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 1szi_1_A DATA FIRST_RESID 206 DATA SEQUENCE NRLPLTEAEL ALIATPPEDS DMASLQQQRQ EQNYFVRLGS LSERLRNHAY DATA SEQUENCE EHSLGKLQNA RQKAQETLQQ LTSVLGLMES VKQXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXAKPEQ VEARALSMFR DITQQLQSMC VALGASIQGL DATA SEQUENCE PSHVREQAQQ ARSQVNDLQA TFSGIHSFQD LSAGVLAQTR ERIARAREAL DATA SEQUENCE DNTVEYVAQN TPAMWLVGPF APGITE 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 206 N HA 0.000 nan 4.740 nan 0.000 0.220 206 N C 0.000 175.546 175.510 0.060 0.000 1.280 206 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 206 N CB 0.000 38.419 38.487 -0.114 0.000 1.341 207 R N 0.651 121.185 120.500 0.056 0.000 2.562 207 R HA 0.709 5.049 4.340 -0.000 0.000 0.298 207 R C -1.028 175.261 176.300 -0.020 0.000 0.961 207 R CA -0.517 55.604 56.100 0.036 0.000 0.881 207 R CB 1.253 31.557 30.300 0.007 0.000 1.159 207 R HN 0.159 nan 8.270 nan 0.000 0.450 208 L N 4.650 125.830 121.223 -0.072 0.000 2.354 208 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 208 L C -1.871 174.901 176.870 -0.165 0.000 1.005 208 L CA -2.303 52.423 54.840 -0.190 0.000 0.819 208 L CB 2.328 44.219 42.059 -0.280 0.000 1.311 208 L HN 0.549 nan 8.230 nan 0.000 0.423 209 P HA 0.095 nan 4.420 nan 0.000 0.235 209 P C -0.917 176.307 177.300 -0.127 0.000 1.670 209 P CA 0.614 63.628 63.100 -0.144 0.000 1.017 209 P CB -0.196 31.411 31.700 -0.155 0.000 1.945 210 L N -0.276 120.876 121.223 -0.118 0.000 2.415 210 L HA 0.460 4.800 4.340 -0.000 0.000 0.256 210 L C 0.385 177.197 176.870 -0.097 0.000 1.010 210 L CA -0.817 53.955 54.840 -0.113 0.000 0.826 210 L CB 2.275 44.251 42.059 -0.138 0.000 1.405 210 L HN -0.223 nan 8.230 nan 0.000 0.410 211 T N -0.304 114.193 114.554 -0.096 0.000 2.845 211 T HA 0.056 4.405 4.350 -0.000 0.000 0.288 211 T C 0.953 175.582 174.700 -0.118 0.000 0.980 211 T CA -0.236 61.814 62.100 -0.084 0.000 1.071 211 T CB 1.587 70.413 68.868 -0.070 0.000 0.941 211 T HN 0.737 nan 8.240 nan 0.000 0.487 212 E N 2.476 122.614 120.200 -0.104 0.000 2.208 212 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 212 E C 2.048 178.522 176.600 -0.211 0.000 1.014 212 E CA 1.646 57.951 56.400 -0.158 0.000 0.819 212 E CB -0.080 29.593 29.700 -0.046 0.000 0.735 212 E HN 0.749 nan 8.360 nan 0.000 0.469 213 A N 0.809 123.553 122.820 -0.126 0.000 1.872 213 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 213 A C 1.934 179.437 177.584 -0.136 0.000 1.187 213 A CA 1.499 53.470 52.037 -0.109 0.000 0.614 213 A CB -0.460 18.502 19.000 -0.063 0.000 0.826 213 A HN 0.352 nan 8.150 nan 0.000 0.442 214 E N -0.574 119.549 120.200 -0.128 0.000 2.058 214 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 214 E C 1.955 178.458 176.600 -0.162 0.000 0.997 214 E CA 1.343 57.670 56.400 -0.122 0.000 0.801 214 E CB -0.336 29.300 29.700 -0.107 0.000 0.746 214 E HN 0.463 nan 8.360 nan 0.000 0.450 215 L N 1.138 122.220 121.223 -0.235 0.000 2.017 215 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 215 L C 2.254 178.899 176.870 -0.376 0.000 1.073 215 L CA 2.060 56.718 54.840 -0.303 0.000 0.745 215 L CB -0.757 41.069 42.059 -0.389 0.000 0.894 215 L HN 0.045 nan 8.230 nan 0.000 0.432 216 A N -0.805 121.704 122.820 -0.517 0.000 1.933 216 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 216 A C 2.178 179.695 177.584 -0.112 0.000 1.175 216 A CA 1.718 53.535 52.037 -0.368 0.000 0.628 216 A CB -0.987 17.853 19.000 -0.266 0.000 0.814 216 A HN 0.461 nan 8.150 nan 0.000 0.444 217 L N 0.109 121.268 121.223 -0.107 0.000 2.353 217 L HA 0.020 4.360 4.340 -0.000 0.000 0.220 217 L C 1.484 178.337 176.870 -0.029 0.000 1.133 217 L CA 1.645 56.455 54.840 -0.050 0.000 0.798 217 L CB -0.330 41.698 42.059 -0.052 0.000 0.922 217 L HN 0.611 nan 8.230 nan 0.000 0.445 218 I N -4.044 116.504 120.570 -0.038 0.000 3.947 218 I HA 0.513 4.683 4.170 -0.000 0.000 0.327 218 I C 0.581 176.717 176.117 0.031 0.000 1.519 218 I CA -0.455 60.840 61.300 -0.007 0.000 1.122 218 I CB -0.306 37.678 38.000 -0.026 0.000 1.146 218 I HN 0.018 nan 8.210 nan 0.000 0.442 219 A N 0.988 123.842 122.820 0.057 0.000 2.286 219 A HA 0.814 5.134 4.320 -0.000 0.000 0.286 219 A C -0.002 177.675 177.584 0.154 0.000 1.097 219 A CA -0.052 52.076 52.037 0.152 0.000 0.821 219 A CB 0.705 19.868 19.000 0.271 0.000 1.076 219 A HN 0.327 nan 8.150 nan 0.000 0.490 220 T N 2.351 117.018 114.554 0.188 0.000 2.886 220 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 220 T C -2.847 171.936 174.700 0.138 0.000 1.012 220 T CA -0.699 61.484 62.100 0.139 0.000 0.982 220 T CB 1.712 70.648 68.868 0.113 0.000 1.018 220 T HN 0.442 nan 8.240 nan 0.000 0.451 221 P HA 0.293 nan 4.420 nan 0.000 0.275 221 P C -2.434 174.815 177.300 -0.084 0.000 1.228 221 P CA -1.309 61.797 63.100 0.011 0.000 0.786 221 P CB -0.124 31.579 31.700 0.006 0.000 0.927 222 P HA 0.046 nan 4.420 nan 0.000 0.272 222 P C 0.852 178.048 177.300 -0.172 0.000 1.230 222 P CA -0.051 62.844 63.100 -0.341 0.000 0.788 222 P CB 0.965 32.259 31.700 -0.676 0.000 0.949 223 E N 0.852 120.977 120.200 -0.125 0.000 2.055 223 E HA -0.237 4.113 4.350 -0.000 0.000 0.209 223 E C 0.534 177.095 176.600 -0.065 0.000 1.036 223 E CA 1.901 58.260 56.400 -0.069 0.000 0.849 223 E CB -0.227 29.445 29.700 -0.047 0.000 0.767 223 E HN 0.454 nan 8.360 nan 0.000 0.461 224 D N 0.435 120.789 120.400 -0.078 0.000 2.504 224 D HA -0.030 4.610 4.640 -0.000 0.000 0.243 224 D C 1.331 177.591 176.300 -0.067 0.000 1.203 224 D CA 0.651 54.614 54.000 -0.061 0.000 0.847 224 D CB 0.103 40.869 40.800 -0.056 0.000 0.973 224 D HN 0.198 nan 8.370 nan 0.000 0.490 225 S N 1.646 117.301 115.700 -0.075 0.000 2.452 225 S HA -0.348 4.122 4.470 -0.000 0.000 0.253 225 S C 0.687 175.260 174.600 -0.044 0.000 1.061 225 S CA 1.431 59.590 58.200 -0.068 0.000 1.273 225 S CB -0.748 62.422 63.200 -0.050 0.000 1.191 225 S HN 0.458 nan 8.310 nan 0.000 0.430 226 D N -0.666 119.717 120.400 -0.029 0.000 6.041 226 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 226 D C 0.441 176.732 176.300 -0.015 0.000 1.667 226 D CA 0.759 54.747 54.000 -0.019 0.000 1.478 226 D CB -0.764 40.023 40.800 -0.021 0.000 0.683 226 D HN 0.228 nan 8.370 nan 0.000 0.375 227 M N 3.145 122.740 119.600 -0.008 0.000 2.128 227 M HA -0.272 4.208 4.480 -0.000 0.000 0.253 227 M C 2.420 178.718 176.300 -0.005 0.000 1.079 227 M CA 2.665 57.964 55.300 -0.003 0.000 1.082 227 M CB -1.914 30.686 32.600 0.001 0.000 1.335 227 M HN 0.688 nan 8.290 nan 0.000 0.401 228 A N -0.169 122.647 122.820 -0.007 0.000 1.908 228 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 228 A C 2.465 180.043 177.584 -0.010 0.000 1.181 228 A CA 2.422 54.455 52.037 -0.007 0.000 0.627 228 A CB -0.851 18.145 19.000 -0.007 0.000 0.818 228 A HN 0.565 nan 8.150 nan 0.000 0.445 229 S N 0.049 115.740 115.700 -0.014 0.000 2.368 229 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 229 S C 1.828 176.417 174.600 -0.017 0.000 1.029 229 S CA 1.365 59.555 58.200 -0.018 0.000 0.988 229 S CB -0.492 62.692 63.200 -0.027 0.000 0.838 229 S HN 0.513 nan 8.310 nan 0.000 0.462 230 L N 1.254 122.467 121.223 -0.016 0.000 1.989 230 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 230 L C 2.856 179.715 176.870 -0.018 0.000 1.071 230 L CA 1.633 56.466 54.840 -0.012 0.000 0.749 230 L CB -0.724 41.336 42.059 0.001 0.000 0.890 230 L HN 0.351 nan 8.230 nan 0.000 0.431 231 Q N -0.275 119.520 119.800 -0.009 0.000 2.234 231 Q HA -0.269 4.070 4.340 -0.000 0.000 0.206 231 Q C 2.242 178.230 176.000 -0.020 0.000 0.980 231 Q CA 1.558 57.356 55.803 -0.008 0.000 0.869 231 Q CB 0.028 28.765 28.738 -0.000 0.000 0.912 231 Q HN 0.439 nan 8.270 nan 0.000 0.436 232 Q N 0.095 119.882 119.800 -0.022 0.000 1.942 232 Q HA -0.262 4.078 4.340 -0.000 0.000 0.203 232 Q C 2.073 178.046 176.000 -0.045 0.000 0.987 232 Q CA 2.040 57.828 55.803 -0.025 0.000 0.844 232 Q CB -0.146 28.581 28.738 -0.017 0.000 0.911 232 Q HN 0.634 nan 8.270 nan 0.000 0.423 233 Q N -0.187 119.582 119.800 -0.052 0.000 2.226 233 Q HA -0.177 4.162 4.340 -0.000 0.000 0.204 233 Q C 1.980 177.853 176.000 -0.211 0.000 0.975 233 Q CA 1.223 56.970 55.803 -0.093 0.000 0.866 233 Q CB -0.440 28.280 28.738 -0.031 0.000 0.915 233 Q HN 0.246 nan 8.270 nan 0.000 0.440 234 R N 0.805 121.195 120.500 -0.183 0.000 2.189 234 R HA -0.135 4.204 4.340 -0.000 0.000 0.223 234 R C 1.576 177.804 176.300 -0.119 0.000 1.092 234 R CA 1.497 57.459 56.100 -0.229 0.000 0.989 234 R CB 0.160 30.422 30.300 -0.064 0.000 0.876 234 R HN 0.430 nan 8.270 nan 0.000 0.457 235 Q N -0.650 119.106 119.800 -0.072 0.000 2.391 235 Q HA 0.001 4.341 4.340 -0.000 0.000 0.211 235 Q C 0.830 176.813 176.000 -0.029 0.000 0.908 235 Q CA 0.642 56.431 55.803 -0.024 0.000 0.920 235 Q CB 0.726 29.457 28.738 -0.012 0.000 1.056 235 Q HN 0.387 nan 8.270 nan 0.000 0.523 236 E N 0.630 120.793 120.200 -0.062 0.000 2.489 236 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 236 E C -0.512 176.054 176.600 -0.057 0.000 1.057 236 E CA 0.005 56.374 56.400 -0.051 0.000 0.866 236 E CB 0.277 29.944 29.700 -0.055 0.000 0.916 236 E HN 0.200 nan 8.360 nan 0.000 0.500 237 Q N 0.556 120.305 119.800 -0.084 0.000 2.478 237 Q HA -0.145 4.195 4.340 -0.000 0.000 0.286 237 Q C -0.935 175.013 176.000 -0.088 0.000 1.299 237 Q CA 0.138 55.944 55.803 0.006 0.000 0.826 237 Q CB -1.570 27.240 28.738 0.120 0.000 1.199 237 Q HN 0.240 nan 8.270 nan 0.000 0.451 238 N N 1.054 119.536 118.700 -0.363 0.000 2.558 238 N HA 0.339 5.079 4.740 -0.000 0.000 0.242 238 N C -1.163 174.067 175.510 -0.466 0.000 0.979 238 N CA -0.087 52.776 53.050 -0.312 0.000 0.931 238 N CB 0.609 38.964 38.487 -0.221 0.000 1.122 238 N HN 0.135 nan 8.380 nan 0.000 0.508 239 Y N 0.921 121.127 120.300 -0.156 0.000 2.487 239 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 239 Y C -0.074 175.706 175.900 -0.199 0.000 1.076 239 Y CA -0.830 57.241 58.100 -0.049 0.000 1.115 239 Y CB 1.177 39.654 38.460 0.028 0.000 1.235 239 Y HN 0.236 nan 8.280 nan 0.000 0.468 240 F N 1.307 121.387 119.950 0.216 0.000 2.508 240 F HA 0.718 5.245 4.527 -0.000 0.000 0.325 240 F C -0.191 175.710 175.800 0.169 0.000 1.090 240 F CA -1.155 56.944 58.000 0.165 0.000 0.945 240 F CB 1.749 40.790 39.000 0.069 0.000 1.156 240 F HN 0.251 nan 8.300 nan 0.000 0.463 241 V N -0.203 119.905 119.914 0.324 0.000 3.078 241 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 241 V C -0.790 175.397 176.094 0.156 0.000 1.138 241 V CA -1.384 61.032 62.300 0.194 0.000 1.007 241 V CB 2.157 34.041 31.823 0.101 0.000 1.045 241 V HN 0.736 nan 8.190 nan 0.000 0.432 242 R N 1.826 122.399 120.500 0.122 0.000 2.265 242 R HA 0.530 4.870 4.340 -0.000 0.000 0.319 242 R C 1.030 177.397 176.300 0.112 0.000 1.006 242 R CA -0.615 55.562 56.100 0.129 0.000 0.880 242 R CB 1.541 31.915 30.300 0.122 0.000 1.077 242 R HN 0.794 nan 8.270 nan 0.000 0.454 243 L N 1.974 123.284 121.223 0.145 0.000 2.064 243 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 243 L C 2.321 179.245 176.870 0.090 0.000 1.077 243 L CA 1.937 56.856 54.840 0.132 0.000 0.766 243 L CB -0.623 41.569 42.059 0.222 0.000 0.890 243 L HN 0.941 nan 8.230 nan 0.000 0.435 244 G N -1.332 107.526 108.800 0.098 0.000 2.479 244 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.220 244 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.220 244 G C 1.543 176.470 174.900 0.044 0.000 1.115 244 G CA 0.961 46.100 45.100 0.066 0.000 0.757 244 G HN 0.413 nan 8.290 nan 0.000 0.560 245 S N -0.200 115.527 115.700 0.044 0.000 2.603 245 S HA 0.308 4.778 4.470 -0.000 0.000 0.220 245 S C 0.653 175.254 174.600 0.002 0.000 0.967 245 S CA -0.063 58.152 58.200 0.026 0.000 0.920 245 S CB 0.003 63.224 63.200 0.034 0.000 0.773 245 S HN 0.211 nan 8.310 nan 0.000 0.529 246 L N 1.310 122.532 121.223 -0.002 0.000 2.322 246 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 246 L C 0.561 177.421 176.870 -0.017 0.000 1.012 246 L CA -0.802 54.022 54.840 -0.026 0.000 0.815 246 L CB 1.533 43.566 42.059 -0.044 0.000 1.295 246 L HN 0.088 nan 8.230 nan 0.000 0.438 247 S N -0.730 114.954 115.700 -0.027 0.000 2.603 247 S HA 0.109 4.578 4.470 -0.000 0.000 0.268 247 S C 0.835 175.429 174.600 -0.011 0.000 1.317 247 S CA -0.438 57.750 58.200 -0.019 0.000 1.012 247 S CB 1.505 64.689 63.200 -0.026 0.000 0.926 247 S HN 0.778 nan 8.310 nan 0.000 0.539 248 E N 1.464 121.661 120.200 -0.006 0.000 2.072 248 E HA -0.347 4.003 4.350 -0.000 0.000 0.218 248 E C 2.232 178.840 176.600 0.013 0.000 1.051 248 E CA 2.081 58.482 56.400 0.001 0.000 0.880 248 E CB -0.254 29.445 29.700 -0.001 0.000 0.783 248 E HN 0.776 nan 8.360 nan 0.000 0.473 249 R N -0.191 120.315 120.500 0.010 0.000 2.094 249 R HA -0.222 4.117 4.340 -0.000 0.000 0.239 249 R C 2.545 178.869 176.300 0.041 0.000 1.137 249 R CA 1.898 58.012 56.100 0.024 0.000 0.943 249 R CB -0.477 29.827 30.300 0.006 0.000 0.850 249 R HN 0.282 nan 8.270 nan 0.000 0.433 250 L N 1.224 122.446 121.223 -0.001 0.000 2.046 250 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 250 L C 2.692 179.573 176.870 0.018 0.000 1.077 250 L CA 1.677 56.504 54.840 -0.023 0.000 0.747 250 L CB -0.610 41.391 42.059 -0.097 0.000 0.896 250 L HN 0.202 nan 8.230 nan 0.000 0.432 251 R N -0.509 120.001 120.500 0.017 0.000 2.094 251 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 251 R C 2.044 178.420 176.300 0.125 0.000 1.137 251 R CA 1.911 58.040 56.100 0.047 0.000 0.943 251 R CB -0.292 30.028 30.300 0.034 0.000 0.850 251 R HN 0.478 nan 8.270 nan 0.000 0.433 252 N N -0.233 118.540 118.700 0.121 0.000 2.166 252 N HA -0.190 4.549 4.740 -0.000 0.000 0.186 252 N C 1.671 177.302 175.510 0.203 0.000 1.019 252 N CA 1.418 54.577 53.050 0.183 0.000 0.856 252 N CB -0.523 38.035 38.487 0.119 0.000 0.993 252 N HN 0.456 nan 8.380 nan 0.000 0.426 253 H N 0.916 120.027 119.070 0.069 0.000 2.270 253 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 253 H C 1.958 177.322 175.328 0.060 0.000 1.077 253 H CA 2.405 58.477 56.048 0.041 0.000 1.294 253 H CB -0.227 29.515 29.762 -0.032 0.000 1.371 253 H HN 0.197 nan 8.280 nan 0.000 0.491 254 A N 0.010 122.904 122.820 0.123 0.000 1.908 254 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 254 A C 2.342 180.042 177.584 0.193 0.000 1.181 254 A CA 1.753 53.830 52.037 0.067 0.000 0.627 254 A CB -1.452 17.425 19.000 -0.205 0.000 0.818 254 A HN 0.733 nan 8.150 nan 0.000 0.445 255 Y N 0.898 121.251 120.300 0.088 0.000 2.030 255 Y HA -0.272 4.278 4.550 -0.000 0.000 0.274 255 Y C 2.222 178.217 175.900 0.159 0.000 1.153 255 Y CA 2.386 60.575 58.100 0.147 0.000 1.115 255 Y CB -0.716 37.839 38.460 0.157 0.000 0.969 255 Y HN 0.478 nan 8.280 nan 0.000 0.488 256 E N -1.081 119.012 120.200 -0.179 0.000 2.130 256 E HA -0.314 4.036 4.350 -0.000 0.000 0.196 256 E C 2.272 178.769 176.600 -0.171 0.000 0.998 256 E CA 1.241 57.478 56.400 -0.271 0.000 0.806 256 E CB -0.498 29.159 29.700 -0.070 0.000 0.738 256 E HN 0.677 nan 8.360 nan 0.000 0.459 257 H N 0.508 119.478 119.070 -0.167 0.000 2.357 257 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 257 H C 1.955 177.230 175.328 -0.088 0.000 1.082 257 H CA 1.761 57.749 56.048 -0.099 0.000 1.342 257 H CB 0.256 30.022 29.762 0.006 0.000 1.389 257 H HN 0.025 nan 8.280 nan 0.000 0.511 258 S N 1.475 117.133 115.700 -0.070 0.000 2.368 258 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 258 S C 2.396 176.973 174.600 -0.038 0.000 1.030 258 S CA 0.855 58.953 58.200 -0.171 0.000 0.999 258 S CB -0.402 62.546 63.200 -0.419 0.000 0.844 258 S HN 0.380 nan 8.310 nan 0.000 0.459 259 L N 1.448 122.641 121.223 -0.049 0.000 2.046 259 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 259 L C 2.494 179.324 176.870 -0.067 0.000 1.077 259 L CA 1.648 56.473 54.840 -0.026 0.000 0.747 259 L CB -1.170 40.736 42.059 -0.255 0.000 0.896 259 L HN 0.471 nan 8.230 nan 0.000 0.432 260 G N -0.269 108.448 108.800 -0.138 0.000 2.440 260 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 260 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 260 G C 1.632 176.455 174.900 -0.128 0.000 1.154 260 G CA 0.829 45.851 45.100 -0.130 0.000 0.767 260 G HN 0.334 nan 8.290 nan 0.000 0.552 261 K N -0.297 119.991 120.400 -0.186 0.000 2.026 261 K HA 0.120 4.440 4.320 -0.000 0.000 0.208 261 K C 2.455 179.024 176.600 -0.051 0.000 1.048 261 K CA 0.655 56.853 56.287 -0.149 0.000 0.929 261 K CB -0.339 32.036 32.500 -0.209 0.000 0.713 261 K HN 0.216 nan 8.250 nan 0.000 0.439 262 L N 1.228 122.456 121.223 0.009 0.000 2.042 262 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 262 L C 2.540 179.419 176.870 0.014 0.000 1.076 262 L CA 1.297 56.171 54.840 0.056 0.000 0.749 262 L CB -0.257 41.882 42.059 0.133 0.000 0.893 262 L HN 0.358 nan 8.230 nan 0.000 0.432 263 Q N -0.231 119.565 119.800 -0.008 0.000 2.030 263 Q HA -0.204 4.135 4.340 -0.000 0.000 0.204 263 Q C 1.914 177.902 176.000 -0.020 0.000 0.986 263 Q CA 1.569 57.362 55.803 -0.016 0.000 0.843 263 Q CB -0.639 28.082 28.738 -0.028 0.000 0.904 263 Q HN 0.613 nan 8.270 nan 0.000 0.420 264 N N 1.078 119.760 118.700 -0.030 0.000 2.084 264 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 264 N C 1.815 177.312 175.510 -0.022 0.000 1.030 264 N CA 1.420 54.452 53.050 -0.030 0.000 0.849 264 N CB -0.458 38.004 38.487 -0.041 0.000 1.012 264 N HN 0.265 nan 8.380 nan 0.000 0.423 265 A N 1.863 124.672 122.820 -0.018 0.000 1.892 265 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 265 A C 2.312 179.890 177.584 -0.010 0.000 1.188 265 A CA 1.352 53.383 52.037 -0.011 0.000 0.631 265 A CB -0.512 18.489 19.000 0.003 0.000 0.822 265 A HN 0.144 nan 8.150 nan 0.000 0.447 266 R N -0.931 119.565 120.500 -0.006 0.000 2.075 266 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 266 R C 2.349 178.641 176.300 -0.013 0.000 1.126 266 R CA 1.612 57.708 56.100 -0.007 0.000 0.963 266 R CB -0.412 29.886 30.300 -0.004 0.000 0.858 266 R HN 0.634 nan 8.270 nan 0.000 0.435 267 Q N 0.967 120.758 119.800 -0.014 0.000 2.084 267 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 267 Q C 1.331 177.320 176.000 -0.018 0.000 0.978 267 Q CA 1.506 57.300 55.803 -0.016 0.000 0.844 267 Q CB 0.067 28.796 28.738 -0.017 0.000 0.898 267 Q HN 0.268 nan 8.270 nan 0.000 0.426 268 K N -0.753 119.635 120.400 -0.020 0.000 2.487 268 K HA 0.096 4.416 4.320 -0.000 0.000 0.192 268 K C 1.389 177.973 176.600 -0.026 0.000 1.027 268 K CA 0.397 56.670 56.287 -0.023 0.000 1.054 268 K CB 0.332 32.818 32.500 -0.023 0.000 0.824 268 K HN 0.103 nan 8.250 nan 0.000 0.510 269 A N 0.541 123.347 122.820 -0.024 0.000 2.035 269 A HA -0.013 4.307 4.320 -0.000 0.000 0.208 269 A C 1.795 179.360 177.584 -0.031 0.000 1.206 269 A CA 0.208 52.227 52.037 -0.029 0.000 0.773 269 A CB 0.118 19.104 19.000 -0.024 0.000 0.878 269 A HN 0.170 nan 8.150 nan 0.000 0.469 270 Q N -0.106 119.679 119.800 -0.024 0.000 2.224 270 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 270 Q C 1.658 177.642 176.000 -0.026 0.000 0.970 270 Q CA 1.442 57.231 55.803 -0.023 0.000 0.865 270 Q CB -0.068 28.660 28.738 -0.016 0.000 0.922 270 Q HN 0.748 nan 8.270 nan 0.000 0.445 271 E N -0.149 120.034 120.200 -0.027 0.000 2.047 271 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 271 E C 1.956 178.532 176.600 -0.039 0.000 0.987 271 E CA 1.549 57.932 56.400 -0.028 0.000 0.799 271 E CB 0.155 29.839 29.700 -0.026 0.000 0.752 271 E HN 0.237 nan 8.360 nan 0.000 0.449 272 T N 1.237 115.761 114.554 -0.049 0.000 2.708 272 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 272 T C 1.892 176.543 174.700 -0.082 0.000 1.037 272 T CA 0.853 62.910 62.100 -0.071 0.000 1.146 272 T CB -0.240 68.581 68.868 -0.079 0.000 0.865 272 T HN 0.082 nan 8.240 nan 0.000 0.435 273 L N 0.595 121.778 121.223 -0.067 0.000 2.079 273 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 273 L C 2.891 179.734 176.870 -0.045 0.000 1.081 273 L CA 1.470 56.273 54.840 -0.062 0.000 0.752 273 L CB -0.530 41.504 42.059 -0.042 0.000 0.896 273 L HN 0.316 nan 8.230 nan 0.000 0.433 274 Q N -0.653 119.126 119.800 -0.034 0.000 2.084 274 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 274 Q C 2.293 178.281 176.000 -0.020 0.000 0.978 274 Q CA 1.532 57.323 55.803 -0.021 0.000 0.844 274 Q CB -0.016 28.712 28.738 -0.017 0.000 0.898 274 Q HN 0.539 nan 8.270 nan 0.000 0.426 275 Q N 0.168 119.947 119.800 -0.035 0.000 1.993 275 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 275 Q C 2.183 178.166 176.000 -0.027 0.000 0.984 275 Q CA 1.296 57.079 55.803 -0.034 0.000 0.837 275 Q CB -0.239 28.466 28.738 -0.056 0.000 0.902 275 Q HN 0.364 nan 8.270 nan 0.000 0.423 276 L N 0.224 121.397 121.223 -0.082 0.000 2.043 276 L HA -0.247 4.092 4.340 -0.000 0.000 0.212 276 L C 2.515 179.452 176.870 0.112 0.000 1.075 276 L CA 1.312 56.109 54.840 -0.072 0.000 0.752 276 L CB -0.742 41.169 42.059 -0.247 0.000 0.891 276 L HN 0.305 nan 8.230 nan 0.000 0.432 277 T N -1.013 113.568 114.554 0.045 0.000 2.720 277 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 277 T C 2.139 176.866 174.700 0.045 0.000 1.037 277 T CA 1.653 63.783 62.100 0.050 0.000 1.144 277 T CB -0.066 68.814 68.868 0.020 0.000 0.864 277 T HN 0.317 nan 8.240 nan 0.000 0.444 278 S N 0.833 116.553 115.700 0.034 0.000 2.344 278 S HA -0.099 4.370 4.470 -0.000 0.000 0.217 278 S C 2.336 176.958 174.600 0.036 0.000 1.033 278 S CA 1.143 59.358 58.200 0.026 0.000 1.017 278 S CB -0.686 62.525 63.200 0.018 0.000 0.941 278 S HN 0.285 nan 8.310 nan 0.000 0.430 279 V N 2.159 122.115 119.914 0.072 0.000 2.278 279 V HA -0.217 3.902 4.120 -0.000 0.000 0.251 279 V C 2.314 178.423 176.094 0.025 0.000 1.062 279 V CA 1.950 64.306 62.300 0.094 0.000 1.038 279 V CB -0.785 31.174 31.823 0.227 0.000 0.646 279 V HN 0.341 nan 8.190 nan 0.000 0.447 280 L N 1.166 122.417 121.223 0.046 0.000 2.012 280 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 280 L C 2.398 179.207 176.870 -0.103 0.000 1.073 280 L CA 2.479 57.262 54.840 -0.094 0.000 0.748 280 L CB -1.298 40.745 42.059 -0.027 0.000 0.891 280 L HN 0.297 nan 8.230 nan 0.000 0.431 281 G N -0.688 108.085 108.800 -0.045 0.000 2.442 281 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.219 281 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.219 281 G C 1.594 176.453 174.900 -0.067 0.000 1.141 281 G CA 1.175 46.247 45.100 -0.047 0.000 0.763 281 G HN 0.434 nan 8.290 nan 0.000 0.554 282 L N -0.225 120.961 121.223 -0.063 0.000 2.023 282 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 282 L C 3.084 179.866 176.870 -0.147 0.000 1.073 282 L CA 0.942 55.746 54.840 -0.060 0.000 0.745 282 L CB -0.340 41.710 42.059 -0.015 0.000 0.900 282 L HN 0.198 nan 8.230 nan 0.000 0.435 283 M N -0.627 118.800 119.600 -0.289 0.000 2.346 283 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 283 M C 2.101 178.038 176.300 -0.605 0.000 1.064 283 M CA 1.548 56.399 55.300 -0.748 0.000 1.083 283 M CB -0.460 31.565 32.600 -0.957 0.000 1.399 283 M HN 0.320 nan 8.290 nan 0.000 0.435 284 E N 0.669 120.685 120.200 -0.306 0.000 2.033 284 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 284 E C 2.042 178.581 176.600 -0.102 0.000 0.979 284 E CA 1.600 57.889 56.400 -0.186 0.000 0.802 284 E CB 0.099 29.727 29.700 -0.120 0.000 0.763 284 E HN 0.493 nan 8.360 nan 0.000 0.449 285 S N 0.336 115.993 115.700 -0.071 0.000 2.365 285 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 285 S C 2.140 176.745 174.600 0.009 0.000 1.039 285 S CA 1.583 59.769 58.200 -0.023 0.000 1.033 285 S CB -0.883 62.310 63.200 -0.011 0.000 0.887 285 S HN 0.183 nan 8.310 nan 0.000 0.447 286 V N 2.779 122.710 119.914 0.029 0.000 2.295 286 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 286 V C 2.833 179.021 176.094 0.157 0.000 1.049 286 V CA 2.013 64.386 62.300 0.123 0.000 1.024 286 V CB -0.870 31.114 31.823 0.268 0.000 0.648 286 V HN 0.494 nan 8.190 nan 0.000 0.447 287 K N 0.458 120.941 120.400 0.139 0.000 2.173 287 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 287 K C 0.982 177.634 176.600 0.087 0.000 1.046 287 K CA 1.760 58.144 56.287 0.161 0.000 0.929 287 K CB 0.060 32.576 32.500 0.027 0.000 0.720 287 K HN 0.834 nan 8.250 nan 0.000 0.453 322 K N 1.481 121.869 120.400 -0.020 0.000 2.243 322 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 322 K C -0.889 175.693 176.600 -0.030 0.000 1.051 322 K CA 1.487 57.763 56.287 -0.018 0.000 0.970 322 K CB 0.118 32.610 32.500 -0.012 0.000 0.755 322 K HN 0.697 nan 8.250 nan 0.000 0.465 323 P HA 0.123 nan 4.420 nan 0.000 0.202 323 P C 1.091 178.320 177.300 -0.118 0.000 1.044 323 P CA 0.377 63.433 63.100 -0.075 0.000 1.005 323 P CB 0.290 31.951 31.700 -0.065 0.000 0.799 324 E N 0.457 120.598 120.200 -0.098 0.000 2.070 324 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 324 E C 2.280 178.821 176.600 -0.098 0.000 1.004 324 E CA 1.325 57.660 56.400 -0.108 0.000 0.805 324 E CB -0.141 29.517 29.700 -0.070 0.000 0.744 324 E HN 0.383 nan 8.360 nan 0.000 0.451 325 Q N 0.082 119.845 119.800 -0.061 0.000 2.170 325 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 325 Q C 2.352 178.329 176.000 -0.037 0.000 0.976 325 Q CA 1.104 56.886 55.803 -0.036 0.000 0.858 325 Q CB 0.046 28.774 28.738 -0.017 0.000 0.907 325 Q HN 0.168 nan 8.270 nan 0.000 0.433 326 V N 1.476 121.354 119.914 -0.060 0.000 2.255 326 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 326 V C 2.016 178.074 176.094 -0.059 0.000 1.051 326 V CA 2.056 64.332 62.300 -0.040 0.000 1.018 326 V CB -0.656 31.140 31.823 -0.046 0.000 0.641 326 V HN 0.381 nan 8.190 nan 0.000 0.445 327 E N 0.555 120.593 120.200 -0.270 0.000 2.049 327 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 327 E C 2.328 178.941 176.600 0.022 0.000 1.007 327 E CA 1.599 57.760 56.400 -0.399 0.000 0.809 327 E CB -0.425 28.878 29.700 -0.662 0.000 0.749 327 E HN 0.606 nan 8.360 nan 0.000 0.450 328 A N 1.654 124.477 122.820 0.004 0.000 1.972 328 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 328 A C 2.117 179.762 177.584 0.102 0.000 1.169 328 A CA 1.676 53.758 52.037 0.075 0.000 0.635 328 A CB -0.566 18.463 19.000 0.049 0.000 0.810 328 A HN 0.175 nan 8.150 nan 0.000 0.446 329 R N -0.183 120.366 120.500 0.082 0.000 2.070 329 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 329 R C 2.258 178.638 176.300 0.135 0.000 1.137 329 R CA 1.768 57.923 56.100 0.092 0.000 0.945 329 R CB -0.535 29.808 30.300 0.071 0.000 0.845 329 R HN 0.365 nan 8.270 nan 0.000 0.430 330 A N 1.333 124.267 122.820 0.189 0.000 1.855 330 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 330 A C 2.312 180.048 177.584 0.254 0.000 1.191 330 A CA 1.330 53.504 52.037 0.229 0.000 0.613 330 A CB -0.661 18.529 19.000 0.317 0.000 0.829 330 A HN 0.369 nan 8.150 nan 0.000 0.442 331 L N 0.406 121.801 121.223 0.286 0.000 1.970 331 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 331 L C 3.115 180.148 176.870 0.273 0.000 1.071 331 L CA 2.012 57.034 54.840 0.304 0.000 0.751 331 L CB -0.732 41.491 42.059 0.274 0.000 0.889 331 L HN 0.641 nan 8.230 nan 0.000 0.432 332 S N -0.679 115.138 115.700 0.194 0.000 2.400 332 S HA -0.293 4.177 4.470 -0.000 0.000 0.232 332 S C 1.972 176.646 174.600 0.122 0.000 1.025 332 S CA 1.554 59.842 58.200 0.146 0.000 0.993 332 S CB -0.489 62.776 63.200 0.108 0.000 0.808 332 S HN 0.407 nan 8.310 nan 0.000 0.478 333 M N -0.288 119.392 119.600 0.134 0.000 2.200 333 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 333 M C 1.929 178.275 176.300 0.078 0.000 1.066 333 M CA 1.312 56.667 55.300 0.092 0.000 1.127 333 M CB -0.285 32.373 32.600 0.096 0.000 1.379 333 M HN 0.426 nan 8.290 nan 0.000 0.420 334 F N 1.364 121.306 119.950 -0.013 0.000 2.126 334 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 334 F C 2.261 177.983 175.800 -0.130 0.000 1.096 334 F CA 1.820 59.761 58.000 -0.099 0.000 1.255 334 F CB -0.276 38.640 39.000 -0.139 0.000 0.997 334 F HN 0.080 nan 8.300 nan 0.000 0.479 335 R N 0.036 120.562 120.500 0.043 0.000 2.081 335 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 335 R C 1.867 178.103 176.300 -0.106 0.000 1.131 335 R CA 1.497 57.575 56.100 -0.036 0.000 0.960 335 R CB -0.685 29.668 30.300 0.089 0.000 0.856 335 R HN 0.301 nan 8.270 nan 0.000 0.436 336 D N 0.823 121.184 120.400 -0.065 0.000 2.149 336 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 336 D C 1.921 178.149 176.300 -0.120 0.000 0.990 336 D CA 1.123 55.083 54.000 -0.067 0.000 0.839 336 D CB -0.095 40.686 40.800 -0.032 0.000 0.948 336 D HN 0.250 nan 8.370 nan 0.000 0.460 337 I N 0.678 121.134 120.570 -0.189 0.000 2.202 337 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 337 I C 2.340 178.295 176.117 -0.271 0.000 1.091 337 I CA 0.994 62.157 61.300 -0.229 0.000 1.368 337 I CB -0.542 37.282 38.000 -0.294 0.000 1.058 337 I HN -0.067 nan 8.210 nan 0.000 0.410 338 T N 0.054 114.374 114.554 -0.390 0.000 2.720 338 T HA -0.278 4.071 4.350 -0.000 0.000 0.268 338 T C 1.890 176.481 174.700 -0.182 0.000 1.037 338 T CA 1.470 63.367 62.100 -0.337 0.000 1.144 338 T CB -0.282 68.350 68.868 -0.394 0.000 0.864 338 T HN 0.392 nan 8.240 nan 0.000 0.444 339 Q N 0.354 120.070 119.800 -0.139 0.000 2.167 339 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 339 Q C 2.324 178.279 176.000 -0.075 0.000 0.970 339 Q CA 1.138 56.892 55.803 -0.082 0.000 0.855 339 Q CB -0.042 28.663 28.738 -0.055 0.000 0.911 339 Q HN 0.636 nan 8.270 nan 0.000 0.438 340 Q N 0.024 119.770 119.800 -0.090 0.000 2.084 340 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 340 Q C 2.140 178.097 176.000 -0.072 0.000 0.978 340 Q CA 1.212 56.971 55.803 -0.073 0.000 0.844 340 Q CB -0.107 28.585 28.738 -0.078 0.000 0.898 340 Q HN 0.273 nan 8.270 nan 0.000 0.426 341 L N 1.074 122.241 121.223 -0.094 0.000 2.083 341 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 341 L C 2.081 178.913 176.870 -0.064 0.000 1.083 341 L CA 1.767 56.557 54.840 -0.084 0.000 0.752 341 L CB -0.319 41.672 42.059 -0.113 0.000 0.899 341 L HN 0.190 nan 8.230 nan 0.000 0.433 342 Q N -1.197 118.564 119.800 -0.065 0.000 2.135 342 Q HA -0.177 4.162 4.340 -0.000 0.000 0.204 342 Q C 2.181 178.160 176.000 -0.034 0.000 0.981 342 Q CA 1.811 57.586 55.803 -0.045 0.000 0.856 342 Q CB -0.172 28.541 28.738 -0.042 0.000 0.902 342 Q HN 0.558 nan 8.270 nan 0.000 0.425 343 S N 0.551 116.230 115.700 -0.035 0.000 2.371 343 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 343 S C 1.958 176.544 174.600 -0.024 0.000 1.029 343 S CA 0.885 59.069 58.200 -0.027 0.000 0.978 343 S CB -0.065 63.119 63.200 -0.027 0.000 0.833 343 S HN 0.335 nan 8.310 nan 0.000 0.466 344 M N 0.735 120.317 119.600 -0.029 0.000 2.159 344 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 344 M C 2.324 178.614 176.300 -0.017 0.000 1.063 344 M CA 1.013 56.299 55.300 -0.024 0.000 1.110 344 M CB -1.126 31.456 32.600 -0.031 0.000 1.374 344 M HN 0.383 nan 8.290 nan 0.000 0.411 345 C N 0.070 119.357 119.300 -0.021 0.000 2.436 345 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 345 C C 2.894 177.879 174.990 -0.009 0.000 1.241 345 C CA 0.687 59.695 59.018 -0.016 0.000 1.721 345 C CB -0.945 26.783 27.740 -0.020 0.000 2.043 345 C HN 0.389 nan 8.230 nan 0.000 0.472 346 V N 1.800 121.707 119.914 -0.011 0.000 2.317 346 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 346 V C 2.676 178.769 176.094 -0.003 0.000 1.065 346 V CA 2.404 64.698 62.300 -0.009 0.000 1.049 346 V CB -1.478 30.338 31.823 -0.012 0.000 0.651 346 V HN 0.638 nan 8.190 nan 0.000 0.450 347 A N -0.056 122.763 122.820 -0.001 0.000 1.835 347 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 347 A C 2.225 179.823 177.584 0.022 0.000 1.199 347 A CA 2.033 54.075 52.037 0.008 0.000 0.615 347 A CB -0.732 18.271 19.000 0.004 0.000 0.838 347 A HN 0.465 nan 8.150 nan 0.000 0.444 348 L N -0.383 120.852 121.223 0.020 0.000 2.051 348 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 348 L C 2.785 179.682 176.870 0.044 0.000 1.076 348 L CA 1.338 56.199 54.840 0.035 0.000 0.758 348 L CB -0.771 41.299 42.059 0.018 0.000 0.890 348 L HN 0.541 nan 8.230 nan 0.000 0.433 349 G N -0.889 107.925 108.800 0.023 0.000 2.418 349 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 349 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 349 G C 1.702 176.622 174.900 0.033 0.000 1.158 349 G CA 0.706 45.818 45.100 0.020 0.000 0.771 349 G HN 0.495 nan 8.290 nan 0.000 0.545 350 A N 0.868 123.703 122.820 0.026 0.000 2.067 350 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 350 A C 2.418 180.038 177.584 0.060 0.000 1.158 350 A CA 2.106 54.153 52.037 0.016 0.000 0.661 350 A CB -0.321 18.676 19.000 -0.005 0.000 0.801 350 A HN 0.715 nan 8.150 nan 0.000 0.452 351 S N -1.384 114.385 115.700 0.116 0.000 2.572 351 S HA 0.333 4.803 4.470 -0.000 0.000 0.228 351 S C 1.053 175.895 174.600 0.403 0.000 0.963 351 S CA 0.013 58.341 58.200 0.214 0.000 0.939 351 S CB -0.318 62.996 63.200 0.191 0.000 0.804 351 S HN 0.447 nan 8.310 nan 0.000 0.480 352 I N 0.933 121.661 120.570 0.263 0.000 3.941 352 I HA 0.072 4.242 4.170 -0.000 0.000 0.321 352 I C 0.356 176.604 176.117 0.219 0.000 1.284 352 I CA -0.133 61.294 61.300 0.211 0.000 1.226 352 I CB -0.033 38.002 38.000 0.059 0.000 1.045 352 I HN 0.263 nan 8.210 nan 0.000 0.420 353 Q N 1.866 121.793 119.800 0.212 0.000 2.320 353 Q HA 0.060 4.400 4.340 -0.000 0.000 0.311 353 Q C 1.201 177.359 176.000 0.263 0.000 1.083 353 Q CA 1.057 56.958 55.803 0.164 0.000 1.001 353 Q CB 0.092 28.886 28.738 0.093 0.000 1.074 353 Q HN 0.586 nan 8.270 nan 0.000 0.379 354 G N 1.949 110.851 108.800 0.171 0.000 2.284 354 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 354 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 354 G C 0.187 175.171 174.900 0.140 0.000 1.009 354 G CA -0.408 44.808 45.100 0.194 0.000 0.625 354 G HN 0.464 nan 8.290 nan 0.000 0.501 355 L N 3.168 124.432 121.223 0.068 0.000 2.473 355 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 355 L C -1.066 175.728 176.870 -0.127 0.000 1.215 355 L CA -1.529 53.267 54.840 -0.074 0.000 0.823 355 L CB -0.042 41.886 42.059 -0.218 0.000 1.099 355 L HN 0.080 nan 8.230 nan 0.000 0.483 356 P HA -0.063 nan 4.420 nan 0.000 0.266 356 P C 0.453 177.562 177.300 -0.318 0.000 1.186 356 P CA -0.000 62.947 63.100 -0.254 0.000 0.767 356 P CB 0.525 32.006 31.700 -0.364 0.000 0.820 357 S N 1.717 117.327 115.700 -0.150 0.000 2.399 357 S HA -0.239 4.231 4.470 -0.000 0.000 0.231 357 S C 1.776 176.296 174.600 -0.135 0.000 1.022 357 S CA 1.277 59.412 58.200 -0.108 0.000 0.983 357 S CB -1.472 61.712 63.200 -0.026 0.000 0.803 357 S HN 0.700 nan 8.310 nan 0.000 0.480 358 H N 0.501 119.498 119.070 -0.122 0.000 2.521 358 H HA 0.133 4.689 4.556 -0.000 0.000 0.286 358 H C 1.777 177.008 175.328 -0.162 0.000 1.034 358 H CA 1.181 57.154 56.048 -0.125 0.000 1.278 358 H CB -0.520 29.168 29.762 -0.124 0.000 1.386 358 H HN 0.422 nan 8.280 nan 0.000 0.567 359 V N 1.335 120.846 119.914 -0.673 0.000 2.599 359 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 359 V C 2.733 178.673 176.094 -0.257 0.000 1.046 359 V CA 0.816 62.812 62.300 -0.506 0.000 1.065 359 V CB -0.207 31.183 31.823 -0.722 0.000 0.703 359 V HN 0.298 nan 8.190 nan 0.000 0.464 360 R N 0.158 120.527 120.500 -0.219 0.000 2.115 360 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 360 R C 2.162 178.416 176.300 -0.077 0.000 1.111 360 R CA 1.219 57.248 56.100 -0.119 0.000 0.976 360 R CB -0.168 30.077 30.300 -0.091 0.000 0.870 360 R HN 0.622 nan 8.270 nan 0.000 0.445 361 E N 0.696 120.854 120.200 -0.070 0.000 2.047 361 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 361 E C 2.039 178.620 176.600 -0.033 0.000 0.987 361 E CA 0.860 57.237 56.400 -0.038 0.000 0.799 361 E CB -0.047 29.641 29.700 -0.021 0.000 0.752 361 E HN 0.304 nan 8.360 nan 0.000 0.449 362 Q N 0.257 120.033 119.800 -0.039 0.000 2.181 362 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 362 Q C 1.965 177.947 176.000 -0.030 0.000 0.980 362 Q CA 1.354 57.140 55.803 -0.028 0.000 0.862 362 Q CB -0.023 28.698 28.738 -0.028 0.000 0.905 362 Q HN 0.240 nan 8.270 nan 0.000 0.429 363 A N 0.044 122.838 122.820 -0.042 0.000 1.930 363 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 363 A C 1.857 179.427 177.584 -0.024 0.000 1.176 363 A CA 1.031 53.048 52.037 -0.033 0.000 0.632 363 A CB -0.261 18.715 19.000 -0.040 0.000 0.819 363 A HN 0.452 nan 8.150 nan 0.000 0.445 364 Q N -0.247 119.539 119.800 -0.024 0.000 2.016 364 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 364 Q C 2.274 178.267 176.000 -0.012 0.000 0.978 364 Q CA 1.734 57.527 55.803 -0.017 0.000 0.833 364 Q CB -0.297 28.431 28.738 -0.017 0.000 0.895 364 Q HN 0.744 nan 8.270 nan 0.000 0.427 365 Q N 0.383 120.176 119.800 -0.011 0.000 2.112 365 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 365 Q C 2.167 178.165 176.000 -0.005 0.000 0.987 365 Q CA 1.449 57.248 55.803 -0.006 0.000 0.858 365 Q CB -0.325 28.410 28.738 -0.005 0.000 0.905 365 Q HN 0.405 nan 8.270 nan 0.000 0.420 366 A N 1.315 124.130 122.820 -0.008 0.000 1.898 366 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 366 A C 2.061 179.640 177.584 -0.009 0.000 1.181 366 A CA 1.468 53.500 52.037 -0.007 0.000 0.620 366 A CB -0.526 18.468 19.000 -0.011 0.000 0.819 366 A HN 0.257 nan 8.150 nan 0.000 0.442 367 R N 0.345 120.838 120.500 -0.011 0.000 2.096 367 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 367 R C 2.310 178.605 176.300 -0.008 0.000 1.127 367 R CA 2.049 58.142 56.100 -0.012 0.000 0.968 367 R CB -0.229 30.064 30.300 -0.012 0.000 0.861 367 R HN 0.658 nan 8.270 nan 0.000 0.440 368 S N -0.592 115.106 115.700 -0.004 0.000 2.425 368 S HA -0.114 4.355 4.470 -0.000 0.000 0.225 368 S C 1.892 176.496 174.600 0.007 0.000 1.024 368 S CA 0.552 58.753 58.200 0.002 0.000 0.951 368 S CB -0.075 63.127 63.200 0.002 0.000 0.796 368 S HN 0.291 nan 8.310 nan 0.000 0.498 369 Q N 1.451 121.255 119.800 0.007 0.000 2.135 369 Q HA -0.042 4.297 4.340 -0.000 0.000 0.204 369 Q C 1.975 177.985 176.000 0.017 0.000 0.981 369 Q CA 1.786 57.598 55.803 0.014 0.000 0.856 369 Q CB -0.644 28.101 28.738 0.010 0.000 0.902 369 Q HN 0.502 nan 8.270 nan 0.000 0.425 370 V N 0.846 120.762 119.914 0.003 0.000 2.323 370 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 370 V C 1.783 177.879 176.094 0.003 0.000 1.041 370 V CA 1.802 64.098 62.300 -0.007 0.000 1.025 370 V CB -0.690 31.116 31.823 -0.028 0.000 0.656 370 V HN 0.417 nan 8.190 nan 0.000 0.451 371 N N 0.584 119.287 118.700 0.005 0.000 2.149 371 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 371 N C 1.499 177.029 175.510 0.034 0.000 1.019 371 N CA 1.591 54.649 53.050 0.013 0.000 0.857 371 N CB -0.472 38.021 38.487 0.010 0.000 0.997 371 N HN 0.487 nan 8.380 nan 0.000 0.426 372 D N 0.503 120.926 120.400 0.038 0.000 2.117 372 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 372 D C 2.061 178.416 176.300 0.092 0.000 0.987 372 D CA 0.350 54.382 54.000 0.054 0.000 0.829 372 D CB -0.362 40.466 40.800 0.046 0.000 0.961 372 D HN 0.154 nan 8.370 nan 0.000 0.460 373 L N 0.963 122.245 121.223 0.099 0.000 2.012 373 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 373 L C 2.235 179.237 176.870 0.219 0.000 1.073 373 L CA 1.827 56.769 54.840 0.170 0.000 0.748 373 L CB -0.736 41.381 42.059 0.097 0.000 0.891 373 L HN -0.129 nan 8.230 nan 0.000 0.431 374 Q N -0.245 119.623 119.800 0.113 0.000 2.084 374 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 374 Q C 2.170 178.258 176.000 0.147 0.000 0.978 374 Q CA 2.163 58.032 55.803 0.110 0.000 0.844 374 Q CB -0.538 28.223 28.738 0.039 0.000 0.898 374 Q HN 0.625 nan 8.270 nan 0.000 0.426 375 A N -0.694 122.191 122.820 0.108 0.000 1.865 375 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 375 A C 2.339 179.982 177.584 0.098 0.000 1.191 375 A CA 2.168 54.256 52.037 0.086 0.000 0.623 375 A CB -1.266 17.770 19.000 0.060 0.000 0.826 375 A HN 0.497 nan 8.150 nan 0.000 0.444 376 T N -0.627 114.003 114.554 0.126 0.000 2.652 376 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 376 T C 1.365 176.091 174.700 0.042 0.000 1.039 376 T CA 1.702 63.852 62.100 0.084 0.000 1.153 376 T CB -0.452 68.489 68.868 0.122 0.000 0.863 376 T HN 0.371 nan 8.240 nan 0.000 0.428 377 F N 1.775 121.738 119.950 0.022 0.000 2.722 377 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 377 F C 2.481 178.254 175.800 -0.045 0.000 1.175 377 F CA 0.454 58.457 58.000 0.005 0.000 1.462 377 F CB -0.524 38.555 39.000 0.131 0.000 1.111 377 F HN 0.183 nan 8.300 nan 0.000 0.592 378 S N -1.279 114.472 115.700 0.086 0.000 2.603 378 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 378 S C 1.717 176.271 174.600 -0.076 0.000 0.967 378 S CA 0.639 58.862 58.200 0.038 0.000 0.920 378 S CB -0.182 63.060 63.200 0.071 0.000 0.773 378 S HN 0.250 nan 8.310 nan 0.000 0.529 379 G N 0.656 109.346 108.800 -0.185 0.000 3.969 379 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 379 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 379 G C -0.166 174.464 174.900 -0.449 0.000 1.016 379 G CA -0.399 44.562 45.100 -0.232 0.000 0.819 379 G HN 0.501 nan 8.290 nan 0.000 0.493 380 I N 1.520 121.722 120.570 -0.613 0.000 2.405 380 I HA 0.325 4.495 4.170 -0.000 0.000 0.280 380 I C 0.386 176.214 176.117 -0.482 0.000 1.027 380 I CA -0.738 60.261 61.300 -0.502 0.000 1.161 380 I CB 1.138 38.752 38.000 -0.643 0.000 1.300 380 I HN 0.145 nan 8.210 nan 0.000 0.463 381 H N 3.094 122.152 119.070 -0.020 0.000 2.705 381 H HA 0.232 4.788 4.556 -0.000 0.000 0.269 381 H C 0.449 175.788 175.328 0.020 0.000 0.998 381 H CA 0.045 56.103 56.048 0.015 0.000 1.193 381 H CB 0.778 30.542 29.762 0.004 0.000 1.485 381 H HN 0.540 nan 8.280 nan 0.000 0.521 382 S N -0.713 115.048 115.700 0.101 0.000 2.564 382 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 382 S C 0.447 175.158 174.600 0.186 0.000 1.124 382 S CA -0.813 57.436 58.200 0.083 0.000 0.869 382 S CB 0.679 63.900 63.200 0.035 0.000 1.105 382 S HN 0.098 nan 8.310 nan 0.000 0.472 383 F N 0.474 120.406 119.950 -0.030 0.000 2.373 383 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 383 F C 2.595 178.363 175.800 -0.052 0.000 1.080 383 F CA 0.529 58.502 58.000 -0.045 0.000 1.417 383 F CB -0.004 38.981 39.000 -0.025 0.000 1.070 383 F HN 0.588 nan 8.300 nan 0.000 0.546 384 Q N 0.662 120.546 119.800 0.140 0.000 2.230 384 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 384 Q C 1.374 177.383 176.000 0.015 0.000 0.963 384 Q CA 1.238 57.078 55.803 0.061 0.000 0.866 384 Q CB -0.351 28.407 28.738 0.034 0.000 0.931 384 Q HN 0.298 nan 8.270 nan 0.000 0.452 385 D N -0.592 119.807 120.400 -0.003 0.000 2.312 385 D HA -0.058 4.581 4.640 -0.000 0.000 0.211 385 D C 0.057 176.284 176.300 -0.121 0.000 0.964 385 D CA 0.330 54.289 54.000 -0.069 0.000 0.877 385 D CB 0.129 40.864 40.800 -0.108 0.000 0.924 385 D HN 0.287 nan 8.370 nan 0.000 0.515 386 L N 2.400 123.561 121.223 -0.104 0.000 2.388 386 L HA 0.040 4.379 4.340 -0.000 0.000 0.252 386 L C 1.158 177.975 176.870 -0.088 0.000 1.357 386 L CA -0.430 54.327 54.840 -0.139 0.000 1.214 386 L CB -0.630 41.341 42.059 -0.146 0.000 1.392 386 L HN -0.076 nan 8.230 nan 0.000 0.432 387 S N 0.355 116.005 115.700 -0.083 0.000 0.000 387 S HA 0.314 4.783 4.470 -0.000 0.000 0.000 387 S C 1.508 176.080 174.600 -0.047 0.000 0.000 387 S CA -0.064 58.104 58.200 -0.053 0.000 0.000 387 S CB 1.332 64.503 63.200 -0.048 0.000 0.000 387 S HN 0.419 nan 8.310 nan 0.000 0.000 388 A N 0.774 123.575 122.820 -0.032 0.000 1.902 388 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 388 A C 2.234 179.804 177.584 -0.023 0.000 1.181 388 A CA 1.809 53.831 52.037 -0.025 0.000 0.623 388 A CB -1.922 17.068 19.000 -0.017 0.000 0.818 388 A HN 1.125 nan 8.150 nan 0.000 0.443 389 G N -0.569 108.216 108.800 -0.025 0.000 2.421 389 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 389 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 389 G C 1.520 176.407 174.900 -0.021 0.000 1.171 389 G CA 1.245 46.333 45.100 -0.020 0.000 0.775 389 G HN 0.320 nan 8.290 nan 0.000 0.543 390 V N 0.924 120.812 119.914 -0.043 0.000 2.332 390 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 390 V C 2.919 179.006 176.094 -0.013 0.000 1.055 390 V CA 1.517 63.785 62.300 -0.053 0.000 1.038 390 V CB -0.453 31.287 31.823 -0.137 0.000 0.651 390 V HN 0.327 nan 8.190 nan 0.000 0.450 391 L N -0.247 120.961 121.223 -0.026 0.000 2.056 391 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 391 L C 2.668 179.544 176.870 0.010 0.000 1.078 391 L CA 1.553 56.386 54.840 -0.011 0.000 0.749 391 L CB -0.661 41.379 42.059 -0.033 0.000 0.901 391 L HN 0.367 nan 8.230 nan 0.000 0.433 392 A N -0.879 121.944 122.820 0.005 0.000 1.872 392 A HA -0.242 4.077 4.320 -0.000 0.000 0.214 392 A C 2.240 179.838 177.584 0.023 0.000 1.187 392 A CA 1.468 53.511 52.037 0.010 0.000 0.614 392 A CB -0.543 18.459 19.000 0.004 0.000 0.826 392 A HN 0.441 nan 8.150 nan 0.000 0.442 393 Q N -0.732 119.083 119.800 0.026 0.000 2.124 393 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 393 Q C 1.995 178.035 176.000 0.066 0.000 0.977 393 Q CA 1.993 57.819 55.803 0.038 0.000 0.850 393 Q CB -0.250 28.508 28.738 0.034 0.000 0.901 393 Q HN 0.590 nan 8.270 nan 0.000 0.429 394 T N 0.578 115.189 114.554 0.094 0.000 2.746 394 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 394 T C 1.742 176.500 174.700 0.097 0.000 1.039 394 T CA 1.219 63.406 62.100 0.145 0.000 1.142 394 T CB -0.091 68.907 68.868 0.217 0.000 0.866 394 T HN 0.325 nan 8.240 nan 0.000 0.444 395 R N 0.627 121.167 120.500 0.065 0.000 2.073 395 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 395 R C 2.537 178.858 176.300 0.036 0.000 1.134 395 R CA 1.493 57.619 56.100 0.044 0.000 0.952 395 R CB -0.312 30.004 30.300 0.028 0.000 0.850 395 R HN 0.337 nan 8.270 nan 0.000 0.433 396 E N 1.420 121.640 120.200 0.033 0.000 2.048 396 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 396 E C 1.889 178.505 176.600 0.027 0.000 1.021 396 E CA 1.834 58.249 56.400 0.026 0.000 0.825 396 E CB -0.114 29.601 29.700 0.025 0.000 0.756 396 E HN 0.181 nan 8.360 nan 0.000 0.454 397 R N -0.093 120.429 120.500 0.037 0.000 2.091 397 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 397 R C 2.705 179.018 176.300 0.022 0.000 1.136 397 R CA 1.760 57.879 56.100 0.033 0.000 0.959 397 R CB -0.578 29.752 30.300 0.050 0.000 0.856 397 R HN 0.326 nan 8.270 nan 0.000 0.437 398 I N 0.507 121.094 120.570 0.029 0.000 2.286 398 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 398 I C 2.586 178.706 176.117 0.006 0.000 1.115 398 I CA 1.228 62.536 61.300 0.013 0.000 1.392 398 I CB -0.453 37.562 38.000 0.024 0.000 1.065 398 I HN 0.244 nan 8.210 nan 0.000 0.418 399 A N 0.668 123.495 122.820 0.011 0.000 1.873 399 A HA -0.220 4.099 4.320 -0.000 0.000 0.215 399 A C 2.427 180.013 177.584 0.004 0.000 1.186 399 A CA 1.469 53.510 52.037 0.007 0.000 0.616 399 A CB -0.624 18.382 19.000 0.009 0.000 0.823 399 A HN 0.269 nan 8.150 nan 0.000 0.442 400 R N -0.673 119.831 120.500 0.006 0.000 2.127 400 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 400 R C 2.338 178.636 176.300 -0.002 0.000 1.134 400 R CA 1.254 57.356 56.100 0.003 0.000 0.975 400 R CB -0.329 29.975 30.300 0.006 0.000 0.865 400 R HN 0.533 nan 8.270 nan 0.000 0.447 401 A N 0.564 123.382 122.820 -0.004 0.000 1.873 401 A HA -0.165 4.154 4.320 -0.000 0.000 0.215 401 A C 2.094 179.671 177.584 -0.011 0.000 1.186 401 A CA 1.239 53.270 52.037 -0.011 0.000 0.616 401 A CB -0.482 18.507 19.000 -0.018 0.000 0.823 401 A HN 0.280 nan 8.150 nan 0.000 0.442 402 R N -0.342 120.152 120.500 -0.010 0.000 2.091 402 R HA -0.173 4.166 4.340 -0.000 0.000 0.238 402 R C 2.234 178.531 176.300 -0.005 0.000 1.136 402 R CA 1.728 57.822 56.100 -0.009 0.000 0.959 402 R CB -0.280 30.016 30.300 -0.007 0.000 0.856 402 R HN 0.689 nan 8.270 nan 0.000 0.437 403 E N -0.011 120.187 120.200 -0.002 0.000 2.051 403 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 403 E C 1.786 178.385 176.600 -0.001 0.000 0.991 403 E CA 1.303 57.703 56.400 0.000 0.000 0.799 403 E CB -0.109 29.592 29.700 0.002 0.000 0.748 403 E HN 0.462 nan 8.360 nan 0.000 0.449 404 A N 1.431 124.248 122.820 -0.005 0.000 1.892 404 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 404 A C 2.325 179.902 177.584 -0.011 0.000 1.188 404 A CA 1.343 53.373 52.037 -0.011 0.000 0.631 404 A CB -0.830 18.161 19.000 -0.014 0.000 0.822 404 A HN 0.312 nan 8.150 nan 0.000 0.447 405 L N -0.561 120.656 121.223 -0.009 0.000 1.989 405 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 405 L C 2.322 179.190 176.870 -0.003 0.000 1.071 405 L CA 1.831 56.666 54.840 -0.008 0.000 0.749 405 L CB -0.672 41.382 42.059 -0.008 0.000 0.890 405 L HN 0.355 nan 8.230 nan 0.000 0.431 406 D N -0.504 119.896 120.400 0.000 0.000 2.104 406 D HA -0.234 4.405 4.640 -0.000 0.000 0.194 406 D C 1.890 178.199 176.300 0.015 0.000 0.994 406 D CA 1.196 55.200 54.000 0.006 0.000 0.830 406 D CB -0.496 40.307 40.800 0.007 0.000 0.959 406 D HN 0.325 nan 8.370 nan 0.000 0.452 407 N N 0.148 118.856 118.700 0.014 0.000 2.104 407 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 407 N C 1.463 176.993 175.510 0.034 0.000 1.024 407 N CA 1.667 54.733 53.050 0.026 0.000 0.853 407 N CB 0.085 38.579 38.487 0.012 0.000 1.008 407 N HN 0.091 nan 8.380 nan 0.000 0.424 408 T N 0.918 115.473 114.554 0.003 0.000 2.643 408 T HA -0.079 4.270 4.350 -0.000 0.000 0.264 408 T C 2.101 176.806 174.700 0.010 0.000 1.045 408 T CA 1.376 63.469 62.100 -0.011 0.000 1.155 408 T CB -0.451 68.397 68.868 -0.035 0.000 0.863 408 T HN 0.034 nan 8.240 nan 0.000 0.420 409 V N 1.528 121.443 119.914 0.001 0.000 2.332 409 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 409 V C 2.497 178.594 176.094 0.005 0.000 1.055 409 V CA 1.742 64.040 62.300 -0.004 0.000 1.038 409 V CB -0.646 31.177 31.823 0.000 0.000 0.651 409 V HN 0.540 nan 8.190 nan 0.000 0.450 410 E N -1.230 118.986 120.200 0.027 0.000 2.153 410 E HA -0.241 4.108 4.350 -0.000 0.000 0.194 410 E C 2.040 178.664 176.600 0.040 0.000 0.988 410 E CA 1.541 57.960 56.400 0.032 0.000 0.811 410 E CB -0.184 29.542 29.700 0.044 0.000 0.746 410 E HN 0.768 nan 8.360 nan 0.000 0.466 411 Y N 0.918 121.188 120.300 -0.050 0.000 2.109 411 Y HA -0.228 4.322 4.550 -0.000 0.000 0.285 411 Y C 2.143 177.996 175.900 -0.079 0.000 1.131 411 Y CA 1.247 59.312 58.100 -0.058 0.000 1.121 411 Y CB -0.484 37.922 38.460 -0.091 0.000 0.987 411 Y HN -0.204 nan 8.280 nan 0.000 0.495 412 V N 0.904 120.724 119.914 -0.156 0.000 2.324 412 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 412 V C 2.683 178.728 176.094 -0.082 0.000 1.060 412 V CA 1.992 64.133 62.300 -0.265 0.000 1.042 412 V CB -1.789 29.801 31.823 -0.389 0.000 0.650 412 V HN 0.583 nan 8.190 nan 0.000 0.450 413 A N -0.977 121.819 122.820 -0.040 0.000 2.019 413 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 413 A C 2.056 179.652 177.584 0.020 0.000 1.164 413 A CA 1.699 53.761 52.037 0.040 0.000 0.644 413 A CB -0.373 18.635 19.000 0.013 0.000 0.805 413 A HN 0.661 nan 8.150 nan 0.000 0.449 414 Q N -0.386 119.355 119.800 -0.099 0.000 2.220 414 Q HA 0.202 4.542 4.340 -0.000 0.000 0.205 414 Q C -0.610 175.262 176.000 -0.213 0.000 0.865 414 Q CA -0.159 55.571 55.803 -0.122 0.000 0.960 414 Q CB 0.362 29.036 28.738 -0.107 0.000 1.097 414 Q HN 0.614 nan 8.270 nan 0.000 0.493 415 N N -0.919 117.610 118.700 -0.284 0.000 2.972 415 N HA 0.315 5.055 4.740 -0.000 0.000 0.262 415 N C -1.067 174.253 175.510 -0.317 0.000 1.478 415 N CA -0.470 52.381 53.050 -0.333 0.000 0.841 415 N CB 2.056 40.203 38.487 -0.567 0.000 1.512 415 N HN -0.293 nan 8.380 nan 0.000 0.548 416 T N 1.961 116.341 114.554 -0.291 0.000 3.410 416 T HA 0.292 4.642 4.350 -0.000 0.000 0.328 416 T C -2.612 172.053 174.700 -0.058 0.000 1.567 416 T CA -0.780 61.120 62.100 -0.332 0.000 1.626 416 T CB 0.559 69.183 68.868 -0.406 0.000 0.939 416 T HN 0.287 nan 8.240 nan 0.000 0.656 417 P HA 0.145 nan 4.420 nan 0.000 0.256 417 P C 0.968 178.408 177.300 0.232 0.000 1.189 417 P CA 0.019 63.212 63.100 0.155 0.000 0.808 417 P CB 0.728 32.524 31.700 0.160 0.000 0.793 418 A N 5.471 128.381 122.820 0.150 0.000 1.908 418 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 418 A C 1.870 179.559 177.584 0.175 0.000 1.181 418 A CA 1.514 53.633 52.037 0.138 0.000 0.627 418 A CB -0.770 18.282 19.000 0.088 0.000 0.818 418 A HN 0.445 nan 8.150 nan 0.000 0.445 419 M N -1.833 117.877 119.600 0.183 0.000 2.618 419 M HA 0.039 4.519 4.480 -0.000 0.000 0.240 419 M C 0.102 176.573 176.300 0.286 0.000 1.123 419 M CA -0.504 54.908 55.300 0.186 0.000 1.060 419 M CB -1.026 31.657 32.600 0.138 0.000 1.535 419 M HN 0.627 nan 8.290 nan 0.000 0.507 420 W N 2.705 124.073 121.300 0.112 0.000 2.692 420 W HA 0.186 4.846 4.660 -0.000 0.000 0.339 420 W C -0.565 176.047 176.519 0.155 0.000 1.415 420 W CA -1.161 56.265 57.345 0.135 0.000 1.389 420 W CB -0.117 29.444 29.460 0.170 0.000 1.492 420 W HN 0.020 nan 8.180 nan 0.000 0.545 421 L N 8.551 129.935 121.223 0.268 0.000 2.407 421 L HA 0.219 4.559 4.340 -0.000 0.000 0.282 421 L C -0.263 176.576 176.870 -0.053 0.000 1.110 421 L CA 0.134 55.043 54.840 0.115 0.000 0.863 421 L CB 0.004 42.140 42.059 0.128 0.000 1.207 421 L HN 0.147 nan 8.230 nan 0.000 0.454 422 V N 4.456 124.325 119.914 -0.075 0.000 3.096 422 V HA 1.016 5.136 4.120 -0.000 0.000 0.319 422 V C 0.657 176.828 176.094 0.128 0.000 1.082 422 V CA 0.083 62.302 62.300 -0.134 0.000 1.022 422 V CB 1.207 32.906 31.823 -0.207 0.000 1.103 422 V HN 1.016 nan 8.190 nan 0.000 0.455 423 G N 1.731 110.394 108.800 -0.229 0.000 2.346 423 G HA2 0.179 4.139 3.960 -0.000 0.000 0.294 423 G HA3 0.179 4.139 3.960 -0.000 0.000 0.294 423 G C -3.343 171.168 174.900 -0.648 0.000 1.294 423 G CA -0.532 44.107 45.100 -0.769 0.000 0.962 423 G HN 0.657 nan 8.290 nan 0.000 0.508 424 P HA 0.619 nan 4.420 nan 0.000 0.277 424 P C -1.188 175.610 177.300 -0.838 0.000 1.240 424 P CA -0.043 62.349 63.100 -1.180 0.000 0.798 424 P CB 0.810 32.015 31.700 -0.825 0.000 0.979 425 F N 0.425 120.164 119.950 -0.353 0.000 2.551 425 F HA 0.615 5.141 4.527 -0.000 0.000 0.316 425 F C 0.456 176.207 175.800 -0.081 0.000 1.089 425 F CA -0.715 57.171 58.000 -0.190 0.000 0.915 425 F CB 2.232 41.137 39.000 -0.158 0.000 1.186 425 F HN 0.339 nan 8.300 nan 0.000 0.456 426 A N 3.092 126.002 122.820 0.149 0.000 2.354 426 A HA 0.872 5.192 4.320 -0.000 0.000 0.321 426 A C -2.855 174.769 177.584 0.066 0.000 1.125 426 A CA -1.982 50.124 52.037 0.115 0.000 0.799 426 A CB 1.385 20.418 19.000 0.056 0.000 1.293 426 A HN 0.361 nan 8.150 nan 0.000 0.452 427 P HA 0.267 nan 4.420 nan 0.000 0.279 427 P C 0.285 177.575 177.300 -0.017 0.000 1.239 427 P CA 0.166 63.255 63.100 -0.018 0.000 0.789 427 P CB 1.414 33.094 31.700 -0.034 0.000 0.933 428 G N 2.180 110.956 108.800 -0.040 0.000 3.377 428 G HA2 0.330 4.290 3.960 -0.000 0.000 0.257 428 G HA3 0.330 4.290 3.960 -0.000 0.000 0.257 428 G C 0.158 175.036 174.900 -0.038 0.000 1.038 428 G CA -0.105 44.974 45.100 -0.035 0.000 0.809 428 G HN 0.423 nan 8.290 nan 0.000 0.526 429 I N 2.143 122.687 120.570 -0.043 0.000 2.468 429 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 429 I C -0.201 175.895 176.117 -0.034 0.000 1.039 429 I CA -0.741 60.535 61.300 -0.040 0.000 1.074 429 I CB 2.276 40.245 38.000 -0.051 0.000 1.228 429 I HN 0.029 nan 8.210 nan 0.000 0.436 430 T N 1.756 116.295 114.554 -0.025 0.000 2.845 430 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 430 T C 0.003 174.690 174.700 -0.022 0.000 0.980 430 T CA -0.525 61.563 62.100 -0.020 0.000 1.071 430 T CB 1.886 70.747 68.868 -0.012 0.000 0.941 430 T HN 0.591 nan 8.240 nan 0.000 0.487 431 E N 0.000 120.187 120.200 -0.022 0.000 2.725 431 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 431 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 431 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 431 E HN 0.000 nan 8.360 nan 0.000 0.440