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 1koh_1_D DATA FIRST_RESID 201 DATA SEQUENCE LNELKPEQVE QLKLIMSKRY DGSQQALDLK GLRSDPDLVA QNIDVVLNRR DATA SEQUENCE SSMAATLRII EENIPELLSL NLSNNRLYRL DDMSSIVQKA PNLKILNLSG DATA SEQUENCE NELKSERELD KIKGLKLEEL WLDGNSLSDT FRDQSTYISA IRERFPKLLR DATA SEQUENCE LDGHELPPPI AFDVEAPTTL PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 L HA 0.000 nan 4.340 nan 0.000 0.249 201 L C 0.000 176.876 176.870 0.010 0.000 1.165 201 L CA 0.000 54.845 54.840 0.008 0.000 0.813 201 L CB 0.000 42.064 42.059 0.008 0.000 0.961 202 N N 0.938 119.644 118.700 0.010 0.000 2.357 202 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 202 N C 0.523 176.041 175.510 0.013 0.000 1.035 202 N CA 0.035 53.093 53.050 0.013 0.000 0.839 202 N CB 1.043 39.538 38.487 0.013 0.000 1.723 202 N HN 0.774 nan 8.380 nan 0.000 0.617 203 E N 1.276 121.482 120.200 0.010 0.000 2.538 203 E HA 0.151 4.501 4.350 -0.000 0.000 0.207 203 E C -0.806 175.798 176.600 0.007 0.000 1.002 203 E CA -0.267 56.139 56.400 0.009 0.000 0.952 203 E CB 0.709 30.414 29.700 0.008 0.000 1.031 203 E HN 0.144 nan 8.360 nan 0.000 0.476 204 L N 0.686 121.913 121.223 0.007 0.000 0.596 204 L HA -0.226 4.114 4.340 -0.000 0.000 0.356 204 L C -1.726 175.147 176.870 0.005 0.000 1.005 204 L CA 1.076 55.920 54.840 0.006 0.000 1.223 204 L CB 0.076 42.139 42.059 0.006 0.000 0.021 204 L HN -0.061 nan 8.230 nan 0.000 0.096 205 K N 4.607 125.009 120.400 0.005 0.000 2.328 205 K HA 0.673 4.993 4.320 -0.000 0.000 0.246 205 K C -1.963 174.639 176.600 0.003 0.000 0.955 205 K CA -1.066 55.223 56.287 0.004 0.000 0.817 205 K CB 1.003 33.505 32.500 0.004 0.000 1.208 205 K HN 0.336 nan 8.250 nan 0.000 0.432 206 P HA -0.312 nan 4.420 nan 0.000 0.218 206 P C 0.562 177.863 177.300 0.002 0.000 1.154 206 P CA 1.512 64.614 63.100 0.002 0.000 0.872 206 P CB 0.168 31.869 31.700 0.002 0.000 0.790 207 E N -0.171 120.030 120.200 0.002 0.000 2.233 207 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 207 E C 1.482 178.083 176.600 0.002 0.000 1.004 207 E CA 1.306 57.707 56.400 0.002 0.000 0.819 207 E CB -0.763 28.938 29.700 0.002 0.000 0.738 207 E HN 0.442 nan 8.360 nan 0.000 0.478 208 Q N -0.106 119.696 119.800 0.002 0.000 2.211 208 Q HA 0.151 4.491 4.340 -0.000 0.000 0.242 208 Q C 2.096 178.098 176.000 0.003 0.000 0.825 208 Q CA 0.278 56.083 55.803 0.003 0.000 0.951 208 Q CB 0.887 29.627 28.738 0.003 0.000 1.130 208 Q HN 0.152 nan 8.270 nan 0.000 0.496 209 V N 1.791 121.707 119.914 0.003 0.000 2.469 209 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 209 V C 1.852 177.949 176.094 0.004 0.000 1.064 209 V CA 2.382 64.685 62.300 0.004 0.000 1.066 209 V CB 0.001 31.827 31.823 0.004 0.000 0.667 209 V HN 0.385 nan 8.190 nan 0.000 0.461 210 E N -1.473 118.728 120.200 0.002 0.000 2.481 210 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 210 E C 2.081 178.682 176.600 0.001 0.000 1.047 210 E CA 0.337 56.738 56.400 0.001 0.000 0.867 210 E CB 0.065 29.765 29.700 -0.001 0.000 0.858 210 E HN 0.731 nan 8.360 nan 0.000 0.513 211 Q N -0.195 119.607 119.800 0.002 0.000 2.250 211 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 211 Q C 2.172 178.174 176.000 0.004 0.000 0.941 211 Q CA 0.516 56.321 55.803 0.002 0.000 0.872 211 Q CB 0.122 28.861 28.738 0.002 0.000 0.965 211 Q HN 0.286 nan 8.270 nan 0.000 0.480 212 L N 1.286 122.512 121.223 0.005 0.000 2.044 212 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 212 L C 2.243 179.119 176.870 0.010 0.000 1.075 212 L CA 1.865 56.709 54.840 0.007 0.000 0.747 212 L CB -0.509 41.555 42.059 0.007 0.000 0.903 212 L HN -0.069 nan 8.230 nan 0.000 0.435 213 K N 0.131 120.536 120.400 0.009 0.000 2.032 213 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 213 K C 2.275 178.880 176.600 0.008 0.000 1.048 213 K CA 2.086 58.380 56.287 0.011 0.000 0.927 213 K CB -0.716 31.788 32.500 0.007 0.000 0.712 213 K HN 0.466 nan 8.250 nan 0.000 0.441 214 L N 0.845 122.070 121.223 0.003 0.000 2.064 214 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 214 L C 2.046 178.919 176.870 0.004 0.000 1.077 214 L CA 1.844 56.684 54.840 0.000 0.000 0.766 214 L CB -0.426 41.633 42.059 -0.000 0.000 0.890 214 L HN 0.232 nan 8.230 nan 0.000 0.435 215 I N -1.302 119.273 120.570 0.008 0.000 2.270 215 I HA -0.172 3.998 4.170 -0.000 0.000 0.239 215 I C 2.576 178.707 176.117 0.023 0.000 1.080 215 I CA 1.304 62.611 61.300 0.012 0.000 1.383 215 I CB -0.208 37.798 38.000 0.010 0.000 1.097 215 I HN 0.332 nan 8.210 nan 0.000 0.420 216 M N 0.928 120.544 119.600 0.026 0.000 2.252 216 M HA -0.307 4.173 4.480 -0.000 0.000 0.255 216 M C 2.293 178.637 176.300 0.075 0.000 1.085 216 M CA 2.384 57.710 55.300 0.043 0.000 1.059 216 M CB -0.166 32.459 32.600 0.041 0.000 1.375 216 M HN 0.413 nan 8.290 nan 0.000 0.409 217 S N -0.784 114.947 115.700 0.051 0.000 2.388 217 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 217 S C 1.885 176.517 174.600 0.053 0.000 1.034 217 S CA 0.678 58.903 58.200 0.042 0.000 0.963 217 S CB -0.488 62.704 63.200 -0.014 0.000 0.827 217 S HN 0.462 nan 8.310 nan 0.000 0.481 218 K N 2.317 122.737 120.400 0.034 0.000 2.127 218 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 218 K C 0.444 177.074 176.600 0.050 0.000 1.047 218 K CA 1.131 57.435 56.287 0.029 0.000 0.927 218 K CB -0.125 32.385 32.500 0.017 0.000 0.716 218 K HN 0.643 nan 8.250 nan 0.000 0.450 219 R N -0.434 120.105 120.500 0.065 0.000 2.278 219 R HA 0.290 4.630 4.340 -0.000 0.000 0.322 219 R C -1.040 175.338 176.300 0.131 0.000 1.058 219 R CA -0.564 55.574 56.100 0.063 0.000 0.991 219 R CB 0.131 30.445 30.300 0.024 0.000 1.140 219 R HN 0.035 nan 8.270 nan 0.000 0.518 220 Y N 1.018 121.306 120.300 -0.020 0.000 2.521 220 Y HA 0.154 4.704 4.550 -0.000 0.000 0.326 220 Y C -1.813 174.076 175.900 -0.019 0.000 1.176 220 Y CA -1.136 56.952 58.100 -0.019 0.000 1.079 220 Y CB 2.184 40.635 38.460 -0.015 0.000 1.341 220 Y HN 0.552 nan 8.280 nan 0.000 0.456 221 D N 3.403 123.882 120.400 0.132 0.000 2.414 221 D HA 0.284 4.924 4.640 -0.000 0.000 0.232 221 D C 0.559 177.021 176.300 0.270 0.000 1.070 221 D CA 0.299 54.387 54.000 0.148 0.000 0.839 221 D CB 1.843 42.635 40.800 -0.015 0.000 1.079 221 D HN 0.929 nan 8.370 nan 0.000 0.521 222 G N 2.133 111.110 108.800 0.295 0.000 2.464 222 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 222 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 222 G C 1.385 176.359 174.900 0.124 0.000 1.138 222 G CA 0.270 45.515 45.100 0.242 0.000 0.793 222 G HN 0.488 nan 8.290 nan 0.000 0.539 223 S N 0.374 116.122 115.700 0.080 0.000 2.402 223 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 223 S C 1.931 176.548 174.600 0.028 0.000 1.021 223 S CA 0.970 59.196 58.200 0.042 0.000 0.974 223 S CB 0.016 63.232 63.200 0.028 0.000 0.800 223 S HN 0.329 nan 8.310 nan 0.000 0.484 224 Q N -0.525 119.286 119.800 0.018 0.000 2.140 224 Q HA 0.265 4.605 4.340 -0.000 0.000 0.227 224 Q C -0.272 175.714 176.000 -0.024 0.000 0.798 224 Q CA 0.054 55.853 55.803 -0.007 0.000 0.987 224 Q CB 0.661 29.384 28.738 -0.024 0.000 1.161 224 Q HN 0.341 nan 8.270 nan 0.000 0.480 225 Q N -1.350 118.446 119.800 -0.007 0.000 2.493 225 Q HA -0.157 4.183 4.340 -0.000 0.000 0.260 225 Q C -0.059 175.781 176.000 -0.268 0.000 0.873 225 Q CA 0.912 56.692 55.803 -0.038 0.000 1.150 225 Q CB -2.005 26.729 28.738 -0.008 0.000 1.393 225 Q HN 0.399 nan 8.270 nan 0.000 0.607 226 A N 0.265 122.875 122.820 -0.350 0.000 2.275 226 A HA 0.799 5.119 4.320 -0.000 0.000 0.282 226 A C 0.022 177.134 177.584 -0.786 0.000 1.275 226 A CA 0.172 51.952 52.037 -0.429 0.000 0.842 226 A CB 0.695 19.551 19.000 -0.241 0.000 1.280 226 A HN 0.490 nan 8.150 nan 0.000 0.508 227 L N -0.550 120.405 121.223 -0.447 0.000 2.847 227 L HA 0.472 4.812 4.340 -0.000 0.000 0.261 227 L C -2.012 174.756 176.870 -0.169 0.000 0.926 227 L CA -0.193 54.451 54.840 -0.328 0.000 1.010 227 L CB 1.937 43.830 42.059 -0.277 0.000 1.538 227 L HN 0.692 nan 8.230 nan 0.000 0.465 228 D N 4.406 124.743 120.400 -0.106 0.000 2.414 228 D HA 0.509 5.149 4.640 -0.000 0.000 0.232 228 D C -0.113 176.153 176.300 -0.057 0.000 1.070 228 D CA -0.121 53.826 54.000 -0.089 0.000 0.839 228 D CB 1.077 41.825 40.800 -0.087 0.000 1.079 228 D HN 0.645 nan 8.370 nan 0.000 0.521 229 L N 3.353 124.541 121.223 -0.058 0.000 2.965 229 L HA 0.267 4.607 4.340 -0.000 0.000 0.254 229 L C 0.802 177.648 176.870 -0.040 0.000 1.220 229 L CA -0.426 54.391 54.840 -0.038 0.000 1.023 229 L CB -0.055 41.987 42.059 -0.028 0.000 1.355 229 L HN 0.258 nan 8.230 nan 0.000 0.545 230 K N 2.145 122.511 120.400 -0.056 0.000 2.255 230 K HA 0.095 4.415 4.320 -0.000 0.000 0.269 230 K C 0.973 177.551 176.600 -0.036 0.000 1.158 230 K CA 0.792 57.045 56.287 -0.057 0.000 1.155 230 K CB -0.214 32.238 32.500 -0.079 0.000 0.889 230 K HN 0.397 nan 8.250 nan 0.000 0.440 231 G N 4.187 112.973 108.800 -0.023 0.000 2.324 231 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.292 231 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.292 231 G C 0.386 175.280 174.900 -0.009 0.000 1.079 231 G CA 0.158 45.251 45.100 -0.012 0.000 1.026 231 G HN 0.663 nan 8.290 nan 0.000 0.506 232 L N 0.776 121.994 121.223 -0.009 0.000 1.990 232 L HA -0.060 4.280 4.340 -0.000 0.000 0.213 232 L C 2.799 179.669 176.870 -0.000 0.000 1.072 232 L CA 3.047 57.883 54.840 -0.005 0.000 0.755 232 L CB -0.301 41.756 42.059 -0.004 0.000 0.889 232 L HN 0.642 nan 8.230 nan 0.000 0.432 233 R N -1.236 119.266 120.500 0.003 0.000 2.377 233 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 233 R C 1.486 177.788 176.300 0.005 0.000 1.075 233 R CA 1.035 57.139 56.100 0.006 0.000 1.035 233 R CB -0.206 30.100 30.300 0.010 0.000 0.857 233 R HN 0.479 nan 8.270 nan 0.000 0.475 234 S N -0.178 115.523 115.700 0.002 0.000 3.200 234 S HA -0.030 4.440 4.470 -0.000 0.000 0.173 234 S C 0.941 175.540 174.600 -0.001 0.000 0.768 234 S CA 0.218 58.419 58.200 0.001 0.000 1.018 234 S CB -0.078 63.122 63.200 -0.000 0.000 0.769 234 S HN 0.408 nan 8.310 nan 0.000 0.736 235 D N 1.966 122.364 120.400 -0.003 0.000 2.558 235 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 235 D C -1.283 175.016 176.300 -0.002 0.000 1.047 235 D CA 2.443 56.441 54.000 -0.004 0.000 0.880 235 D CB -1.621 39.174 40.800 -0.008 0.000 0.926 235 D HN 0.289 nan 8.370 nan 0.000 0.465 236 P HA -0.054 nan 4.420 nan 0.000 0.229 236 P C -0.972 176.329 177.300 0.001 0.000 1.147 236 P CA 1.295 64.395 63.100 0.000 0.000 0.766 236 P CB -0.511 31.190 31.700 0.001 0.000 0.775 237 D N -2.132 118.269 120.400 0.001 0.000 4.478 237 D HA -0.183 4.457 4.640 -0.000 0.000 0.238 237 D C 0.944 177.245 176.300 0.002 0.000 1.056 237 D CA 0.436 54.437 54.000 0.001 0.000 1.245 237 D CB -1.104 39.697 40.800 0.001 0.000 0.794 237 D HN 0.289 nan 8.370 nan 0.000 0.394 238 L N -0.659 120.565 121.223 0.003 0.000 2.456 238 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 238 L C 2.539 179.411 176.870 0.003 0.000 1.148 238 L CA 0.824 55.666 54.840 0.004 0.000 0.825 238 L CB -0.683 41.379 42.059 0.004 0.000 0.937 238 L HN 0.427 nan 8.230 nan 0.000 0.450 239 V N 0.155 120.071 119.914 0.002 0.000 2.257 239 V HA -0.403 3.717 4.120 -0.000 0.000 0.257 239 V C 2.446 178.541 176.094 0.002 0.000 1.077 239 V CA 1.966 64.267 62.300 0.002 0.000 1.063 239 V CB -1.659 30.165 31.823 0.001 0.000 0.664 239 V HN 0.509 nan 8.190 nan 0.000 0.450 240 A N -0.192 122.630 122.820 0.002 0.000 2.215 240 A HA 0.112 4.432 4.320 -0.000 0.000 0.208 240 A C 1.573 179.158 177.584 0.002 0.000 1.296 240 A CA 1.011 53.049 52.037 0.002 0.000 0.918 240 A CB -1.020 17.981 19.000 0.002 0.000 0.806 240 A HN 1.143 nan 8.150 nan 0.000 0.490 241 Q N -1.368 118.434 119.800 0.003 0.000 2.429 241 Q HA -0.219 4.121 4.340 -0.000 0.000 0.232 241 Q C -0.899 175.103 176.000 0.004 0.000 0.724 241 Q CA 0.747 56.551 55.803 0.003 0.000 1.287 241 Q CB -1.979 26.761 28.738 0.003 0.000 1.429 241 Q HN 0.796 nan 8.270 nan 0.000 0.721 242 N N 1.651 120.354 118.700 0.004 0.000 2.301 242 N HA -0.029 4.711 4.740 -0.000 0.000 0.267 242 N C 1.006 176.520 175.510 0.006 0.000 1.304 242 N CA 0.891 53.944 53.050 0.005 0.000 0.851 242 N CB 0.132 38.622 38.487 0.005 0.000 1.070 242 N HN 0.315 nan 8.380 nan 0.000 0.483 243 I N 0.493 121.066 120.570 0.006 0.000 3.055 243 I HA -0.206 3.964 4.170 -0.000 0.000 0.277 243 I C 0.073 176.195 176.117 0.008 0.000 1.306 243 I CA 0.810 62.115 61.300 0.007 0.000 1.426 243 I CB -0.733 37.271 38.000 0.007 0.000 1.081 243 I HN 0.637 nan 8.210 nan 0.000 0.502 244 D N 0.869 121.274 120.400 0.008 0.000 7.414 244 D HA -0.127 4.513 4.640 -0.000 0.000 0.249 244 D C -0.282 176.024 176.300 0.009 0.000 2.075 244 D CA 0.273 54.278 54.000 0.009 0.000 1.907 244 D CB 0.380 41.186 40.800 0.010 0.000 0.774 244 D HN 0.044 nan 8.370 nan 0.000 0.482 245 V N 1.629 121.548 119.914 0.008 0.000 2.364 245 V HA 0.274 4.394 4.120 -0.000 0.000 0.252 245 V C 1.357 177.456 176.094 0.010 0.000 1.075 245 V CA -0.378 61.926 62.300 0.008 0.000 1.033 245 V CB 0.548 32.374 31.823 0.006 0.000 1.116 245 V HN 0.443 nan 8.190 nan 0.000 0.488 246 V N 3.694 123.615 119.914 0.013 0.000 2.112 246 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 246 V C 1.255 177.357 176.094 0.013 0.000 1.465 246 V CA -0.257 62.054 62.300 0.018 0.000 1.419 246 V CB -0.418 31.421 31.823 0.026 0.000 1.409 246 V HN 0.762 nan 8.190 nan 0.000 0.495 247 L N 1.978 123.204 121.223 0.006 0.000 2.369 247 L HA -0.201 4.139 4.340 -0.000 0.000 0.220 247 L C 1.976 178.836 176.870 -0.017 0.000 1.119 247 L CA 1.913 56.750 54.840 -0.005 0.000 0.780 247 L CB -0.691 41.364 42.059 -0.006 0.000 0.906 247 L HN 0.892 nan 8.230 nan 0.000 0.442 248 N N -0.114 118.587 118.700 0.001 0.000 2.509 248 N HA 0.023 4.763 4.740 -0.000 0.000 0.239 248 N C -0.135 175.370 175.510 -0.009 0.000 1.215 248 N CA 0.043 53.087 53.050 -0.010 0.000 0.882 248 N CB 0.151 38.685 38.487 0.079 0.000 1.189 248 N HN 0.090 nan 8.380 nan 0.000 0.490 249 R N 0.086 120.573 120.500 -0.022 0.000 2.628 249 R HA 0.268 4.608 4.340 -0.000 0.000 0.288 249 R C 0.631 176.912 176.300 -0.032 0.000 0.980 249 R CA -0.715 55.380 56.100 -0.009 0.000 0.891 249 R CB 1.372 31.680 30.300 0.012 0.000 1.188 249 R HN 0.180 nan 8.270 nan 0.000 0.450 250 R N 0.893 121.374 120.500 -0.031 0.000 2.103 250 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 250 R C 0.918 177.207 176.300 -0.018 0.000 1.142 250 R CA 1.864 57.944 56.100 -0.032 0.000 0.960 250 R CB 0.014 30.303 30.300 -0.019 0.000 0.858 250 R HN 0.583 nan 8.270 nan 0.000 0.439 251 S N -1.251 114.445 115.700 -0.007 0.000 2.608 251 S HA 0.138 4.608 4.470 -0.000 0.000 0.261 251 S C 0.626 175.224 174.600 -0.003 0.000 1.314 251 S CA 0.146 58.345 58.200 -0.002 0.000 0.992 251 S CB 1.203 64.405 63.200 0.004 0.000 0.935 251 S HN 0.545 nan 8.310 nan 0.000 0.564 252 S N 0.758 116.458 115.700 -0.001 0.000 1.619 252 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 252 S C 0.993 175.591 174.600 -0.003 0.000 0.805 252 S CA 1.614 59.815 58.200 0.000 0.000 1.403 252 S CB -1.710 61.491 63.200 0.002 0.000 1.782 252 S HN 1.111 nan 8.310 nan 0.000 0.524 253 M N 2.215 121.809 119.600 -0.010 0.000 2.618 253 M HA 0.528 5.008 4.480 -0.000 0.000 0.240 253 M C 1.367 177.661 176.300 -0.011 0.000 1.123 253 M CA 1.390 56.681 55.300 -0.014 0.000 1.060 253 M CB -0.406 32.177 32.600 -0.028 0.000 1.535 253 M HN 0.500 nan 8.290 nan 0.000 0.507 254 A N -0.536 122.279 122.820 -0.008 0.000 1.969 254 A HA 0.591 4.911 4.320 -0.000 0.000 0.205 254 A C 2.026 179.610 177.584 0.000 0.000 1.364 254 A CA 0.453 52.487 52.037 -0.004 0.000 0.756 254 A CB -1.072 17.925 19.000 -0.005 0.000 0.988 254 A HN 0.497 nan 8.150 nan 0.000 0.490 255 A N -0.489 122.332 122.820 0.001 0.000 2.259 255 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 255 A C 1.764 179.351 177.584 0.005 0.000 1.178 255 A CA 1.911 53.950 52.037 0.003 0.000 0.734 255 A CB -0.740 18.262 19.000 0.003 0.000 0.774 255 A HN 0.417 nan 8.150 nan 0.000 0.481 256 T N -0.859 113.698 114.554 0.004 0.000 3.111 256 T HA 0.148 4.498 4.350 -0.000 0.000 0.236 256 T C 1.572 176.277 174.700 0.009 0.000 0.984 256 T CA 0.360 62.464 62.100 0.006 0.000 1.195 256 T CB -0.237 68.632 68.868 0.003 0.000 0.929 256 T HN 0.304 nan 8.240 nan 0.000 0.431 257 L N 1.484 122.711 121.223 0.006 0.000 2.551 257 L HA -0.055 4.285 4.340 -0.000 0.000 0.230 257 L C 2.602 179.479 176.870 0.012 0.000 1.163 257 L CA 0.689 55.535 54.840 0.009 0.000 0.826 257 L CB -0.329 41.734 42.059 0.006 0.000 0.943 257 L HN 0.106 nan 8.230 nan 0.000 0.452 258 R N 1.108 121.614 120.500 0.010 0.000 2.070 258 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 258 R C 1.900 178.209 176.300 0.014 0.000 1.138 258 R CA 1.845 57.951 56.100 0.010 0.000 0.936 258 R CB -0.377 29.928 30.300 0.008 0.000 0.839 258 R HN 0.186 nan 8.270 nan 0.000 0.429 259 I N 0.300 120.880 120.570 0.017 0.000 3.111 259 I HA -0.059 4.111 4.170 -0.000 0.000 0.272 259 I C 1.700 177.837 176.117 0.034 0.000 1.268 259 I CA 0.777 62.090 61.300 0.022 0.000 1.467 259 I CB -0.159 37.855 38.000 0.023 0.000 1.087 259 I HN 0.158 nan 8.210 nan 0.000 0.467 260 I N 0.266 120.856 120.570 0.032 0.000 2.928 260 I HA -0.148 4.022 4.170 -0.000 0.000 0.266 260 I C 2.370 178.509 176.117 0.037 0.000 1.234 260 I CA 1.017 62.341 61.300 0.040 0.000 1.483 260 I CB -0.074 37.942 38.000 0.027 0.000 1.097 260 I HN 0.379 nan 8.210 nan 0.000 0.455 261 E N 0.981 121.197 120.200 0.027 0.000 2.206 261 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 261 E C 1.756 178.369 176.600 0.021 0.000 0.935 261 E CA 0.193 56.607 56.400 0.023 0.000 0.875 261 E CB 0.292 30.002 29.700 0.017 0.000 0.841 261 E HN 0.419 nan 8.360 nan 0.000 0.477 262 E N 0.244 120.455 120.200 0.018 0.000 2.208 262 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 262 E C 0.882 177.490 176.600 0.013 0.000 0.988 262 E CA 0.987 57.395 56.400 0.013 0.000 0.828 262 E CB 0.123 29.828 29.700 0.010 0.000 0.763 262 E HN 0.190 nan 8.360 nan 0.000 0.478 263 N N -0.698 118.014 118.700 0.021 0.000 2.211 263 N HA 0.197 4.937 4.740 -0.000 0.000 0.216 263 N C 0.287 175.820 175.510 0.039 0.000 1.240 263 N CA 0.217 53.277 53.050 0.017 0.000 0.895 263 N CB 1.199 39.690 38.487 0.008 0.000 1.102 263 N HN -0.018 nan 8.380 nan 0.000 0.498 264 I N 0.200 120.812 120.570 0.071 0.000 3.083 264 I HA 0.259 4.429 4.170 -0.000 0.000 0.336 264 I C -1.966 174.204 176.117 0.088 0.000 1.497 264 I CA -1.239 60.137 61.300 0.127 0.000 0.936 264 I CB 1.538 39.671 38.000 0.222 0.000 1.671 264 I HN -0.226 nan 8.210 nan 0.000 0.535 265 P HA -0.233 nan 4.420 nan 0.000 0.217 265 P C 1.285 178.611 177.300 0.043 0.000 1.151 265 P CA 1.363 64.487 63.100 0.041 0.000 0.849 265 P CB 0.066 31.784 31.700 0.030 0.000 0.787 266 E N -0.036 120.198 120.200 0.057 0.000 2.416 266 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 266 E C 0.429 177.061 176.600 0.054 0.000 1.091 266 E CA -0.247 56.185 56.400 0.053 0.000 0.889 266 E CB -1.025 28.711 29.700 0.060 0.000 1.015 266 E HN 0.143 nan 8.360 nan 0.000 0.479 267 L N 0.827 122.078 121.223 0.047 0.000 2.516 267 L HA -0.020 4.320 4.340 -0.000 0.000 0.288 267 L C 0.794 177.650 176.870 -0.023 0.000 1.246 267 L CA 0.590 55.431 54.840 0.001 0.000 0.844 267 L CB 0.376 42.431 42.059 -0.006 0.000 1.106 267 L HN 0.260 nan 8.230 nan 0.000 0.509 268 L N 0.973 122.157 121.223 -0.064 0.000 2.860 268 L HA 0.258 4.598 4.340 -0.000 0.000 0.251 268 L C 0.062 176.893 176.870 -0.065 0.000 1.041 268 L CA 0.055 54.864 54.840 -0.050 0.000 0.985 268 L CB 0.619 42.655 42.059 -0.039 0.000 1.656 268 L HN 0.566 nan 8.230 nan 0.000 0.526 269 S N 1.206 116.841 115.700 -0.108 0.000 2.707 269 S HA 0.538 5.008 4.470 -0.000 0.000 0.312 269 S C -1.147 173.374 174.600 -0.131 0.000 1.116 269 S CA -0.257 57.879 58.200 -0.105 0.000 1.078 269 S CB 1.844 64.978 63.200 -0.110 0.000 0.997 269 S HN 0.025 nan 8.310 nan 0.000 0.477 270 L N 4.611 125.775 121.223 -0.098 0.000 2.333 270 L HA 0.597 4.937 4.340 -0.000 0.000 0.280 270 L C -0.460 176.355 176.870 -0.092 0.000 1.004 270 L CA -0.305 54.479 54.840 -0.093 0.000 0.820 270 L CB 1.283 43.305 42.059 -0.060 0.000 1.247 270 L HN 0.665 nan 8.230 nan 0.000 0.416 271 N N 4.629 123.266 118.700 -0.104 0.000 2.442 271 N HA 0.445 5.185 4.740 -0.000 0.000 0.274 271 N C -0.460 175.003 175.510 -0.079 0.000 1.002 271 N CA -0.467 52.514 53.050 -0.114 0.000 0.910 271 N CB 0.895 39.284 38.487 -0.164 0.000 1.244 271 N HN 0.746 nan 8.380 nan 0.000 0.492 272 L N 2.409 123.599 121.223 -0.055 0.000 3.122 272 L HA 0.246 4.586 4.340 -0.000 0.000 0.274 272 L C 0.413 177.270 176.870 -0.021 0.000 1.222 272 L CA -0.352 54.469 54.840 -0.032 0.000 1.028 272 L CB 0.147 42.195 42.059 -0.017 0.000 1.386 272 L HN 0.515 nan 8.230 nan 0.000 0.578 273 S N 0.235 115.913 115.700 -0.037 0.000 2.558 273 S HA 0.070 4.540 4.470 -0.000 0.000 0.288 273 S C 0.534 175.127 174.600 -0.013 0.000 1.318 273 S CA -0.380 57.809 58.200 -0.019 0.000 1.056 273 S CB 0.300 63.472 63.200 -0.047 0.000 0.853 273 S HN 0.492 nan 8.310 nan 0.000 0.505 274 N N 2.026 120.731 118.700 0.007 0.000 2.621 274 N HA -0.137 4.603 4.740 -0.000 0.000 0.269 274 N C -0.952 174.565 175.510 0.011 0.000 1.154 274 N CA 0.493 53.550 53.050 0.011 0.000 0.696 274 N CB -1.672 36.816 38.487 0.000 0.000 0.878 274 N HN 0.804 nan 8.380 nan 0.000 0.550 275 N N 0.286 118.999 118.700 0.023 0.000 2.361 275 N HA 0.063 4.803 4.740 -0.000 0.000 0.253 275 N C -0.149 175.387 175.510 0.044 0.000 1.413 275 N CA -0.346 52.719 53.050 0.024 0.000 0.821 275 N CB 0.552 39.046 38.487 0.012 0.000 1.380 275 N HN 0.299 nan 8.380 nan 0.000 0.493 276 R N 0.361 120.896 120.500 0.057 0.000 3.826 276 R HA -0.184 4.156 4.340 -0.000 0.000 0.295 276 R C -0.137 176.242 176.300 0.132 0.000 1.200 276 R CA 0.632 56.788 56.100 0.092 0.000 0.818 276 R CB -2.013 28.343 30.300 0.093 0.000 1.216 276 R HN 0.341 nan 8.270 nan 0.000 0.513 277 L N 1.346 122.617 121.223 0.080 0.000 2.540 277 L HA -0.093 4.247 4.340 -0.000 0.000 0.276 277 L C 1.571 178.508 176.870 0.112 0.000 1.212 277 L CA 0.624 55.489 54.840 0.042 0.000 0.893 277 L CB 0.018 42.084 42.059 0.011 0.000 1.138 277 L HN 0.239 nan 8.230 nan 0.000 0.491 278 Y N 1.679 121.995 120.300 0.027 0.000 2.476 278 Y HA 0.356 4.906 4.550 -0.000 0.000 0.274 278 Y C 0.536 176.455 175.900 0.032 0.000 1.120 278 Y CA -0.804 57.314 58.100 0.029 0.000 1.214 278 Y CB 0.302 38.776 38.460 0.024 0.000 1.285 278 Y HN 0.445 nan 8.280 nan 0.000 0.520 279 R N 1.273 121.460 120.500 -0.521 0.000 2.599 279 R HA 0.550 4.890 4.340 -0.000 0.000 0.295 279 R C -0.648 175.526 176.300 -0.210 0.000 0.963 279 R CA -0.561 55.334 56.100 -0.343 0.000 0.883 279 R CB 1.516 31.459 30.300 -0.594 0.000 1.171 279 R HN 0.454 nan 8.270 nan 0.000 0.450 280 L N 2.664 123.837 121.223 -0.084 0.000 2.731 280 L HA 0.138 4.478 4.340 -0.000 0.000 0.240 280 L C 0.992 177.841 176.870 -0.036 0.000 1.120 280 L CA 0.062 54.875 54.840 -0.045 0.000 0.913 280 L CB 0.303 42.367 42.059 0.007 0.000 1.213 280 L HN 0.739 nan 8.230 nan 0.000 0.515 281 D N 0.896 121.271 120.400 -0.042 0.000 2.354 281 D HA -0.209 4.431 4.640 -0.000 0.000 0.216 281 D C 1.221 177.501 176.300 -0.033 0.000 0.970 281 D CA 1.181 55.166 54.000 -0.026 0.000 0.905 281 D CB 0.263 41.052 40.800 -0.018 0.000 0.903 281 D HN 0.245 nan 8.370 nan 0.000 0.508 282 D N -0.698 119.669 120.400 -0.057 0.000 2.289 282 D HA -0.011 4.629 4.640 -0.000 0.000 0.207 282 D C 1.313 177.594 176.300 -0.032 0.000 0.966 282 D CA 0.719 54.688 54.000 -0.052 0.000 0.868 282 D CB -0.162 40.586 40.800 -0.086 0.000 0.943 282 D HN 0.528 nan 8.370 nan 0.000 0.514 283 M N -1.266 118.320 119.600 -0.023 0.000 2.692 283 M HA 0.321 4.801 4.480 -0.000 0.000 0.372 283 M C 0.685 176.988 176.300 0.005 0.000 1.192 283 M CA -0.306 54.990 55.300 -0.007 0.000 0.928 283 M CB 0.920 33.518 32.600 -0.003 0.000 1.366 283 M HN -0.202 nan 8.290 nan 0.000 0.517 284 S N -0.108 115.593 115.700 0.001 0.000 2.507 284 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 284 S C 1.562 176.166 174.600 0.007 0.000 0.988 284 S CA 1.114 59.318 58.200 0.005 0.000 0.944 284 S CB -0.671 62.529 63.200 -0.000 0.000 0.762 284 S HN 0.719 nan 8.310 nan 0.000 0.526 285 S N 0.364 116.067 115.700 0.006 0.000 2.540 285 S HA 0.334 4.804 4.470 -0.000 0.000 0.218 285 S C 1.325 175.932 174.600 0.012 0.000 0.977 285 S CA -0.303 57.902 58.200 0.007 0.000 0.918 285 S CB -0.581 62.621 63.200 0.004 0.000 0.806 285 S HN 0.511 nan 8.310 nan 0.000 0.496 286 I N 2.091 122.671 120.570 0.016 0.000 2.614 286 I HA -0.099 4.071 4.170 -0.000 0.000 0.258 286 I C 1.426 177.559 176.117 0.026 0.000 1.189 286 I CA 0.870 62.182 61.300 0.020 0.000 1.462 286 I CB 0.022 38.037 38.000 0.024 0.000 1.092 286 I HN 0.171 nan 8.210 nan 0.000 0.442 287 V N 0.777 120.709 119.914 0.029 0.000 3.078 287 V HA -0.172 3.948 4.120 -0.000 0.000 0.265 287 V C 2.108 178.215 176.094 0.021 0.000 1.122 287 V CA 1.087 63.405 62.300 0.031 0.000 1.141 287 V CB -0.799 31.039 31.823 0.025 0.000 0.735 287 V HN 0.486 nan 8.190 nan 0.000 0.498 288 Q N -0.238 119.573 119.800 0.017 0.000 2.387 288 Q HA 0.083 4.423 4.340 -0.000 0.000 0.212 288 Q C 2.258 178.267 176.000 0.015 0.000 0.925 288 Q CA 0.623 56.434 55.803 0.013 0.000 0.901 288 Q CB -0.174 28.570 28.738 0.010 0.000 1.020 288 Q HN 0.487 nan 8.270 nan 0.000 0.545 289 K N 1.133 121.542 120.400 0.015 0.000 2.097 289 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 289 K C 0.825 177.436 176.600 0.020 0.000 1.050 289 K CA 1.076 57.373 56.287 0.017 0.000 0.938 289 K CB 0.040 32.549 32.500 0.016 0.000 0.718 289 K HN 0.055 nan 8.250 nan 0.000 0.442 290 A N 2.081 124.913 122.820 0.020 0.000 3.204 290 A HA 0.388 4.708 4.320 -0.000 0.000 0.327 290 A C -2.294 175.303 177.584 0.022 0.000 0.998 290 A CA -1.203 50.846 52.037 0.021 0.000 0.891 290 A CB 0.533 19.544 19.000 0.018 0.000 1.061 290 A HN -0.114 nan 8.150 nan 0.000 0.478 291 P HA -0.081 nan 4.420 nan 0.000 0.316 291 P C 0.032 177.346 177.300 0.023 0.000 1.508 291 P CA 1.346 64.459 63.100 0.022 0.000 0.741 291 P CB -0.117 31.593 31.700 0.018 0.000 1.593 292 N N -1.964 116.750 118.700 0.024 0.000 3.085 292 N HA 0.140 4.880 4.740 -0.000 0.000 0.270 292 N C -0.577 174.947 175.510 0.022 0.000 1.319 292 N CA -0.555 52.508 53.050 0.022 0.000 1.379 292 N CB -0.787 37.710 38.487 0.017 0.000 0.903 292 N HN -0.124 nan 8.380 nan 0.000 1.080 293 L N 1.832 123.062 121.223 0.012 0.000 3.543 293 L HA -0.230 4.110 4.340 -0.000 0.000 0.591 293 L C 0.949 177.821 176.870 0.004 0.000 1.028 293 L CA 0.600 55.441 54.840 0.002 0.000 1.086 293 L CB -0.199 41.865 42.059 0.008 0.000 1.124 293 L HN 0.469 nan 8.230 nan 0.000 0.705 294 K N 3.875 124.272 120.400 -0.005 0.000 2.228 294 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 294 K C 0.447 177.035 176.600 -0.020 0.000 1.051 294 K CA 1.047 57.331 56.287 -0.006 0.000 0.960 294 K CB 0.116 32.614 32.500 -0.004 0.000 0.743 294 K HN 0.726 nan 8.250 nan 0.000 0.458 295 I N 2.021 122.578 120.570 -0.023 0.000 2.447 295 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 295 I C -1.188 174.913 176.117 -0.027 0.000 1.023 295 I CA -1.128 60.163 61.300 -0.015 0.000 1.083 295 I CB 1.750 39.754 38.000 0.006 0.000 1.245 295 I HN -0.147 nan 8.210 nan 0.000 0.434 296 L N 6.277 127.483 121.223 -0.028 0.000 2.362 296 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 296 L C -0.721 176.165 176.870 0.027 0.000 0.998 296 L CA -0.091 54.731 54.840 -0.030 0.000 0.820 296 L CB 1.802 43.826 42.059 -0.059 0.000 1.270 296 L HN 0.630 nan 8.230 nan 0.000 0.415 297 N N 4.897 123.595 118.700 -0.003 0.000 2.626 297 N HA 0.350 5.090 4.740 -0.000 0.000 0.242 297 N C -0.680 174.844 175.510 0.023 0.000 1.005 297 N CA -0.363 52.698 53.050 0.020 0.000 0.905 297 N CB 0.619 38.986 38.487 -0.200 0.000 1.128 297 N HN 0.697 nan 8.380 nan 0.000 0.512 298 L N 2.636 123.906 121.223 0.077 0.000 3.034 298 L HA 0.221 4.561 4.340 -0.000 0.000 0.245 298 L C 0.484 177.407 176.870 0.089 0.000 1.295 298 L CA -0.374 54.504 54.840 0.063 0.000 1.068 298 L CB -0.122 41.974 42.059 0.062 0.000 1.426 298 L HN 0.455 nan 8.230 nan 0.000 0.531 299 S N -1.082 114.683 115.700 0.109 0.000 2.592 299 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 299 S C 1.344 175.990 174.600 0.077 0.000 1.326 299 S CA 0.131 58.407 58.200 0.127 0.000 1.024 299 S CB 1.468 64.790 63.200 0.204 0.000 0.921 299 S HN 0.524 nan 8.310 nan 0.000 0.527 300 G N 1.395 110.241 108.800 0.077 0.000 2.166 300 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 300 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 300 G C -0.023 174.908 174.900 0.052 0.000 0.986 300 G CA 0.171 45.305 45.100 0.055 0.000 0.683 300 G HN 0.782 nan 8.290 nan 0.000 0.527 301 N N 0.546 119.282 118.700 0.061 0.000 2.489 301 N HA 0.282 5.022 4.740 -0.000 0.000 0.284 301 N C 0.411 175.968 175.510 0.078 0.000 1.158 301 N CA -0.480 52.609 53.050 0.066 0.000 0.965 301 N CB 0.612 39.137 38.487 0.062 0.000 1.195 301 N HN 0.262 nan 8.380 nan 0.000 0.506 302 E N 1.433 121.690 120.200 0.095 0.000 2.773 302 E HA 0.057 4.407 4.350 -0.000 0.000 0.302 302 E C -0.149 176.527 176.600 0.127 0.000 1.574 302 E CA 0.007 56.469 56.400 0.103 0.000 1.775 302 E CB -0.197 29.569 29.700 0.109 0.000 1.413 302 E HN 0.255 nan 8.360 nan 0.000 0.471 303 L N 2.208 123.497 121.223 0.110 0.000 2.462 303 L HA 0.041 4.381 4.340 -0.000 0.000 0.283 303 L C 1.519 178.452 176.870 0.106 0.000 1.166 303 L CA 0.123 55.032 54.840 0.115 0.000 0.964 303 L CB 0.340 42.463 42.059 0.107 0.000 1.294 303 L HN -0.005 nan 8.230 nan 0.000 0.449 304 K N 1.057 121.521 120.400 0.106 0.000 2.160 304 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 304 K C 0.815 177.466 176.600 0.085 0.000 1.047 304 K CA 0.550 56.887 56.287 0.082 0.000 0.930 304 K CB 0.274 32.817 32.500 0.071 0.000 0.720 304 K HN 0.560 nan 8.250 nan 0.000 0.450 305 S N -1.774 113.988 115.700 0.102 0.000 2.597 305 S HA 0.062 4.532 4.470 -0.000 0.000 0.274 305 S C 0.277 174.960 174.600 0.138 0.000 1.132 305 S CA -0.338 57.932 58.200 0.117 0.000 0.835 305 S CB 1.048 64.296 63.200 0.080 0.000 1.092 305 S HN 0.267 nan 8.310 nan 0.000 0.457 306 E N 2.140 122.453 120.200 0.188 0.000 2.233 306 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 306 E C 1.579 178.260 176.600 0.135 0.000 1.004 306 E CA 1.738 58.260 56.400 0.203 0.000 0.819 306 E CB -0.606 29.276 29.700 0.304 0.000 0.738 306 E HN 0.655 nan 8.360 nan 0.000 0.478 307 R N 1.175 121.735 120.500 0.099 0.000 2.241 307 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 307 R C 1.722 178.061 176.300 0.066 0.000 1.101 307 R CA 1.411 57.552 56.100 0.068 0.000 0.995 307 R CB -0.152 30.178 30.300 0.050 0.000 0.870 307 R HN 0.101 nan 8.270 nan 0.000 0.463 308 E N 0.821 121.072 120.200 0.084 0.000 2.347 308 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 308 E C 1.793 178.443 176.600 0.083 0.000 1.008 308 E CA 0.622 57.069 56.400 0.077 0.000 0.852 308 E CB 0.028 29.781 29.700 0.087 0.000 0.783 308 E HN 0.475 nan 8.360 nan 0.000 0.505 309 L N 1.027 122.312 121.223 0.103 0.000 2.007 309 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 309 L C 1.911 178.808 176.870 0.045 0.000 1.073 309 L CA 1.028 55.946 54.840 0.129 0.000 0.744 309 L CB -0.420 41.751 42.059 0.188 0.000 0.898 309 L HN -0.001 nan 8.230 nan 0.000 0.435 310 D N 0.361 120.758 120.400 -0.005 0.000 2.218 310 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 310 D C 1.832 178.105 176.300 -0.045 0.000 1.007 310 D CA 1.202 55.165 54.000 -0.062 0.000 0.879 310 D CB -0.355 40.424 40.800 -0.035 0.000 0.918 310 D HN 0.235 nan 8.370 nan 0.000 0.449 311 K N 0.544 120.943 120.400 -0.002 0.000 2.442 311 K HA -0.100 4.220 4.320 -0.000 0.000 0.200 311 K C 1.762 178.369 176.600 0.012 0.000 1.045 311 K CA 0.545 56.836 56.287 0.006 0.000 0.937 311 K CB -0.073 32.438 32.500 0.018 0.000 0.757 311 K HN 0.532 nan 8.250 nan 0.000 0.474 312 I N -3.374 117.209 120.570 0.022 0.000 3.578 312 I HA 0.194 4.364 4.170 -0.000 0.000 0.321 312 I C 0.955 177.067 176.117 -0.008 0.000 1.510 312 I CA -0.453 60.882 61.300 0.057 0.000 1.002 312 I CB 0.388 38.474 38.000 0.144 0.000 1.427 312 I HN -0.235 nan 8.210 nan 0.000 0.575 313 K N 2.079 122.380 120.400 -0.165 0.000 2.519 313 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 313 K C 1.664 178.087 176.600 -0.294 0.000 1.041 313 K CA 1.328 57.360 56.287 -0.426 0.000 0.954 313 K CB -0.027 32.297 32.500 -0.293 0.000 0.774 313 K HN 0.590 nan 8.250 nan 0.000 0.480 314 G N 1.945 110.678 108.800 -0.111 0.000 2.505 314 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 314 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 314 G C 0.509 175.417 174.900 0.014 0.000 1.237 314 G CA 0.240 45.315 45.100 -0.042 0.000 0.802 314 G HN 0.239 nan 8.290 nan 0.000 0.549 315 L N 0.352 121.634 121.223 0.097 0.000 2.715 315 L HA -0.068 4.272 4.340 -0.000 0.000 0.317 315 L C 0.341 177.323 176.870 0.186 0.000 1.263 315 L CA 0.414 55.352 54.840 0.164 0.000 0.860 315 L CB 0.120 42.336 42.059 0.260 0.000 1.103 315 L HN 0.142 nan 8.230 nan 0.000 0.522 316 K N 4.582 125.061 120.400 0.132 0.000 2.559 316 K HA 0.399 4.719 4.320 -0.000 0.000 0.236 316 K C -0.276 176.394 176.600 0.117 0.000 1.185 316 K CA -0.140 56.215 56.287 0.114 0.000 1.157 316 K CB -0.027 32.509 32.500 0.061 0.000 1.782 316 K HN 0.434 nan 8.250 nan 0.000 0.419 317 L N 0.539 121.878 121.223 0.193 0.000 2.436 317 L HA 0.126 4.466 4.340 -0.000 0.000 0.265 317 L C 1.463 178.345 176.870 0.019 0.000 1.168 317 L CA 0.127 54.996 54.840 0.048 0.000 0.815 317 L CB 0.781 42.730 42.059 -0.182 0.000 1.109 317 L HN 0.430 nan 8.230 nan 0.000 0.462 318 E N 0.225 120.406 120.200 -0.031 0.000 2.354 318 E HA 0.087 4.437 4.350 -0.000 0.000 0.203 318 E C -0.179 176.382 176.600 -0.064 0.000 0.841 318 E CA 0.057 56.439 56.400 -0.030 0.000 1.046 318 E CB 0.975 30.666 29.700 -0.015 0.000 1.040 318 E HN 0.557 nan 8.360 nan 0.000 0.504 319 E N 1.207 121.367 120.200 -0.067 0.000 2.241 319 E HA 0.380 4.730 4.350 -0.000 0.000 0.263 319 E C -1.833 174.729 176.600 -0.064 0.000 0.882 319 E CA -0.508 55.858 56.400 -0.057 0.000 0.769 319 E CB 1.446 31.166 29.700 0.034 0.000 1.185 319 E HN -0.070 nan 8.360 nan 0.000 0.415 320 L N 4.684 125.824 121.223 -0.139 0.000 2.381 320 L HA 0.643 4.983 4.340 -0.000 0.000 0.268 320 L C -2.039 174.786 176.870 -0.075 0.000 0.997 320 L CA -0.383 54.375 54.840 -0.137 0.000 0.818 320 L CB 1.355 43.181 42.059 -0.388 0.000 1.310 320 L HN 0.558 nan 8.230 nan 0.000 0.416 321 W N 5.932 127.158 121.300 -0.123 0.000 2.362 321 W HA 0.552 5.212 4.660 -0.000 0.000 0.316 321 W C 0.180 176.677 176.519 -0.038 0.000 1.024 321 W CA -0.262 57.044 57.345 -0.066 0.000 1.270 321 W CB 1.529 30.961 29.460 -0.046 0.000 1.273 321 W HN 0.398 nan 8.180 nan 0.000 0.424 322 L N 1.766 123.055 121.223 0.111 0.000 2.577 322 L HA 0.044 4.384 4.340 -0.000 0.000 0.225 322 L C 0.398 177.350 176.870 0.136 0.000 1.053 322 L CA -0.209 54.710 54.840 0.132 0.000 0.866 322 L CB -0.205 41.945 42.059 0.152 0.000 1.132 322 L HN 0.302 nan 8.230 nan 0.000 0.486 323 D N 1.138 121.607 120.400 0.115 0.000 2.772 323 D HA 0.165 4.805 4.640 -0.000 0.000 0.227 323 D C 0.971 177.329 176.300 0.097 0.000 1.114 323 D CA 1.249 55.298 54.000 0.081 0.000 0.832 323 D CB 0.477 41.314 40.800 0.063 0.000 1.154 323 D HN 0.366 nan 8.370 nan 0.000 0.514 324 G N 2.622 111.457 108.800 0.057 0.000 3.180 324 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.197 324 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.197 324 G C 0.039 174.968 174.900 0.049 0.000 1.149 324 G CA -0.304 44.831 45.100 0.057 0.000 0.847 324 G HN 0.674 nan 8.290 nan 0.000 0.469 325 N N 1.297 120.034 118.700 0.060 0.000 2.467 325 N HA 0.435 5.175 4.740 -0.000 0.000 0.262 325 N C 1.280 176.817 175.510 0.046 0.000 1.234 325 N CA 0.523 53.611 53.050 0.062 0.000 0.952 325 N CB 1.486 40.023 38.487 0.083 0.000 1.158 325 N HN 0.248 nan 8.380 nan 0.000 0.463 326 S N 0.707 116.437 115.700 0.049 0.000 2.368 326 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 326 S C 1.137 175.769 174.600 0.053 0.000 1.030 326 S CA 0.593 58.816 58.200 0.039 0.000 0.999 326 S CB -0.635 62.589 63.200 0.039 0.000 0.844 326 S HN 0.527 nan 8.310 nan 0.000 0.459 327 L N 1.542 122.818 121.223 0.089 0.000 4.583 327 L HA 0.205 4.545 4.340 -0.000 0.000 0.279 327 L C 0.259 177.223 176.870 0.156 0.000 1.558 327 L CA 0.610 55.543 54.840 0.155 0.000 1.052 327 L CB -0.776 41.395 42.059 0.186 0.000 1.432 327 L HN 0.167 nan 8.230 nan 0.000 0.418 328 S N -0.909 114.861 115.700 0.116 0.000 3.352 328 S HA 0.008 4.478 4.470 -0.000 0.000 0.242 328 S C 0.896 175.565 174.600 0.116 0.000 1.075 328 S CA 0.196 58.382 58.200 -0.025 0.000 1.026 328 S CB -0.086 62.948 63.200 -0.278 0.000 1.009 328 S HN 0.612 nan 8.310 nan 0.000 0.429 329 D N 2.724 123.148 120.400 0.040 0.000 2.393 329 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 329 D C 1.700 178.016 176.300 0.027 0.000 0.974 329 D CA 1.520 55.532 54.000 0.021 0.000 0.931 329 D CB -0.521 40.280 40.800 0.002 0.000 0.889 329 D HN 0.566 nan 8.370 nan 0.000 0.512 330 T N -1.661 112.925 114.554 0.054 0.000 3.118 330 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 330 T C 0.055 174.515 174.700 -0.400 0.000 1.139 330 T CA -0.043 61.950 62.100 -0.178 0.000 1.085 330 T CB -0.313 68.378 68.868 -0.296 0.000 0.934 330 T HN -0.080 nan 8.240 nan 0.000 0.518 331 F N 0.935 120.852 119.950 -0.056 0.000 2.482 331 F HA 0.626 5.153 4.527 0.000 0.000 0.331 331 F C 1.272 177.051 175.800 -0.036 0.000 1.115 331 F CA -1.650 56.331 58.000 -0.032 0.000 0.955 331 F CB 1.368 40.355 39.000 -0.022 0.000 1.136 331 F HN -0.315 nan 8.300 nan 0.000 0.452 332 R N 0.946 121.523 120.500 0.129 0.000 2.081 332 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 332 R C -0.133 176.214 176.300 0.080 0.000 1.131 332 R CA 1.343 57.487 56.100 0.073 0.000 0.960 332 R CB -0.621 29.710 30.300 0.052 0.000 0.856 332 R HN 0.847 nan 8.270 nan 0.000 0.436 333 D N -3.034 117.436 120.400 0.117 0.000 2.615 333 D HA -0.006 4.634 4.640 -0.000 0.000 0.267 333 D C 0.147 176.504 176.300 0.096 0.000 1.236 333 D CA -0.651 53.397 54.000 0.080 0.000 0.839 333 D CB 0.568 41.405 40.800 0.061 0.000 1.380 333 D HN -0.313 nan 8.370 nan 0.000 0.433 334 Q N -0.044 119.793 119.800 0.062 0.000 2.439 334 Q HA -0.005 4.335 4.340 -0.000 0.000 0.211 334 Q C 1.051 177.096 176.000 0.076 0.000 0.978 334 Q CA 1.613 57.465 55.803 0.081 0.000 0.897 334 Q CB -0.150 28.610 28.738 0.037 0.000 0.956 334 Q HN 0.447 nan 8.270 nan 0.000 0.483 335 S N -1.806 113.933 115.700 0.065 0.000 2.404 335 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 335 S C 1.708 176.346 174.600 0.064 0.000 1.040 335 S CA 1.005 59.231 58.200 0.043 0.000 0.957 335 S CB -0.084 63.140 63.200 0.040 0.000 0.826 335 S HN 0.391 nan 8.310 nan 0.000 0.491 336 T N 1.366 115.996 114.554 0.126 0.000 2.962 336 T HA -0.037 4.313 4.350 -0.000 0.000 0.270 336 T C 1.416 176.271 174.700 0.259 0.000 1.088 336 T CA 0.835 63.060 62.100 0.208 0.000 1.127 336 T CB -0.287 68.744 68.868 0.273 0.000 0.883 336 T HN 0.472 nan 8.240 nan 0.000 0.493 337 Y N 2.594 122.825 120.300 -0.115 0.000 2.243 337 Y HA 0.043 4.593 4.550 -0.000 0.000 0.293 337 Y C 1.861 177.549 175.900 -0.354 0.000 1.124 337 Y CA 0.192 57.948 58.100 -0.575 0.000 1.159 337 Y CB -0.699 37.435 38.460 -0.543 0.000 1.008 337 Y HN 0.287 nan 8.280 nan 0.000 0.527 338 I N -1.462 118.922 120.570 -0.310 0.000 2.076 338 I HA -0.276 3.894 4.170 -0.000 0.000 0.237 338 I C 2.424 178.429 176.117 -0.186 0.000 1.059 338 I CA 1.566 62.656 61.300 -0.350 0.000 1.317 338 I CB -1.426 36.450 38.000 -0.207 0.000 1.037 338 I HN -0.014 nan 8.210 nan 0.000 0.398 339 S N 1.269 116.928 115.700 -0.067 0.000 2.412 339 S HA -0.366 4.104 4.470 -0.000 0.000 0.246 339 S C 2.304 176.917 174.600 0.021 0.000 1.073 339 S CA 2.422 60.620 58.200 -0.002 0.000 1.186 339 S CB -0.881 62.349 63.200 0.049 0.000 1.084 339 S HN 0.688 nan 8.310 nan 0.000 0.434 340 A N 0.378 123.247 122.820 0.080 0.000 1.948 340 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 340 A C 2.021 179.650 177.584 0.075 0.000 1.177 340 A CA 1.855 53.980 52.037 0.148 0.000 0.636 340 A CB -0.614 18.625 19.000 0.398 0.000 0.815 340 A HN 0.459 nan 8.150 nan 0.000 0.449 341 I N -1.409 119.141 120.570 -0.033 0.000 2.716 341 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 341 I C 2.274 178.442 176.117 0.086 0.000 1.172 341 I CA 0.928 62.234 61.300 0.011 0.000 1.478 341 I CB -0.311 37.574 38.000 -0.192 0.000 1.104 341 I HN 0.233 nan 8.210 nan 0.000 0.439 342 R N 0.973 121.475 120.500 0.002 0.000 2.092 342 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 342 R C 2.004 178.321 176.300 0.029 0.000 1.119 342 R CA 1.372 57.483 56.100 0.020 0.000 0.970 342 R CB -0.176 30.113 30.300 -0.018 0.000 0.864 342 R HN 0.385 nan 8.270 nan 0.000 0.440 343 E N -0.310 119.899 120.200 0.016 0.000 2.013 343 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 343 E C 2.042 178.598 176.600 -0.073 0.000 1.018 343 E CA 1.550 57.943 56.400 -0.012 0.000 0.834 343 E CB -0.147 29.555 29.700 0.004 0.000 0.770 343 E HN 0.086 nan 8.360 nan 0.000 0.459 344 R N 0.054 120.482 120.500 -0.120 0.000 2.113 344 R HA -0.111 4.229 4.340 -0.000 0.000 0.244 344 R C 0.409 176.324 176.300 -0.642 0.000 1.142 344 R CA 1.269 57.124 56.100 -0.408 0.000 0.953 344 R CB -0.553 29.449 30.300 -0.498 0.000 0.860 344 R HN 0.090 nan 8.270 nan 0.000 0.438 345 F N -0.928 119.005 119.950 -0.028 0.000 2.445 345 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 345 F C -1.820 173.956 175.800 -0.041 0.000 1.125 345 F CA -2.662 55.319 58.000 -0.032 0.000 0.983 345 F CB 2.297 41.274 39.000 -0.038 0.000 1.198 345 F HN -0.115 nan 8.300 nan 0.000 0.436 346 P HA 0.004 nan 4.420 nan 0.000 0.259 346 P C 0.651 177.972 177.300 0.035 0.000 1.233 346 P CA 0.320 63.446 63.100 0.042 0.000 0.827 346 P CB 0.319 32.025 31.700 0.010 0.000 1.154 347 K N -0.023 120.409 120.400 0.053 0.000 2.577 347 K HA 0.175 4.495 4.320 -0.000 0.000 0.210 347 K C 0.007 176.618 176.600 0.019 0.000 1.048 347 K CA -0.620 55.684 56.287 0.028 0.000 1.188 347 K CB -0.537 31.982 32.500 0.032 0.000 0.910 347 K HN 0.097 nan 8.250 nan 0.000 0.483 348 L N 1.814 123.049 121.223 0.020 0.000 2.477 348 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 348 L C 0.903 177.742 176.870 -0.053 0.000 1.157 348 L CA 0.100 54.926 54.840 -0.024 0.000 0.889 348 L CB 0.310 42.349 42.059 -0.033 0.000 1.158 348 L HN 0.231 nan 8.230 nan 0.000 0.473 349 L N 3.775 124.961 121.223 -0.063 0.000 2.435 349 L HA 0.296 4.636 4.340 -0.000 0.000 0.195 349 L C 0.688 177.506 176.870 -0.087 0.000 1.072 349 L CA -0.033 54.768 54.840 -0.065 0.000 0.833 349 L CB 0.159 42.191 42.059 -0.046 0.000 1.081 349 L HN 0.502 nan 8.230 nan 0.000 0.485 350 R N 0.736 121.176 120.500 -0.100 0.000 2.387 350 R HA 0.511 4.851 4.340 -0.000 0.000 0.314 350 R C -1.420 174.747 176.300 -0.222 0.000 0.958 350 R CA -0.656 55.365 56.100 -0.132 0.000 0.846 350 R CB 2.395 32.643 30.300 -0.087 0.000 1.147 350 R HN -0.090 nan 8.270 nan 0.000 0.447 351 L N 3.091 124.144 121.223 -0.283 0.000 2.362 351 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 351 L C -0.315 176.217 176.870 -0.564 0.000 0.998 351 L CA 0.129 54.733 54.840 -0.395 0.000 0.820 351 L CB 1.463 43.307 42.059 -0.359 0.000 1.270 351 L HN 0.674 nan 8.230 nan 0.000 0.415 352 D N 3.909 123.805 120.400 -0.840 0.000 3.059 352 D HA -0.239 4.401 4.640 -0.000 0.000 0.222 352 D C 0.989 176.175 176.300 -1.856 0.000 1.185 352 D CA 1.534 54.836 54.000 -1.163 0.000 0.904 352 D CB -1.109 39.395 40.800 -0.493 0.000 1.122 352 D HN 1.263 nan 8.370 nan 0.000 0.410 353 G N -1.104 106.735 108.800 -1.601 0.000 2.307 353 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.210 353 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.210 353 G C 0.108 174.924 174.900 -0.139 0.000 1.005 353 G CA 0.102 44.767 45.100 -0.724 0.000 0.634 353 G HN 0.573 nan 8.290 nan 0.000 0.496 354 H N 1.905 120.766 119.070 -0.349 0.000 2.511 354 H HA 0.429 4.985 4.556 0.000 0.000 0.346 354 H C 0.049 175.276 175.328 -0.168 0.000 1.128 354 H CA -0.096 55.836 56.048 -0.194 0.000 1.342 354 H CB 1.021 30.685 29.762 -0.165 0.000 1.470 354 H HN 0.530 nan 8.280 nan 0.000 0.546 355 E N 2.218 122.388 120.200 -0.050 0.000 2.373 355 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 355 E C -0.684 175.887 176.600 -0.048 0.000 1.032 355 E CA -0.341 56.023 56.400 -0.060 0.000 0.889 355 E CB 0.762 30.422 29.700 -0.067 0.000 0.984 355 E HN 0.311 nan 8.360 nan 0.000 0.425 356 L N 3.531 124.714 121.223 -0.067 0.000 2.322 356 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 356 L C -2.042 174.788 176.870 -0.066 0.000 1.036 356 L CA -2.517 52.281 54.840 -0.070 0.000 0.807 356 L CB 1.359 43.361 42.059 -0.095 0.000 1.226 356 L HN 0.415 nan 8.230 nan 0.000 0.433 357 P HA 0.035 nan 4.420 nan 0.000 0.262 357 P C -2.351 174.908 177.300 -0.068 0.000 1.182 357 P CA -0.535 62.525 63.100 -0.066 0.000 0.761 357 P CB -0.132 31.538 31.700 -0.050 0.000 0.795 358 P HA 0.148 nan 4.420 nan 0.000 0.274 358 P C -2.143 175.125 177.300 -0.055 0.000 1.256 358 P CA -1.691 61.369 63.100 -0.067 0.000 0.795 358 P CB -0.055 31.598 31.700 -0.078 0.000 1.038 359 P HA 0.081 nan 4.420 nan 0.000 0.240 359 P C 0.005 177.287 177.300 -0.030 0.000 1.186 359 P CA 1.149 64.231 63.100 -0.031 0.000 0.755 359 P CB -0.137 31.549 31.700 -0.023 0.000 0.870 360 I N -2.035 118.508 120.570 -0.044 0.000 2.785 360 I HA 0.439 4.609 4.170 -0.000 0.000 0.302 360 I C 0.852 176.924 176.117 -0.075 0.000 1.069 360 I CA -0.768 60.504 61.300 -0.048 0.000 1.045 360 I CB 1.973 39.941 38.000 -0.054 0.000 1.236 360 I HN -0.253 nan 8.210 nan 0.000 0.429 361 A N 4.230 127.014 122.820 -0.060 0.000 2.579 361 A HA 0.445 4.765 4.320 -0.000 0.000 0.220 361 A C 0.102 177.576 177.584 -0.183 0.000 2.352 361 A CA 0.374 52.365 52.037 -0.077 0.000 1.183 361 A CB -0.175 18.839 19.000 0.023 0.000 1.311 361 A HN 0.492 nan 8.150 nan 0.000 0.534 362 F N 0.480 120.428 119.950 -0.002 0.000 2.531 362 F HA 0.402 4.929 4.527 -0.000 0.000 0.333 362 F C -0.221 175.578 175.800 -0.002 0.000 1.292 362 F CA -0.344 57.655 58.000 -0.002 0.000 1.184 362 F CB 0.799 39.798 39.000 -0.002 0.000 1.426 362 F HN 0.500 nan 8.300 nan 0.000 0.559 363 D N -0.403 120.073 120.400 0.127 0.000 4.052 363 D HA 0.115 4.755 4.640 -0.000 0.000 0.347 363 D C -0.921 175.403 176.300 0.039 0.000 1.574 363 D CA -0.111 53.946 54.000 0.095 0.000 0.972 363 D CB 1.444 42.287 40.800 0.071 0.000 1.472 363 D HN -0.237 nan 8.370 nan 0.000 0.623 364 V N 2.867 122.796 119.914 0.025 0.000 2.416 364 V HA 0.099 4.219 4.120 -0.000 0.000 0.267 364 V C 1.065 177.154 176.094 -0.009 0.000 1.007 364 V CA 0.967 63.272 62.300 0.009 0.000 1.102 364 V CB -0.282 31.547 31.823 0.010 0.000 1.035 364 V HN 0.399 nan 8.190 nan 0.000 0.473 365 E N 5.178 125.365 120.200 -0.021 0.000 3.788 365 E HA 0.388 4.738 4.350 -0.000 0.000 0.252 365 E C 1.077 177.659 176.600 -0.029 0.000 1.028 365 E CA 0.238 56.616 56.400 -0.036 0.000 0.965 365 E CB -0.414 29.245 29.700 -0.069 0.000 2.914 365 E HN 0.971 nan 8.360 nan 0.000 0.544 366 A N 1.986 124.784 122.820 -0.036 0.000 2.665 366 A HA -0.142 4.178 4.320 -0.000 0.000 0.301 366 A C -1.937 175.634 177.584 -0.022 0.000 1.509 366 A CA 0.841 52.862 52.037 -0.027 0.000 0.789 366 A CB -2.591 16.399 19.000 -0.017 0.000 1.024 366 A HN 0.417 nan 8.150 nan 0.000 0.460 367 P HA 0.091 nan 4.420 nan 0.000 0.279 367 P C 0.836 178.126 177.300 -0.016 0.000 1.278 367 P CA 0.344 63.431 63.100 -0.021 0.000 0.846 367 P CB 0.007 31.692 31.700 -0.026 0.000 1.218 368 T N 0.317 114.864 114.554 -0.013 0.000 2.718 368 T HA 0.176 4.526 4.350 -0.000 0.000 0.265 368 T C 0.283 174.977 174.700 -0.011 0.000 1.014 368 T CA 1.026 63.120 62.100 -0.009 0.000 1.172 368 T CB -0.922 67.942 68.868 -0.007 0.000 1.007 368 T HN 0.523 nan 8.240 nan 0.000 0.500 369 T N 3.868 118.417 114.554 -0.009 0.000 3.087 369 T HA 0.433 4.783 4.350 -0.000 0.000 0.351 369 T C -1.863 172.833 174.700 -0.006 0.000 1.520 369 T CA -0.877 61.217 62.100 -0.009 0.000 1.111 369 T CB 0.988 69.849 68.868 -0.012 0.000 1.353 369 T HN 0.471 nan 8.240 nan 0.000 0.481 370 L N 6.010 127.230 121.223 -0.005 0.000 2.319 370 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 370 L C -2.180 174.687 176.870 -0.004 0.000 1.005 370 L CA -1.455 53.383 54.840 -0.004 0.000 0.828 370 L CB 1.162 43.220 42.059 -0.002 0.000 1.227 370 L HN 0.625 nan 8.230 nan 0.000 0.415 371 P HA 0.392 nan 4.420 nan 0.000 0.274 371 P C -2.421 174.878 177.300 -0.002 0.000 1.260 371 P CA -0.663 62.435 63.100 -0.002 0.000 0.793 371 P CB -0.139 31.560 31.700 -0.002 0.000 1.048 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 372 P CB 0.000 31.700 31.700 -0.001 0.000 0.726