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 2rid_1_C DATA FIRST_RESID 207 DATA SEQUENCE LRQQVEALQG QVQHLQAAFS QYKKVELFPN GQSVGEKIFK TAGFVKPFTE DATA SEQUENCE AQLLcTQAGG QLASPRSAAE NAALQQLVVA KNEAAFLSMT DSKTEGKFTY DATA SEQUENCE PTGESLVYSN WAPGEPNDDG GSEDcVEIFT NGKWNDRAcG EKRLVVcEF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 207 L C 0.000 176.868 176.870 -0.004 0.000 1.165 207 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 207 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 208 R N 0.251 120.749 120.500 -0.003 0.000 2.105 208 R HA -0.201 4.140 4.340 0.002 0.000 0.239 208 R C 1.991 178.289 176.300 -0.003 0.000 1.135 208 R CA 2.306 58.404 56.100 -0.003 0.000 0.967 208 R CB -0.213 30.086 30.300 -0.002 0.000 0.861 208 R HN 0.649 nan 8.270 nan 0.000 0.442 209 Q N -0.113 119.685 119.800 -0.003 0.000 2.224 209 Q HA -0.181 4.161 4.340 0.002 0.000 0.203 209 Q C 1.785 177.782 176.000 -0.004 0.000 0.970 209 Q CA 1.419 57.220 55.803 -0.004 0.000 0.865 209 Q CB 0.202 28.938 28.738 -0.004 0.000 0.922 209 Q HN 0.552 nan 8.270 nan 0.000 0.445 210 Q N -0.780 119.018 119.800 -0.005 0.000 2.089 210 Q HA -0.067 4.274 4.340 0.002 0.000 0.195 210 Q C 2.195 178.192 176.000 -0.005 0.000 0.963 210 Q CA 1.294 57.094 55.803 -0.005 0.000 0.834 210 Q CB 0.221 28.956 28.738 -0.006 0.000 0.906 210 Q HN 0.219 nan 8.270 nan 0.000 0.452 211 V N 1.604 121.516 119.914 -0.004 0.000 2.332 211 V HA -0.278 3.843 4.120 0.002 0.000 0.248 211 V C 2.150 178.243 176.094 -0.002 0.000 1.055 211 V CA 2.133 64.431 62.300 -0.003 0.000 1.038 211 V CB -0.531 31.290 31.823 -0.003 0.000 0.651 211 V HN 0.416 nan 8.190 nan 0.000 0.450 212 E N -0.002 120.197 120.200 -0.001 0.000 2.204 212 E HA -0.180 4.171 4.350 0.002 0.000 0.194 212 E C 2.163 178.763 176.600 0.000 0.000 0.989 212 E CA 1.106 57.506 56.400 0.000 0.000 0.824 212 E CB -0.127 29.573 29.700 -0.000 0.000 0.756 212 E HN 0.606 nan 8.360 nan 0.000 0.477 213 A N 0.741 123.560 122.820 -0.002 0.000 1.898 213 A HA -0.092 4.229 4.320 0.002 0.000 0.214 213 A C 2.051 179.635 177.584 -0.001 0.000 1.183 213 A CA 0.786 52.821 52.037 -0.004 0.000 0.622 213 A CB -0.493 18.503 19.000 -0.007 0.000 0.824 213 A HN 0.356 nan 8.150 nan 0.000 0.444 214 L N 0.184 121.407 121.223 -0.001 0.000 2.046 214 L HA -0.205 4.136 4.340 0.002 0.000 0.208 214 L C 2.455 179.328 176.870 0.006 0.000 1.077 214 L CA 2.244 57.084 54.840 0.000 0.000 0.747 214 L CB -0.730 41.327 42.059 -0.003 0.000 0.896 214 L HN 0.512 nan 8.230 nan 0.000 0.432 215 Q N -0.833 118.970 119.800 0.006 0.000 2.084 215 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 215 Q C 2.121 178.132 176.000 0.020 0.000 0.978 215 Q CA 1.394 57.203 55.803 0.010 0.000 0.844 215 Q CB -0.626 28.117 28.738 0.008 0.000 0.898 215 Q HN 0.682 nan 8.270 nan 0.000 0.426 216 G N 0.794 109.605 108.800 0.019 0.000 2.422 216 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 216 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 216 G C 1.259 176.191 174.900 0.053 0.000 1.146 216 G CA 0.544 45.662 45.100 0.029 0.000 0.769 216 G HN 0.291 nan 8.290 nan 0.000 0.547 217 Q N -0.285 119.539 119.800 0.040 0.000 2.083 217 Q HA -0.008 4.333 4.340 0.002 0.000 0.198 217 Q C 2.836 178.887 176.000 0.084 0.000 0.969 217 Q CA 1.121 56.962 55.803 0.062 0.000 0.838 217 Q CB -0.178 28.577 28.738 0.028 0.000 0.900 217 Q HN 0.377 nan 8.270 nan 0.000 0.436 218 V N 1.181 121.121 119.914 0.043 0.000 2.343 218 V HA -0.248 3.873 4.120 0.002 0.000 0.247 218 V C 2.235 178.348 176.094 0.032 0.000 1.051 218 V CA 1.521 63.835 62.300 0.023 0.000 1.036 218 V CB -0.458 31.368 31.823 0.005 0.000 0.654 218 V HN 0.343 nan 8.190 nan 0.000 0.451 219 Q N -0.441 119.388 119.800 0.048 0.000 2.079 219 Q HA -0.215 4.126 4.340 0.002 0.000 0.200 219 Q C 2.181 178.219 176.000 0.063 0.000 0.974 219 Q CA 2.125 57.956 55.803 0.047 0.000 0.840 219 Q CB -0.670 28.097 28.738 0.047 0.000 0.898 219 Q HN 0.870 nan 8.270 nan 0.000 0.430 220 H N 0.656 119.734 119.070 0.012 0.000 2.321 220 H HA -0.029 4.528 4.556 0.002 0.000 0.300 220 H C 1.990 177.335 175.328 0.029 0.000 1.087 220 H CA 1.538 57.597 56.048 0.018 0.000 1.319 220 H CB -0.265 29.503 29.762 0.010 0.000 1.379 220 H HN 0.110 nan 8.280 nan 0.000 0.501 221 L N 0.044 121.223 121.223 -0.073 0.000 2.046 221 L HA -0.214 4.127 4.340 0.002 0.000 0.208 221 L C 2.707 179.549 176.870 -0.048 0.000 1.077 221 L CA 1.624 56.401 54.840 -0.106 0.000 0.747 221 L CB -0.481 41.560 42.059 -0.031 0.000 0.896 221 L HN 0.465 nan 8.230 nan 0.000 0.432 222 Q N -0.578 119.216 119.800 -0.011 0.000 2.084 222 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 222 Q C 2.383 178.413 176.000 0.050 0.000 0.978 222 Q CA 1.689 57.520 55.803 0.047 0.000 0.844 222 Q CB -0.195 28.562 28.738 0.033 0.000 0.898 222 Q HN 0.582 nan 8.270 nan 0.000 0.426 223 A N 0.785 123.593 122.820 -0.019 0.000 1.897 223 A HA -0.028 4.293 4.320 0.002 0.000 0.215 223 A C 2.250 179.802 177.584 -0.054 0.000 1.181 223 A CA 1.394 53.413 52.037 -0.030 0.000 0.620 223 A CB -0.631 18.349 19.000 -0.034 0.000 0.821 223 A HN 0.385 nan 8.150 nan 0.000 0.443 224 A N -1.294 121.435 122.820 -0.151 0.000 1.930 224 A HA -0.001 4.320 4.320 0.002 0.000 0.217 224 A C 2.015 179.613 177.584 0.023 0.000 1.175 224 A CA 1.532 53.495 52.037 -0.123 0.000 0.627 224 A CB -0.672 18.148 19.000 -0.300 0.000 0.815 224 A HN 0.618 nan 8.150 nan 0.000 0.443 225 F N 0.744 120.640 119.950 -0.089 0.000 2.186 225 F HA -0.094 4.434 4.527 0.002 0.000 0.299 225 F C 2.666 178.510 175.800 0.073 0.000 1.090 225 F CA 1.530 59.515 58.000 -0.024 0.000 1.307 225 F CB -0.458 38.506 39.000 -0.061 0.000 1.019 225 F HN 0.232 nan 8.300 nan 0.000 0.489 226 S N -0.426 115.256 115.700 -0.029 0.000 2.382 226 S HA -0.265 4.206 4.470 0.002 0.000 0.228 226 S C 2.167 176.696 174.600 -0.117 0.000 1.027 226 S CA 1.560 59.696 58.200 -0.106 0.000 0.991 226 S CB -0.550 62.643 63.200 -0.011 0.000 0.823 226 S HN 0.688 nan 8.310 nan 0.000 0.469 227 Q N -0.865 118.900 119.800 -0.057 0.000 2.079 227 Q HA -0.193 4.148 4.340 0.002 0.000 0.200 227 Q C 2.001 177.973 176.000 -0.046 0.000 0.974 227 Q CA 1.814 57.591 55.803 -0.043 0.000 0.840 227 Q CB -0.436 28.294 28.738 -0.013 0.000 0.898 227 Q HN 0.807 nan 8.270 nan 0.000 0.430 228 Y N 1.149 121.346 120.300 -0.173 0.000 2.224 228 Y HA -0.182 4.368 4.550 0.001 0.000 0.289 228 Y C 1.733 177.492 175.900 -0.235 0.000 1.146 228 Y CA 1.814 59.812 58.100 -0.171 0.000 1.182 228 Y CB 0.016 38.392 38.460 -0.140 0.000 0.983 228 Y HN 0.003 nan 8.280 nan 0.000 0.524 229 K N 0.402 120.618 120.400 -0.308 0.000 2.057 229 K HA -0.166 4.155 4.320 0.002 0.000 0.207 229 K C 2.053 178.486 176.600 -0.278 0.000 1.049 229 K CA 1.846 57.903 56.287 -0.384 0.000 0.931 229 K CB -0.154 32.115 32.500 -0.386 0.000 0.714 229 K HN 0.349 nan 8.250 nan 0.000 0.440 230 K N 0.638 120.922 120.400 -0.194 0.000 2.097 230 K HA -0.096 4.225 4.320 0.002 0.000 0.206 230 K C 2.126 178.665 176.600 -0.102 0.000 1.049 230 K CA 1.151 57.366 56.287 -0.120 0.000 0.933 230 K CB -0.138 32.303 32.500 -0.098 0.000 0.717 230 K HN -0.048 nan 8.250 nan 0.000 0.442 231 V N 1.681 121.503 119.914 -0.154 0.000 2.295 231 V HA -0.242 3.879 4.120 0.002 0.000 0.246 231 V C 2.416 178.426 176.094 -0.140 0.000 1.049 231 V CA 2.108 64.341 62.300 -0.112 0.000 1.024 231 V CB -0.458 31.283 31.823 -0.136 0.000 0.648 231 V HN 0.361 nan 8.190 nan 0.000 0.447 232 E N 0.946 120.937 120.200 -0.348 0.000 2.058 232 E HA -0.215 4.136 4.350 0.002 0.000 0.194 232 E C 1.950 178.454 176.600 -0.160 0.000 0.997 232 E CA 1.737 57.934 56.400 -0.338 0.000 0.801 232 E CB -0.560 28.810 29.700 -0.550 0.000 0.746 232 E HN 0.570 nan 8.360 nan 0.000 0.450 233 L N -0.376 120.778 121.223 -0.114 0.000 2.362 233 L HA 0.010 4.351 4.340 0.002 0.000 0.219 233 L C 0.787 177.675 176.870 0.029 0.000 1.134 233 L CA -0.061 54.758 54.840 -0.035 0.000 0.807 233 L CB -0.317 41.731 42.059 -0.018 0.000 0.927 233 L HN 0.113 nan 8.230 nan 0.000 0.447 234 F N 3.200 123.095 119.950 -0.091 0.000 2.411 234 F HA 0.314 4.842 4.527 0.001 0.000 0.355 234 F C -1.651 174.114 175.800 -0.058 0.000 1.117 234 F CA -2.422 55.539 58.000 -0.064 0.000 1.139 234 F CB 0.872 39.834 39.000 -0.064 0.000 1.120 234 F HN -0.183 nan 8.300 nan 0.000 0.493 235 P HA 0.183 nan 4.420 nan 0.000 0.290 235 P C -0.540 176.600 177.300 -0.267 0.000 1.447 235 P CA 0.177 62.869 63.100 -0.680 0.000 1.127 235 P CB 0.466 31.545 31.700 -1.036 0.000 1.555 236 N N 0.304 118.892 118.700 -0.187 0.000 2.230 236 N HA 0.168 4.909 4.740 0.002 0.000 0.202 236 N C 0.832 176.322 175.510 -0.034 0.000 1.119 236 N CA 0.329 53.317 53.050 -0.103 0.000 0.851 236 N CB 1.181 39.606 38.487 -0.104 0.000 0.990 236 N HN 0.192 nan 8.380 nan 0.000 0.497 237 G N -0.316 108.478 108.800 -0.011 0.000 2.569 237 G HA2 0.584 4.545 3.960 0.002 0.000 0.300 237 G HA3 0.584 4.545 3.960 0.002 0.000 0.300 237 G C -1.099 173.843 174.900 0.069 0.000 1.269 237 G CA -0.214 44.913 45.100 0.045 0.000 0.959 237 G HN -0.162 nan 8.290 nan 0.000 0.478 238 Q N -0.158 119.714 119.800 0.120 0.000 2.289 238 Q HA 0.489 4.831 4.340 0.002 0.000 0.270 238 Q C -1.084 174.986 176.000 0.116 0.000 1.038 238 Q CA -0.596 55.285 55.803 0.129 0.000 0.812 238 Q CB 2.127 30.976 28.738 0.185 0.000 1.300 238 Q HN 0.555 nan 8.270 nan 0.000 0.427 239 S N 1.340 117.078 115.700 0.064 0.000 2.451 239 S HA 0.706 5.177 4.470 0.002 0.000 0.301 239 S C -1.123 173.493 174.600 0.026 0.000 1.116 239 S CA -0.512 57.702 58.200 0.022 0.000 1.093 239 S CB 1.022 64.227 63.200 0.007 0.000 1.017 239 S HN 0.385 nan 8.310 nan 0.000 0.482 240 V N 6.278 126.187 119.914 -0.009 0.000 2.559 240 V HA 0.658 4.779 4.120 0.002 0.000 0.289 240 V C 0.517 176.589 176.094 -0.036 0.000 1.036 240 V CA 0.808 63.109 62.300 0.002 0.000 0.887 240 V CB 0.354 32.210 31.823 0.055 0.000 1.022 240 V HN 1.501 nan 8.190 nan 0.000 0.442 241 G N 6.010 114.797 108.800 -0.021 0.000 2.536 241 G HA2 -0.271 3.690 3.960 0.002 0.000 0.280 241 G HA3 -0.271 3.690 3.960 0.002 0.000 0.280 241 G C 0.433 175.314 174.900 -0.031 0.000 1.152 241 G CA 0.749 45.833 45.100 -0.027 0.000 0.970 241 G HN 0.825 nan 8.290 nan 0.000 0.549 242 E N 0.833 121.008 120.200 -0.043 0.000 2.474 242 E HA 0.166 4.517 4.350 0.002 0.000 0.195 242 E C 1.062 177.625 176.600 -0.062 0.000 1.039 242 E CA 0.183 56.562 56.400 -0.035 0.000 0.881 242 E CB 0.370 30.053 29.700 -0.029 0.000 0.970 242 E HN 0.425 nan 8.360 nan 0.000 0.486 243 K N 1.358 121.687 120.400 -0.118 0.000 2.098 243 K HA 0.432 4.753 4.320 0.002 0.000 0.258 243 K C -0.860 175.601 176.600 -0.231 0.000 0.973 243 K CA -0.355 55.804 56.287 -0.214 0.000 0.898 243 K CB 0.918 33.201 32.500 -0.363 0.000 1.057 243 K HN -0.106 nan 8.250 nan 0.000 0.447 244 I N 3.762 124.192 120.570 -0.233 0.000 2.478 244 I HA 0.274 4.446 4.170 0.002 0.000 0.287 244 I C -1.183 174.857 176.117 -0.128 0.000 1.042 244 I CA -0.821 60.410 61.300 -0.116 0.000 1.067 244 I CB 1.299 39.327 38.000 0.045 0.000 1.233 244 I HN 0.482 nan 8.210 nan 0.000 0.431 245 F N 5.330 125.322 119.950 0.071 0.000 2.421 245 F HA 0.560 5.088 4.527 0.002 0.000 0.337 245 F C 0.239 176.083 175.800 0.073 0.000 1.105 245 F CA -0.617 57.411 58.000 0.047 0.000 1.049 245 F CB 1.441 40.446 39.000 0.007 0.000 1.139 245 F HN 0.262 nan 8.300 nan 0.000 0.479 246 K N 1.413 121.991 120.400 0.296 0.000 2.513 246 K HA 0.378 4.699 4.320 0.002 0.000 0.251 246 K C -0.993 175.669 176.600 0.103 0.000 0.939 246 K CA -0.489 55.908 56.287 0.185 0.000 0.793 246 K CB 1.931 34.558 32.500 0.212 0.000 1.241 246 K HN 0.678 nan 8.250 nan 0.000 0.431 247 T N 1.758 116.318 114.554 0.011 0.000 2.907 247 T HA 0.454 4.805 4.350 0.002 0.000 0.284 247 T C 0.906 175.518 174.700 -0.147 0.000 1.004 247 T CA -0.022 62.033 62.100 -0.076 0.000 1.063 247 T CB 1.315 70.125 68.868 -0.096 0.000 0.992 247 T HN 0.648 nan 8.240 nan 0.000 0.483 248 A N 2.449 125.085 122.820 -0.306 0.000 2.169 248 A HA 0.443 4.764 4.320 0.002 0.000 0.212 248 A C 1.842 179.126 177.584 -0.500 0.000 1.153 248 A CA 0.891 52.627 52.037 -0.502 0.000 0.756 248 A CB -0.912 17.468 19.000 -1.033 0.000 0.813 248 A HN 1.886 nan 8.150 nan 0.000 0.471 249 G N -1.874 106.713 108.800 -0.355 0.000 2.159 249 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 249 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 249 G C 0.036 174.914 174.900 -0.037 0.000 0.977 249 G CA 0.604 45.610 45.100 -0.156 0.000 0.652 249 G HN 1.425 nan 8.290 nan 0.000 0.531 250 F N -1.413 118.540 119.950 0.004 0.000 2.664 250 F HA 0.847 5.374 4.527 0.001 0.000 0.317 250 F C -0.105 175.703 175.800 0.014 0.000 1.108 250 F CA -1.745 56.258 58.000 0.007 0.000 0.957 250 F CB 0.973 39.978 39.000 0.009 0.000 1.365 250 F HN 0.622 nan 8.300 nan 0.000 0.475 251 V N -0.276 119.867 119.914 0.382 0.000 2.713 251 V HA 0.889 5.010 4.120 0.002 0.000 0.307 251 V C -0.837 175.442 176.094 0.308 0.000 1.052 251 V CA -0.713 61.738 62.300 0.252 0.000 0.967 251 V CB 1.605 33.504 31.823 0.127 0.000 1.019 251 V HN 0.881 nan 8.190 nan 0.000 0.459 252 K N 2.490 123.051 120.400 0.267 0.000 2.575 252 K HA 0.594 4.915 4.320 0.002 0.000 0.279 252 K C -3.093 173.683 176.600 0.294 0.000 0.969 252 K CA -1.776 54.656 56.287 0.241 0.000 0.868 252 K CB 2.372 35.021 32.500 0.248 0.000 1.457 252 K HN 0.446 nan 8.250 nan 0.000 0.426 253 P HA 0.157 nan 4.420 nan 0.000 0.273 253 P C 0.642 178.039 177.300 0.162 0.000 1.250 253 P CA -0.403 62.865 63.100 0.280 0.000 0.793 253 P CB 0.349 32.144 31.700 0.158 0.000 1.011 254 F N 1.283 121.085 119.950 -0.246 0.000 2.043 254 F HA -0.282 4.246 4.527 0.002 0.000 0.297 254 F C 2.083 177.739 175.800 -0.240 0.000 1.121 254 F CA 2.464 60.109 58.000 -0.593 0.000 1.199 254 F CB -1.325 37.159 39.000 -0.859 0.000 0.968 254 F HN 0.207 nan 8.300 nan 0.000 0.478 255 T N 0.104 114.552 114.554 -0.177 0.000 2.665 255 T HA -0.262 4.089 4.350 0.002 0.000 0.268 255 T C 1.820 176.388 174.700 -0.219 0.000 1.035 255 T CA 1.978 63.954 62.100 -0.207 0.000 1.151 255 T CB -0.428 68.430 68.868 -0.018 0.000 0.862 255 T HN 0.428 nan 8.240 nan 0.000 0.438 256 E N 0.532 120.664 120.200 -0.113 0.000 2.072 256 E HA -0.035 4.316 4.350 0.002 0.000 0.191 256 E C 2.596 179.154 176.600 -0.070 0.000 0.985 256 E CA 0.886 57.253 56.400 -0.056 0.000 0.801 256 E CB -0.197 29.513 29.700 0.016 0.000 0.750 256 E HN 0.483 nan 8.360 nan 0.000 0.452 257 A N 1.196 123.958 122.820 -0.098 0.000 1.902 257 A HA -0.271 4.050 4.320 0.002 0.000 0.217 257 A C 2.095 179.559 177.584 -0.200 0.000 1.181 257 A CA 1.645 53.634 52.037 -0.080 0.000 0.623 257 A CB -0.523 18.468 19.000 -0.015 0.000 0.818 257 A HN 0.238 nan 8.150 nan 0.000 0.443 258 Q N -0.975 118.570 119.800 -0.426 0.000 2.084 258 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 258 Q C 1.985 177.852 176.000 -0.221 0.000 0.978 258 Q CA 1.701 57.242 55.803 -0.435 0.000 0.844 258 Q CB -0.225 28.068 28.738 -0.742 0.000 0.898 258 Q HN 0.521 nan 8.270 nan 0.000 0.426 259 L N 0.580 121.699 121.223 -0.173 0.000 2.056 259 L HA -0.135 4.207 4.340 0.002 0.000 0.207 259 L C 2.061 178.907 176.870 -0.040 0.000 1.078 259 L CA 1.463 56.252 54.840 -0.086 0.000 0.749 259 L CB -0.479 41.543 42.059 -0.061 0.000 0.901 259 L HN 0.310 nan 8.230 nan 0.000 0.433 260 L N -1.576 119.633 121.223 -0.023 0.000 2.042 260 L HA -0.323 4.018 4.340 0.002 0.000 0.210 260 L C 2.568 179.455 176.870 0.028 0.000 1.076 260 L CA 1.650 56.508 54.840 0.031 0.000 0.749 260 L CB -0.651 41.453 42.059 0.075 0.000 0.893 260 L HN 0.404 nan 8.230 nan 0.000 0.432 261 c N -0.853 117.731 118.600 -0.027 0.000 2.446 261 c HA -0.133 4.438 4.570 0.002 0.000 0.277 261 c C 3.046 177.112 174.090 -0.040 0.000 1.275 261 c CA 1.297 57.592 56.329 -0.057 0.000 1.727 261 c CB -1.055 41.369 42.510 -0.143 0.000 2.010 261 c HN 0.672 nan 8.230 nan 0.000 0.486 262 T N -0.495 114.032 114.554 -0.045 0.000 2.777 262 T HA -0.223 4.128 4.350 0.002 0.000 0.266 262 T C 1.581 176.292 174.700 0.018 0.000 1.040 262 T CA 1.388 63.474 62.100 -0.024 0.000 1.141 262 T CB -0.524 68.323 68.868 -0.035 0.000 0.868 262 T HN 0.637 nan 8.240 nan 0.000 0.444 263 Q N 0.930 120.745 119.800 0.025 0.000 2.291 263 Q HA 0.221 4.562 4.340 0.002 0.000 0.205 263 Q C 2.382 178.427 176.000 0.075 0.000 0.970 263 Q CA 1.017 56.845 55.803 0.041 0.000 0.876 263 Q CB -0.256 28.502 28.738 0.034 0.000 0.935 263 Q HN 0.747 nan 8.270 nan 0.000 0.455 264 A N -0.166 122.725 122.820 0.119 0.000 2.251 264 A HA 0.329 4.650 4.320 0.002 0.000 0.209 264 A C 1.410 179.157 177.584 0.272 0.000 1.187 264 A CA 0.709 52.865 52.037 0.199 0.000 0.823 264 A CB -0.059 19.127 19.000 0.311 0.000 0.846 264 A HN 0.416 nan 8.150 nan 0.000 0.486 265 G N -2.587 106.326 108.800 0.188 0.000 2.141 265 G HA2 0.039 4.000 3.960 0.002 0.000 0.231 265 G HA3 0.039 4.000 3.960 0.002 0.000 0.231 265 G C 0.679 175.691 174.900 0.187 0.000 0.984 265 G CA 0.358 45.564 45.100 0.177 0.000 0.660 265 G HN 1.436 nan 8.290 nan 0.000 0.525 266 G N -0.916 107.927 108.800 0.073 0.000 3.259 266 G HA2 0.891 4.852 3.960 0.002 0.000 0.178 266 G HA3 0.891 4.852 3.960 0.002 0.000 0.178 266 G C -0.410 174.358 174.900 -0.220 0.000 1.129 266 G CA 0.543 45.507 45.100 -0.228 0.000 0.816 266 G HN 1.318 nan 8.290 nan 0.000 0.634 267 Q N -1.451 118.158 119.800 -0.318 0.000 2.630 267 Q HA 0.553 4.895 4.340 0.002 0.000 0.295 267 Q C -1.268 174.623 176.000 -0.183 0.000 0.944 267 Q CA -0.948 54.744 55.803 -0.184 0.000 0.766 267 Q CB 1.315 29.991 28.738 -0.102 0.000 1.471 267 Q HN 0.410 nan 8.270 nan 0.000 0.416 268 L N 1.482 122.644 121.223 -0.101 0.000 2.483 268 L HA 0.312 4.653 4.340 0.002 0.000 0.275 268 L C 0.478 177.355 176.870 0.012 0.000 1.220 268 L CA 0.019 54.829 54.840 -0.050 0.000 0.833 268 L CB 0.413 42.466 42.059 -0.011 0.000 1.102 268 L HN 0.885 nan 8.230 nan 0.000 0.490 269 A N 2.432 125.284 122.820 0.053 0.000 2.580 269 A HA 0.140 4.461 4.320 0.002 0.000 0.244 269 A C 0.308 177.973 177.584 0.135 0.000 1.045 269 A CA 0.255 52.396 52.037 0.172 0.000 0.761 269 A CB -0.180 18.803 19.000 -0.028 0.000 0.962 269 A HN 0.645 nan 8.150 nan 0.000 0.512 270 S N 5.284 121.133 115.700 0.249 0.000 2.112 270 S HA 0.338 4.809 4.470 0.002 0.000 0.151 270 S C -2.734 172.028 174.600 0.270 0.000 1.723 270 S CA -0.833 57.489 58.200 0.202 0.000 1.263 270 S CB 0.706 63.985 63.200 0.132 0.000 1.194 270 S HN 0.722 nan 8.310 nan 0.000 0.419 271 P HA 0.161 nan 4.420 nan 0.000 0.267 271 P C -0.215 177.299 177.300 0.357 0.000 1.209 271 P CA -0.074 63.235 63.100 0.350 0.000 0.763 271 P CB 0.690 32.582 31.700 0.321 0.000 0.816 272 R N 1.346 121.940 120.500 0.158 0.000 2.472 272 R HA 0.216 4.557 4.340 0.002 0.000 0.279 272 R C 0.443 176.665 176.300 -0.130 0.000 0.953 272 R CA 0.013 56.193 56.100 0.134 0.000 1.088 272 R CB 0.396 30.724 30.300 0.047 0.000 1.197 272 R HN 0.668 nan 8.270 nan 0.000 0.536 273 S N -2.760 112.606 115.700 -0.557 0.000 2.611 273 S HA 0.424 4.895 4.470 0.002 0.000 0.268 273 S C 0.465 174.468 174.600 -0.994 0.000 1.156 273 S CA -0.450 57.266 58.200 -0.806 0.000 0.817 273 S CB 1.241 64.269 63.200 -0.287 0.000 1.122 273 S HN -0.044 nan 8.310 nan 0.000 0.466 274 A N 1.120 123.539 122.820 -0.668 0.000 1.940 274 A HA 0.244 4.565 4.320 0.002 0.000 0.219 274 A C 2.307 179.804 177.584 -0.144 0.000 1.176 274 A CA 2.267 54.138 52.037 -0.277 0.000 0.631 274 A CB -1.619 17.345 19.000 -0.061 0.000 0.814 274 A HN 1.662 nan 8.150 nan 0.000 0.446 275 A N -0.116 122.629 122.820 -0.124 0.000 1.902 275 A HA -0.171 4.150 4.320 0.002 0.000 0.217 275 A C 1.941 179.528 177.584 0.006 0.000 1.181 275 A CA 1.590 53.601 52.037 -0.042 0.000 0.623 275 A CB -0.506 18.473 19.000 -0.034 0.000 0.818 275 A HN 0.643 nan 8.150 nan 0.000 0.443 276 E N -0.615 119.586 120.200 0.001 0.000 2.106 276 E HA -0.191 4.160 4.350 0.002 0.000 0.192 276 E C 1.912 178.606 176.600 0.157 0.000 0.984 276 E CA 1.151 57.658 56.400 0.178 0.000 0.806 276 E CB -0.261 29.563 29.700 0.206 0.000 0.750 276 E HN 0.678 nan 8.360 nan 0.000 0.458 277 N N 0.841 119.565 118.700 0.040 0.000 2.166 277 N HA -0.146 4.596 4.740 0.002 0.000 0.186 277 N C 1.690 177.223 175.510 0.038 0.000 1.019 277 N CA 1.377 54.478 53.050 0.085 0.000 0.856 277 N CB -0.038 38.573 38.487 0.207 0.000 0.993 277 N HN 0.148 nan 8.380 nan 0.000 0.426 278 A N 0.197 123.037 122.820 0.033 0.000 1.898 278 A HA 0.062 4.383 4.320 0.002 0.000 0.216 278 A C 2.301 179.900 177.584 0.024 0.000 1.181 278 A CA 1.706 53.760 52.037 0.028 0.000 0.620 278 A CB -1.138 17.877 19.000 0.026 0.000 0.819 278 A HN 0.406 nan 8.150 nan 0.000 0.442 279 A N -0.375 122.479 122.820 0.056 0.000 1.877 279 A HA -0.053 4.268 4.320 0.002 0.000 0.216 279 A C 2.142 179.726 177.584 -0.001 0.000 1.186 279 A CA 1.771 53.866 52.037 0.096 0.000 0.620 279 A CB -0.647 18.501 19.000 0.246 0.000 0.822 279 A HN 0.760 nan 8.150 nan 0.000 0.443 280 L N -0.245 120.849 121.223 -0.216 0.000 2.093 280 L HA -0.167 4.175 4.340 0.002 0.000 0.208 280 L C 2.444 179.180 176.870 -0.223 0.000 1.085 280 L CA 2.531 57.067 54.840 -0.506 0.000 0.755 280 L CB -0.701 40.839 42.059 -0.864 0.000 0.904 280 L HN 0.592 nan 8.230 nan 0.000 0.435 281 Q N -0.896 118.838 119.800 -0.110 0.000 2.135 281 Q HA -0.271 4.070 4.340 0.002 0.000 0.204 281 Q C 2.148 178.131 176.000 -0.029 0.000 0.981 281 Q CA 2.019 57.798 55.803 -0.041 0.000 0.856 281 Q CB -0.093 28.651 28.738 0.009 0.000 0.902 281 Q HN 0.694 nan 8.270 nan 0.000 0.425 282 Q N -0.045 119.742 119.800 -0.021 0.000 2.096 282 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 282 Q C 2.223 178.214 176.000 -0.015 0.000 0.982 282 Q CA 1.337 57.138 55.803 -0.004 0.000 0.850 282 Q CB -0.097 28.650 28.738 0.015 0.000 0.901 282 Q HN 0.439 nan 8.270 nan 0.000 0.422 283 L N -0.175 121.026 121.223 -0.036 0.000 2.056 283 L HA -0.155 4.186 4.340 0.002 0.000 0.207 283 L C 2.372 179.212 176.870 -0.050 0.000 1.078 283 L CA 0.624 55.438 54.840 -0.043 0.000 0.749 283 L CB -0.407 41.618 42.059 -0.057 0.000 0.901 283 L HN 0.089 nan 8.230 nan 0.000 0.433 284 V N -0.635 119.243 119.914 -0.059 0.000 2.295 284 V HA -0.254 3.867 4.120 0.002 0.000 0.246 284 V C 2.437 178.521 176.094 -0.017 0.000 1.049 284 V CA 1.542 63.815 62.300 -0.044 0.000 1.024 284 V CB -0.260 31.539 31.823 -0.041 0.000 0.648 284 V HN 0.182 nan 8.190 nan 0.000 0.447 285 V N 0.230 120.140 119.914 -0.008 0.000 2.343 285 V HA -0.272 3.850 4.120 0.002 0.000 0.247 285 V C 2.710 178.803 176.094 -0.003 0.000 1.051 285 V CA 2.057 64.358 62.300 0.003 0.000 1.036 285 V CB -1.125 30.703 31.823 0.008 0.000 0.654 285 V HN 0.566 nan 8.190 nan 0.000 0.451 286 A N -0.198 122.616 122.820 -0.009 0.000 1.883 286 A HA -0.204 4.117 4.320 0.002 0.000 0.217 286 A C 2.148 179.721 177.584 -0.019 0.000 1.186 286 A CA 1.739 53.769 52.037 -0.013 0.000 0.624 286 A CB -0.352 18.636 19.000 -0.020 0.000 0.822 286 A HN 0.440 nan 8.150 nan 0.000 0.444 287 K N -0.917 119.467 120.400 -0.025 0.000 2.426 287 K HA 0.004 4.325 4.320 0.002 0.000 0.193 287 K C 0.435 177.027 176.600 -0.013 0.000 1.028 287 K CA 0.519 56.791 56.287 -0.025 0.000 1.047 287 K CB -0.549 31.930 32.500 -0.036 0.000 0.821 287 K HN 0.537 nan 8.250 nan 0.000 0.513 288 N N 2.196 120.891 118.700 -0.008 0.000 2.725 288 N HA -0.171 4.571 4.740 0.002 0.000 0.251 288 N C -1.458 174.054 175.510 0.002 0.000 1.031 288 N CA 0.604 53.655 53.050 0.000 0.000 0.720 288 N CB -0.610 37.877 38.487 0.001 0.000 0.930 288 N HN 0.129 nan 8.380 nan 0.000 0.543 289 E N -0.592 119.605 120.200 -0.005 0.000 2.274 289 E HA 0.494 4.845 4.350 0.002 0.000 0.269 289 E C -0.348 176.237 176.600 -0.025 0.000 0.891 289 E CA -0.416 55.978 56.400 -0.011 0.000 0.784 289 E CB 1.278 30.966 29.700 -0.019 0.000 1.225 289 E HN 0.390 nan 8.360 nan 0.000 0.412 290 A N 2.132 124.947 122.820 -0.010 0.000 2.483 290 A HA 0.538 4.859 4.320 0.002 0.000 0.238 290 A C 0.103 177.595 177.584 -0.153 0.000 1.070 290 A CA 0.430 52.440 52.037 -0.044 0.000 0.770 290 A CB 0.336 19.344 19.000 0.014 0.000 1.008 290 A HN 0.600 nan 8.150 nan 0.000 0.497 291 A N 1.151 123.856 122.820 -0.191 0.000 2.384 291 A HA 0.779 5.100 4.320 0.002 0.000 0.312 291 A C -0.725 176.722 177.584 -0.228 0.000 1.113 291 A CA -0.560 51.357 52.037 -0.200 0.000 0.779 291 A CB 0.561 19.479 19.000 -0.137 0.000 1.307 291 A HN 0.652 nan 8.150 nan 0.000 0.436 292 F N 0.494 120.400 119.950 -0.073 0.000 2.375 292 F HA 0.509 5.037 4.527 0.002 0.000 0.333 292 F C 0.555 176.296 175.800 -0.098 0.000 1.104 292 F CA -0.238 57.736 58.000 -0.044 0.000 1.149 292 F CB 0.900 39.967 39.000 0.111 0.000 1.190 292 F HN 0.350 nan 8.300 nan 0.000 0.533 293 L N 1.254 122.538 121.223 0.103 0.000 2.376 293 L HA 0.328 4.669 4.340 0.002 0.000 0.267 293 L C 1.247 178.180 176.870 0.105 0.000 1.035 293 L CA -0.440 54.356 54.840 -0.074 0.000 0.800 293 L CB 1.497 43.306 42.059 -0.418 0.000 1.290 293 L HN 0.697 nan 8.230 nan 0.000 0.462 294 S N -0.586 115.170 115.700 0.094 0.000 2.470 294 S HA 0.056 4.528 4.470 0.002 0.000 0.225 294 S C 0.631 175.359 174.600 0.214 0.000 1.006 294 S CA -0.013 58.311 58.200 0.207 0.000 0.934 294 S CB -0.128 63.166 63.200 0.157 0.000 0.778 294 S HN 0.421 nan 8.310 nan 0.000 0.517 295 M N 2.948 122.599 119.600 0.085 0.000 2.238 295 M HA 0.454 4.935 4.480 0.002 0.000 0.347 295 M C 0.378 176.729 176.300 0.085 0.000 1.173 295 M CA 0.364 55.700 55.300 0.061 0.000 1.147 295 M CB 1.037 33.618 32.600 -0.031 0.000 1.547 295 M HN 0.408 nan 8.290 nan 0.000 0.455 296 T N -2.420 112.178 114.554 0.074 0.000 2.843 296 T HA 0.602 4.953 4.350 0.002 0.000 0.302 296 T C -0.987 173.515 174.700 -0.331 0.000 1.232 296 T CA -0.938 61.123 62.100 -0.065 0.000 1.009 296 T CB 1.603 70.305 68.868 -0.276 0.000 1.254 296 T HN 0.754 nan 8.240 nan 0.000 0.504 297 D N 0.060 120.026 120.400 -0.723 0.000 2.788 297 D HA 0.240 4.881 4.640 0.002 0.000 0.289 297 D C 0.845 176.894 176.300 -0.417 0.000 1.340 297 D CA -0.495 53.048 54.000 -0.762 0.000 0.831 297 D CB 0.059 40.029 40.800 -1.383 0.000 1.103 297 D HN 0.352 nan 8.370 nan 0.000 0.476 298 S N 0.360 115.888 115.700 -0.286 0.000 2.423 298 S HA -0.129 4.342 4.470 0.002 0.000 0.231 298 S C 1.652 176.171 174.600 -0.135 0.000 1.014 298 S CA 0.813 58.903 58.200 -0.184 0.000 0.965 298 S CB 0.254 63.369 63.200 -0.142 0.000 0.785 298 S HN 0.420 nan 8.310 nan 0.000 0.495 299 K N 0.846 121.169 120.400 -0.129 0.000 2.005 299 K HA 0.014 4.335 4.320 0.002 0.000 0.206 299 K C -0.252 176.291 176.600 -0.095 0.000 1.044 299 K CA 1.013 57.247 56.287 -0.088 0.000 0.942 299 K CB 0.134 32.594 32.500 -0.066 0.000 0.727 299 K HN 0.150 nan 8.250 nan 0.000 0.439 300 T N 1.819 116.300 114.554 -0.122 0.000 2.864 300 T HA 0.113 4.464 4.350 0.002 0.000 0.310 300 T C -1.319 173.284 174.700 -0.161 0.000 1.040 300 T CA -0.602 61.431 62.100 -0.112 0.000 0.977 300 T CB 1.481 70.300 68.868 -0.081 0.000 0.976 300 T HN 0.150 nan 8.240 nan 0.000 0.459 301 E N 2.056 122.168 120.200 -0.146 0.000 2.529 301 E HA 0.308 4.659 4.350 0.002 0.000 0.259 301 E C 1.381 177.895 176.600 -0.143 0.000 0.966 301 E CA 1.596 57.897 56.400 -0.165 0.000 0.937 301 E CB -0.285 29.350 29.700 -0.108 0.000 0.923 301 E HN 0.891 nan 8.360 nan 0.000 0.468 302 G N 4.133 112.828 108.800 -0.174 0.000 2.175 302 G HA2 -0.310 3.651 3.960 0.002 0.000 0.244 302 G HA3 -0.310 3.651 3.960 0.002 0.000 0.244 302 G C 0.178 175.058 174.900 -0.034 0.000 0.982 302 G CA 0.392 45.448 45.100 -0.073 0.000 0.641 302 G HN 0.602 nan 8.290 nan 0.000 0.527 303 K N 0.432 120.750 120.400 -0.137 0.000 2.572 303 K HA 0.606 4.927 4.320 0.002 0.000 0.244 303 K C -0.749 175.765 176.600 -0.143 0.000 0.965 303 K CA -0.916 55.343 56.287 -0.048 0.000 0.943 303 K CB 0.261 32.735 32.500 -0.044 0.000 1.154 303 K HN -0.039 nan 8.250 nan 0.000 0.447 304 F N 1.960 121.933 119.950 0.038 0.000 2.399 304 F HA 0.242 4.770 4.527 0.002 0.000 0.342 304 F C 1.141 176.903 175.800 -0.065 0.000 1.106 304 F CA 0.290 58.306 58.000 0.027 0.000 1.196 304 F CB 1.550 40.648 39.000 0.164 0.000 1.163 304 F HN 0.460 nan 8.300 nan 0.000 0.547 305 T N -0.518 114.038 114.554 0.004 0.000 2.883 305 T HA 0.574 4.925 4.350 0.002 0.000 0.296 305 T C -0.924 173.700 174.700 -0.126 0.000 1.117 305 T CA -0.898 61.141 62.100 -0.102 0.000 1.006 305 T CB 1.048 69.901 68.868 -0.025 0.000 1.191 305 T HN 0.239 nan 8.240 nan 0.000 0.508 306 Y N 0.884 121.242 120.300 0.097 0.000 2.289 306 Y HA 0.355 4.906 4.550 0.002 0.000 0.332 306 Y C -1.310 174.628 175.900 0.064 0.000 1.324 306 Y CA -1.846 56.302 58.100 0.079 0.000 1.478 306 Y CB -0.102 38.400 38.460 0.070 0.000 1.378 306 Y HN 0.443 nan 8.280 nan 0.000 0.558 307 P HA -0.173 nan 4.420 nan 0.000 0.218 307 P C 1.298 178.665 177.300 0.111 0.000 1.146 307 P CA 2.467 65.652 63.100 0.142 0.000 0.813 307 P CB -0.061 31.704 31.700 0.108 0.000 0.778 308 T N -5.510 109.121 114.554 0.129 0.000 2.951 308 T HA 0.138 4.490 4.350 0.002 0.000 0.268 308 T C 1.675 176.429 174.700 0.091 0.000 1.073 308 T CA 1.222 63.378 62.100 0.093 0.000 1.134 308 T CB -0.722 68.197 68.868 0.085 0.000 0.884 308 T HN 0.242 nan 8.240 nan 0.000 0.479 309 G N 1.551 110.420 108.800 0.116 0.000 2.255 309 G HA2 -0.169 3.792 3.960 0.002 0.000 0.196 309 G HA3 -0.169 3.792 3.960 0.002 0.000 0.196 309 G C -0.129 174.828 174.900 0.096 0.000 0.998 309 G CA -0.122 45.026 45.100 0.081 0.000 0.656 309 G HN 0.881 nan 8.290 nan 0.000 0.490 310 E N 1.464 121.760 120.200 0.160 0.000 2.404 310 E HA 0.595 4.946 4.350 0.002 0.000 0.261 310 E C 0.175 176.871 176.600 0.160 0.000 1.074 310 E CA 0.056 56.568 56.400 0.187 0.000 0.917 310 E CB 0.815 30.672 29.700 0.262 0.000 0.965 310 E HN 0.116 nan 8.360 nan 0.000 0.433 311 S N 1.467 117.239 115.700 0.120 0.000 2.603 311 S HA 0.159 4.631 4.470 0.002 0.000 0.268 311 S C 0.471 175.103 174.600 0.053 0.000 1.317 311 S CA -0.758 57.476 58.200 0.057 0.000 1.012 311 S CB 0.320 63.566 63.200 0.076 0.000 0.926 311 S HN 0.337 nan 8.310 nan 0.000 0.539 312 L N 2.007 123.197 121.223 -0.056 0.000 2.485 312 L HA 0.064 4.405 4.340 0.002 0.000 0.275 312 L C 1.263 178.261 176.870 0.212 0.000 1.207 312 L CA -0.231 54.595 54.840 -0.024 0.000 0.855 312 L CB 0.255 42.327 42.059 0.022 0.000 1.114 312 L HN 0.651 nan 8.230 nan 0.000 0.485 313 V N 0.260 120.401 119.914 0.377 0.000 3.528 313 V HA 0.250 4.371 4.120 0.002 0.000 0.294 313 V C -0.264 176.014 176.094 0.307 0.000 1.404 313 V CA -0.115 62.362 62.300 0.295 0.000 1.065 313 V CB -0.336 31.654 31.823 0.280 0.000 0.904 313 V HN 0.700 nan 8.190 nan 0.000 0.435 314 Y N 0.692 121.094 120.300 0.170 0.000 2.558 314 Y HA 0.688 5.239 4.550 0.002 0.000 0.333 314 Y C -0.915 174.966 175.900 -0.031 0.000 1.125 314 Y CA -0.116 58.023 58.100 0.065 0.000 1.039 314 Y CB 1.815 40.334 38.460 0.098 0.000 1.331 314 Y HN 0.264 nan 8.280 nan 0.000 0.456 315 S N 3.054 117.932 115.700 -1.371 0.000 2.547 315 S HA 0.482 4.953 4.470 0.002 0.000 0.270 315 S C -1.694 171.658 174.600 -2.081 0.000 1.150 315 S CA -0.867 56.298 58.200 -1.725 0.000 0.850 315 S CB 1.825 64.497 63.200 -0.880 0.000 1.118 315 S HN 0.726 nan 8.310 nan 0.000 0.461 316 N N 0.341 117.498 118.700 -2.571 0.000 2.628 316 N HA 0.313 5.054 4.740 0.002 0.000 0.299 316 N C -1.590 173.274 175.510 -1.076 0.000 1.834 316 N CA -0.533 51.585 53.050 -1.554 0.000 0.871 316 N CB 0.120 37.832 38.487 -1.292 0.000 1.377 316 N HN 0.722 nan 8.380 nan 0.000 0.493 317 W N 1.551 122.469 121.300 -0.637 0.000 2.231 317 W HA 0.360 5.021 4.660 0.002 0.000 0.341 317 W C 1.134 177.570 176.519 -0.139 0.000 1.298 317 W CA -0.680 56.516 57.345 -0.248 0.000 1.266 317 W CB 0.488 29.841 29.460 -0.179 0.000 1.172 317 W HN 0.151 nan 8.180 nan 0.000 0.568 318 A N 4.491 127.475 122.820 0.274 0.000 2.332 318 A HA 0.411 4.732 4.320 0.002 0.000 0.258 318 A C -2.227 175.440 177.584 0.139 0.000 1.087 318 A CA -1.423 50.731 52.037 0.196 0.000 0.802 318 A CB -0.449 18.725 19.000 0.290 0.000 1.042 318 A HN 0.420 nan 8.150 nan 0.000 0.489 319 P HA 0.201 nan 4.420 nan 0.000 0.261 319 P C 0.985 178.301 177.300 0.027 0.000 1.183 319 P CA 2.108 65.233 63.100 0.041 0.000 0.761 319 P CB 0.424 32.139 31.700 0.026 0.000 0.785 320 G N 1.615 110.410 108.800 -0.008 0.000 2.199 320 G HA2 -0.200 3.761 3.960 0.002 0.000 0.254 320 G HA3 -0.200 3.761 3.960 0.002 0.000 0.254 320 G C 0.123 174.976 174.900 -0.079 0.000 0.982 320 G CA -0.230 44.849 45.100 -0.035 0.000 0.632 320 G HN 0.514 nan 8.290 nan 0.000 0.529 321 E N 1.462 121.613 120.200 -0.082 0.000 2.248 321 E HA 0.483 4.834 4.350 0.002 0.000 0.272 321 E C -2.295 173.922 176.600 -0.638 0.000 1.008 321 E CA -1.913 54.362 56.400 -0.209 0.000 0.856 321 E CB 1.545 31.263 29.700 0.029 0.000 1.120 321 E HN 0.286 nan 8.360 nan 0.000 0.397 322 P HA 0.137 nan 4.420 nan 0.000 0.279 322 P C -0.066 177.044 177.300 -0.317 0.000 1.239 322 P CA -0.283 62.361 63.100 -0.760 0.000 0.789 322 P CB 0.646 31.707 31.700 -1.064 0.000 0.933 323 N N 0.688 119.296 118.700 -0.153 0.000 2.170 323 N HA -0.008 4.733 4.740 0.002 0.000 0.222 323 N C 0.051 175.542 175.510 -0.032 0.000 1.218 323 N CA -0.285 52.718 53.050 -0.079 0.000 0.889 323 N CB -0.757 37.700 38.487 -0.050 0.000 1.083 323 N HN 0.245 nan 8.380 nan 0.000 0.520 324 D N 0.966 121.362 120.400 -0.007 0.000 2.720 324 D HA -0.244 4.397 4.640 0.002 0.000 0.229 324 D C -0.876 175.430 176.300 0.010 0.000 1.198 324 D CA 0.694 54.703 54.000 0.015 0.000 0.639 324 D CB -1.121 39.678 40.800 -0.002 0.000 1.003 324 D HN 0.385 nan 8.370 nan 0.000 0.411 325 D N -0.153 120.258 120.400 0.019 0.000 2.533 325 D HA 0.329 4.970 4.640 0.002 0.000 0.236 325 D C 1.714 178.025 176.300 0.019 0.000 1.137 325 D CA 1.756 55.767 54.000 0.019 0.000 0.867 325 D CB 0.131 40.950 40.800 0.031 0.000 1.170 325 D HN 0.542 nan 8.370 nan 0.000 0.474 326 G N 2.564 111.371 108.800 0.012 0.000 2.175 326 G HA2 -0.225 3.736 3.960 0.002 0.000 0.265 326 G HA3 -0.225 3.736 3.960 0.002 0.000 0.265 326 G C 1.038 175.942 174.900 0.006 0.000 0.979 326 G CA 0.586 45.692 45.100 0.010 0.000 0.663 326 G HN 1.587 nan 8.290 nan 0.000 0.533 327 G N -1.269 107.532 108.800 0.002 0.000 2.198 327 G HA2 0.108 4.070 3.960 0.002 0.000 0.260 327 G HA3 0.108 4.070 3.960 0.002 0.000 0.260 327 G C 0.624 175.520 174.900 -0.006 0.000 1.025 327 G CA 1.516 46.613 45.100 -0.006 0.000 0.769 327 G HN 2.420 nan 8.290 nan 0.000 0.507 328 S N -1.479 114.223 115.700 0.004 0.000 2.801 328 S HA 0.458 4.930 4.470 0.002 0.000 0.236 328 S C -0.441 174.169 174.600 0.018 0.000 0.852 328 S CA -0.385 57.817 58.200 0.004 0.000 1.089 328 S CB 0.506 63.711 63.200 0.008 0.000 1.376 328 S HN 0.420 nan 8.310 nan 0.000 0.470 329 E N 1.136 121.353 120.200 0.029 0.000 2.183 329 E HA 0.319 4.670 4.350 0.002 0.000 0.250 329 E C -0.905 175.743 176.600 0.080 0.000 0.901 329 E CA -0.472 55.967 56.400 0.065 0.000 0.741 329 E CB 1.071 30.825 29.700 0.091 0.000 1.182 329 E HN 0.175 nan 8.360 nan 0.000 0.425 330 D N 0.896 121.307 120.400 0.018 0.000 2.398 330 D HA 0.088 4.730 4.640 0.002 0.000 0.210 330 D C 0.139 176.431 176.300 -0.013 0.000 1.094 330 D CA 0.112 54.081 54.000 -0.051 0.000 0.839 330 D CB 0.393 41.094 40.800 -0.165 0.000 0.963 330 D HN 0.256 nan 8.370 nan 0.000 0.506 331 c N -0.065 118.533 118.600 -0.004 0.000 2.451 331 c HA 0.741 5.313 4.570 0.002 0.000 0.391 331 c C 0.083 174.270 174.090 0.161 0.000 1.286 331 c CA -0.651 55.617 56.329 -0.102 0.000 1.935 331 c CB 2.022 44.300 42.510 -0.387 0.000 2.188 331 c HN -0.083 nan 8.230 nan 0.000 0.523 332 V N 1.385 121.372 119.914 0.121 0.000 2.638 332 V HA 0.469 4.590 4.120 0.002 0.000 0.306 332 V C -0.509 175.576 176.094 -0.014 0.000 1.052 332 V CA -0.446 61.867 62.300 0.022 0.000 0.885 332 V CB 1.646 33.319 31.823 -0.251 0.000 0.999 332 V HN 0.986 nan 8.190 nan 0.000 0.424 333 E N 4.727 124.822 120.200 -0.175 0.000 2.207 333 E HA 0.749 5.100 4.350 0.002 0.000 0.270 333 E C -1.183 175.104 176.600 -0.521 0.000 0.927 333 E CA -0.808 55.382 56.400 -0.350 0.000 0.799 333 E CB 3.149 32.603 29.700 -0.409 0.000 1.172 333 E HN 0.645 nan 8.360 nan 0.000 0.404 334 I N 3.268 123.568 120.570 -0.450 0.000 2.378 334 I HA 0.352 4.523 4.170 0.002 0.000 0.291 334 I C -1.192 174.785 176.117 -0.232 0.000 0.992 334 I CA -0.934 60.163 61.300 -0.339 0.000 1.154 334 I CB 0.500 38.363 38.000 -0.227 0.000 1.315 334 I HN 0.528 nan 8.210 nan 0.000 0.448 335 F N 3.710 123.679 119.950 0.033 0.000 2.352 335 F HA 0.239 4.767 4.527 0.002 0.000 0.304 335 F C 2.117 177.919 175.800 0.005 0.000 1.215 335 F CA -0.367 57.639 58.000 0.010 0.000 1.121 335 F CB 0.322 39.338 39.000 0.028 0.000 1.329 335 F HN 0.571 nan 8.300 nan 0.000 0.528 336 T N -2.375 112.317 114.554 0.230 0.000 2.929 336 T HA -0.185 4.166 4.350 0.002 0.000 0.271 336 T C 1.069 175.828 174.700 0.099 0.000 1.085 336 T CA 1.291 63.455 62.100 0.108 0.000 1.125 336 T CB -0.709 68.195 68.868 0.061 0.000 0.874 336 T HN 0.562 nan 8.240 nan 0.000 0.494 337 N N 1.358 120.141 118.700 0.138 0.000 2.398 337 N HA 0.250 4.991 4.740 0.002 0.000 0.188 337 N C 1.548 177.130 175.510 0.119 0.000 1.122 337 N CA 0.564 53.676 53.050 0.104 0.000 0.866 337 N CB -0.506 38.032 38.487 0.085 0.000 0.970 337 N HN 0.597 nan 8.380 nan 0.000 0.462 338 G N -0.649 108.240 108.800 0.150 0.000 2.205 338 G HA2 -0.297 3.664 3.960 0.002 0.000 0.261 338 G HA3 -0.297 3.664 3.960 0.002 0.000 0.261 338 G C -0.056 174.956 174.900 0.186 0.000 0.980 338 G CA 0.291 45.477 45.100 0.143 0.000 0.632 338 G HN 0.364 nan 8.290 nan 0.000 0.533 339 K N -0.095 120.434 120.400 0.214 0.000 2.202 339 K HA 0.394 4.716 4.320 0.002 0.000 0.264 339 K C 0.080 176.844 176.600 0.272 0.000 1.010 339 K CA -0.372 56.029 56.287 0.190 0.000 0.940 339 K CB 0.578 33.227 32.500 0.248 0.000 0.983 339 K HN 0.239 nan 8.250 nan 0.000 0.475 340 W N 0.676 121.896 121.300 -0.134 0.000 2.516 340 W HA 0.342 5.003 4.660 0.002 0.000 0.343 340 W C 0.393 176.895 176.519 -0.028 0.000 1.094 340 W CA -0.810 56.370 57.345 -0.275 0.000 1.250 340 W CB 0.064 29.183 29.460 -0.569 0.000 1.308 340 W HN 0.512 nan 8.180 nan 0.000 0.588 341 N N 1.525 120.289 118.700 0.107 0.000 2.369 341 N HA 0.124 4.865 4.740 0.002 0.000 0.287 341 N C -1.474 174.151 175.510 0.192 0.000 1.067 341 N CA -0.466 52.702 53.050 0.196 0.000 0.888 341 N CB 1.222 39.755 38.487 0.076 0.000 1.616 341 N HN 0.337 nan 8.380 nan 0.000 0.482 342 D N 1.609 122.148 120.400 0.232 0.000 2.389 342 D HA 0.345 4.986 4.640 0.002 0.000 0.247 342 D C -0.190 176.198 176.300 0.147 0.000 1.128 342 D CA 0.031 54.146 54.000 0.191 0.000 0.884 342 D CB 1.349 42.249 40.800 0.167 0.000 1.194 342 D HN 0.450 nan 8.370 nan 0.000 0.441 343 R N 0.475 121.072 120.500 0.162 0.000 2.799 343 R HA 0.637 4.978 4.340 0.002 0.000 0.270 343 R C -1.313 175.088 176.300 0.168 0.000 1.010 343 R CA -0.782 55.408 56.100 0.150 0.000 0.916 343 R CB 1.693 32.070 30.300 0.128 0.000 1.228 343 R HN 0.546 nan 8.270 nan 0.000 0.469 344 A N 1.395 124.301 122.820 0.142 0.000 2.548 344 A HA 0.087 4.409 4.320 0.002 0.000 0.247 344 A C 0.968 178.662 177.584 0.184 0.000 1.067 344 A CA 0.001 52.111 52.037 0.121 0.000 0.757 344 A CB -0.435 18.625 19.000 0.100 0.000 0.996 344 A HN 0.951 nan 8.150 nan 0.000 0.504 345 c N 2.392 121.037 118.600 0.075 0.000 2.409 345 c HA -0.056 4.515 4.570 0.002 0.000 0.284 345 c C 2.531 176.703 174.090 0.137 0.000 1.354 345 c CA 1.072 57.401 56.329 -0.001 0.000 1.787 345 c CB -1.411 41.009 42.510 -0.150 0.000 1.900 345 c HN 0.996 nan 8.230 nan 0.000 0.520 346 G N 0.059 108.946 108.800 0.145 0.000 2.650 346 G HA2 -0.014 3.948 3.960 0.002 0.000 0.214 346 G HA3 -0.014 3.948 3.960 0.002 0.000 0.214 346 G C 0.571 175.592 174.900 0.201 0.000 1.136 346 G CA 0.204 45.393 45.100 0.147 0.000 0.789 346 G HN 0.467 nan 8.290 nan 0.000 0.536 347 E N 0.743 121.108 120.200 0.275 0.000 2.390 347 E HA 0.221 4.573 4.350 0.002 0.000 0.261 347 E C -0.087 176.697 176.600 0.306 0.000 1.076 347 E CA 0.110 56.651 56.400 0.234 0.000 0.905 347 E CB 0.886 30.690 29.700 0.173 0.000 0.984 347 E HN 0.221 nan 8.360 nan 0.000 0.427 348 K N 2.653 123.149 120.400 0.161 0.000 2.211 348 K HA 0.393 4.714 4.320 0.002 0.000 0.275 348 K C 0.208 176.803 176.600 -0.007 0.000 1.024 348 K CA -0.626 55.754 56.287 0.156 0.000 0.887 348 K CB 1.243 33.811 32.500 0.114 0.000 1.084 348 K HN 0.117 nan 8.250 nan 0.000 0.463 349 R N 1.504 121.969 120.500 -0.058 0.000 2.836 349 R HA 0.342 4.683 4.340 0.002 0.000 0.269 349 R C -0.809 175.454 176.300 -0.061 0.000 1.010 349 R CA -1.375 54.566 56.100 -0.263 0.000 0.930 349 R CB 0.891 30.637 30.300 -0.924 0.000 1.218 349 R HN 0.432 nan 8.270 nan 0.000 0.473 350 L N 1.442 122.612 121.223 -0.088 0.000 2.540 350 L HA 0.044 4.385 4.340 0.002 0.000 0.276 350 L C -0.525 176.324 176.870 -0.035 0.000 1.212 350 L CA 0.372 55.181 54.840 -0.052 0.000 0.893 350 L CB 0.516 42.529 42.059 -0.076 0.000 1.138 350 L HN 0.259 nan 8.230 nan 0.000 0.491 351 V N 6.543 126.414 119.914 -0.072 0.000 2.408 351 V HA 0.329 4.450 4.120 0.002 0.000 0.267 351 V C -0.101 175.923 176.094 -0.117 0.000 1.047 351 V CA -0.368 61.886 62.300 -0.078 0.000 0.937 351 V CB 1.071 32.798 31.823 -0.159 0.000 0.999 351 V HN 0.543 nan 8.190 nan 0.000 0.472 352 V N 4.877 124.757 119.914 -0.057 0.000 2.524 352 V HA 0.411 4.532 4.120 0.002 0.000 0.297 352 V C -0.151 175.937 176.094 -0.010 0.000 1.035 352 V CA -0.488 61.789 62.300 -0.039 0.000 0.867 352 V CB 1.682 33.465 31.823 -0.066 0.000 1.004 352 V HN 0.965 nan 8.190 nan 0.000 0.426 353 c N 3.597 122.193 118.600 -0.007 0.000 2.401 353 c HA 0.825 5.396 4.570 0.002 0.000 0.356 353 c C 0.159 174.155 174.090 -0.157 0.000 1.192 353 c CA -0.731 55.507 56.329 -0.152 0.000 2.028 353 c CB 1.356 43.667 42.510 -0.331 0.000 2.344 353 c HN 1.013 nan 8.230 nan 0.000 0.525 354 E N 0.265 120.222 120.200 -0.405 0.000 2.256 354 E HA 0.799 5.150 4.350 0.002 0.000 0.267 354 E C -1.681 174.500 176.600 -0.697 0.000 0.892 354 E CA -0.355 55.822 56.400 -0.371 0.000 0.775 354 E CB 1.428 30.972 29.700 -0.260 0.000 1.207 354 E HN 0.532 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.882 119.950 -0.114 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574