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 1iv3_1_B DATA FIRST_RESID 202 DATA SEQUENCE RIGYGEDSHR LEEGRPLYLC GLLIPSPVGA LAHSDGDAAM HALTDALLSA DATA SEQUENCE YGLGDIGLLF PDTDPRWRGE RSEVFLREAM RLVEARGAKL LQASLVLTLD DATA SEQUENCE RPKLGPHRKA LVDSLSRLMR LPQDRIGLTF KTSEGLAPSH VQARAVVLLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 202 R HA 0.000 nan 4.340 nan 0.000 0.208 202 R C 0.000 176.271 176.300 -0.049 0.000 0.893 202 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 202 R CB 0.000 30.158 30.300 -0.237 0.000 0.687 203 I N 0.430 120.971 120.570 -0.047 0.000 2.689 203 I HA 0.816 4.986 4.170 -0.000 0.000 0.299 203 I C -0.642 175.483 176.117 0.014 0.000 1.059 203 I CA -0.410 60.889 61.300 -0.001 0.000 1.055 203 I CB 2.300 40.304 38.000 0.006 0.000 1.243 203 I HN 0.744 nan 8.210 nan 0.000 0.425 204 G N 4.355 113.189 108.800 0.057 0.000 2.659 204 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 204 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 204 G C -2.492 172.498 174.900 0.150 0.000 1.369 204 G CA -0.351 44.801 45.100 0.085 0.000 0.937 204 G HN 0.483 nan 8.290 nan 0.000 0.485 205 Y N 0.590 120.898 120.300 0.014 0.000 2.373 205 Y HA 0.692 5.241 4.550 -0.000 0.000 0.336 205 Y C 0.077 175.992 175.900 0.023 0.000 0.979 205 Y CA -0.638 57.472 58.100 0.016 0.000 1.080 205 Y CB 2.184 40.649 38.460 0.008 0.000 1.190 205 Y HN 0.842 nan 8.280 nan 0.000 0.446 206 G N 4.442 112.889 108.800 -0.589 0.000 2.612 206 G HA2 0.642 4.602 3.960 -0.000 0.000 0.298 206 G HA3 0.642 4.602 3.960 -0.000 0.000 0.298 206 G C -1.783 172.821 174.900 -0.492 0.000 1.336 206 G CA -0.900 43.971 45.100 -0.383 0.000 0.953 206 G HN 0.577 nan 8.290 nan 0.000 0.482 207 E N -0.321 119.723 120.200 -0.259 0.000 2.367 207 E HA 0.534 4.884 4.350 -0.000 0.000 0.273 207 E C -1.772 174.797 176.600 -0.052 0.000 0.903 207 E CA -0.755 55.546 56.400 -0.166 0.000 0.764 207 E CB 3.153 32.787 29.700 -0.109 0.000 1.252 207 E HN 0.464 nan 8.360 nan 0.000 0.446 208 D N 0.139 120.528 120.400 -0.019 0.000 2.655 208 D HA 0.436 5.076 4.640 -0.000 0.000 0.229 208 D C -1.806 174.478 176.300 -0.027 0.000 1.229 208 D CA -0.322 53.680 54.000 0.003 0.000 0.807 208 D CB 1.806 42.682 40.800 0.128 0.000 1.514 208 D HN 0.395 nan 8.370 nan 0.000 0.444 209 S N 1.403 117.018 115.700 -0.142 0.000 2.556 209 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 209 S C -1.513 172.890 174.600 -0.328 0.000 1.135 209 S CA -0.846 57.297 58.200 -0.095 0.000 0.858 209 S CB 1.728 64.908 63.200 -0.033 0.000 1.114 209 S HN 0.499 nan 8.310 nan 0.000 0.468 210 H N 0.436 119.600 119.070 0.156 0.000 2.930 210 H HA 0.459 5.015 4.556 -0.000 0.000 0.371 210 H C -0.532 174.830 175.328 0.058 0.000 1.169 210 H CA -0.673 55.449 56.048 0.122 0.000 1.157 210 H CB 1.986 31.780 29.762 0.054 0.000 1.789 210 H HN 0.714 nan 8.280 nan 0.000 0.547 211 R N 1.963 122.489 120.500 0.043 0.000 2.537 211 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 211 R C -0.523 175.684 176.300 -0.155 0.000 1.058 211 R CA -0.236 55.660 56.100 -0.340 0.000 1.057 211 R CB 0.337 30.485 30.300 -0.252 0.000 0.973 211 R HN 0.398 nan 8.270 nan 0.000 0.438 212 L N 3.272 124.374 121.223 -0.201 0.000 2.322 212 L HA 0.394 4.734 4.340 -0.000 0.000 0.279 212 L C -0.300 176.508 176.870 -0.103 0.000 1.036 212 L CA -0.462 54.315 54.840 -0.106 0.000 0.807 212 L CB 1.786 43.799 42.059 -0.077 0.000 1.226 212 L HN 0.610 nan 8.230 nan 0.000 0.433 213 E N 1.550 121.704 120.200 -0.078 0.000 2.266 213 E HA 0.264 4.614 4.350 -0.000 0.000 0.268 213 E C -1.082 175.484 176.600 -0.057 0.000 0.879 213 E CA -0.641 55.719 56.400 -0.066 0.000 0.762 213 E CB 1.672 31.337 29.700 -0.059 0.000 1.199 213 E HN 0.322 nan 8.360 nan 0.000 0.422 214 E N 1.087 121.258 120.200 -0.048 0.000 2.413 214 E HA 0.180 4.530 4.350 -0.000 0.000 0.263 214 E C 0.709 177.282 176.600 -0.044 0.000 1.015 214 E CA 1.016 57.389 56.400 -0.044 0.000 0.916 214 E CB 0.679 30.358 29.700 -0.035 0.000 0.947 214 E HN 0.859 nan 8.360 nan 0.000 0.440 215 G N 2.984 111.755 108.800 -0.048 0.000 2.184 215 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 215 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 215 G C 0.256 175.125 174.900 -0.052 0.000 0.975 215 G CA 0.530 45.602 45.100 -0.046 0.000 0.642 215 G HN 0.461 nan 8.290 nan 0.000 0.536 216 R N 0.624 121.087 120.500 -0.062 0.000 2.536 216 R HA 0.543 4.883 4.340 -0.000 0.000 0.279 216 R C -2.504 173.732 176.300 -0.108 0.000 1.001 216 R CA -1.964 54.097 56.100 -0.064 0.000 1.027 216 R CB 0.896 31.164 30.300 -0.053 0.000 1.096 216 R HN 0.077 nan 8.270 nan 0.000 0.502 217 P HA 0.018 nan 4.420 nan 0.000 0.271 217 P C -1.115 175.952 177.300 -0.388 0.000 1.218 217 P CA -0.390 62.538 63.100 -0.287 0.000 0.780 217 P CB 0.529 32.038 31.700 -0.319 0.000 0.901 218 L N 4.237 125.170 121.223 -0.484 0.000 2.282 218 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 218 L C -1.392 175.110 176.870 -0.612 0.000 1.033 218 L CA -0.517 54.079 54.840 -0.407 0.000 0.807 218 L CB 0.113 42.013 42.059 -0.264 0.000 1.209 218 L HN 0.208 nan 8.230 nan 0.000 0.423 219 Y N 5.852 126.074 120.300 -0.130 0.000 2.335 219 Y HA 0.701 5.251 4.550 -0.000 0.000 0.338 219 Y C -0.537 175.283 175.900 -0.133 0.000 0.977 219 Y CA -0.571 57.449 58.100 -0.134 0.000 1.114 219 Y CB 1.517 39.893 38.460 -0.140 0.000 1.182 219 Y HN 0.432 nan 8.280 nan 0.000 0.463 220 L N 2.229 123.460 121.223 0.013 0.000 2.455 220 L HA 0.357 4.697 4.340 -0.000 0.000 0.264 220 L C -0.247 176.627 176.870 0.006 0.000 0.968 220 L CA -0.961 53.873 54.840 -0.010 0.000 0.827 220 L CB 2.179 44.212 42.059 -0.043 0.000 1.317 220 L HN 0.890 nan 8.230 nan 0.000 0.407 221 C N 2.407 121.714 119.300 0.012 0.000 4.331 221 C HA -0.142 4.318 4.460 -0.000 0.000 0.293 221 C C 1.485 176.480 174.990 0.008 0.000 1.436 221 C CA 0.784 59.814 59.018 0.021 0.000 1.993 221 C CB -2.454 25.316 27.740 0.049 0.000 1.266 221 C HN 1.385 nan 8.230 nan 0.000 0.795 222 G N -1.523 107.274 108.800 -0.004 0.000 2.194 222 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 222 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 222 G C -0.117 174.797 174.900 0.024 0.000 0.987 222 G CA 0.275 45.364 45.100 -0.019 0.000 0.635 222 G HN 0.740 nan 8.290 nan 0.000 0.520 223 L N 1.140 122.393 121.223 0.050 0.000 2.331 223 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 223 L C 0.576 177.497 176.870 0.086 0.000 1.022 223 L CA -1.204 53.668 54.840 0.052 0.000 0.812 223 L CB 1.698 43.752 42.059 -0.007 0.000 1.257 223 L HN 0.041 nan 8.230 nan 0.000 0.435 224 L N 4.366 125.622 121.223 0.056 0.000 2.361 224 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 224 L C -0.582 176.147 176.870 -0.235 0.000 1.113 224 L CA 0.076 54.819 54.840 -0.161 0.000 0.849 224 L CB 0.671 42.680 42.059 -0.083 0.000 1.155 224 L HN 0.420 nan 8.230 nan 0.000 0.452 225 I N 7.553 127.919 120.570 -0.340 0.000 2.355 225 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 225 I C -2.042 173.881 176.117 -0.324 0.000 0.999 225 I CA -2.478 58.572 61.300 -0.417 0.000 1.163 225 I CB 1.310 39.041 38.000 -0.448 0.000 1.316 225 I HN 0.360 nan 8.210 nan 0.000 0.454 226 P HA 0.101 nan 4.420 nan 0.000 0.262 226 P C -0.236 176.989 177.300 -0.125 0.000 1.182 226 P CA 0.457 63.475 63.100 -0.137 0.000 0.761 226 P CB 0.703 32.374 31.700 -0.048 0.000 0.795 227 S N 2.847 118.478 115.700 -0.115 0.000 2.565 227 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 227 S C -2.288 172.261 174.600 -0.085 0.000 1.144 227 S CA -0.947 57.191 58.200 -0.103 0.000 0.849 227 S CB 0.881 63.997 63.200 -0.139 0.000 1.103 227 S HN 0.223 nan 8.310 nan 0.000 0.455 228 P HA 0.173 nan 4.420 nan 0.000 0.236 228 P C 0.197 177.460 177.300 -0.062 0.000 1.177 228 P CA 0.516 63.582 63.100 -0.055 0.000 0.773 228 P CB -0.181 31.494 31.700 -0.041 0.000 0.878 229 V N -4.194 115.675 119.914 -0.074 0.000 3.007 229 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 229 V C -0.515 175.521 176.094 -0.097 0.000 1.120 229 V CA -0.652 61.604 62.300 -0.075 0.000 0.980 229 V CB 1.781 33.567 31.823 -0.062 0.000 1.033 229 V HN 0.131 nan 8.190 nan 0.000 0.429 230 G N 0.531 109.276 108.800 -0.092 0.000 2.692 230 G HA2 0.820 4.780 3.960 -0.000 0.000 0.291 230 G HA3 0.820 4.780 3.960 -0.000 0.000 0.291 230 G C -0.648 174.205 174.900 -0.079 0.000 1.423 230 G CA -0.401 44.635 45.100 -0.107 0.000 0.843 230 G HN 1.639 nan 8.290 nan 0.000 0.486 231 A N -0.064 122.712 122.820 -0.074 0.000 2.477 231 A HA 0.523 4.843 4.320 -0.000 0.000 0.246 231 A C 0.147 177.693 177.584 -0.062 0.000 1.078 231 A CA -0.221 51.777 52.037 -0.065 0.000 0.770 231 A CB 0.560 19.480 19.000 -0.134 0.000 1.011 231 A HN 1.545 nan 8.150 nan 0.000 0.494 232 L N 3.023 124.214 121.223 -0.053 0.000 2.295 232 L HA 0.633 4.973 4.340 -0.000 0.000 0.288 232 L C 0.088 176.921 176.870 -0.063 0.000 1.079 232 L CA 0.770 55.572 54.840 -0.063 0.000 0.830 232 L CB 0.155 42.176 42.059 -0.063 0.000 1.200 232 L HN 0.975 nan 8.230 nan 0.000 0.438 233 A N 3.273 126.028 122.820 -0.109 0.000 2.601 233 A HA 0.420 4.739 4.320 -0.000 0.000 0.291 233 A C -0.169 177.323 177.584 -0.155 0.000 1.075 233 A CA -0.597 51.379 52.037 -0.103 0.000 0.671 233 A CB 0.694 19.648 19.000 -0.077 0.000 1.277 233 A HN 0.693 nan 8.150 nan 0.000 0.417 234 H N 0.337 119.457 119.070 0.084 0.000 2.525 234 H HA 0.088 4.644 4.556 -0.000 0.000 0.275 234 H C 1.647 177.032 175.328 0.094 0.000 0.984 234 H CA 1.456 57.552 56.048 0.081 0.000 1.264 234 H CB 0.286 30.099 29.762 0.085 0.000 1.432 234 H HN 0.748 nan 8.280 nan 0.000 0.549 235 S N 1.044 116.869 115.700 0.209 0.000 2.671 235 S HA 0.008 4.478 4.470 -0.000 0.000 0.272 235 S C 1.191 175.818 174.600 0.045 0.000 1.174 235 S CA -0.136 58.176 58.200 0.186 0.000 1.004 235 S CB 1.383 64.783 63.200 0.334 0.000 1.077 235 S HN 0.271 nan 8.310 nan 0.000 0.553 236 D N -1.100 119.287 120.400 -0.022 0.000 2.371 236 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 236 D C 1.387 177.607 176.300 -0.132 0.000 0.986 236 D CA 0.820 54.753 54.000 -0.112 0.000 0.899 236 D CB -1.131 39.460 40.800 -0.348 0.000 0.902 236 D HN 1.247 nan 8.370 nan 0.000 0.530 237 G N 0.584 109.199 108.800 -0.309 0.000 2.179 237 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 237 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 237 G C -0.135 174.449 174.900 -0.528 0.000 1.010 237 G CA 0.222 44.881 45.100 -0.735 0.000 0.736 237 G HN 0.558 nan 8.290 nan 0.000 0.513 238 D N 0.638 120.754 120.400 -0.474 0.000 2.416 238 D HA 0.519 5.159 4.640 -0.000 0.000 0.240 238 D C 1.614 177.714 176.300 -0.332 0.000 1.250 238 D CA 0.528 54.352 54.000 -0.295 0.000 0.967 238 D CB 0.390 41.061 40.800 -0.216 0.000 1.059 238 D HN 0.386 nan 8.370 nan 0.000 0.512 239 A N 3.935 126.707 122.820 -0.080 0.000 1.972 239 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 239 A C 2.142 179.752 177.584 0.043 0.000 1.169 239 A CA 1.670 53.748 52.037 0.068 0.000 0.635 239 A CB -0.273 18.813 19.000 0.145 0.000 0.810 239 A HN 0.603 nan 8.150 nan 0.000 0.446 240 A N -0.561 122.269 122.820 0.016 0.000 1.858 240 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 240 A C 2.206 179.812 177.584 0.037 0.000 1.190 240 A CA 1.933 53.990 52.037 0.035 0.000 0.617 240 A CB -0.511 18.514 19.000 0.041 0.000 0.827 240 A HN 0.422 nan 8.150 nan 0.000 0.443 241 M N -0.660 118.945 119.600 0.008 0.000 2.108 241 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 241 M C 2.005 178.405 176.300 0.166 0.000 1.066 241 M CA 1.745 57.072 55.300 0.046 0.000 1.107 241 M CB -1.649 30.951 32.600 -0.001 0.000 1.356 241 M HN 0.627 nan 8.290 nan 0.000 0.406 242 H N -0.519 118.592 119.070 0.068 0.000 2.321 242 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 242 H C 2.123 177.477 175.328 0.044 0.000 1.087 242 H CA 0.972 57.073 56.048 0.089 0.000 1.319 242 H CB 0.121 29.974 29.762 0.151 0.000 1.379 242 H HN 0.441 nan 8.280 nan 0.000 0.501 243 A N 1.116 124.028 122.820 0.154 0.000 1.902 243 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 243 A C 2.398 179.988 177.584 0.011 0.000 1.181 243 A CA 1.145 53.202 52.037 0.034 0.000 0.623 243 A CB -0.745 18.247 19.000 -0.013 0.000 0.818 243 A HN 0.263 nan 8.150 nan 0.000 0.443 244 L N -0.849 120.397 121.223 0.039 0.000 2.093 244 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 244 L C 2.798 179.696 176.870 0.047 0.000 1.085 244 L CA 1.672 56.531 54.840 0.032 0.000 0.755 244 L CB -0.745 41.336 42.059 0.037 0.000 0.904 244 L HN 0.353 nan 8.230 nan 0.000 0.435 245 T N -1.085 113.512 114.554 0.071 0.000 2.674 245 T HA -0.186 4.164 4.350 -0.000 0.000 0.265 245 T C 1.476 176.222 174.700 0.076 0.000 1.039 245 T CA 1.489 63.638 62.100 0.082 0.000 1.150 245 T CB -0.233 68.696 68.868 0.101 0.000 0.864 245 T HN 0.266 nan 8.240 nan 0.000 0.427 246 D N 1.184 121.617 120.400 0.056 0.000 2.123 246 D HA -0.041 4.599 4.640 -0.000 0.000 0.196 246 D C 2.316 178.629 176.300 0.022 0.000 0.992 246 D CA 1.275 55.291 54.000 0.028 0.000 0.833 246 D CB -0.480 40.319 40.800 -0.001 0.000 0.954 246 D HN 0.384 nan 8.370 nan 0.000 0.455 247 A N 0.337 123.160 122.820 0.006 0.000 1.902 247 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 247 A C 2.409 180.030 177.584 0.061 0.000 1.181 247 A CA 0.984 53.033 52.037 0.019 0.000 0.623 247 A CB -0.739 18.260 19.000 -0.001 0.000 0.818 247 A HN 0.235 nan 8.150 nan 0.000 0.443 248 L N -0.683 120.583 121.223 0.071 0.000 2.017 248 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 248 L C 2.575 179.524 176.870 0.131 0.000 1.073 248 L CA 1.139 56.042 54.840 0.104 0.000 0.745 248 L CB -0.573 41.539 42.059 0.089 0.000 0.894 248 L HN 0.371 nan 8.230 nan 0.000 0.432 249 L N -1.104 120.177 121.223 0.097 0.000 2.042 249 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 249 L C 2.817 179.746 176.870 0.097 0.000 1.076 249 L CA 1.364 56.256 54.840 0.088 0.000 0.749 249 L CB -0.624 41.461 42.059 0.044 0.000 0.893 249 L HN 0.242 nan 8.230 nan 0.000 0.432 250 S N -0.291 115.453 115.700 0.075 0.000 2.399 250 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 250 S C 2.063 176.697 174.600 0.055 0.000 1.022 250 S CA 1.087 59.323 58.200 0.060 0.000 0.983 250 S CB -0.095 63.140 63.200 0.059 0.000 0.803 250 S HN 0.444 nan 8.310 nan 0.000 0.480 251 A N -0.867 121.996 122.820 0.072 0.000 2.125 251 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 251 A C 1.272 178.755 177.584 -0.169 0.000 1.156 251 A CA 1.034 53.063 52.037 -0.014 0.000 0.671 251 A CB -0.488 18.532 19.000 0.034 0.000 0.794 251 A HN 0.710 nan 8.150 nan 0.000 0.459 252 Y N -1.520 118.789 120.300 0.015 0.000 2.588 252 Y HA 0.383 4.933 4.550 -0.000 0.000 0.247 252 Y C 1.553 177.455 175.900 0.003 0.000 1.157 252 Y CA -0.085 58.021 58.100 0.009 0.000 1.215 252 Y CB 0.421 38.886 38.460 0.009 0.000 1.245 252 Y HN 0.371 nan 8.280 nan 0.000 0.534 253 G N 0.984 109.839 108.800 0.091 0.000 2.198 253 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 253 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 253 G C 0.755 175.684 174.900 0.049 0.000 1.025 253 G CA 0.664 45.794 45.100 0.051 0.000 0.769 253 G HN 0.469 nan 8.290 nan 0.000 0.507 254 L N -0.473 120.786 121.223 0.060 0.000 2.599 254 L HA 0.418 4.758 4.340 -0.000 0.000 0.230 254 L C 1.868 178.722 176.870 -0.027 0.000 1.141 254 L CA 0.874 55.726 54.840 0.019 0.000 0.877 254 L CB -0.362 41.709 42.059 0.020 0.000 1.009 254 L HN 1.035 nan 8.230 nan 0.000 0.447 255 G N 0.599 109.386 108.800 -0.022 0.000 2.358 255 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.198 255 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.198 255 G C -1.648 173.222 174.900 -0.050 0.000 1.220 255 G CA -0.146 44.924 45.100 -0.050 0.000 1.187 255 G HN 0.337 nan 8.290 nan 0.000 0.544 256 D N -1.712 118.637 120.400 -0.085 0.000 2.677 256 D HA 0.548 5.188 4.640 -0.000 0.000 0.298 256 D C 1.565 177.791 176.300 -0.123 0.000 1.250 256 D CA -0.119 53.839 54.000 -0.070 0.000 0.888 256 D CB 0.209 40.981 40.800 -0.046 0.000 1.397 256 D HN 1.288 nan 8.370 nan 0.000 0.461 257 I N -2.529 117.998 120.570 -0.071 0.000 2.614 257 I HA 0.140 4.310 4.170 -0.000 0.000 0.258 257 I C 1.709 177.732 176.117 -0.156 0.000 1.189 257 I CA 1.226 62.493 61.300 -0.054 0.000 1.462 257 I CB -0.624 37.348 38.000 -0.048 0.000 1.092 257 I HN 0.427 nan 8.210 nan 0.000 0.442 258 G N 1.955 110.679 108.800 -0.126 0.000 2.422 258 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 258 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 258 G C 1.566 176.387 174.900 -0.133 0.000 1.146 258 G CA 0.929 45.966 45.100 -0.106 0.000 0.769 258 G HN 0.392 nan 8.290 nan 0.000 0.547 259 L N 0.033 121.158 121.223 -0.163 0.000 2.068 259 L HA 0.280 4.620 4.340 -0.000 0.000 0.204 259 L C 2.516 179.216 176.870 -0.283 0.000 1.076 259 L CA 1.293 56.027 54.840 -0.176 0.000 0.753 259 L CB -0.221 41.748 42.059 -0.151 0.000 0.910 259 L HN 0.153 nan 8.230 nan 0.000 0.439 260 L N -2.040 118.874 121.223 -0.516 0.000 2.354 260 L HA 0.056 4.396 4.340 -0.000 0.000 0.212 260 L C 0.246 176.401 176.870 -1.190 0.000 1.091 260 L CA 0.308 54.604 54.840 -0.905 0.000 0.828 260 L CB -0.002 41.236 42.059 -1.368 0.000 0.973 260 L HN 0.144 nan 8.230 nan 0.000 0.461 261 F N 0.556 120.193 119.950 -0.522 0.000 2.679 261 F HA 0.354 4.881 4.527 0.000 0.000 0.354 261 F C -2.165 173.410 175.800 -0.375 0.000 1.423 261 F CA -2.704 54.826 58.000 -0.784 0.000 1.141 261 F CB -0.304 37.791 39.000 -1.508 0.000 1.168 261 F HN -0.118 nan 8.300 nan 0.000 0.530 262 P HA 0.134 nan 4.420 nan 0.000 0.274 262 P C 0.096 177.449 177.300 0.088 0.000 1.237 262 P CA -0.188 62.918 63.100 0.009 0.000 0.793 262 P CB 1.315 33.018 31.700 0.006 0.000 0.977 263 D N -0.474 119.966 120.400 0.066 0.000 2.378 263 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 263 D C 1.394 177.730 176.300 0.061 0.000 1.012 263 D CA 0.958 55.008 54.000 0.082 0.000 0.905 263 D CB -1.073 39.759 40.800 0.053 0.000 0.895 263 D HN 0.429 nan 8.370 nan 0.000 0.532 264 T N -2.736 111.851 114.554 0.054 0.000 3.035 264 T HA -0.094 4.256 4.350 -0.000 0.000 0.259 264 T C 0.822 175.548 174.700 0.045 0.000 1.078 264 T CA 0.025 62.146 62.100 0.035 0.000 1.132 264 T CB 0.015 68.896 68.868 0.022 0.000 0.900 264 T HN -0.097 nan 8.240 nan 0.000 0.480 265 D N 3.177 123.631 120.400 0.091 0.000 2.336 265 D HA 0.221 4.861 4.640 -0.000 0.000 0.249 265 D C -1.616 174.698 176.300 0.023 0.000 1.213 265 D CA -2.493 51.554 54.000 0.079 0.000 0.870 265 D CB 1.757 42.694 40.800 0.229 0.000 1.076 265 D HN 0.020 nan 8.370 nan 0.000 0.483 266 P HA -0.128 nan 4.420 nan 0.000 0.217 266 P C 1.146 178.360 177.300 -0.144 0.000 1.148 266 P CA 0.966 64.027 63.100 -0.065 0.000 0.828 266 P CB 0.275 31.930 31.700 -0.076 0.000 0.783 267 R N -1.753 118.525 120.500 -0.370 0.000 2.152 267 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 267 R C 1.941 177.955 176.300 -0.478 0.000 1.117 267 R CA 1.491 57.208 56.100 -0.638 0.000 0.981 267 R CB -0.523 29.077 30.300 -1.166 0.000 0.870 267 R HN 0.394 nan 8.270 nan 0.000 0.451 268 W N 0.358 121.766 121.300 0.180 0.000 2.915 268 W HA 0.183 4.843 4.660 -0.000 0.000 0.276 268 W C 0.654 177.337 176.519 0.273 0.000 1.215 268 W CA -1.090 56.440 57.345 0.308 0.000 1.514 268 W CB 0.362 29.942 29.460 0.201 0.000 1.017 268 W HN -0.140 nan 8.180 nan 0.000 0.598 269 R N 1.540 122.229 120.500 0.314 0.000 2.404 269 R HA 0.317 4.657 4.340 -0.000 0.000 0.315 269 R C 1.052 177.460 176.300 0.180 0.000 1.032 269 R CA 1.273 57.507 56.100 0.223 0.000 0.992 269 R CB 0.126 30.498 30.300 0.120 0.000 0.959 269 R HN 0.255 nan 8.270 nan 0.000 0.428 270 G N 2.452 111.364 108.800 0.187 0.000 2.199 270 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 270 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 270 G C -0.050 174.893 174.900 0.071 0.000 0.982 270 G CA 0.178 45.344 45.100 0.111 0.000 0.632 270 G HN 0.622 nan 8.290 nan 0.000 0.529 271 E N 1.135 121.410 120.200 0.126 0.000 2.373 271 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 271 E C 1.300 177.760 176.600 -0.232 0.000 1.073 271 E CA -0.689 55.699 56.400 -0.021 0.000 0.894 271 E CB 0.397 30.150 29.700 0.089 0.000 1.008 271 E HN 0.728 nan 8.360 nan 0.000 0.420 272 R N 0.629 120.945 120.500 -0.307 0.000 2.615 272 R HA 0.308 4.648 4.340 -0.000 0.000 0.270 272 R C 0.969 176.879 176.300 -0.650 0.000 1.081 272 R CA -0.446 55.411 56.100 -0.404 0.000 1.154 272 R CB 0.216 30.305 30.300 -0.351 0.000 1.063 272 R HN 0.199 nan 8.270 nan 0.000 0.519 273 S N 0.318 115.705 115.700 -0.522 0.000 2.447 273 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 273 S C 1.494 175.818 174.600 -0.460 0.000 1.006 273 S CA 1.326 59.201 58.200 -0.541 0.000 0.957 273 S CB -0.263 62.877 63.200 -0.100 0.000 0.773 273 S HN 0.806 nan 8.310 nan 0.000 0.507 274 E N 1.171 121.167 120.200 -0.340 0.000 2.204 274 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 274 E C 1.632 178.080 176.600 -0.253 0.000 0.990 274 E CA 0.937 57.201 56.400 -0.226 0.000 0.821 274 E CB -0.028 29.577 29.700 -0.158 0.000 0.750 274 E HN 0.307 nan 8.360 nan 0.000 0.477 275 V N 0.600 120.277 119.914 -0.394 0.000 2.358 275 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 275 V C 1.890 177.823 176.094 -0.268 0.000 1.047 275 V CA 1.557 63.702 62.300 -0.258 0.000 1.035 275 V CB -0.602 31.097 31.823 -0.206 0.000 0.658 275 V HN 0.313 nan 8.190 nan 0.000 0.452 276 F N -0.356 119.298 119.950 -0.494 0.000 2.186 276 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 276 F C 2.059 177.517 175.800 -0.571 0.000 1.090 276 F CA 0.755 58.107 58.000 -1.079 0.000 1.307 276 F CB -1.342 36.828 39.000 -1.383 0.000 1.019 276 F HN 0.115 nan 8.300 nan 0.000 0.489 277 L N 0.659 121.798 121.223 -0.141 0.000 2.017 277 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 277 L C 2.483 179.338 176.870 -0.024 0.000 1.073 277 L CA 1.742 56.554 54.840 -0.046 0.000 0.745 277 L CB -0.475 41.566 42.059 -0.029 0.000 0.894 277 L HN -0.041 nan 8.230 nan 0.000 0.432 278 R N -0.683 119.794 120.500 -0.038 0.000 2.120 278 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 278 R C 2.183 178.509 176.300 0.043 0.000 1.123 278 R CA 1.322 57.425 56.100 0.005 0.000 0.975 278 R CB -0.260 30.043 30.300 0.005 0.000 0.866 278 R HN 0.450 nan 8.270 nan 0.000 0.446 279 E N 0.943 121.172 120.200 0.048 0.000 2.072 279 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 279 E C 1.807 178.493 176.600 0.143 0.000 0.982 279 E CA 1.385 57.870 56.400 0.141 0.000 0.803 279 E CB -0.079 29.747 29.700 0.210 0.000 0.755 279 E HN 0.287 nan 8.360 nan 0.000 0.453 280 A N 0.499 123.402 122.820 0.138 0.000 1.902 280 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 280 A C 2.272 179.891 177.584 0.058 0.000 1.181 280 A CA 1.876 53.986 52.037 0.122 0.000 0.623 280 A CB -0.600 18.476 19.000 0.126 0.000 0.818 280 A HN 0.375 nan 8.150 nan 0.000 0.443 281 M N -1.343 118.284 119.600 0.045 0.000 2.108 281 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 281 M C 2.381 178.688 176.300 0.010 0.000 1.066 281 M CA 1.931 57.246 55.300 0.024 0.000 1.107 281 M CB -0.338 32.276 32.600 0.023 0.000 1.356 281 M HN 0.458 nan 8.290 nan 0.000 0.406 282 R N 0.975 121.494 120.500 0.030 0.000 2.091 282 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 282 R C 1.996 178.295 176.300 -0.003 0.000 1.136 282 R CA 1.466 57.581 56.100 0.025 0.000 0.959 282 R CB -0.310 30.027 30.300 0.062 0.000 0.856 282 R HN 0.372 nan 8.270 nan 0.000 0.437 283 L N 0.458 121.682 121.223 0.002 0.000 2.056 283 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 283 L C 2.531 179.317 176.870 -0.140 0.000 1.078 283 L CA 1.252 56.067 54.840 -0.041 0.000 0.749 283 L CB -0.482 41.567 42.059 -0.018 0.000 0.901 283 L HN 0.211 nan 8.230 nan 0.000 0.433 284 V N -3.392 116.423 119.914 -0.166 0.000 2.591 284 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 284 V C 1.977 177.876 176.094 -0.325 0.000 1.053 284 V CA 1.210 63.273 62.300 -0.394 0.000 1.068 284 V CB -0.550 31.098 31.823 -0.291 0.000 0.689 284 V HN 0.397 nan 8.190 nan 0.000 0.462 285 E N 1.314 121.426 120.200 -0.146 0.000 2.150 285 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 285 E C 2.274 178.818 176.600 -0.094 0.000 0.985 285 E CA 1.279 57.624 56.400 -0.091 0.000 0.814 285 E CB -0.337 29.342 29.700 -0.036 0.000 0.752 285 E HN 0.731 nan 8.360 nan 0.000 0.466 286 A N 0.710 123.472 122.820 -0.098 0.000 2.168 286 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 286 A C 1.741 179.270 177.584 -0.092 0.000 1.152 286 A CA 0.703 52.698 52.037 -0.071 0.000 0.716 286 A CB -0.063 18.908 19.000 -0.048 0.000 0.794 286 A HN 0.022 nan 8.150 nan 0.000 0.465 287 R N -1.504 118.888 120.500 -0.180 0.000 2.427 287 R HA 0.293 4.633 4.340 -0.000 0.000 0.262 287 R C 1.060 177.295 176.300 -0.109 0.000 0.943 287 R CA 0.602 56.593 56.100 -0.181 0.000 1.081 287 R CB 0.245 30.331 30.300 -0.357 0.000 1.166 287 R HN 0.576 nan 8.270 nan 0.000 0.534 288 G N 0.041 108.790 108.800 -0.086 0.000 2.157 288 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.239 288 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.239 288 G C 0.232 175.153 174.900 0.035 0.000 0.982 288 G CA -0.130 44.969 45.100 -0.002 0.000 0.650 288 G HN 0.469 nan 8.290 nan 0.000 0.527 289 A N -0.348 122.457 122.820 -0.025 0.000 2.445 289 A HA 0.653 4.973 4.320 -0.000 0.000 0.242 289 A C 0.393 178.019 177.584 0.069 0.000 1.075 289 A CA 0.712 52.809 52.037 0.100 0.000 0.777 289 A CB 0.351 19.375 19.000 0.040 0.000 1.013 289 A HN 0.424 nan 8.150 nan 0.000 0.493 290 K N 1.646 122.101 120.400 0.092 0.000 2.575 290 K HA 0.363 4.683 4.320 -0.000 0.000 0.236 290 K C -0.899 175.742 176.600 0.067 0.000 0.976 290 K CA -0.380 55.943 56.287 0.061 0.000 0.985 290 K CB 1.303 33.831 32.500 0.047 0.000 1.198 290 K HN 0.573 nan 8.250 nan 0.000 0.464 291 L N 3.823 125.083 121.223 0.062 0.000 2.559 291 L HA -0.034 4.306 4.340 -0.000 0.000 0.274 291 L C 0.008 176.904 176.870 0.044 0.000 1.205 291 L CA 0.597 55.473 54.840 0.059 0.000 0.907 291 L CB 0.276 42.365 42.059 0.050 0.000 1.153 291 L HN 0.644 nan 8.230 nan 0.000 0.490 292 L N 3.271 124.519 121.223 0.042 0.000 2.467 292 L HA 0.381 4.721 4.340 -0.000 0.000 0.213 292 L C 0.418 177.304 176.870 0.027 0.000 1.053 292 L CA 0.777 55.636 54.840 0.032 0.000 0.847 292 L CB -0.399 41.678 42.059 0.030 0.000 1.075 292 L HN 0.828 nan 8.230 nan 0.000 0.479 293 Q N -1.341 118.477 119.800 0.030 0.000 2.479 293 Q HA 0.671 5.011 4.340 -0.000 0.000 0.276 293 Q C -1.985 174.032 176.000 0.029 0.000 0.989 293 Q CA -0.452 55.366 55.803 0.025 0.000 0.864 293 Q CB 2.379 31.130 28.738 0.021 0.000 1.444 293 Q HN 0.071 nan 8.270 nan 0.000 0.388 294 A N 1.648 124.483 122.820 0.025 0.000 2.381 294 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 294 A C -1.404 176.191 177.584 0.019 0.000 1.049 294 A CA -0.409 51.644 52.037 0.026 0.000 0.715 294 A CB 2.135 21.151 19.000 0.027 0.000 1.222 294 A HN 0.403 nan 8.150 nan 0.000 0.428 295 S N 2.385 118.100 115.700 0.024 0.000 2.605 295 S HA 0.783 5.253 4.470 -0.000 0.000 0.308 295 S C -0.753 173.861 174.600 0.023 0.000 1.113 295 S CA -0.511 57.699 58.200 0.017 0.000 1.049 295 S CB 0.197 63.409 63.200 0.020 0.000 1.001 295 S HN 1.469 nan 8.310 nan 0.000 0.480 296 L N 2.236 123.465 121.223 0.010 0.000 2.469 296 L HA 0.953 5.293 4.340 -0.000 0.000 0.256 296 L C -1.743 175.136 176.870 0.016 0.000 1.006 296 L CA -1.135 53.717 54.840 0.019 0.000 0.832 296 L CB 1.900 43.972 42.059 0.021 0.000 1.421 296 L HN 0.313 nan 8.230 nan 0.000 0.410 297 V N 2.417 122.353 119.914 0.037 0.000 2.487 297 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 297 V C -0.176 175.972 176.094 0.090 0.000 1.028 297 V CA -0.340 61.992 62.300 0.053 0.000 0.860 297 V CB 1.666 33.520 31.823 0.052 0.000 0.991 297 V HN 0.582 nan 8.190 nan 0.000 0.427 298 L N 4.059 125.374 121.223 0.154 0.000 2.296 298 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 298 L C -0.044 176.921 176.870 0.158 0.000 1.023 298 L CA -0.157 54.785 54.840 0.170 0.000 0.812 298 L CB 1.869 44.074 42.059 0.243 0.000 1.223 298 L HN 0.587 nan 8.230 nan 0.000 0.421 299 T N 5.590 120.207 114.554 0.105 0.000 2.791 299 T HA 0.713 5.063 4.350 -0.000 0.000 0.288 299 T C -0.524 174.218 174.700 0.069 0.000 0.999 299 T CA -0.452 61.700 62.100 0.087 0.000 0.952 299 T CB 1.023 69.933 68.868 0.071 0.000 0.938 299 T HN 0.521 nan 8.240 nan 0.000 0.444 300 L N 0.349 121.606 121.223 0.056 0.000 2.612 300 L HA 0.652 4.992 4.340 -0.000 0.000 0.256 300 L C -0.931 175.954 176.870 0.024 0.000 0.949 300 L CA -1.024 53.838 54.840 0.038 0.000 0.867 300 L CB 1.832 43.902 42.059 0.018 0.000 1.417 300 L HN 0.157 nan 8.230 nan 0.000 0.414 301 D N 0.721 121.134 120.400 0.022 0.000 2.249 301 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 301 D C 0.159 176.460 176.300 0.001 0.000 0.962 301 D CA 1.054 55.064 54.000 0.016 0.000 0.860 301 D CB 0.303 41.115 40.800 0.020 0.000 0.955 301 D HN 0.607 nan 8.370 nan 0.000 0.505 302 R N -0.735 119.758 120.500 -0.011 0.000 2.710 302 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 302 R C -3.085 173.189 176.300 -0.043 0.000 1.021 302 R CA -1.489 54.596 56.100 -0.025 0.000 0.889 302 R CB 1.189 31.476 30.300 -0.022 0.000 1.243 302 R HN -0.227 nan 8.270 nan 0.000 0.464 303 P HA 0.181 nan 4.420 nan 0.000 0.293 303 P C -1.041 176.228 177.300 -0.053 0.000 1.304 303 P CA -0.598 62.474 63.100 -0.045 0.000 0.767 303 P CB 0.687 32.361 31.700 -0.044 0.000 1.247 304 K N 0.351 120.729 120.400 -0.036 0.000 2.322 304 K HA 0.197 4.517 4.320 -0.000 0.000 0.283 304 K C 1.071 177.623 176.600 -0.081 0.000 1.042 304 K CA -0.187 56.069 56.287 -0.052 0.000 0.958 304 K CB 0.337 32.819 32.500 -0.028 0.000 0.984 304 K HN 0.362 nan 8.250 nan 0.000 0.473 305 L N 2.117 123.196 121.223 -0.240 0.000 2.477 305 L HA 0.012 4.352 4.340 -0.000 0.000 0.220 305 L C 2.201 178.862 176.870 -0.348 0.000 1.106 305 L CA 0.409 54.969 54.840 -0.465 0.000 0.851 305 L CB -0.320 40.969 42.059 -1.283 0.000 0.994 305 L HN 0.985 nan 8.230 nan 0.000 0.462 306 G N 2.166 110.890 108.800 -0.125 0.000 2.574 306 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.220 306 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.220 306 G C -0.645 174.256 174.900 0.002 0.000 1.173 306 G CA 0.959 46.105 45.100 0.077 0.000 0.772 306 G HN 0.315 nan 8.290 nan 0.000 0.585 307 P HA -0.015 nan 4.420 nan 0.000 0.223 307 P C 0.522 177.587 177.300 -0.392 0.000 1.144 307 P CA 1.039 63.969 63.100 -0.284 0.000 0.783 307 P CB -0.074 31.364 31.700 -0.436 0.000 0.771 308 H N -2.727 116.327 119.070 -0.027 0.000 2.594 308 H HA 0.259 4.815 4.556 -0.000 0.000 0.279 308 H C 1.934 177.297 175.328 0.059 0.000 1.042 308 H CA -0.286 55.751 56.048 -0.018 0.000 1.177 308 H CB 0.094 29.809 29.762 -0.079 0.000 1.524 308 H HN -0.066 nan 8.280 nan 0.000 0.537 309 R N 1.642 122.263 120.500 0.202 0.000 2.083 309 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 309 R C 2.080 178.493 176.300 0.188 0.000 1.137 309 R CA 1.841 58.132 56.100 0.317 0.000 0.951 309 R CB 0.077 30.556 30.300 0.298 0.000 0.851 309 R HN 0.229 nan 8.270 nan 0.000 0.434 310 K N -0.290 120.179 120.400 0.115 0.000 2.026 310 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 310 K C 1.916 178.564 176.600 0.081 0.000 1.048 310 K CA 1.564 57.898 56.287 0.079 0.000 0.929 310 K CB -0.192 32.338 32.500 0.050 0.000 0.713 310 K HN 0.260 nan 8.250 nan 0.000 0.439 311 A N 1.192 124.068 122.820 0.093 0.000 1.898 311 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 311 A C 2.128 179.763 177.584 0.084 0.000 1.181 311 A CA 1.172 53.258 52.037 0.082 0.000 0.620 311 A CB -0.572 18.483 19.000 0.091 0.000 0.819 311 A HN 0.322 nan 8.150 nan 0.000 0.442 312 L N -0.580 120.714 121.223 0.119 0.000 2.012 312 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 312 L C 2.522 179.455 176.870 0.104 0.000 1.073 312 L CA 1.268 56.181 54.840 0.121 0.000 0.748 312 L CB -0.609 41.568 42.059 0.198 0.000 0.891 312 L HN 0.244 nan 8.230 nan 0.000 0.431 313 V N -0.454 119.523 119.914 0.106 0.000 2.358 313 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 313 V C 2.091 178.213 176.094 0.047 0.000 1.047 313 V CA 1.733 64.073 62.300 0.066 0.000 1.035 313 V CB -0.528 31.324 31.823 0.049 0.000 0.658 313 V HN 0.411 nan 8.190 nan 0.000 0.452 314 D N -0.227 120.201 120.400 0.047 0.000 2.149 314 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 314 D C 2.407 178.725 176.300 0.030 0.000 0.990 314 D CA 1.803 55.824 54.000 0.035 0.000 0.839 314 D CB -0.287 40.534 40.800 0.034 0.000 0.948 314 D HN 0.400 nan 8.370 nan 0.000 0.460 315 S N -0.419 115.302 115.700 0.035 0.000 2.356 315 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 315 S C 2.097 176.710 174.600 0.022 0.000 1.032 315 S CA 0.603 58.819 58.200 0.026 0.000 1.005 315 S CB -0.248 62.968 63.200 0.027 0.000 0.867 315 S HN 0.181 nan 8.310 nan 0.000 0.449 316 L N 1.023 122.264 121.223 0.030 0.000 2.083 316 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 316 L C 2.850 179.732 176.870 0.021 0.000 1.083 316 L CA 1.483 56.338 54.840 0.026 0.000 0.752 316 L CB -0.734 41.345 42.059 0.033 0.000 0.899 316 L HN 0.409 nan 8.230 nan 0.000 0.433 317 S N -0.012 115.701 115.700 0.021 0.000 2.368 317 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 317 S C 2.197 176.806 174.600 0.015 0.000 1.030 317 S CA 1.314 59.525 58.200 0.018 0.000 0.999 317 S CB -0.122 63.089 63.200 0.018 0.000 0.844 317 S HN 0.344 nan 8.310 nan 0.000 0.459 318 R N -0.375 120.133 120.500 0.014 0.000 2.066 318 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 318 R C 2.029 178.333 176.300 0.008 0.000 1.131 318 R CA 1.434 57.541 56.100 0.010 0.000 0.955 318 R CB -0.354 29.952 30.300 0.010 0.000 0.851 318 R HN 0.377 nan 8.270 nan 0.000 0.432 319 L N 0.239 121.465 121.223 0.006 0.000 2.093 319 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 319 L C 2.146 179.019 176.870 0.006 0.000 1.085 319 L CA 1.667 56.508 54.840 0.002 0.000 0.755 319 L CB -0.290 41.766 42.059 -0.004 0.000 0.904 319 L HN 0.253 nan 8.230 nan 0.000 0.435 320 M N -1.579 118.027 119.600 0.012 0.000 2.428 320 M HA 0.110 4.590 4.480 -0.000 0.000 0.239 320 M C 0.041 176.351 176.300 0.017 0.000 1.121 320 M CA 0.051 55.360 55.300 0.016 0.000 1.019 320 M CB 0.312 32.924 32.600 0.020 0.000 1.485 320 M HN 0.048 nan 8.290 nan 0.000 0.484 321 R N 1.143 121.652 120.500 0.014 0.000 3.333 321 R HA -0.151 4.189 4.340 -0.000 0.000 0.256 321 R C -1.278 175.032 176.300 0.016 0.000 1.010 321 R CA 0.373 56.481 56.100 0.014 0.000 0.680 321 R CB -2.334 27.974 30.300 0.013 0.000 1.102 321 R HN 0.369 nan 8.270 nan 0.000 0.440 322 L N 0.697 121.929 121.223 0.016 0.000 2.346 322 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 322 L C -1.738 175.140 176.870 0.014 0.000 1.007 322 L CA -2.387 52.462 54.840 0.016 0.000 0.818 322 L CB 1.776 43.846 42.059 0.018 0.000 1.284 322 L HN -0.116 nan 8.230 nan 0.000 0.424 323 P HA 0.053 nan 4.420 nan 0.000 0.272 323 P C -0.393 176.912 177.300 0.010 0.000 1.230 323 P CA -0.316 62.790 63.100 0.010 0.000 0.788 323 P CB 0.761 32.466 31.700 0.009 0.000 0.949 324 Q N 0.644 120.449 119.800 0.009 0.000 2.291 324 Q HA -0.128 4.212 4.340 -0.000 0.000 0.205 324 Q C 1.328 177.329 176.000 0.003 0.000 0.970 324 Q CA 1.376 57.183 55.803 0.007 0.000 0.876 324 Q CB -0.181 28.562 28.738 0.009 0.000 0.935 324 Q HN 0.640 nan 8.270 nan 0.000 0.455 325 D N -0.407 119.995 120.400 0.002 0.000 2.363 325 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 325 D C 1.158 177.459 176.300 0.000 0.000 1.020 325 D CA 0.306 54.306 54.000 -0.001 0.000 0.892 325 D CB 0.114 40.914 40.800 0.000 0.000 0.900 325 D HN 0.019 nan 8.370 nan 0.000 0.531 326 R N 0.313 120.816 120.500 0.004 0.000 2.432 326 R HA 0.253 4.593 4.340 -0.000 0.000 0.260 326 R C 0.029 176.333 176.300 0.007 0.000 0.935 326 R CA -0.333 55.772 56.100 0.007 0.000 1.080 326 R CB 0.842 31.149 30.300 0.011 0.000 1.155 326 R HN 0.205 nan 8.270 nan 0.000 0.531 327 I N 0.958 121.529 120.570 0.003 0.000 2.330 327 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 327 I C 0.500 176.610 176.117 -0.013 0.000 1.025 327 I CA -0.500 60.801 61.300 0.002 0.000 1.197 327 I CB 1.243 39.247 38.000 0.007 0.000 1.358 327 I HN -0.051 nan 8.210 nan 0.000 0.467 328 G N 7.255 116.045 108.800 -0.016 0.000 2.655 328 G HA2 0.486 4.446 3.960 -0.000 0.000 0.334 328 G HA3 0.486 4.446 3.960 -0.000 0.000 0.334 328 G C -1.018 173.847 174.900 -0.058 0.000 1.099 328 G CA -0.260 44.817 45.100 -0.037 0.000 1.075 328 G HN 0.393 nan 8.290 nan 0.000 0.463 329 L N 3.475 124.632 121.223 -0.109 0.000 2.305 329 L HA 0.799 5.139 4.340 -0.000 0.000 0.284 329 L C 0.293 176.939 176.870 -0.374 0.000 1.013 329 L CA -0.387 54.350 54.840 -0.173 0.000 0.819 329 L CB 1.876 43.855 42.059 -0.133 0.000 1.227 329 L HN 0.461 nan 8.230 nan 0.000 0.417 330 T N 1.058 115.408 114.554 -0.339 0.000 2.907 330 T HA 0.727 5.077 4.350 -0.000 0.000 0.292 330 T C -0.726 173.790 174.700 -0.308 0.000 1.043 330 T CA -0.527 61.320 62.100 -0.423 0.000 1.003 330 T CB 1.202 69.964 68.868 -0.176 0.000 1.084 330 T HN 0.176 nan 8.240 nan 0.000 0.483 331 F N 1.174 121.138 119.950 0.022 0.000 2.495 331 F HA 0.782 5.309 4.527 -0.000 0.000 0.327 331 F C 0.387 176.200 175.800 0.022 0.000 1.103 331 F CA -1.227 56.787 58.000 0.023 0.000 0.949 331 F CB 1.906 40.921 39.000 0.026 0.000 1.142 331 F HN 0.379 nan 8.300 nan 0.000 0.457 332 K N 0.610 121.144 120.400 0.222 0.000 2.482 332 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 332 K C -0.399 176.261 176.600 0.100 0.000 0.969 332 K CA -0.715 55.648 56.287 0.128 0.000 0.842 332 K CB 2.218 34.772 32.500 0.090 0.000 1.359 332 K HN 0.731 nan 8.250 nan 0.000 0.441 333 T N -2.804 111.793 114.554 0.071 0.000 2.912 333 T HA 0.209 4.559 4.350 -0.000 0.000 0.280 333 T C 1.062 175.790 174.700 0.046 0.000 0.989 333 T CA -0.353 61.778 62.100 0.051 0.000 0.995 333 T CB 1.092 69.983 68.868 0.039 0.000 1.077 333 T HN 0.472 nan 8.240 nan 0.000 0.531 334 S N -0.402 115.323 115.700 0.041 0.000 2.593 334 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 334 S C 0.448 175.065 174.600 0.029 0.000 0.966 334 S CA -0.002 58.220 58.200 0.037 0.000 0.914 334 S CB -0.744 62.479 63.200 0.039 0.000 0.776 334 S HN 0.800 nan 8.310 nan 0.000 0.523 335 E N 0.345 120.562 120.200 0.028 0.000 2.440 335 E HA -0.227 4.123 4.350 -0.000 0.000 0.246 335 E C 0.955 177.567 176.600 0.021 0.000 1.165 335 E CA 0.883 57.296 56.400 0.023 0.000 0.726 335 E CB -2.176 27.537 29.700 0.021 0.000 1.271 335 E HN 1.128 nan 8.360 nan 0.000 0.397 336 G N -0.722 108.092 108.800 0.024 0.000 2.199 336 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.254 336 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.254 336 G C 0.788 175.702 174.900 0.024 0.000 0.982 336 G CA 0.542 45.655 45.100 0.023 0.000 0.632 336 G HN 0.339 nan 8.290 nan 0.000 0.529 337 L N 0.768 122.005 121.223 0.023 0.000 2.093 337 L HA 0.620 4.960 4.340 -0.000 0.000 0.208 337 L C 1.857 178.741 176.870 0.023 0.000 1.085 337 L CA 2.861 57.712 54.840 0.018 0.000 0.755 337 L CB -0.089 41.978 42.059 0.013 0.000 0.904 337 L HN 1.129 nan 8.230 nan 0.000 0.435 338 A N -1.106 121.738 122.820 0.039 0.000 3.409 338 A HA 0.507 4.827 4.320 -0.000 0.000 0.282 338 A C -2.053 175.591 177.584 0.101 0.000 1.064 338 A CA -0.526 51.551 52.037 0.067 0.000 0.889 338 A CB -0.078 18.942 19.000 0.034 0.000 1.251 338 A HN 0.158 nan 8.150 nan 0.000 0.538 339 P HA 0.040 nan 4.420 nan 0.000 0.241 339 P C 0.704 178.037 177.300 0.056 0.000 1.191 339 P CA 0.916 64.051 63.100 0.059 0.000 0.771 339 P CB 0.516 32.240 31.700 0.040 0.000 0.929 340 S N -1.495 114.262 115.700 0.095 0.000 2.650 340 S HA 0.173 4.643 4.470 -0.000 0.000 0.240 340 S C 0.181 174.702 174.600 -0.133 0.000 1.007 340 S CA -0.352 57.843 58.200 -0.009 0.000 0.984 340 S CB -0.073 63.103 63.200 -0.040 0.000 0.910 340 S HN 0.265 nan 8.310 nan 0.000 0.509 341 H N -0.250 118.830 119.070 0.017 0.000 2.865 341 H HA 0.486 5.042 4.556 -0.000 0.000 0.372 341 H C -1.080 174.265 175.328 0.028 0.000 1.173 341 H CA -0.545 55.519 56.048 0.027 0.000 1.147 341 H CB 2.011 31.785 29.762 0.021 0.000 1.805 341 H HN 0.056 nan 8.280 nan 0.000 0.553 342 V N 2.170 122.182 119.914 0.163 0.000 2.483 342 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 342 V C -0.925 175.243 176.094 0.124 0.000 1.035 342 V CA -0.270 62.099 62.300 0.114 0.000 0.896 342 V CB 1.613 33.483 31.823 0.080 0.000 0.986 342 V HN 0.748 nan 8.190 nan 0.000 0.447 343 Q N 4.584 124.438 119.800 0.090 0.000 2.394 343 Q HA 0.861 5.201 4.340 -0.000 0.000 0.273 343 Q C -0.989 175.049 176.000 0.063 0.000 1.089 343 Q CA -0.695 55.147 55.803 0.066 0.000 0.812 343 Q CB 2.400 31.166 28.738 0.045 0.000 1.353 343 Q HN 0.999 nan 8.270 nan 0.000 0.438 344 A N 2.026 124.873 122.820 0.046 0.000 2.449 344 A HA 0.804 5.124 4.320 -0.000 0.000 0.302 344 A C -1.206 176.376 177.584 -0.003 0.000 1.048 344 A CA -0.690 51.370 52.037 0.039 0.000 0.708 344 A CB 1.508 20.537 19.000 0.048 0.000 1.274 344 A HN 0.702 nan 8.150 nan 0.000 0.410 345 R N 0.340 120.833 120.500 -0.012 0.000 2.628 345 R HA 0.749 5.089 4.340 -0.000 0.000 0.288 345 R C -0.885 175.368 176.300 -0.077 0.000 0.980 345 R CA -0.466 55.582 56.100 -0.088 0.000 0.891 345 R CB 2.508 32.819 30.300 0.017 0.000 1.188 345 R HN 1.017 nan 8.270 nan 0.000 0.450 346 A N 2.244 124.943 122.820 -0.202 0.000 2.449 346 A HA 0.671 4.991 4.320 -0.000 0.000 0.302 346 A C -1.168 176.389 177.584 -0.045 0.000 1.048 346 A CA -0.636 51.352 52.037 -0.081 0.000 0.708 346 A CB 1.812 20.776 19.000 -0.060 0.000 1.274 346 A HN 0.370 nan 8.150 nan 0.000 0.410 347 V N 2.258 122.214 119.914 0.070 0.000 2.495 347 V HA 0.668 4.788 4.120 -0.000 0.000 0.298 347 V C -0.003 176.134 176.094 0.072 0.000 1.031 347 V CA -0.502 61.874 62.300 0.126 0.000 0.871 347 V CB 1.479 33.394 31.823 0.154 0.000 0.988 347 V HN 1.158 nan 8.190 nan 0.000 0.432 348 V N 3.230 123.186 119.914 0.070 0.000 2.715 348 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 348 V C -0.999 175.127 176.094 0.053 0.000 1.054 348 V CA -0.960 61.374 62.300 0.056 0.000 0.928 348 V CB 1.902 33.760 31.823 0.059 0.000 1.007 348 V HN 0.659 nan 8.190 nan 0.000 0.437 349 L N 4.068 125.318 121.223 0.045 0.000 2.362 349 L HA 0.892 5.232 4.340 -0.000 0.000 0.275 349 L C -1.113 175.783 176.870 0.044 0.000 0.998 349 L CA -0.216 54.645 54.840 0.036 0.000 0.820 349 L CB 1.561 43.637 42.059 0.027 0.000 1.270 349 L HN 0.805 nan 8.230 nan 0.000 0.415 350 L N 3.691 124.940 121.223 0.043 0.000 2.393 350 L HA 0.784 5.124 4.340 -0.000 0.000 0.260 350 L C -0.736 176.164 176.870 0.051 0.000 1.002 350 L CA -0.592 54.287 54.840 0.065 0.000 0.818 350 L CB 1.943 44.077 42.059 0.125 0.000 1.369 350 L HN 0.636 nan 8.230 nan 0.000 0.412 351 D N 0.000 120.436 120.400 0.059 0.000 6.856 351 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 351 D CA 0.000 54.030 54.000 0.050 0.000 0.868 351 D CB 0.000 40.832 40.800 0.053 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683