0.174 0.000 2.080 325 N HA -0.130 4.611 4.740 0.001 0.000 0.189 325 N C 1.480 177.007 175.510 0.028 0.000 1.036 325 N CA 1.566 54.660 53.050 0.073 0.000 0.846 325 N CB -0.758 37.786 38.487 0.095 0.000 1.015 325 N HN 0.501 nan 8.380 nan 0.000 0.423 326 F N 2.248 122.175 119.950 -0.039 0.000 2.095 326 F HA -0.184 4.343 4.527 0.000 0.000 0.298 326 F C 2.218 177.953 175.800 -0.108 0.000 1.104 326 F CA 1.475 59.435 58.000 -0.066 0.000 1.232 326 F CB -0.880 38.094 39.000 -0.042 0.000 0.987 326 F HN -0.038 nan 8.300 nan 0.000 0.475 327 T N 1.031 115.559 114.554 -0.043 0.000 2.720 327 T HA -0.228 4.123 4.350 0.001 0.000 0.268 327 T C 2.193 176.629 174.700 -0.440 0.000 1.037 327 T CA 1.496 63.543 62.100 -0.088 0.000 1.144 327 T CB -0.401 68.630 68.868 0.272 0.000 0.864 327 T HN 0.225 nan 8.240 nan 0.000 0.444 328 R N 0.795 120.854 120.500 -0.736 0.000 2.096 328 R HA -0.141 4.200 4.340 0.001 0.000 0.240 328 R C 2.297 177.858 176.300 -1.232 0.000 1.139 328 R CA 1.508 56.673 56.100 -1.558 0.000 0.952 328 R CB -0.166 29.472 30.300 -1.103 0.000 0.854 328 R HN 0.361 nan 8.270 nan 0.000 0.436 329 E N 0.562 120.349 120.200 -0.688 0.000 2.150 329 E HA -0.135 4.216 4.350 0.001 0.000 0.193 329 E C 2.142 178.529 176.600 -0.355 0.000 0.985 329 E CA 0.612 56.748 56.400 -0.440 0.000 0.814 329 E CB -0.202 29.369 29.700 -0.216 0.000 0.752 329 E HN 0.383 nan 8.360 nan 0.000 0.466 330 L N -0.101 120.870 121.223 -0.420 0.000 2.046 330 L HA -0.165 4.176 4.340 0.001 0.000 0.208 330 L C 2.412 179.178 176.870 -0.174 0.000 1.077 330 L CA 1.005 55.688 54.840 -0.263 0.000 0.747 330 L CB -0.363 41.535 42.059 -0.267 0.000 0.896 330 L HN 0.073 nan 8.230 nan 0.000 0.432 331 F N -0.424 119.147 119.950 -0.632 0.000 2.069 331 F HA -0.320 4.209 4.527 0.004 0.000 0.298 331 F C 2.397 177.999 175.800 -0.331 0.000 1.113 331 F CA 1.673 59.120 58.000 -0.922 0.000 1.214 331 F CB -0.278 38.035 39.000 -1.145 0.000 0.978 331 F HN -0.002 nan 8.300 nan 0.000 0.474 332 Y N 0.851 121.024 120.300 -0.211 0.000 2.293 332 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 332 Y C 2.419 178.175 175.900 -0.240 0.000 1.137 332 Y CA 1.374 59.377 58.100 -0.162 0.000 1.202 332 Y CB -1.429 36.961 38.460 -0.116 0.000 0.990 332 Y HN 0.184 nan 8.280 nan 0.000 0.537 333 K N 0.523 120.867 120.400 -0.093 0.000 2.152 333 K HA -0.150 4.170 4.320 0.001 0.000 0.206 333 K C 1.629 178.075 176.600 -0.257 0.000 1.048 333 K CA 1.447 57.651 56.287 -0.137 0.000 0.933 333 K CB -0.414 32.013 32.500 -0.121 0.000 0.721 333 K HN 0.309 nan 8.250 nan 0.000 0.447 334 L N -1.098 119.835 121.223 -0.483 0.000 2.168 334 L HA 0.116 4.456 4.340 0.001 0.000 0.203 334 L C 1.111 177.412 176.870 -0.948 0.000 1.078 334 L CA 0.517 54.845 54.840 -0.853 0.000 0.780 334 L CB 0.043 41.292 42.059 -1.350 0.000 0.939 334 L HN 0.115 nan 8.230 nan 0.000 0.451 335 F N -1.652 118.119 119.950 -0.298 0.000 2.688 335 F HA 0.242 4.770 4.527 0.001 0.000 0.310 335 F C 1.929 177.635 175.800 -0.157 0.000 1.098 335 F CA -0.436 57.408 58.000 -0.259 0.000 1.228 335 F CB -0.227 38.526 39.000 -0.412 0.000 1.042 335 F HN -0.176 nan 8.300 nan 0.000 0.557 336 K N 1.229 121.600 120.400 -0.049 0.000 2.113 336 K HA -0.248 4.073 4.320 0.001 0.000 0.208 336 K C 1.971 178.501 176.600 -0.116 0.000 1.047 336 K CA 1.796 58.006 56.287 -0.128 0.000 0.928 336 K CB 0.053 32.432 32.500 -0.201 0.000 0.716 336 K HN 0.068 nan 8.250 nan 0.000 0.446 337 E N 1.608 121.761 120.200 -0.078 0.000 2.035 337 E HA -0.209 4.142 4.350 0.001 0.000 0.204 337 E C 1.448 178.050 176.600 0.004 0.000 1.025 337 E CA 2.234 58.603 56.400 -0.052 0.000 0.835 337 E CB -0.423 29.253 29.700 -0.039 0.000 0.764 337 E HN 0.368 nan 8.360 nan 0.000 0.457 338 D N -1.041 119.407 120.400 0.079 0.000 2.269 338 D HA -0.014 4.627 4.640 0.001 0.000 0.208 338 D C 1.936 178.377 176.300 0.235 0.000 0.963 338 D CA 0.440 54.542 54.000 0.169 0.000 0.864 338 D CB -0.016 40.916 40.800 0.221 0.000 0.936 338 D HN 0.216 nan 8.370 nan 0.000 0.505 339 I N 0.161 120.849 120.570 0.198 0.000 2.193 339 I HA -0.183 3.987 4.170 0.001 0.000 0.240 339 I C 2.201 178.342 176.117 0.039 0.000 1.084 339 I CA 0.652 62.063 61.300 0.185 0.000 1.365 339 I CB -0.080 38.027 38.000 0.178 0.000 1.064 339 I HN -0.010 nan 8.210 nan 0.000 0.410 340 L N 0.097 121.285 121.223 -0.059 0.000 1.990 340 L HA -0.312 4.029 4.340 0.001 0.000 0.213 340 L C 2.813 179.662 176.870 -0.035 0.000 1.072 340 L CA 2.000 56.773 54.840 -0.111 0.000 0.755 340 L CB -1.088 40.821 42.059 -0.251 0.000 0.889 340 L HN 0.422 nan 8.230 nan 0.000 0.432 341 S N 0.542 116.234 115.700 -0.013 0.000 2.369 341 S HA -0.308 4.163 4.470 0.001 0.000 0.225 341 S C 2.122 176.728 174.600 0.009 0.000 1.043 341 S CA 1.681 59.886 58.200 0.008 0.000 1.074 341 S CB -0.441 62.780 63.200 0.035 0.000 0.962 341 S HN 0.413 nan 8.310 nan 0.000 0.433 342 A N 0.642 123.471 122.820 0.015 0.000 2.070 342 A HA 0.103 4.424 4.320 0.001 0.000 0.220 342 A C 2.194 179.747 177.584 -0.053 0.000 1.159 342 A CA 1.353 53.369 52.037 -0.035 0.000 0.656 342 A CB -0.729 18.216 19.000 -0.093 0.000 0.800 342 A HN 0.665 nan 8.150 nan 0.000 0.453 343 I N 0.058 120.622 120.570 -0.011 0.000 2.333 343 I HA -0.216 3.955 4.170 0.001 0.000 0.246 343 I C 2.630 178.781 176.117 0.057 0.000 1.106 343 I CA 1.592 62.907 61.300 0.024 0.000 1.411 343 I CB -0.074 37.964 38.000 0.063 0.000 1.082 343 I HN 0.436 nan 8.210 nan 0.000 0.420 344 K N 1.064 121.489 120.400 0.043 0.000 2.103 344 K HA -0.147 4.173 4.320 0.001 0.000 0.204 344 K C 1.489 178.108 176.600 0.032 0.000 1.052 344 K CA 1.485 57.802 56.287 0.049 0.000 0.945 344 K CB -0.417 32.101 32.500 0.030 0.000 0.722 344 K HN 0.368 nan 8.250 nan 0.000 0.443 345 E N 0.871 121.071 120.200 -0.001 0.000 2.152 345 E HA 0.012 4.362 4.350 0.001 0.000 0.192 345 E C 0.428 177.003 176.600 -0.041 0.000 0.983 345 E CA 0.394 56.780 56.400 -0.023 0.000 0.818 345 E CB -0.255 29.418 29.700 -0.045 0.000 0.758 345 E HN 0.551 nan 8.360 nan 0.000 0.467 346 G N 2.156 110.920 108.800 -0.061 0.000 2.515 346 G HA2 -0.286 3.674 3.960 0.001 0.000 0.208 346 G HA3 -0.286 3.674 3.960 0.001 0.000 0.208 346 G C -0.487 174.307 174.900 -0.177 0.000 0.737 346 G CA 0.022 45.063 45.100 -0.099 0.000 0.987 346 G HN 0.028 nan 8.290 nan 0.000 0.307 347 R N 0.845 121.156 120.500 -0.315 0.000 2.828 347 R HA 0.706 5.047 4.340 0.001 0.000 0.264 347 R C 0.869 177.038 176.300 -0.219 0.000 1.022 347 R CA -0.519 55.362 56.100 -0.365 0.000 1.021 347 R CB 1.093 30.971 30.300 -0.704 0.000 1.163 347 R HN 0.851 nan 8.270 nan 0.000 0.494 348 H N 0.000 118.894 119.070 -0.294 0.000 2.539 348 H HA 0.000 4.557 4.556 0.001 0.000 0.296 348 H CA 0.000 55.943 56.048 -0.175 0.000 1.023 348 H CB 0.000 29.692 29.762 -0.116 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496