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 3dbz_1_B DATA FIRST_RESID 201 DATA SEQUENCE GSDVASLRQQ VEALQGQVQH LQAAFSQYKK VELFPNGQSV GEKIFKTAGF DATA SEQUENCE VKPFTEAQLL cTQAGGQLAS PRSAAENAAL QQLVVAKNEA AFLSMTDSKT DATA SEQUENCE EGKFTYPTGE SLVYSNWAPG EPNDDGGSED cVEIFTNGKW NDRAcGEKRL DATA SEQUENCE VVcEF 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 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 201 G C 0.000 174.899 174.900 -0.001 0.000 0.946 201 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 202 S N 1.982 117.681 115.700 -0.001 0.000 2.994 202 S HA 0.225 4.696 4.470 0.001 0.000 0.247 202 S C 0.653 175.252 174.600 -0.001 0.000 1.323 202 S CA 0.141 58.341 58.200 -0.001 0.000 1.246 202 S CB 0.245 63.444 63.200 -0.001 0.000 0.994 202 S HN 0.482 nan 8.310 nan 0.000 0.484 203 D N 0.873 121.273 120.400 -0.001 0.000 2.367 203 D HA 0.002 4.643 4.640 0.001 0.000 0.207 203 D C 1.533 177.832 176.300 -0.001 0.000 1.034 203 D CA 0.380 54.379 54.000 -0.002 0.000 0.861 203 D CB 0.430 41.229 40.800 -0.002 0.000 0.943 203 D HN 0.273 nan 8.370 nan 0.000 0.515 204 V N 1.347 121.260 119.914 -0.001 0.000 2.720 204 V HA -0.178 3.943 4.120 0.001 0.000 0.256 204 V C 2.698 178.792 176.094 -0.001 0.000 1.082 204 V CA 1.503 63.802 62.300 -0.001 0.000 1.101 204 V CB -0.754 31.069 31.823 -0.001 0.000 0.693 204 V HN 0.226 nan 8.190 nan 0.000 0.479 205 A N 1.033 123.852 122.820 -0.001 0.000 1.897 205 A HA -0.159 4.161 4.320 0.001 0.000 0.215 205 A C 2.560 180.144 177.584 -0.001 0.000 1.181 205 A CA 1.948 53.984 52.037 -0.001 0.000 0.620 205 A CB -0.649 18.350 19.000 -0.001 0.000 0.821 205 A HN 0.667 nan 8.150 nan 0.000 0.443 206 S N 0.076 115.775 115.700 -0.002 0.000 2.368 206 S HA -0.049 4.421 4.470 0.001 0.000 0.224 206 S C 1.876 176.475 174.600 -0.002 0.000 1.029 206 S CA 1.347 59.546 58.200 -0.002 0.000 0.988 206 S CB -0.710 62.489 63.200 -0.003 0.000 0.838 206 S HN 0.415 nan 8.310 nan 0.000 0.462 207 L N 0.640 121.862 121.223 -0.002 0.000 2.141 207 L HA 0.030 4.370 4.340 0.001 0.000 0.209 207 L C 3.048 179.917 176.870 -0.001 0.000 1.094 207 L CA 1.196 56.035 54.840 -0.002 0.000 0.763 207 L CB -0.404 41.654 42.059 -0.002 0.000 0.908 207 L HN 0.289 nan 8.230 nan 0.000 0.437 208 R N 0.469 120.969 120.500 -0.001 0.000 2.070 208 R HA -0.212 4.128 4.340 0.001 0.000 0.233 208 R C 2.302 178.602 176.300 -0.000 0.000 1.137 208 R CA 1.787 57.886 56.100 -0.000 0.000 0.945 208 R CB -0.528 29.772 30.300 -0.000 0.000 0.845 208 R HN 0.334 nan 8.270 nan 0.000 0.430 209 Q N 0.052 119.851 119.800 -0.001 0.000 2.077 209 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 209 Q C 2.001 178.000 176.000 -0.002 0.000 0.989 209 Q CA 2.160 57.962 55.803 -0.002 0.000 0.853 209 Q CB -0.059 28.678 28.738 -0.002 0.000 0.907 209 Q HN 0.566 nan 8.270 nan 0.000 0.418 210 Q N -0.569 119.230 119.800 -0.002 0.000 2.096 210 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 210 Q C 2.196 178.195 176.000 -0.001 0.000 0.982 210 Q CA 1.741 57.543 55.803 -0.003 0.000 0.850 210 Q CB 0.001 28.737 28.738 -0.003 0.000 0.901 210 Q HN 0.281 nan 8.270 nan 0.000 0.422 211 V N 1.410 121.324 119.914 -0.000 0.000 2.358 211 V HA -0.234 3.887 4.120 0.001 0.000 0.246 211 V C 1.888 177.984 176.094 0.003 0.000 1.047 211 V CA 1.917 64.218 62.300 0.001 0.000 1.035 211 V CB -0.520 31.304 31.823 0.001 0.000 0.658 211 V HN 0.358 nan 8.190 nan 0.000 0.452 212 E N 0.595 120.797 120.200 0.002 0.000 2.110 212 E HA -0.170 4.181 4.350 0.001 0.000 0.193 212 E C 2.301 178.904 176.600 0.004 0.000 0.988 212 E CA 1.268 57.670 56.400 0.004 0.000 0.804 212 E CB -0.318 29.383 29.700 0.002 0.000 0.745 212 E HN 0.613 nan 8.360 nan 0.000 0.458 213 A N 1.270 124.091 122.820 0.001 0.000 1.898 213 A HA -0.113 4.208 4.320 0.001 0.000 0.216 213 A C 2.200 179.786 177.584 0.003 0.000 1.181 213 A CA 0.847 52.884 52.037 -0.000 0.000 0.620 213 A CB -0.572 18.426 19.000 -0.004 0.000 0.819 213 A HN 0.114 nan 8.150 nan 0.000 0.442 214 L N -0.754 120.471 121.223 0.004 0.000 2.042 214 L HA -0.279 4.062 4.340 0.001 0.000 0.210 214 L C 2.892 179.771 176.870 0.014 0.000 1.076 214 L CA 1.654 56.498 54.840 0.007 0.000 0.749 214 L CB -0.575 41.486 42.059 0.004 0.000 0.893 214 L HN 0.485 nan 8.230 nan 0.000 0.432 215 Q N -0.476 119.332 119.800 0.013 0.000 2.096 215 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 215 Q C 2.282 178.298 176.000 0.027 0.000 0.982 215 Q CA 1.559 57.373 55.803 0.018 0.000 0.850 215 Q CB -0.408 28.338 28.738 0.014 0.000 0.901 215 Q HN 0.625 nan 8.270 nan 0.000 0.422 216 G N 0.318 109.133 108.800 0.025 0.000 2.408 216 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 216 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 216 G C 1.199 176.133 174.900 0.057 0.000 1.150 216 G CA 0.380 45.501 45.100 0.035 0.000 0.776 216 G HN 0.283 nan 8.290 nan 0.000 0.542 217 Q N -0.212 119.614 119.800 0.043 0.000 2.119 217 Q HA -0.016 4.324 4.340 0.001 0.000 0.201 217 Q C 2.799 178.853 176.000 0.089 0.000 0.972 217 Q CA 1.082 56.922 55.803 0.061 0.000 0.847 217 Q CB -0.120 28.635 28.738 0.027 0.000 0.903 217 Q HN 0.392 nan 8.270 nan 0.000 0.433 218 V N 0.908 120.856 119.914 0.056 0.000 2.427 218 V HA -0.268 3.852 4.120 0.001 0.000 0.248 218 V C 2.266 178.393 176.094 0.055 0.000 1.051 218 V CA 1.913 64.240 62.300 0.045 0.000 1.048 218 V CB -0.521 31.319 31.823 0.028 0.000 0.666 218 V HN 0.389 nan 8.190 nan 0.000 0.456 219 Q N -0.274 119.564 119.800 0.063 0.000 2.124 219 Q HA -0.288 4.052 4.340 0.001 0.000 0.202 219 Q C 2.244 178.289 176.000 0.075 0.000 0.977 219 Q CA 2.241 58.080 55.803 0.060 0.000 0.850 219 Q CB -0.197 28.575 28.738 0.057 0.000 0.901 219 Q HN 0.857 nan 8.270 nan 0.000 0.429 220 H N 0.013 119.098 119.070 0.025 0.000 2.321 220 H HA -0.086 4.470 4.556 0.001 0.000 0.300 220 H C 1.812 177.167 175.328 0.044 0.000 1.087 220 H CA 1.924 57.991 56.048 0.031 0.000 1.319 220 H CB -0.227 29.547 29.762 0.019 0.000 1.379 220 H HN 0.249 nan 8.280 nan 0.000 0.501 221 L N 0.081 121.279 121.223 -0.041 0.000 2.046 221 L HA -0.219 4.122 4.340 0.001 0.000 0.208 221 L C 2.688 179.548 176.870 -0.016 0.000 1.077 221 L CA 1.665 56.460 54.840 -0.075 0.000 0.747 221 L CB -0.472 41.581 42.059 -0.009 0.000 0.896 221 L HN 0.460 nan 8.230 nan 0.000 0.432 222 Q N -0.418 119.397 119.800 0.025 0.000 2.050 222 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 222 Q C 2.435 178.468 176.000 0.053 0.000 0.980 222 Q CA 1.671 57.519 55.803 0.075 0.000 0.840 222 Q CB -0.302 28.468 28.738 0.054 0.000 0.898 222 Q HN 0.573 nan 8.270 nan 0.000 0.424 223 A N 1.203 124.020 122.820 -0.005 0.000 1.873 223 A HA -0.104 4.216 4.320 0.001 0.000 0.215 223 A C 2.335 179.913 177.584 -0.012 0.000 1.186 223 A CA 1.599 53.627 52.037 -0.015 0.000 0.616 223 A CB -0.900 18.087 19.000 -0.021 0.000 0.823 223 A HN 0.394 nan 8.150 nan 0.000 0.442 224 A N -1.365 121.403 122.820 -0.087 0.000 1.902 224 A HA -0.070 4.251 4.320 0.001 0.000 0.217 224 A C 2.035 179.748 177.584 0.215 0.000 1.181 224 A CA 1.739 53.775 52.037 -0.001 0.000 0.623 224 A CB -0.695 18.174 19.000 -0.218 0.000 0.818 224 A HN 0.626 nan 8.150 nan 0.000 0.443 225 F N 0.775 120.716 119.950 -0.015 0.000 2.259 225 F HA -0.042 4.485 4.527 0.001 0.000 0.298 225 F C 2.635 178.473 175.800 0.062 0.000 1.088 225 F CA 1.090 59.109 58.000 0.033 0.000 1.358 225 F CB -0.621 38.367 39.000 -0.020 0.000 1.040 225 F HN 0.250 nan 8.300 nan 0.000 0.505 226 S N -0.378 115.305 115.700 -0.027 0.000 2.382 226 S HA -0.272 4.198 4.470 0.001 0.000 0.228 226 S C 2.178 176.709 174.600 -0.115 0.000 1.027 226 S CA 1.670 59.788 58.200 -0.137 0.000 0.991 226 S CB -0.513 62.650 63.200 -0.061 0.000 0.823 226 S HN 0.685 nan 8.310 nan 0.000 0.469 227 Q N -1.158 118.623 119.800 -0.032 0.000 2.046 227 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 227 Q C 1.713 177.645 176.000 -0.114 0.000 0.975 227 Q CA 1.590 57.351 55.803 -0.069 0.000 0.836 227 Q CB -0.319 28.387 28.738 -0.055 0.000 0.896 227 Q HN 0.726 nan 8.270 nan 0.000 0.428 228 Y N 0.943 121.213 120.300 -0.050 0.000 2.333 228 Y HA -0.139 4.411 4.550 0.001 0.000 0.290 228 Y C 2.122 177.972 175.900 -0.085 0.000 1.144 228 Y CA 1.290 59.381 58.100 -0.015 0.000 1.228 228 Y CB 0.157 38.678 38.460 0.101 0.000 0.985 228 Y HN 0.099 nan 8.280 nan 0.000 0.542 229 K N 0.178 120.498 120.400 -0.132 0.000 2.026 229 K HA -0.187 4.133 4.320 0.001 0.000 0.208 229 K C 1.956 178.499 176.600 -0.095 0.000 1.048 229 K CA 1.621 57.783 56.287 -0.209 0.000 0.929 229 K CB -0.141 32.131 32.500 -0.380 0.000 0.713 229 K HN 0.266 nan 8.250 nan 0.000 0.439 230 K N 0.567 120.909 120.400 -0.097 0.000 2.057 230 K HA -0.100 4.221 4.320 0.001 0.000 0.207 230 K C 2.118 178.708 176.600 -0.018 0.000 1.049 230 K CA 1.223 57.475 56.287 -0.059 0.000 0.931 230 K CB -0.161 32.288 32.500 -0.085 0.000 0.714 230 K HN -0.072 nan 8.250 nan 0.000 0.440 231 V N 1.751 121.629 119.914 -0.060 0.000 2.295 231 V HA -0.264 3.856 4.120 0.001 0.000 0.246 231 V C 2.336 178.469 176.094 0.064 0.000 1.049 231 V CA 1.927 64.209 62.300 -0.030 0.000 1.024 231 V CB -0.426 31.285 31.823 -0.186 0.000 0.648 231 V HN 0.402 nan 8.190 nan 0.000 0.447 232 E N 0.005 120.239 120.200 0.056 0.000 2.110 232 E HA -0.203 4.147 4.350 0.001 0.000 0.193 232 E C 2.050 178.685 176.600 0.057 0.000 0.988 232 E CA 1.233 57.676 56.400 0.071 0.000 0.804 232 E CB -0.098 29.650 29.700 0.079 0.000 0.745 232 E HN 0.582 nan 8.360 nan 0.000 0.458 233 L N 0.419 121.678 121.223 0.060 0.000 2.552 233 L HA 0.055 4.395 4.340 0.001 0.000 0.227 233 L C 0.690 177.622 176.870 0.103 0.000 1.146 233 L CA -0.282 54.596 54.840 0.064 0.000 0.858 233 L CB -0.044 42.047 42.059 0.052 0.000 0.969 233 L HN 0.111 nan 8.230 nan 0.000 0.451 234 F N 3.266 123.208 119.950 -0.014 0.000 2.411 234 F HA 0.357 4.885 4.527 0.001 0.000 0.350 234 F C -1.668 174.129 175.800 -0.006 0.000 1.114 234 F CA -2.371 55.621 58.000 -0.012 0.000 1.135 234 F CB 0.966 39.952 39.000 -0.025 0.000 1.120 234 F HN -0.180 nan 8.300 nan 0.000 0.495 235 P HA 0.182 nan 4.420 nan 0.000 0.282 235 P C -0.576 176.578 177.300 -0.242 0.000 1.373 235 P CA 0.219 62.911 63.100 -0.681 0.000 1.001 235 P CB 0.472 31.566 31.700 -1.010 0.000 1.489 236 N N 0.287 118.891 118.700 -0.160 0.000 2.214 236 N HA 0.172 4.912 4.740 0.001 0.000 0.214 236 N C 0.796 176.302 175.510 -0.005 0.000 1.132 236 N CA 0.251 53.255 53.050 -0.077 0.000 0.856 236 N CB 1.306 39.745 38.487 -0.081 0.000 1.020 236 N HN 0.173 nan 8.380 nan 0.000 0.509 237 G N 0.075 108.889 108.800 0.022 0.000 2.537 237 G HA2 0.534 4.495 3.960 0.001 0.000 0.308 237 G HA3 0.534 4.495 3.960 0.001 0.000 0.308 237 G C -1.277 173.680 174.900 0.095 0.000 1.237 237 G CA -0.155 44.989 45.100 0.074 0.000 0.968 237 G HN 0.000 nan 8.290 nan 0.000 0.481 238 Q N -0.112 119.770 119.800 0.136 0.000 2.280 238 Q HA 0.498 4.838 4.340 0.001 0.000 0.259 238 Q C -0.573 175.499 176.000 0.120 0.000 0.964 238 Q CA -0.621 55.267 55.803 0.143 0.000 0.844 238 Q CB 1.653 30.509 28.738 0.197 0.000 1.334 238 Q HN 0.829 nan 8.270 nan 0.000 0.423 239 S N 1.613 117.348 115.700 0.059 0.000 2.541 239 S HA 0.860 5.331 4.470 0.001 0.000 0.283 239 S C -0.707 173.897 174.600 0.007 0.000 1.196 239 S CA -0.671 57.531 58.200 0.003 0.000 1.062 239 S CB 1.897 65.087 63.200 -0.016 0.000 1.009 239 S HN 0.845 nan 8.310 nan 0.000 0.502 240 V N 2.978 122.868 119.914 -0.039 0.000 2.624 240 V HA 0.632 4.753 4.120 0.001 0.000 0.294 240 V C 0.588 176.646 176.094 -0.060 0.000 1.077 240 V CA 0.804 63.090 62.300 -0.022 0.000 0.905 240 V CB 0.593 32.434 31.823 0.030 0.000 1.025 240 V HN 1.907 nan 8.190 nan 0.000 0.440 241 G N 6.098 114.873 108.800 -0.042 0.000 2.583 241 G HA2 -0.270 3.691 3.960 0.001 0.000 0.292 241 G HA3 -0.270 3.691 3.960 0.001 0.000 0.292 241 G C 0.345 175.213 174.900 -0.055 0.000 1.203 241 G CA 0.757 45.830 45.100 -0.046 0.000 0.987 241 G HN 0.947 nan 8.290 nan 0.000 0.554 242 E N 0.818 120.980 120.200 -0.063 0.000 2.451 242 E HA 0.213 4.563 4.350 0.001 0.000 0.194 242 E C 0.766 177.315 176.600 -0.084 0.000 1.027 242 E CA 0.029 56.395 56.400 -0.057 0.000 0.914 242 E CB 0.495 30.170 29.700 -0.040 0.000 1.054 242 E HN 0.436 nan 8.360 nan 0.000 0.461 243 K N 1.494 121.811 120.400 -0.139 0.000 2.156 243 K HA 0.472 4.793 4.320 0.001 0.000 0.254 243 K C -0.964 175.475 176.600 -0.269 0.000 0.950 243 K CA -0.464 55.682 56.287 -0.235 0.000 0.849 243 K CB 1.080 33.360 32.500 -0.367 0.000 1.100 243 K HN -0.079 nan 8.250 nan 0.000 0.434 244 I N 3.956 124.374 120.570 -0.253 0.000 2.466 244 I HA 0.300 4.470 4.170 0.001 0.000 0.289 244 I C -1.099 174.931 176.117 -0.145 0.000 1.026 244 I CA -0.872 60.342 61.300 -0.142 0.000 1.078 244 I CB 1.284 39.301 38.000 0.029 0.000 1.249 244 I HN 0.485 nan 8.210 nan 0.000 0.429 245 F N 4.921 124.917 119.950 0.077 0.000 2.404 245 F HA 0.578 5.105 4.527 0.000 0.000 0.339 245 F C 0.189 176.046 175.800 0.095 0.000 1.105 245 F CA -0.684 57.351 58.000 0.059 0.000 1.087 245 F CB 1.417 40.426 39.000 0.014 0.000 1.143 245 F HN 0.248 nan 8.300 nan 0.000 0.491 246 K N 1.214 121.808 120.400 0.324 0.000 2.565 246 K HA 0.367 4.688 4.320 0.001 0.000 0.249 246 K C -0.839 175.838 176.600 0.128 0.000 0.958 246 K CA -0.386 56.032 56.287 0.218 0.000 0.806 246 K CB 1.760 34.428 32.500 0.280 0.000 1.194 246 K HN 0.608 nan 8.250 nan 0.000 0.434 247 T N 2.317 116.890 114.554 0.031 0.000 2.907 247 T HA 0.589 4.939 4.350 0.001 0.000 0.284 247 T C 0.784 175.403 174.700 -0.136 0.000 1.004 247 T CA -0.012 62.050 62.100 -0.062 0.000 1.063 247 T CB 1.173 69.990 68.868 -0.085 0.000 0.992 247 T HN 0.619 nan 8.240 nan 0.000 0.483 248 A N 2.401 125.041 122.820 -0.301 0.000 2.123 248 A HA 0.442 4.762 4.320 0.001 0.000 0.214 248 A C 1.870 179.134 177.584 -0.534 0.000 1.152 248 A CA 0.973 52.696 52.037 -0.523 0.000 0.728 248 A CB -0.886 17.467 19.000 -1.079 0.000 0.814 248 A HN 1.837 nan 8.150 nan 0.000 0.464 249 G N -1.921 106.656 108.800 -0.370 0.000 2.176 249 G HA2 -0.253 3.707 3.960 0.001 0.000 0.253 249 G HA3 -0.253 3.707 3.960 0.001 0.000 0.253 249 G C 0.086 174.954 174.900 -0.053 0.000 0.979 249 G CA 0.595 45.598 45.100 -0.163 0.000 0.641 249 G HN 1.334 nan 8.290 nan 0.000 0.530 250 F N -0.786 119.170 119.950 0.010 0.000 2.664 250 F HA 0.866 5.393 4.527 0.000 0.000 0.329 250 F C 0.040 175.850 175.800 0.017 0.000 1.090 250 F CA -1.723 56.284 58.000 0.011 0.000 0.978 250 F CB 1.023 40.032 39.000 0.014 0.000 1.378 250 F HN 0.586 nan 8.300 nan 0.000 0.495 251 V N -0.436 119.694 119.914 0.361 0.000 2.713 251 V HA 0.869 4.989 4.120 0.001 0.000 0.307 251 V C -0.813 175.462 176.094 0.301 0.000 1.052 251 V CA -0.745 61.698 62.300 0.239 0.000 0.967 251 V CB 1.575 33.469 31.823 0.118 0.000 1.019 251 V HN 0.873 nan 8.190 nan 0.000 0.459 252 K N 2.377 122.936 120.400 0.265 0.000 2.575 252 K HA 0.583 4.904 4.320 0.001 0.000 0.279 252 K C -3.119 173.662 176.600 0.301 0.000 0.969 252 K CA -1.735 54.698 56.287 0.244 0.000 0.868 252 K CB 2.337 34.989 32.500 0.253 0.000 1.457 252 K HN 0.441 nan 8.250 nan 0.000 0.426 253 P HA 0.159 nan 4.420 nan 0.000 0.274 253 P C 0.629 178.040 177.300 0.185 0.000 1.246 253 P CA -0.410 62.865 63.100 0.293 0.000 0.795 253 P CB 0.342 32.142 31.700 0.166 0.000 1.006 254 F N 1.510 121.342 119.950 -0.196 0.000 2.063 254 F HA -0.292 4.236 4.527 0.001 0.000 0.298 254 F C 2.060 177.716 175.800 -0.240 0.000 1.109 254 F CA 2.455 60.101 58.000 -0.590 0.000 1.212 254 F CB -1.277 37.214 39.000 -0.849 0.000 0.973 254 F HN 0.210 nan 8.300 nan 0.000 0.480 255 T N 0.104 114.559 114.554 -0.166 0.000 2.699 255 T HA -0.244 4.107 4.350 0.001 0.000 0.268 255 T C 1.759 176.331 174.700 -0.212 0.000 1.036 255 T CA 1.964 63.942 62.100 -0.203 0.000 1.147 255 T CB -0.394 68.464 68.868 -0.016 0.000 0.862 255 T HN 0.430 nan 8.240 nan 0.000 0.446 256 E N 0.758 120.895 120.200 -0.105 0.000 2.072 256 E HA -0.022 4.328 4.350 0.001 0.000 0.191 256 E C 2.588 179.149 176.600 -0.066 0.000 0.985 256 E CA 0.908 57.278 56.400 -0.050 0.000 0.801 256 E CB -0.218 29.494 29.700 0.020 0.000 0.750 256 E HN 0.475 nan 8.360 nan 0.000 0.452 257 A N 1.264 124.028 122.820 -0.093 0.000 1.902 257 A HA -0.288 4.032 4.320 0.001 0.000 0.217 257 A C 2.135 179.597 177.584 -0.203 0.000 1.181 257 A CA 1.725 53.715 52.037 -0.078 0.000 0.623 257 A CB -0.555 18.436 19.000 -0.014 0.000 0.818 257 A HN 0.237 nan 8.150 nan 0.000 0.443 258 Q N -0.983 118.553 119.800 -0.439 0.000 2.050 258 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 258 Q C 1.999 177.866 176.000 -0.222 0.000 0.980 258 Q CA 1.740 57.278 55.803 -0.442 0.000 0.840 258 Q CB -0.240 28.053 28.738 -0.741 0.000 0.898 258 Q HN 0.527 nan 8.270 nan 0.000 0.424 259 L N 0.573 121.692 121.223 -0.173 0.000 2.046 259 L HA -0.152 4.189 4.340 0.001 0.000 0.208 259 L C 2.056 178.903 176.870 -0.038 0.000 1.077 259 L CA 1.499 56.288 54.840 -0.085 0.000 0.747 259 L CB -0.463 41.560 42.059 -0.060 0.000 0.896 259 L HN 0.312 nan 8.230 nan 0.000 0.432 260 L N -1.615 119.597 121.223 -0.019 0.000 2.012 260 L HA -0.318 4.022 4.340 0.001 0.000 0.210 260 L C 2.594 179.485 176.870 0.034 0.000 1.073 260 L CA 1.673 56.535 54.840 0.036 0.000 0.748 260 L CB -0.729 41.382 42.059 0.086 0.000 0.891 260 L HN 0.398 nan 8.230 nan 0.000 0.431 261 c N -0.689 117.900 118.600 -0.017 0.000 2.453 261 c HA -0.154 4.416 4.570 0.001 0.000 0.277 261 c C 3.082 177.154 174.090 -0.030 0.000 1.262 261 c CA 1.393 57.697 56.329 -0.043 0.000 1.718 261 c CB -1.119 41.313 42.510 -0.131 0.000 2.031 261 c HN 0.681 nan 8.230 nan 0.000 0.480 262 T N -0.404 114.125 114.554 -0.042 0.000 2.746 262 T HA -0.236 4.115 4.350 0.001 0.000 0.267 262 T C 1.589 176.298 174.700 0.016 0.000 1.039 262 T CA 1.509 63.595 62.100 -0.023 0.000 1.142 262 T CB -0.544 68.303 68.868 -0.035 0.000 0.866 262 T HN 0.659 nan 8.240 nan 0.000 0.444 263 Q N 1.029 120.843 119.800 0.024 0.000 2.224 263 Q HA 0.188 4.528 4.340 0.001 0.000 0.203 263 Q C 2.473 178.514 176.000 0.070 0.000 0.970 263 Q CA 1.139 56.965 55.803 0.038 0.000 0.865 263 Q CB -0.307 28.451 28.738 0.033 0.000 0.922 263 Q HN 0.749 nan 8.270 nan 0.000 0.445 264 A N -0.009 122.878 122.820 0.112 0.000 2.238 264 A HA 0.299 4.619 4.320 0.001 0.000 0.208 264 A C 1.443 179.183 177.584 0.260 0.000 1.177 264 A CA 0.749 52.898 52.037 0.187 0.000 0.804 264 A CB -0.183 18.991 19.000 0.291 0.000 0.823 264 A HN 0.439 nan 8.150 nan 0.000 0.482 265 G N -2.616 106.292 108.800 0.180 0.000 2.141 265 G HA2 0.025 3.986 3.960 0.001 0.000 0.242 265 G HA3 0.025 3.986 3.960 0.001 0.000 0.242 265 G C 0.679 175.690 174.900 0.185 0.000 0.982 265 G CA 0.391 45.593 45.100 0.171 0.000 0.662 265 G HN 1.434 nan 8.290 nan 0.000 0.527 266 G N -0.947 107.893 108.800 0.066 0.000 3.252 266 G HA2 0.904 4.864 3.960 0.001 0.000 0.181 266 G HA3 0.904 4.864 3.960 0.001 0.000 0.181 266 G C -0.418 174.335 174.900 -0.245 0.000 1.187 266 G CA 0.518 45.449 45.100 -0.282 0.000 0.886 266 G HN 1.355 nan 8.290 nan 0.000 0.615 267 Q N -1.492 118.103 119.800 -0.342 0.000 2.630 267 Q HA 0.554 4.894 4.340 0.001 0.000 0.295 267 Q C -1.318 174.573 176.000 -0.183 0.000 0.944 267 Q CA -0.939 54.750 55.803 -0.191 0.000 0.766 267 Q CB 1.253 29.926 28.738 -0.109 0.000 1.471 267 Q HN 0.413 nan 8.270 nan 0.000 0.416 268 L N 1.589 122.753 121.223 -0.099 0.000 2.483 268 L HA 0.324 4.665 4.340 0.001 0.000 0.276 268 L C 0.509 177.383 176.870 0.007 0.000 1.213 268 L CA 0.072 54.883 54.840 -0.049 0.000 0.843 268 L CB 0.404 42.457 42.059 -0.011 0.000 1.107 268 L HN 0.887 nan 8.230 nan 0.000 0.487 269 A N 2.569 125.413 122.820 0.040 0.000 2.580 269 A HA 0.135 4.456 4.320 0.001 0.000 0.244 269 A C 0.312 177.962 177.584 0.110 0.000 1.045 269 A CA 0.313 52.433 52.037 0.139 0.000 0.761 269 A CB -0.177 18.784 19.000 -0.064 0.000 0.962 269 A HN 0.647 nan 8.150 nan 0.000 0.512 270 S N 5.182 121.012 115.700 0.216 0.000 2.204 270 S HA 0.345 4.816 4.470 0.001 0.000 0.147 270 S C -2.782 171.968 174.600 0.251 0.000 1.711 270 S CA -0.795 57.520 58.200 0.191 0.000 1.274 270 S CB 0.830 64.103 63.200 0.122 0.000 1.257 270 S HN 0.714 nan 8.310 nan 0.000 0.404 271 P HA 0.149 nan 4.420 nan 0.000 0.263 271 P C -0.174 177.310 177.300 0.306 0.000 1.195 271 P CA -0.075 63.218 63.100 0.322 0.000 0.762 271 P CB 0.646 32.543 31.700 0.329 0.000 0.799 272 R N 1.228 121.790 120.500 0.103 0.000 2.432 272 R HA 0.212 4.553 4.340 0.001 0.000 0.260 272 R C 0.529 176.761 176.300 -0.113 0.000 0.935 272 R CA -0.001 56.156 56.100 0.094 0.000 1.080 272 R CB 0.341 30.658 30.300 0.028 0.000 1.155 272 R HN 0.646 nan 8.270 nan 0.000 0.531 273 S N -2.449 112.941 115.700 -0.516 0.000 2.611 273 S HA 0.466 4.936 4.470 0.001 0.000 0.268 273 S C 0.463 174.433 174.600 -1.051 0.000 1.156 273 S CA -0.462 57.328 58.200 -0.683 0.000 0.817 273 S CB 1.408 64.461 63.200 -0.245 0.000 1.122 273 S HN -0.042 nan 8.310 nan 0.000 0.466 274 A N 1.056 123.489 122.820 -0.646 0.000 1.933 274 A HA 0.276 4.597 4.320 0.001 0.000 0.218 274 A C 2.291 179.781 177.584 -0.156 0.000 1.175 274 A CA 2.107 53.975 52.037 -0.281 0.000 0.628 274 A CB -1.593 17.405 19.000 -0.003 0.000 0.814 274 A HN 1.611 nan 8.150 nan 0.000 0.444 275 A N -0.153 122.591 122.820 -0.127 0.000 1.877 275 A HA -0.172 4.149 4.320 0.001 0.000 0.216 275 A C 1.940 179.518 177.584 -0.010 0.000 1.186 275 A CA 1.594 53.602 52.037 -0.048 0.000 0.620 275 A CB -0.516 18.462 19.000 -0.038 0.000 0.822 275 A HN 0.627 nan 8.150 nan 0.000 0.443 276 E N -0.655 119.527 120.200 -0.030 0.000 2.106 276 E HA -0.205 4.145 4.350 0.001 0.000 0.192 276 E C 1.928 178.621 176.600 0.156 0.000 0.984 276 E CA 1.203 57.681 56.400 0.131 0.000 0.806 276 E CB -0.229 29.543 29.700 0.121 0.000 0.750 276 E HN 0.685 nan 8.360 nan 0.000 0.458 277 N N 0.696 119.402 118.700 0.011 0.000 2.188 277 N HA -0.126 4.614 4.740 0.001 0.000 0.184 277 N C 1.648 177.189 175.510 0.052 0.000 1.018 277 N CA 1.343 54.442 53.050 0.082 0.000 0.858 277 N CB -0.025 38.579 38.487 0.195 0.000 0.989 277 N HN 0.123 nan 8.380 nan 0.000 0.426 278 A N 0.068 122.912 122.820 0.040 0.000 1.930 278 A HA 0.124 4.445 4.320 0.001 0.000 0.217 278 A C 2.268 179.874 177.584 0.035 0.000 1.175 278 A CA 1.583 53.643 52.037 0.037 0.000 0.627 278 A CB -1.002 18.017 19.000 0.031 0.000 0.815 278 A HN 0.409 nan 8.150 nan 0.000 0.443 279 A N -0.358 122.504 122.820 0.069 0.000 1.898 279 A HA -0.002 4.319 4.320 0.001 0.000 0.216 279 A C 2.106 179.711 177.584 0.035 0.000 1.181 279 A CA 1.668 53.772 52.037 0.113 0.000 0.620 279 A CB -0.590 18.552 19.000 0.237 0.000 0.819 279 A HN 0.693 nan 8.150 nan 0.000 0.442 280 L N -0.046 121.085 121.223 -0.154 0.000 2.046 280 L HA -0.184 4.157 4.340 0.001 0.000 0.208 280 L C 2.462 179.202 176.870 -0.216 0.000 1.077 280 L CA 2.633 57.176 54.840 -0.495 0.000 0.747 280 L CB -0.821 40.733 42.059 -0.842 0.000 0.896 280 L HN 0.606 nan 8.230 nan 0.000 0.432 281 Q N -0.925 118.815 119.800 -0.100 0.000 2.135 281 Q HA -0.285 4.055 4.340 0.001 0.000 0.204 281 Q C 2.175 178.162 176.000 -0.022 0.000 0.981 281 Q CA 2.059 57.841 55.803 -0.034 0.000 0.856 281 Q CB -0.125 28.624 28.738 0.018 0.000 0.902 281 Q HN 0.693 nan 8.270 nan 0.000 0.425 282 Q N -0.022 119.772 119.800 -0.011 0.000 2.096 282 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 282 Q C 2.226 178.224 176.000 -0.004 0.000 0.982 282 Q CA 1.439 57.246 55.803 0.006 0.000 0.850 282 Q CB -0.065 28.689 28.738 0.027 0.000 0.901 282 Q HN 0.447 nan 8.270 nan 0.000 0.422 283 L N -0.287 120.921 121.223 -0.024 0.000 2.056 283 L HA -0.168 4.173 4.340 0.001 0.000 0.207 283 L C 2.333 179.177 176.870 -0.043 0.000 1.078 283 L CA 0.698 55.519 54.840 -0.031 0.000 0.749 283 L CB -0.330 41.702 42.059 -0.045 0.000 0.901 283 L HN 0.107 nan 8.230 nan 0.000 0.433 284 V N -0.769 119.110 119.914 -0.058 0.000 2.343 284 V HA -0.253 3.868 4.120 0.001 0.000 0.247 284 V C 2.396 178.480 176.094 -0.017 0.000 1.051 284 V CA 1.449 63.721 62.300 -0.046 0.000 1.036 284 V CB -0.250 31.543 31.823 -0.051 0.000 0.654 284 V HN 0.199 nan 8.190 nan 0.000 0.451 285 V N 0.247 120.157 119.914 -0.006 0.000 2.358 285 V HA -0.235 3.885 4.120 0.001 0.000 0.246 285 V C 2.707 178.802 176.094 0.002 0.000 1.047 285 V CA 1.982 64.286 62.300 0.006 0.000 1.035 285 V CB -1.062 30.768 31.823 0.012 0.000 0.658 285 V HN 0.560 nan 8.190 nan 0.000 0.452 286 A N -0.397 122.422 122.820 -0.001 0.000 1.933 286 A HA -0.179 4.142 4.320 0.001 0.000 0.218 286 A C 2.145 179.722 177.584 -0.010 0.000 1.175 286 A CA 1.553 53.589 52.037 -0.002 0.000 0.628 286 A CB -0.285 18.713 19.000 -0.002 0.000 0.814 286 A HN 0.430 nan 8.150 nan 0.000 0.444 287 K N -1.076 119.313 120.400 -0.018 0.000 2.379 287 K HA 0.022 4.342 4.320 0.001 0.000 0.194 287 K C 0.421 177.015 176.600 -0.011 0.000 1.031 287 K CA 0.501 56.776 56.287 -0.021 0.000 1.037 287 K CB -0.449 32.031 32.500 -0.034 0.000 0.824 287 K HN 0.525 nan 8.250 nan 0.000 0.516 288 N N 2.120 120.816 118.700 -0.006 0.000 2.727 288 N HA -0.180 4.561 4.740 0.001 0.000 0.249 288 N C -1.419 174.092 175.510 0.001 0.000 1.048 288 N CA 0.649 53.699 53.050 0.000 0.000 0.714 288 N CB -0.594 37.894 38.487 0.001 0.000 0.959 288 N HN 0.168 nan 8.380 nan 0.000 0.544 289 E N -0.622 119.575 120.200 -0.005 0.000 2.287 289 E HA 0.462 4.813 4.350 0.001 0.000 0.274 289 E C -0.426 176.160 176.600 -0.023 0.000 0.896 289 E CA -0.394 56.000 56.400 -0.010 0.000 0.788 289 E CB 1.367 31.056 29.700 -0.018 0.000 1.244 289 E HN 0.391 nan 8.360 nan 0.000 0.408 290 A N 2.191 125.008 122.820 -0.004 0.000 2.520 290 A HA 0.492 4.813 4.320 0.001 0.000 0.235 290 A C 0.045 177.546 177.584 -0.139 0.000 1.065 290 A CA 0.531 52.550 52.037 -0.030 0.000 0.764 290 A CB 0.334 19.359 19.000 0.041 0.000 1.002 290 A HN 0.585 nan 8.150 nan 0.000 0.502 291 A N 1.145 123.856 122.820 -0.182 0.000 2.384 291 A HA 0.770 5.090 4.320 0.001 0.000 0.312 291 A C -0.720 176.738 177.584 -0.211 0.000 1.113 291 A CA -0.577 51.345 52.037 -0.193 0.000 0.779 291 A CB 0.585 19.503 19.000 -0.137 0.000 1.307 291 A HN 0.656 nan 8.150 nan 0.000 0.436 292 F N 0.588 120.492 119.950 -0.076 0.000 2.389 292 F HA 0.497 5.026 4.527 0.003 0.000 0.337 292 F C 0.589 176.327 175.800 -0.104 0.000 1.112 292 F CA -0.182 57.790 58.000 -0.046 0.000 1.192 292 F CB 0.817 39.880 39.000 0.105 0.000 1.185 292 F HN 0.356 nan 8.300 nan 0.000 0.552 293 L N 1.239 122.525 121.223 0.106 0.000 2.397 293 L HA 0.335 4.676 4.340 0.001 0.000 0.266 293 L C 1.243 178.178 176.870 0.108 0.000 1.040 293 L CA -0.435 54.362 54.840 -0.073 0.000 0.800 293 L CB 1.417 43.226 42.059 -0.415 0.000 1.324 293 L HN 0.682 nan 8.230 nan 0.000 0.469 294 S N -0.766 114.994 115.700 0.099 0.000 2.470 294 S HA 0.074 4.545 4.470 0.001 0.000 0.225 294 S C 0.600 175.340 174.600 0.232 0.000 1.006 294 S CA -0.074 58.254 58.200 0.212 0.000 0.934 294 S CB -0.099 63.203 63.200 0.170 0.000 0.778 294 S HN 0.411 nan 8.310 nan 0.000 0.517 295 M N 2.890 122.564 119.600 0.123 0.000 2.242 295 M HA 0.479 4.959 4.480 0.001 0.000 0.344 295 M C 0.354 176.731 176.300 0.127 0.000 1.140 295 M CA 0.287 55.653 55.300 0.110 0.000 1.160 295 M CB 1.047 33.678 32.600 0.052 0.000 1.491 295 M HN 0.382 nan 8.290 nan 0.000 0.459 296 T N -2.548 112.059 114.554 0.088 0.000 2.843 296 T HA 0.599 4.950 4.350 0.001 0.000 0.302 296 T C -0.949 173.506 174.700 -0.408 0.000 1.232 296 T CA -0.934 61.103 62.100 -0.106 0.000 1.009 296 T CB 1.607 70.305 68.868 -0.284 0.000 1.254 296 T HN 0.771 nan 8.240 nan 0.000 0.504 297 D N 0.253 120.164 120.400 -0.816 0.000 2.788 297 D HA 0.236 4.876 4.640 0.001 0.000 0.289 297 D C 0.842 176.881 176.300 -0.436 0.000 1.340 297 D CA -0.490 53.015 54.000 -0.824 0.000 0.831 297 D CB 0.119 40.064 40.800 -1.424 0.000 1.103 297 D HN 0.351 nan 8.370 nan 0.000 0.476 298 S N 0.464 115.982 115.700 -0.304 0.000 2.383 298 S HA -0.135 4.336 4.470 0.001 0.000 0.227 298 S C 1.676 176.191 174.600 -0.140 0.000 1.026 298 S CA 0.849 58.934 58.200 -0.193 0.000 0.981 298 S CB 0.208 63.318 63.200 -0.149 0.000 0.818 298 S HN 0.409 nan 8.310 nan 0.000 0.472 299 K N 0.665 120.987 120.400 -0.131 0.000 2.007 299 K HA 0.001 4.322 4.320 0.001 0.000 0.206 299 K C -0.261 176.282 176.600 -0.095 0.000 1.047 299 K CA 1.035 57.268 56.287 -0.089 0.000 0.937 299 K CB 0.125 32.585 32.500 -0.066 0.000 0.718 299 K HN 0.165 nan 8.250 nan 0.000 0.438 300 T N 1.629 116.110 114.554 -0.122 0.000 2.892 300 T HA 0.101 4.452 4.350 0.001 0.000 0.311 300 T C -1.454 173.152 174.700 -0.157 0.000 1.033 300 T CA -0.615 61.419 62.100 -0.110 0.000 0.991 300 T CB 1.548 70.369 68.868 -0.078 0.000 0.981 300 T HN 0.128 nan 8.240 nan 0.000 0.457 301 E N 1.962 122.077 120.200 -0.142 0.000 2.558 301 E HA 0.309 4.660 4.350 0.001 0.000 0.255 301 E C 1.394 177.913 176.600 -0.135 0.000 0.968 301 E CA 1.683 57.987 56.400 -0.159 0.000 0.939 301 E CB -0.334 29.303 29.700 -0.105 0.000 0.921 301 E HN 0.909 nan 8.360 nan 0.000 0.477 302 G N 4.435 113.137 108.800 -0.164 0.000 2.234 302 G HA2 -0.281 3.679 3.960 0.001 0.000 0.235 302 G HA3 -0.281 3.679 3.960 0.001 0.000 0.235 302 G C -0.071 174.823 174.900 -0.010 0.000 0.997 302 G CA 0.294 45.361 45.100 -0.057 0.000 0.623 302 G HN 0.491 nan 8.290 nan 0.000 0.514 303 K N 0.651 120.986 120.400 -0.109 0.000 2.404 303 K HA 0.548 4.868 4.320 0.001 0.000 0.257 303 K C -0.848 175.687 176.600 -0.108 0.000 1.026 303 K CA -0.614 55.654 56.287 -0.032 0.000 0.951 303 K CB 0.684 33.160 32.500 -0.040 0.000 1.203 303 K HN 0.093 nan 8.250 nan 0.000 0.446 304 F N 1.627 121.592 119.950 0.024 0.000 2.412 304 F HA 0.186 4.714 4.527 0.001 0.000 0.348 304 F C 1.291 177.053 175.800 -0.064 0.000 1.102 304 F CA 0.049 58.061 58.000 0.020 0.000 1.196 304 F CB 1.283 40.373 39.000 0.150 0.000 1.144 304 F HN 0.406 nan 8.300 nan 0.000 0.541 305 T N -0.339 114.228 114.554 0.021 0.000 2.883 305 T HA 0.576 4.927 4.350 0.001 0.000 0.296 305 T C -0.914 173.723 174.700 -0.105 0.000 1.117 305 T CA -0.892 61.154 62.100 -0.089 0.000 1.006 305 T CB 1.048 69.908 68.868 -0.014 0.000 1.191 305 T HN 0.234 nan 8.240 nan 0.000 0.508 306 Y N 0.893 121.261 120.300 0.113 0.000 2.295 306 Y HA 0.352 4.903 4.550 0.000 0.000 0.331 306 Y C -1.334 174.610 175.900 0.074 0.000 1.311 306 Y CA -1.903 56.253 58.100 0.094 0.000 1.430 306 Y CB -0.092 38.416 38.460 0.081 0.000 1.339 306 Y HN 0.442 nan 8.280 nan 0.000 0.552 307 P HA -0.174 nan 4.420 nan 0.000 0.220 307 P C 1.251 178.621 177.300 0.117 0.000 1.144 307 P CA 2.317 65.505 63.100 0.147 0.000 0.800 307 P CB -0.067 31.700 31.700 0.112 0.000 0.772 308 T N -5.736 108.903 114.554 0.141 0.000 3.055 308 T HA 0.202 4.552 4.350 0.001 0.000 0.265 308 T C 1.641 176.402 174.700 0.102 0.000 1.111 308 T CA 0.952 63.115 62.100 0.104 0.000 1.118 308 T CB -0.695 68.230 68.868 0.096 0.000 0.909 308 T HN 0.232 nan 8.240 nan 0.000 0.501 309 G N 1.056 109.930 108.800 0.124 0.000 2.195 309 G HA2 -0.228 3.733 3.960 0.001 0.000 0.224 309 G HA3 -0.228 3.733 3.960 0.001 0.000 0.224 309 G C -0.136 174.827 174.900 0.104 0.000 0.990 309 G CA 0.103 45.255 45.100 0.087 0.000 0.639 309 G HN 0.896 nan 8.290 nan 0.000 0.514 310 E N 1.433 121.740 120.200 0.178 0.000 2.392 310 E HA 0.507 4.858 4.350 0.001 0.000 0.264 310 E C 0.493 177.195 176.600 0.170 0.000 1.024 310 E CA 0.086 56.612 56.400 0.212 0.000 0.903 310 E CB 0.381 30.266 29.700 0.308 0.000 0.963 310 E HN 0.201 nan 8.360 nan 0.000 0.432 311 S N 3.092 118.864 115.700 0.120 0.000 2.593 311 S HA 0.164 4.635 4.470 0.001 0.000 0.269 311 S C 0.251 174.878 174.600 0.046 0.000 1.334 311 S CA -0.673 57.559 58.200 0.053 0.000 1.015 311 S CB 0.415 63.659 63.200 0.074 0.000 0.912 311 S HN 0.419 nan 8.310 nan 0.000 0.541 312 L N 2.159 123.347 121.223 -0.059 0.000 2.490 312 L HA 0.072 4.412 4.340 0.001 0.000 0.274 312 L C 1.300 178.291 176.870 0.202 0.000 1.201 312 L CA -0.307 54.520 54.840 -0.021 0.000 0.869 312 L CB 0.101 42.174 42.059 0.024 0.000 1.123 312 L HN 0.643 nan 8.230 nan 0.000 0.484 313 V N 0.413 120.546 119.914 0.365 0.000 3.578 313 V HA 0.232 4.353 4.120 0.001 0.000 0.290 313 V C -0.191 176.075 176.094 0.286 0.000 1.376 313 V CA -0.051 62.416 62.300 0.279 0.000 1.083 313 V CB -0.514 31.467 31.823 0.264 0.000 0.911 313 V HN 0.715 nan 8.190 nan 0.000 0.433 314 Y N 0.580 120.966 120.300 0.143 0.000 2.565 314 Y HA 0.672 5.223 4.550 0.001 0.000 0.330 314 Y C -0.860 174.965 175.900 -0.125 0.000 1.150 314 Y CA -0.037 58.075 58.100 0.021 0.000 1.055 314 Y CB 1.805 40.302 38.460 0.061 0.000 1.337 314 Y HN 0.261 nan 8.280 nan 0.000 0.457 315 S N 3.056 117.886 115.700 -1.449 0.000 2.565 315 S HA 0.473 4.943 4.470 0.001 0.000 0.269 315 S C -1.818 171.494 174.600 -2.146 0.000 1.153 315 S CA -0.892 56.174 58.200 -1.890 0.000 0.835 315 S CB 1.794 64.376 63.200 -1.029 0.000 1.122 315 S HN 0.726 nan 8.310 nan 0.000 0.462 316 N N 0.358 117.544 118.700 -2.523 0.000 2.646 316 N HA 0.319 5.060 4.740 0.001 0.000 0.296 316 N C -1.717 173.220 175.510 -0.955 0.000 1.886 316 N CA -0.498 51.683 53.050 -1.449 0.000 0.855 316 N CB 0.109 37.924 38.487 -1.120 0.000 1.336 316 N HN 0.711 nan 8.380 nan 0.000 0.496 317 W N 1.695 122.661 121.300 -0.556 0.000 2.223 317 W HA 0.380 5.040 4.660 0.000 0.000 0.334 317 W C 1.139 177.588 176.519 -0.117 0.000 1.334 317 W CA -0.703 56.511 57.345 -0.219 0.000 1.246 317 W CB 0.488 29.841 29.460 -0.179 0.000 1.184 317 W HN 0.192 nan 8.180 nan 0.000 0.563 318 A N 5.167 128.151 122.820 0.274 0.000 2.406 318 A HA 0.360 4.681 4.320 0.001 0.000 0.243 318 A C -2.174 175.499 177.584 0.150 0.000 1.082 318 A CA -1.303 50.853 52.037 0.200 0.000 0.786 318 A CB -0.458 18.713 19.000 0.284 0.000 1.029 318 A HN 0.421 nan 8.150 nan 0.000 0.495 319 P HA 0.224 nan 4.420 nan 0.000 0.262 319 P C 0.999 178.322 177.300 0.038 0.000 1.182 319 P CA 2.004 65.133 63.100 0.049 0.000 0.761 319 P CB 0.504 32.224 31.700 0.033 0.000 0.795 320 G N 1.325 110.125 108.800 0.001 0.000 2.205 320 G HA2 -0.197 3.764 3.960 0.001 0.000 0.261 320 G HA3 -0.197 3.764 3.960 0.001 0.000 0.261 320 G C 0.103 174.966 174.900 -0.063 0.000 0.980 320 G CA -0.205 44.880 45.100 -0.025 0.000 0.632 320 G HN 0.523 nan 8.290 nan 0.000 0.533 321 E N 1.396 121.561 120.200 -0.060 0.000 2.248 321 E HA 0.492 4.843 4.350 0.001 0.000 0.272 321 E C -2.308 173.931 176.600 -0.601 0.000 1.008 321 E CA -1.899 54.401 56.400 -0.167 0.000 0.856 321 E CB 1.692 31.441 29.700 0.082 0.000 1.120 321 E HN 0.277 nan 8.360 nan 0.000 0.397 322 P HA 0.132 nan 4.420 nan 0.000 0.278 322 P C -0.036 177.099 177.300 -0.274 0.000 1.238 322 P CA -0.256 62.460 63.100 -0.641 0.000 0.794 322 P CB 0.688 31.878 31.700 -0.851 0.000 0.955 323 N N 0.388 119.017 118.700 -0.119 0.000 2.170 323 N HA -0.010 4.731 4.740 0.001 0.000 0.222 323 N C 0.056 175.553 175.510 -0.022 0.000 1.218 323 N CA -0.227 52.786 53.050 -0.062 0.000 0.889 323 N CB -0.778 37.690 38.487 -0.032 0.000 1.083 323 N HN 0.260 nan 8.380 nan 0.000 0.520 324 D N 1.004 121.404 120.400 0.002 0.000 2.720 324 D HA -0.256 4.384 4.640 0.001 0.000 0.229 324 D C -0.932 175.376 176.300 0.014 0.000 1.198 324 D CA 0.769 54.781 54.000 0.019 0.000 0.639 324 D CB -1.295 39.504 40.800 -0.001 0.000 1.003 324 D HN 0.516 nan 8.370 nan 0.000 0.411 325 D N -0.524 119.891 120.400 0.025 0.000 2.533 325 D HA 0.332 4.972 4.640 0.001 0.000 0.236 325 D C 1.689 178.003 176.300 0.023 0.000 1.137 325 D CA 1.881 55.896 54.000 0.025 0.000 0.867 325 D CB 0.104 40.927 40.800 0.038 0.000 1.170 325 D HN 0.499 nan 8.370 nan 0.000 0.474 326 G N 2.587 111.396 108.800 0.015 0.000 2.168 326 G HA2 -0.221 3.740 3.960 0.001 0.000 0.263 326 G HA3 -0.221 3.740 3.960 0.001 0.000 0.263 326 G C 1.068 175.973 174.900 0.008 0.000 0.977 326 G CA 0.524 45.632 45.100 0.013 0.000 0.659 326 G HN 1.654 nan 8.290 nan 0.000 0.533 327 G N -1.188 107.614 108.800 0.004 0.000 2.179 327 G HA2 0.086 4.047 3.960 0.001 0.000 0.257 327 G HA3 0.086 4.047 3.960 0.001 0.000 0.257 327 G C 0.668 175.565 174.900 -0.005 0.000 1.010 327 G CA 1.584 46.681 45.100 -0.004 0.000 0.736 327 G HN 2.420 nan 8.290 nan 0.000 0.513 328 S N -1.447 114.256 115.700 0.005 0.000 2.828 328 S HA 0.486 4.957 4.470 0.001 0.000 0.240 328 S C -0.396 174.214 174.600 0.018 0.000 0.912 328 S CA -0.388 57.815 58.200 0.005 0.000 1.100 328 S CB 0.583 63.789 63.200 0.010 0.000 1.271 328 S HN 0.423 nan 8.310 nan 0.000 0.476 329 E N 1.119 121.335 120.200 0.027 0.000 2.207 329 E HA 0.325 4.676 4.350 0.001 0.000 0.250 329 E C -0.991 175.649 176.600 0.066 0.000 0.890 329 E CA -0.470 55.967 56.400 0.062 0.000 0.749 329 E CB 1.138 30.893 29.700 0.093 0.000 1.193 329 E HN 0.175 nan 8.360 nan 0.000 0.423 330 D N 1.063 121.466 120.400 0.006 0.000 2.469 330 D HA 0.114 4.755 4.640 0.001 0.000 0.213 330 D C -0.041 176.228 176.300 -0.052 0.000 1.135 330 D CA 0.081 54.033 54.000 -0.079 0.000 0.834 330 D CB 0.403 41.093 40.800 -0.183 0.000 1.009 330 D HN 0.248 nan 8.370 nan 0.000 0.507 331 c N -0.002 118.599 118.600 0.000 0.000 2.531 331 c HA 0.749 5.319 4.570 0.001 0.000 0.369 331 c C 0.062 174.264 174.090 0.186 0.000 1.258 331 c CA -0.637 55.640 56.329 -0.087 0.000 1.876 331 c CB 2.142 44.435 42.510 -0.362 0.000 2.256 331 c HN -0.084 nan 8.230 nan 0.000 0.510 332 V N 1.448 121.445 119.914 0.138 0.000 2.709 332 V HA 0.526 4.647 4.120 0.001 0.000 0.308 332 V C -0.510 175.582 176.094 -0.004 0.000 1.062 332 V CA -0.452 61.870 62.300 0.038 0.000 0.901 332 V CB 1.713 33.408 31.823 -0.214 0.000 1.003 332 V HN 0.997 nan 8.190 nan 0.000 0.425 333 E N 4.309 124.401 120.200 -0.180 0.000 2.277 333 E HA 0.750 5.101 4.350 0.001 0.000 0.266 333 E C -1.208 175.073 176.600 -0.532 0.000 0.901 333 E CA -0.836 55.362 56.400 -0.337 0.000 0.782 333 E CB 3.178 32.650 29.700 -0.380 0.000 1.228 333 E HN 0.635 nan 8.360 nan 0.000 0.424 334 I N 3.112 123.402 120.570 -0.467 0.000 2.378 334 I HA 0.354 4.525 4.170 0.001 0.000 0.291 334 I C -1.179 174.807 176.117 -0.219 0.000 0.992 334 I CA -0.946 60.131 61.300 -0.372 0.000 1.154 334 I CB 0.480 38.305 38.000 -0.292 0.000 1.315 334 I HN 0.528 nan 8.210 nan 0.000 0.448 335 F N 3.757 123.715 119.950 0.013 0.000 2.390 335 F HA 0.207 4.735 4.527 0.002 0.000 0.307 335 F C 2.136 177.935 175.800 -0.002 0.000 1.227 335 F CA -0.378 57.623 58.000 0.001 0.000 1.179 335 F CB 0.323 39.338 39.000 0.025 0.000 1.280 335 F HN 0.566 nan 8.300 nan 0.000 0.548 336 T N -2.479 112.210 114.554 0.224 0.000 3.007 336 T HA -0.156 4.195 4.350 0.001 0.000 0.270 336 T C 0.978 175.736 174.700 0.098 0.000 1.107 336 T CA 1.127 63.289 62.100 0.104 0.000 1.118 336 T CB -0.692 68.210 68.868 0.056 0.000 0.889 336 T HN 0.552 nan 8.240 nan 0.000 0.506 337 N N 1.137 119.920 118.700 0.139 0.000 2.322 337 N HA 0.253 4.993 4.740 0.001 0.000 0.194 337 N C 1.511 177.098 175.510 0.128 0.000 1.126 337 N CA 0.424 53.539 53.050 0.108 0.000 0.845 337 N CB -0.378 38.162 38.487 0.088 0.000 0.976 337 N HN 0.564 nan 8.380 nan 0.000 0.475 338 G N -0.377 108.515 108.800 0.154 0.000 2.205 338 G HA2 -0.296 3.664 3.960 0.001 0.000 0.261 338 G HA3 -0.296 3.664 3.960 0.001 0.000 0.261 338 G C -0.046 174.983 174.900 0.215 0.000 0.980 338 G CA 0.320 45.514 45.100 0.156 0.000 0.632 338 G HN 0.375 nan 8.290 nan 0.000 0.533 339 K N -0.304 120.240 120.400 0.239 0.000 2.154 339 K HA 0.438 4.759 4.320 0.001 0.000 0.264 339 K C -0.003 176.766 176.600 0.281 0.000 1.008 339 K CA -0.445 55.977 56.287 0.225 0.000 0.937 339 K CB 0.626 33.284 32.500 0.263 0.000 1.002 339 K HN 0.207 nan 8.250 nan 0.000 0.469 340 W N 0.620 121.812 121.300 -0.180 0.000 2.516 340 W HA 0.353 5.014 4.660 0.002 0.000 0.343 340 W C 0.368 176.824 176.519 -0.106 0.000 1.094 340 W CA -0.700 56.441 57.345 -0.340 0.000 1.250 340 W CB 0.165 29.217 29.460 -0.680 0.000 1.308 340 W HN 0.537 nan 8.180 nan 0.000 0.588 341 N N 1.394 120.120 118.700 0.044 0.000 2.406 341 N HA 0.142 4.883 4.740 0.001 0.000 0.283 341 N C -1.548 174.075 175.510 0.188 0.000 1.074 341 N CA -0.496 52.652 53.050 0.164 0.000 0.916 341 N CB 1.270 39.752 38.487 -0.009 0.000 1.639 341 N HN 0.335 nan 8.380 nan 0.000 0.485 342 D N 1.416 121.973 120.400 0.261 0.000 2.345 342 D HA 0.371 5.012 4.640 0.001 0.000 0.247 342 D C -0.220 176.177 176.300 0.161 0.000 1.108 342 D CA -0.017 54.118 54.000 0.225 0.000 0.894 342 D CB 1.418 42.351 40.800 0.221 0.000 1.203 342 D HN 0.516 nan 8.370 nan 0.000 0.430 343 R N 0.580 121.183 120.500 0.173 0.000 2.774 343 R HA 0.632 4.972 4.340 0.001 0.000 0.272 343 R C -1.381 175.022 176.300 0.171 0.000 1.000 343 R CA -0.745 55.449 56.100 0.157 0.000 0.906 343 R CB 1.659 32.042 30.300 0.139 0.000 1.227 343 R HN 0.534 nan 8.270 nan 0.000 0.468 344 A N 1.776 124.682 122.820 0.143 0.000 2.520 344 A HA 0.112 4.433 4.320 0.001 0.000 0.245 344 A C 0.928 178.621 177.584 0.182 0.000 1.072 344 A CA -0.052 52.056 52.037 0.119 0.000 0.761 344 A CB -0.393 18.667 19.000 0.099 0.000 1.004 344 A HN 0.967 nan 8.150 nan 0.000 0.499 345 c N 2.363 121.010 118.600 0.078 0.000 2.419 345 c HA -0.030 4.541 4.570 0.001 0.000 0.283 345 c C 2.573 176.759 174.090 0.160 0.000 1.373 345 c CA 0.945 57.287 56.329 0.023 0.000 1.781 345 c CB -1.420 41.002 42.510 -0.146 0.000 1.886 345 c HN 0.998 nan 8.230 nan 0.000 0.520 346 G N 0.226 109.115 108.800 0.149 0.000 2.534 346 G HA2 -0.033 3.928 3.960 0.001 0.000 0.217 346 G HA3 -0.033 3.928 3.960 0.001 0.000 0.217 346 G C 0.635 175.653 174.900 0.197 0.000 1.128 346 G CA 0.284 45.473 45.100 0.149 0.000 0.784 346 G HN 0.476 nan 8.290 nan 0.000 0.542 347 E N 0.596 120.952 120.200 0.259 0.000 2.392 347 E HA 0.237 4.588 4.350 0.001 0.000 0.259 347 E C -0.114 176.661 176.600 0.291 0.000 1.108 347 E CA 0.121 56.653 56.400 0.221 0.000 0.916 347 E CB 0.806 30.604 29.700 0.163 0.000 0.989 347 E HN 0.205 nan 8.360 nan 0.000 0.432 348 K N 2.265 122.755 120.400 0.150 0.000 2.213 348 K HA 0.406 4.726 4.320 0.001 0.000 0.270 348 K C 0.156 176.734 176.600 -0.036 0.000 1.002 348 K CA -0.659 55.714 56.287 0.142 0.000 0.868 348 K CB 1.292 33.858 32.500 0.111 0.000 1.093 348 K HN 0.118 nan 8.250 nan 0.000 0.454 349 R N 1.483 121.915 120.500 -0.113 0.000 2.836 349 R HA 0.348 4.689 4.340 0.001 0.000 0.269 349 R C -0.828 175.421 176.300 -0.085 0.000 1.010 349 R CA -1.363 54.552 56.100 -0.308 0.000 0.930 349 R CB 0.882 30.592 30.300 -0.983 0.000 1.218 349 R HN 0.439 nan 8.270 nan 0.000 0.473 350 L N 1.331 122.494 121.223 -0.099 0.000 2.540 350 L HA 0.045 4.386 4.340 0.001 0.000 0.276 350 L C -0.523 176.326 176.870 -0.034 0.000 1.212 350 L CA 0.387 55.194 54.840 -0.055 0.000 0.893 350 L CB 0.533 42.545 42.059 -0.078 0.000 1.138 350 L HN 0.260 nan 8.230 nan 0.000 0.491 351 V N 6.573 126.446 119.914 -0.069 0.000 2.408 351 V HA 0.330 4.450 4.120 0.001 0.000 0.267 351 V C -0.136 175.891 176.094 -0.112 0.000 1.047 351 V CA -0.375 61.883 62.300 -0.071 0.000 0.937 351 V CB 1.060 32.797 31.823 -0.143 0.000 0.999 351 V HN 0.541 nan 8.190 nan 0.000 0.472 352 V N 4.891 124.773 119.914 -0.053 0.000 2.525 352 V HA 0.430 4.551 4.120 0.001 0.000 0.299 352 V C -0.126 175.964 176.094 -0.006 0.000 1.034 352 V CA -0.492 61.786 62.300 -0.036 0.000 0.863 352 V CB 1.724 33.504 31.823 -0.073 0.000 0.999 352 V HN 0.946 nan 8.190 nan 0.000 0.423 353 c N 3.604 122.210 118.600 0.010 0.000 2.401 353 c HA 0.805 5.376 4.570 0.001 0.000 0.356 353 c C 0.148 174.158 174.090 -0.134 0.000 1.192 353 c CA -0.736 55.514 56.329 -0.131 0.000 2.028 353 c CB 1.342 43.681 42.510 -0.285 0.000 2.344 353 c HN 1.015 nan 8.230 nan 0.000 0.525 354 E N 0.393 120.364 120.200 -0.381 0.000 2.238 354 E HA 0.787 5.137 4.350 0.001 0.000 0.267 354 E C -1.682 174.494 176.600 -0.706 0.000 0.887 354 E CA -0.333 55.860 56.400 -0.345 0.000 0.769 354 E CB 1.361 30.939 29.700 -0.202 0.000 1.187 354 E HN 0.513 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.889 119.950 -0.102 0.000 2.286 355 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 355 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574