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 2i1a_1_B DATA FIRST_RESID 199 DATA SEQUENCE TQVPMLYINI EINNYPVKAF VDTGAQTTIM STRLAKKTGL SRMIDKXXXX DATA SEQUENCE XXXXXXXXKI IGRIHQAQVK IETQYIPCSF TVLDTDIDVL IGLDMLKRHL DATA SEQUENCE ACVDLKENVL RIAEVETSFL SEAEIPK 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 199 T HA 0.000 nan 4.350 nan 0.000 0.228 199 T C 0.000 174.704 174.700 0.007 0.000 1.109 199 T CA 0.000 62.103 62.100 0.006 0.000 1.349 199 T CB 0.000 68.871 68.868 0.005 0.000 0.612 200 Q N 0.730 120.536 119.800 0.009 0.000 2.221 200 Q HA 0.763 5.104 4.340 0.000 0.000 0.242 200 Q C -0.301 175.708 176.000 0.014 0.000 0.940 200 Q CA -0.657 55.154 55.803 0.013 0.000 0.896 200 Q CB 2.237 30.984 28.738 0.014 0.000 1.226 200 Q HN 0.555 nan 8.270 nan 0.000 0.463 201 V N 2.854 122.780 119.914 0.020 0.000 2.686 201 V HA 0.339 4.459 4.120 0.000 0.000 0.306 201 V C -2.214 173.902 176.094 0.036 0.000 1.065 201 V CA -1.540 60.772 62.300 0.019 0.000 0.894 201 V CB 1.952 33.781 31.823 0.009 0.000 1.004 201 V HN 0.733 nan 8.190 nan 0.000 0.424 202 P HA 0.254 nan 4.420 nan 0.000 0.271 202 P C -0.381 176.977 177.300 0.097 0.000 1.220 202 P CA -0.359 62.785 63.100 0.073 0.000 0.768 202 P CB 0.691 32.428 31.700 0.062 0.000 0.848 203 M N 2.288 122.005 119.600 0.195 0.000 2.113 203 M HA 0.164 4.644 4.480 0.000 0.000 0.288 203 M C 0.712 177.131 176.300 0.199 0.000 1.225 203 M CA -0.337 55.111 55.300 0.247 0.000 1.148 203 M CB -0.612 32.290 32.600 0.504 0.000 1.388 203 M HN 0.271 nan 8.290 nan 0.000 0.469 204 L N 1.409 122.608 121.223 -0.040 0.000 2.278 204 L HA 0.277 4.617 4.340 0.000 0.000 0.287 204 L C -1.181 175.671 176.870 -0.029 0.000 1.072 204 L CA -0.156 54.549 54.840 -0.226 0.000 0.819 204 L CB -0.128 41.564 42.059 -0.612 0.000 1.176 204 L HN 0.453 nan 8.230 nan 0.000 0.435 205 Y N 3.804 124.264 120.300 0.267 0.000 2.524 205 Y HA 0.684 5.234 4.550 0.000 0.000 0.347 205 Y C 0.087 176.183 175.900 0.326 0.000 1.005 205 Y CA -0.894 57.384 58.100 0.297 0.000 1.025 205 Y CB 2.267 40.865 38.460 0.231 0.000 1.275 205 Y HN 0.387 nan 8.280 nan 0.000 0.460 206 I N -0.976 119.808 120.570 0.356 0.000 2.994 206 I HA 0.628 4.798 4.170 0.000 0.000 0.306 206 I C -1.347 174.857 176.117 0.146 0.000 1.195 206 I CA -1.209 60.191 61.300 0.168 0.000 1.001 206 I CB 2.444 40.455 38.000 0.019 0.000 1.244 206 I HN 0.403 nan 8.210 nan 0.000 0.437 207 N N 4.388 123.132 118.700 0.074 0.000 2.499 207 N HA 0.663 5.403 4.740 0.000 0.000 0.281 207 N C -0.628 174.906 175.510 0.039 0.000 1.098 207 N CA -0.164 52.925 53.050 0.064 0.000 0.979 207 N CB 1.965 40.472 38.487 0.033 0.000 1.121 207 N HN 0.718 nan 8.380 nan 0.000 0.466 208 I N -2.520 118.084 120.570 0.057 0.000 3.279 208 I HA 0.588 4.758 4.170 0.000 0.000 0.315 208 I C -0.941 175.206 176.117 0.051 0.000 1.187 208 I CA -0.927 60.398 61.300 0.043 0.000 0.953 208 I CB 2.492 40.540 38.000 0.080 0.000 1.279 208 I HN 0.204 nan 8.210 nan 0.000 0.465 209 E N 2.150 122.376 120.200 0.044 0.000 2.266 209 E HA 0.657 5.007 4.350 0.000 0.000 0.268 209 E C -1.438 175.227 176.600 0.107 0.000 0.879 209 E CA -0.722 55.720 56.400 0.070 0.000 0.762 209 E CB 3.319 33.042 29.700 0.037 0.000 1.199 209 E HN 0.462 nan 8.360 nan 0.000 0.422 210 I N 2.998 123.646 120.570 0.130 0.000 2.468 210 I HA 0.162 4.332 4.170 0.000 0.000 0.284 210 I C -0.207 176.011 176.117 0.168 0.000 1.038 210 I CA -0.609 60.756 61.300 0.109 0.000 1.083 210 I CB 1.380 39.381 38.000 0.002 0.000 1.223 210 I HN 0.591 nan 8.210 nan 0.000 0.443 211 N N 5.623 124.424 118.700 0.168 0.000 2.727 211 N HA -0.267 4.473 4.740 0.000 0.000 0.249 211 N C 0.359 176.020 175.510 0.252 0.000 1.048 211 N CA 1.291 54.455 53.050 0.190 0.000 0.714 211 N CB -0.643 37.941 38.487 0.163 0.000 0.959 211 N HN 0.871 nan 8.380 nan 0.000 0.544 212 N N -3.976 114.834 118.700 0.184 0.000 2.967 212 N HA -0.266 4.475 4.740 0.000 0.000 0.218 212 N C -0.827 174.687 175.510 0.007 0.000 0.870 212 N CA 1.603 54.698 53.050 0.074 0.000 1.030 212 N CB -1.381 37.096 38.487 -0.016 0.000 1.027 212 N HN 0.529 nan 8.380 nan 0.000 0.603 213 Y N 2.244 122.557 120.300 0.022 0.000 2.359 213 Y HA 0.337 4.887 4.550 0.000 0.000 0.334 213 Y C -1.750 174.159 175.900 0.014 0.000 1.058 213 Y CA -1.665 56.442 58.100 0.012 0.000 1.244 213 Y CB 0.353 38.815 38.460 0.003 0.000 1.187 213 Y HN -0.052 nan 8.280 nan 0.000 0.510 214 P HA 0.150 nan 4.420 nan 0.000 0.271 214 P C -1.049 176.314 177.300 0.105 0.000 1.216 214 P CA 0.008 63.159 63.100 0.084 0.000 0.776 214 P CB 0.895 32.623 31.700 0.048 0.000 0.881 215 V N 3.655 123.624 119.914 0.093 0.000 2.808 215 V HA 0.281 4.401 4.120 0.000 0.000 0.308 215 V C -0.211 175.957 176.094 0.123 0.000 1.099 215 V CA -0.783 61.578 62.300 0.102 0.000 0.920 215 V CB 2.369 34.251 31.823 0.100 0.000 1.014 215 V HN 0.376 nan 8.190 nan 0.000 0.425 216 K N 3.133 123.620 120.400 0.145 0.000 2.267 216 K HA 0.744 5.064 4.320 0.000 0.000 0.282 216 K C -0.201 176.608 176.600 0.349 0.000 1.078 216 K CA -0.078 56.342 56.287 0.221 0.000 0.903 216 K CB 1.537 34.123 32.500 0.144 0.000 1.111 216 K HN 0.826 nan 8.250 nan 0.000 0.475 217 A N 3.496 126.521 122.820 0.341 0.000 2.317 217 A HA 0.433 4.753 4.320 0.000 0.000 0.327 217 A C -1.103 176.594 177.584 0.189 0.000 1.178 217 A CA -0.663 51.543 52.037 0.282 0.000 0.817 217 A CB 0.380 19.497 19.000 0.194 0.000 1.189 217 A HN 0.685 nan 8.150 nan 0.000 0.489 218 F N 3.289 123.121 119.950 -0.196 0.000 2.427 218 F HA 0.470 4.997 4.527 0.001 0.000 0.352 218 F C -0.121 175.547 175.800 -0.220 0.000 1.100 218 F CA -0.355 57.303 58.000 -0.571 0.000 1.191 218 F CB 1.140 39.814 39.000 -0.544 0.000 1.128 218 F HN 0.263 nan 8.300 nan 0.000 0.533 219 V N 6.013 125.500 119.914 -0.711 0.000 2.318 219 V HA 0.210 4.330 4.120 0.000 0.000 0.271 219 V C -0.720 174.902 176.094 -0.788 0.000 1.030 219 V CA -0.553 61.456 62.300 -0.484 0.000 0.844 219 V CB 0.906 32.638 31.823 -0.151 0.000 1.015 219 V HN 0.626 nan 8.190 nan 0.000 0.460 220 D N 3.425 123.491 120.400 -0.556 0.000 2.454 220 D HA 0.210 4.850 4.640 0.000 0.000 0.247 220 D C 1.265 177.458 176.300 -0.180 0.000 1.129 220 D CA -0.129 53.619 54.000 -0.420 0.000 0.877 220 D CB 1.971 42.629 40.800 -0.237 0.000 1.082 220 D HN 0.587 nan 8.370 nan 0.000 0.537 221 T N -0.200 114.263 114.554 -0.152 0.000 3.072 221 T HA 0.040 4.390 4.350 0.000 0.000 0.266 221 T C 1.730 176.397 174.700 -0.055 0.000 1.127 221 T CA 0.710 62.759 62.100 -0.085 0.000 1.107 221 T CB 0.061 68.886 68.868 -0.072 0.000 0.910 221 T HN 0.290 nan 8.240 nan 0.000 0.513 222 G N 0.768 109.538 108.800 -0.050 0.000 2.712 222 G HA2 0.456 4.416 3.960 0.000 0.000 0.212 222 G HA3 0.456 4.416 3.960 0.000 0.000 0.212 222 G C 0.516 175.416 174.900 -0.000 0.000 1.142 222 G CA 0.081 45.172 45.100 -0.016 0.000 0.789 222 G HN 0.827 nan 8.290 nan 0.000 0.535 223 A N -0.127 122.691 122.820 -0.003 0.000 2.292 223 A HA 0.572 4.892 4.320 0.000 0.000 0.319 223 A C 0.923 178.504 177.584 -0.004 0.000 1.206 223 A CA -0.415 51.630 52.037 0.013 0.000 0.835 223 A CB 1.235 20.258 19.000 0.038 0.000 1.164 223 A HN 0.219 nan 8.150 nan 0.000 0.505 224 Q N 1.392 121.192 119.800 -0.000 0.000 2.187 224 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 224 Q C -0.153 175.840 176.000 -0.013 0.000 0.957 224 Q CA 1.283 57.081 55.803 -0.009 0.000 0.857 224 Q CB 0.240 28.975 28.738 -0.004 0.000 0.929 224 Q HN 0.752 nan 8.270 nan 0.000 0.453 225 T N 0.737 115.290 114.554 -0.002 0.000 2.829 225 T HA 0.279 4.629 4.350 0.000 0.000 0.280 225 T C -0.778 173.923 174.700 0.001 0.000 0.999 225 T CA -0.522 61.575 62.100 -0.006 0.000 0.983 225 T CB 1.817 70.689 68.868 0.008 0.000 0.968 225 T HN -0.053 nan 8.240 nan 0.000 0.446 226 T N 3.851 118.384 114.554 -0.034 0.000 2.851 226 T HA 0.439 4.790 4.350 0.000 0.000 0.298 226 T C 0.177 174.920 174.700 0.072 0.000 0.977 226 T CA -0.088 61.992 62.100 -0.033 0.000 1.126 226 T CB -0.061 68.680 68.868 -0.211 0.000 0.916 226 T HN 0.359 nan 8.240 nan 0.000 0.529 227 I N 3.151 123.823 120.570 0.169 0.000 2.646 227 I HA 0.542 4.712 4.170 0.000 0.000 0.299 227 I C -0.221 176.079 176.117 0.306 0.000 1.036 227 I CA -0.900 60.532 61.300 0.220 0.000 1.074 227 I CB 2.098 40.177 38.000 0.131 0.000 1.258 227 I HN 0.412 nan 8.210 nan 0.000 0.430 228 M N 4.639 124.372 119.600 0.220 0.000 2.326 228 M HA 0.396 4.876 4.480 0.000 0.000 0.306 228 M C -0.366 175.937 176.300 0.005 0.000 1.054 228 M CA -0.482 54.849 55.300 0.051 0.000 0.922 228 M CB 2.004 34.468 32.600 -0.227 0.000 1.632 228 M HN 0.739 nan 8.290 nan 0.000 0.436 229 S N 2.687 118.381 115.700 -0.011 0.000 2.572 229 S HA 0.156 4.626 4.470 0.000 0.000 0.279 229 S C 0.735 175.309 174.600 -0.044 0.000 1.341 229 S CA -0.108 58.082 58.200 -0.016 0.000 1.043 229 S CB 0.943 64.135 63.200 -0.012 0.000 0.887 229 S HN 0.810 nan 8.310 nan 0.000 0.516 230 T N 1.857 116.391 114.554 -0.034 0.000 2.759 230 T HA -0.151 4.199 4.350 0.000 0.000 0.269 230 T C 1.858 176.524 174.700 -0.057 0.000 1.042 230 T CA 1.640 63.715 62.100 -0.043 0.000 1.140 230 T CB -0.366 68.485 68.868 -0.029 0.000 0.864 230 T HN 0.725 nan 8.240 nan 0.000 0.455 231 R N 0.353 120.822 120.500 -0.051 0.000 2.080 231 R HA -0.082 4.258 4.340 0.000 0.000 0.236 231 R C 2.420 178.664 176.300 -0.093 0.000 1.137 231 R CA 1.394 57.458 56.100 -0.060 0.000 0.943 231 R CB -0.541 29.733 30.300 -0.044 0.000 0.846 231 R HN 0.303 nan 8.270 nan 0.000 0.431 232 L N 0.825 121.988 121.223 -0.100 0.000 2.046 232 L HA -0.058 4.282 4.340 0.000 0.000 0.208 232 L C 2.336 179.095 176.870 -0.184 0.000 1.077 232 L CA 2.160 56.912 54.840 -0.147 0.000 0.747 232 L CB -0.709 41.274 42.059 -0.126 0.000 0.896 232 L HN 0.297 nan 8.230 nan 0.000 0.432 233 A N -0.524 122.202 122.820 -0.155 0.000 1.883 233 A HA -0.309 4.011 4.320 0.000 0.000 0.217 233 A C 2.472 179.975 177.584 -0.135 0.000 1.186 233 A CA 2.217 54.163 52.037 -0.153 0.000 0.624 233 A CB -0.676 18.252 19.000 -0.120 0.000 0.822 233 A HN 0.507 nan 8.150 nan 0.000 0.444 234 K N -0.319 120.013 120.400 -0.114 0.000 2.057 234 K HA -0.151 4.169 4.320 0.000 0.000 0.206 234 K C 2.208 178.732 176.600 -0.127 0.000 1.050 234 K CA 1.685 57.913 56.287 -0.097 0.000 0.935 234 K CB -0.153 32.304 32.500 -0.072 0.000 0.715 234 K HN 0.464 nan 8.250 nan 0.000 0.439 235 K N 0.043 120.336 120.400 -0.178 0.000 2.001 235 K HA -0.124 4.196 4.320 0.000 0.000 0.208 235 K C 1.954 178.321 176.600 -0.389 0.000 1.048 235 K CA 1.985 58.117 56.287 -0.257 0.000 0.932 235 K CB -0.223 32.091 32.500 -0.310 0.000 0.715 235 K HN 0.340 nan 8.250 nan 0.000 0.437 236 T N -3.080 111.206 114.554 -0.447 0.000 2.995 236 T HA 0.065 4.415 4.350 0.000 0.000 0.269 236 T C 1.433 176.044 174.700 -0.149 0.000 1.091 236 T CA 1.137 62.995 62.100 -0.403 0.000 1.128 236 T CB -0.120 68.575 68.868 -0.288 0.000 0.891 236 T HN 0.495 nan 8.240 nan 0.000 0.492 237 G N 1.045 109.769 108.800 -0.127 0.000 2.175 237 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 237 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 237 G C 0.763 175.630 174.900 -0.055 0.000 0.982 237 G CA 0.240 45.301 45.100 -0.064 0.000 0.641 237 G HN 0.536 nan 8.290 nan 0.000 0.527 238 L N 1.842 123.019 121.223 -0.078 0.000 2.456 238 L HA -0.042 4.298 4.340 0.000 0.000 0.224 238 L C 2.943 179.776 176.870 -0.061 0.000 1.148 238 L CA 1.772 56.571 54.840 -0.068 0.000 0.825 238 L CB -0.598 41.395 42.059 -0.111 0.000 0.937 238 L HN 0.568 nan 8.230 nan 0.000 0.450 239 S N -0.377 115.283 115.700 -0.067 0.000 2.469 239 S HA -0.135 4.335 4.470 0.000 0.000 0.238 239 S C 1.898 176.478 174.600 -0.034 0.000 0.998 239 S CA 0.502 58.670 58.200 -0.053 0.000 0.957 239 S CB -0.275 62.893 63.200 -0.054 0.000 0.764 239 S HN 0.469 nan 8.310 nan 0.000 0.514 240 R N 0.278 120.761 120.500 -0.027 0.000 2.236 240 R HA 0.266 4.607 4.340 0.000 0.000 0.208 240 R C 1.688 177.984 176.300 -0.007 0.000 1.036 240 R CA 0.902 56.994 56.100 -0.014 0.000 1.001 240 R CB -0.287 30.008 30.300 -0.009 0.000 0.896 240 R HN 0.520 nan 8.270 nan 0.000 0.464 241 M N 0.473 120.067 119.600 -0.009 0.000 2.502 241 M HA 0.153 4.633 4.480 0.000 0.000 0.243 241 M C 0.358 176.652 176.300 -0.009 0.000 1.130 241 M CA 0.183 55.484 55.300 0.003 0.000 1.055 241 M CB 0.390 32.997 32.600 0.011 0.000 1.457 241 M HN -0.043 nan 8.290 nan 0.000 0.488 242 I N 1.988 122.544 120.570 -0.022 0.000 2.662 242 I HA -0.118 4.052 4.170 0.000 0.000 0.285 242 I C 0.214 176.315 176.117 -0.028 0.000 1.161 242 I CA 0.294 61.572 61.300 -0.036 0.000 1.415 242 I CB 0.043 38.023 38.000 -0.033 0.000 1.385 242 I HN 0.045 nan 8.210 nan 0.000 0.552 243 D N 7.943 128.312 120.400 -0.052 0.000 2.494 243 D HA 0.125 4.765 4.640 0.000 0.000 0.217 243 D C 0.202 176.495 176.300 -0.011 0.000 1.153 243 D CA -0.544 53.446 54.000 -0.017 0.000 0.954 243 D CB 0.390 41.187 40.800 -0.006 0.000 1.034 243 D HN 0.377 nan 8.370 nan 0.000 0.518 258 I N 3.312 123.874 120.570 -0.013 0.000 2.802 258 I HA 0.311 4.481 4.170 0.000 0.000 0.307 258 I C 0.285 176.391 176.117 -0.018 0.000 1.232 258 I CA -0.791 60.499 61.300 -0.017 0.000 1.060 258 I CB -0.194 37.792 38.000 -0.023 0.000 1.866 258 I HN 0.421 nan 8.210 nan 0.000 0.568 259 I N -1.211 119.352 120.570 -0.012 0.000 2.750 259 I HA 1.066 5.236 4.170 0.000 0.000 0.308 259 I C 0.359 176.469 176.117 -0.011 0.000 1.016 259 I CA -0.436 60.858 61.300 -0.010 0.000 1.098 259 I CB 2.052 40.049 38.000 -0.004 0.000 1.279 259 I HN 0.311 nan 8.210 nan 0.000 0.454 260 G N 2.980 111.773 108.800 -0.012 0.000 2.399 260 G HA2 0.377 4.338 3.960 0.000 0.000 0.256 260 G HA3 0.377 4.338 3.960 0.000 0.000 0.256 260 G C -1.871 173.008 174.900 -0.035 0.000 1.236 260 G CA -1.006 44.081 45.100 -0.021 0.000 0.914 260 G HN 0.832 nan 8.290 nan 0.000 0.482 261 R N -0.249 120.202 120.500 -0.082 0.000 2.561 261 R HA 0.750 5.090 4.340 0.000 0.000 0.297 261 R C -1.135 175.007 176.300 -0.263 0.000 0.969 261 R CA -0.683 55.323 56.100 -0.157 0.000 0.879 261 R CB 1.097 31.272 30.300 -0.208 0.000 1.178 261 R HN 0.448 nan 8.270 nan 0.000 0.445 262 I N 5.716 126.196 120.570 -0.149 0.000 2.330 262 I HA 0.213 4.383 4.170 0.000 0.000 0.286 262 I C 0.731 176.810 176.117 -0.065 0.000 1.025 262 I CA -0.703 60.547 61.300 -0.082 0.000 1.197 262 I CB 1.366 39.416 38.000 0.084 0.000 1.358 262 I HN 0.726 nan 8.210 nan 0.000 0.467 263 H N 3.656 122.777 119.070 0.085 0.000 2.363 263 H HA -0.043 4.513 4.556 0.000 0.000 0.301 263 H C 0.630 176.000 175.328 0.071 0.000 1.074 263 H CA 0.949 57.035 56.048 0.062 0.000 1.354 263 H CB 0.248 30.034 29.762 0.040 0.000 1.397 263 H HN 0.503 nan 8.280 nan 0.000 0.516 264 Q N 0.256 120.176 119.800 0.200 0.000 2.285 264 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 264 Q C -1.765 174.336 176.000 0.169 0.000 1.030 264 Q CA -0.698 55.202 55.803 0.161 0.000 0.788 264 Q CB 2.217 31.030 28.738 0.126 0.000 1.266 264 Q HN 0.249 nan 8.270 nan 0.000 0.438 265 A N 3.378 126.325 122.820 0.211 0.000 2.517 265 A HA 0.617 4.937 4.320 0.000 0.000 0.297 265 A C -1.506 176.222 177.584 0.239 0.000 1.050 265 A CA -0.680 51.495 52.037 0.230 0.000 0.694 265 A CB 1.934 21.130 19.000 0.326 0.000 1.277 265 A HN 0.596 nan 8.150 nan 0.000 0.400 266 Q N 1.028 120.941 119.800 0.189 0.000 2.337 266 Q HA 0.505 4.845 4.340 0.000 0.000 0.255 266 Q C -0.728 175.440 176.000 0.281 0.000 0.997 266 Q CA 0.234 56.165 55.803 0.214 0.000 0.925 266 Q CB 0.955 29.776 28.738 0.138 0.000 1.212 266 Q HN 0.537 nan 8.270 nan 0.000 0.436 267 V N 4.251 124.323 119.914 0.264 0.000 2.427 267 V HA 0.358 4.479 4.120 0.000 0.000 0.286 267 V C -0.060 176.098 176.094 0.107 0.000 1.034 267 V CA -0.828 61.603 62.300 0.218 0.000 0.893 267 V CB 1.576 33.538 31.823 0.232 0.000 0.982 267 V HN 0.582 nan 8.190 nan 0.000 0.452 268 K N 5.279 125.686 120.400 0.011 0.000 2.253 268 K HA 0.601 4.921 4.320 0.000 0.000 0.277 268 K C -1.117 175.385 176.600 -0.163 0.000 1.053 268 K CA -0.400 55.731 56.287 -0.259 0.000 0.892 268 K CB 0.669 32.883 32.500 -0.476 0.000 1.102 268 K HN 0.649 nan 8.250 nan 0.000 0.469 269 I N 5.584 126.048 120.570 -0.177 0.000 2.411 269 I HA 0.133 4.303 4.170 0.000 0.000 0.284 269 I C 0.233 176.263 176.117 -0.145 0.000 1.012 269 I CA -0.523 60.702 61.300 -0.125 0.000 1.119 269 I CB 1.469 39.404 38.000 -0.107 0.000 1.261 269 I HN 0.884 nan 8.210 nan 0.000 0.448 270 E N 2.830 122.955 120.200 -0.124 0.000 3.141 270 E HA -0.308 4.043 4.350 0.000 0.000 0.398 270 E C 1.038 177.552 176.600 -0.144 0.000 1.504 270 E CA 2.350 58.682 56.400 -0.113 0.000 1.266 270 E CB -0.989 28.652 29.700 -0.099 0.000 1.586 270 E HN 0.788 nan 8.360 nan 0.000 0.497 271 T N -0.875 113.598 114.554 -0.135 0.000 3.084 271 T HA 0.314 4.664 4.350 0.000 0.000 0.270 271 T C 0.623 175.228 174.700 -0.160 0.000 1.008 271 T CA 0.213 62.229 62.100 -0.141 0.000 0.900 271 T CB 0.764 69.588 68.868 -0.075 0.000 1.084 271 T HN 0.261 nan 8.240 nan 0.000 0.538 272 Q N 0.399 120.090 119.800 -0.182 0.000 2.309 272 Q HA 0.463 4.803 4.340 0.000 0.000 0.264 272 Q C -1.710 174.174 176.000 -0.194 0.000 1.008 272 Q CA -0.975 54.752 55.803 -0.127 0.000 0.853 272 Q CB 1.577 30.268 28.738 -0.078 0.000 1.314 272 Q HN 0.490 nan 8.270 nan 0.000 0.448 273 Y N 3.631 123.915 120.300 -0.027 0.000 2.335 273 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 273 Y C 0.146 176.026 175.900 -0.032 0.000 0.987 273 Y CA -0.650 57.441 58.100 -0.015 0.000 1.140 273 Y CB 0.930 39.394 38.460 0.007 0.000 1.173 273 Y HN 0.442 nan 8.280 nan 0.000 0.486 274 I N 2.862 123.479 120.570 0.079 0.000 2.569 274 I HA 0.654 4.824 4.170 0.000 0.000 0.296 274 I C -2.889 173.293 176.117 0.107 0.000 1.028 274 I CA -2.973 58.318 61.300 -0.015 0.000 1.082 274 I CB 2.469 40.220 38.000 -0.416 0.000 1.264 274 I HN 0.258 nan 8.210 nan 0.000 0.429 275 P HA 0.214 nan 4.420 nan 0.000 0.276 275 P C -0.905 176.539 177.300 0.239 0.000 1.235 275 P CA 0.010 63.228 63.100 0.197 0.000 0.772 275 P CB 0.964 32.757 31.700 0.154 0.000 0.871 276 C N 2.091 121.484 119.300 0.155 0.000 2.994 276 C HA 0.646 5.106 4.460 0.000 0.000 0.304 276 C C 0.211 175.153 174.990 -0.079 0.000 1.273 276 C CA -0.283 58.726 59.018 -0.016 0.000 1.537 276 C CB 2.116 29.751 27.740 -0.174 0.000 2.001 276 C HN 0.668 nan 8.230 nan 0.000 0.471 277 S N 0.347 115.897 115.700 -0.251 0.000 2.568 277 S HA 0.929 5.399 4.470 0.000 0.000 0.302 277 S C -1.254 173.139 174.600 -0.345 0.000 1.082 277 S CA -0.423 57.710 58.200 -0.112 0.000 1.009 277 S CB 1.080 64.263 63.200 -0.027 0.000 1.069 277 S HN 0.538 nan 8.310 nan 0.000 0.500 278 F N -0.361 119.591 119.950 0.004 0.000 2.599 278 F HA 0.564 5.091 4.527 0.000 0.000 0.311 278 F C 0.249 176.033 175.800 -0.027 0.000 1.076 278 F CA -0.669 57.331 58.000 -0.001 0.000 0.937 278 F CB 2.480 41.483 39.000 0.005 0.000 1.282 278 F HN 0.519 nan 8.300 nan 0.000 0.460 279 T N 2.264 116.932 114.554 0.189 0.000 2.770 279 T HA 0.525 4.875 4.350 0.000 0.000 0.283 279 T C -0.826 173.934 174.700 0.100 0.000 0.988 279 T CA -0.482 61.673 62.100 0.092 0.000 0.957 279 T CB 1.083 69.987 68.868 0.059 0.000 0.930 279 T HN 0.280 nan 8.240 nan 0.000 0.443 280 V N 6.503 126.448 119.914 0.051 0.000 2.383 280 V HA 0.508 4.628 4.120 0.000 0.000 0.275 280 V C -0.115 175.988 176.094 0.014 0.000 1.036 280 V CA -0.459 61.855 62.300 0.023 0.000 0.889 280 V CB 0.542 32.357 31.823 -0.013 0.000 0.985 280 V HN 0.689 nan 8.190 nan 0.000 0.459 281 L N 2.938 124.171 121.223 0.017 0.000 2.350 281 L HA 0.554 4.894 4.340 0.000 0.000 0.260 281 L C -0.590 176.283 176.870 0.004 0.000 1.015 281 L CA -0.916 53.931 54.840 0.011 0.000 0.821 281 L CB 2.393 44.464 42.059 0.020 0.000 1.370 281 L HN 0.477 nan 8.230 nan 0.000 0.416 282 D N 1.271 121.670 120.400 -0.001 0.000 2.359 282 D HA 0.280 4.920 4.640 0.000 0.000 0.250 282 D C -0.359 175.940 176.300 -0.002 0.000 1.264 282 D CA 0.523 54.520 54.000 -0.005 0.000 0.911 282 D CB 0.658 41.454 40.800 -0.007 0.000 1.056 282 D HN 0.558 nan 8.370 nan 0.000 0.499 283 T N 1.488 116.041 114.554 -0.001 0.000 2.778 283 T HA 0.257 4.607 4.350 0.000 0.000 0.293 283 T C 0.325 175.023 174.700 -0.003 0.000 1.144 283 T CA -0.657 61.443 62.100 0.000 0.000 1.010 283 T CB 1.339 70.212 68.868 0.009 0.000 1.325 283 T HN 0.177 nan 8.240 nan 0.000 0.515 284 D N 0.327 120.723 120.400 -0.006 0.000 2.201 284 D HA 0.123 4.764 4.640 0.000 0.000 0.209 284 D C 0.602 176.906 176.300 0.006 0.000 0.961 284 D CA 0.660 54.657 54.000 -0.006 0.000 0.861 284 D CB 0.107 40.898 40.800 -0.015 0.000 0.997 284 D HN 0.392 nan 8.370 nan 0.000 0.486 285 I N 2.756 123.331 120.570 0.008 0.000 2.668 285 I HA -0.092 4.078 4.170 0.000 0.000 0.285 285 I C 1.455 177.608 176.117 0.060 0.000 1.168 285 I CA 0.320 61.645 61.300 0.042 0.000 1.424 285 I CB 0.504 38.514 38.000 0.017 0.000 1.377 285 I HN -0.186 nan 8.210 nan 0.000 0.560 286 D N 4.469 124.917 120.400 0.080 0.000 2.149 286 D HA 0.023 4.663 4.640 0.000 0.000 0.201 286 D C 0.079 176.424 176.300 0.075 0.000 0.972 286 D CA 1.300 55.333 54.000 0.055 0.000 0.835 286 D CB 0.408 41.235 40.800 0.045 0.000 0.966 286 D HN 0.228 nan 8.370 nan 0.000 0.476 287 V N 1.391 121.389 119.914 0.140 0.000 2.610 287 V HA 0.243 4.364 4.120 0.000 0.000 0.298 287 V C -0.840 175.388 176.094 0.224 0.000 1.067 287 V CA -0.723 61.695 62.300 0.196 0.000 0.894 287 V CB 2.765 34.719 31.823 0.219 0.000 1.015 287 V HN -0.031 nan 8.190 nan 0.000 0.432 288 L N 6.541 127.899 121.223 0.225 0.000 2.294 288 L HA 0.641 4.982 4.340 0.000 0.000 0.283 288 L C -0.600 176.356 176.870 0.143 0.000 1.015 288 L CA -0.396 54.577 54.840 0.221 0.000 0.831 288 L CB 0.935 43.132 42.059 0.230 0.000 1.217 288 L HN 0.582 nan 8.230 nan 0.000 0.420 289 I N 5.471 126.088 120.570 0.077 0.000 2.363 289 I HA 0.247 4.417 4.170 0.000 0.000 0.292 289 I C 1.094 177.191 176.117 -0.034 0.000 1.075 289 I CA -0.004 61.304 61.300 0.013 0.000 1.333 289 I CB 0.832 38.838 38.000 0.010 0.000 1.415 289 I HN 0.678 nan 8.210 nan 0.000 0.502 290 G N 4.557 113.336 108.800 -0.035 0.000 2.522 290 G HA2 0.308 4.268 3.960 0.000 0.000 0.304 290 G HA3 0.308 4.268 3.960 0.000 0.000 0.304 290 G C 0.597 175.466 174.900 -0.051 0.000 1.210 290 G CA -0.635 44.441 45.100 -0.041 0.000 0.960 290 G HN 0.562 nan 8.290 nan 0.000 0.497 291 L N 0.381 121.577 121.223 -0.046 0.000 2.129 291 L HA -0.109 4.231 4.340 0.000 0.000 0.212 291 L C 2.616 179.456 176.870 -0.051 0.000 1.087 291 L CA 2.628 57.441 54.840 -0.044 0.000 0.757 291 L CB -0.577 41.460 42.059 -0.036 0.000 0.896 291 L HN 0.747 nan 8.230 nan 0.000 0.434 292 D N -1.164 119.202 120.400 -0.057 0.000 2.104 292 D HA -0.278 4.363 4.640 0.000 0.000 0.194 292 D C 1.813 178.052 176.300 -0.102 0.000 0.994 292 D CA 1.735 55.691 54.000 -0.072 0.000 0.830 292 D CB -0.494 40.264 40.800 -0.070 0.000 0.959 292 D HN 0.279 nan 8.370 nan 0.000 0.452 293 M N -0.178 119.359 119.600 -0.104 0.000 2.388 293 M HA 0.169 4.650 4.480 0.000 0.000 0.265 293 M C 2.450 178.722 176.300 -0.047 0.000 1.088 293 M CA 0.371 55.605 55.300 -0.110 0.000 1.134 293 M CB -0.661 31.885 32.600 -0.090 0.000 1.384 293 M HN 0.073 nan 8.290 nan 0.000 0.447 294 L N -0.371 120.833 121.223 -0.031 0.000 2.141 294 L HA -0.187 4.153 4.340 0.000 0.000 0.209 294 L C 2.372 179.234 176.870 -0.014 0.000 1.094 294 L CA 1.038 55.876 54.840 -0.003 0.000 0.763 294 L CB -0.429 41.621 42.059 -0.015 0.000 0.908 294 L HN 0.302 nan 8.230 nan 0.000 0.437 295 K N -0.403 119.969 120.400 -0.046 0.000 2.137 295 K HA -0.094 4.226 4.320 0.000 0.000 0.202 295 K C 2.209 178.760 176.600 -0.082 0.000 1.052 295 K CA 0.447 56.704 56.287 -0.050 0.000 0.961 295 K CB -0.039 32.430 32.500 -0.051 0.000 0.741 295 K HN 0.135 nan 8.250 nan 0.000 0.452 296 R N 0.712 121.117 120.500 -0.157 0.000 2.105 296 R HA -0.137 4.203 4.340 0.000 0.000 0.239 296 R C 0.844 176.960 176.300 -0.307 0.000 1.135 296 R CA 1.389 57.324 56.100 -0.275 0.000 0.967 296 R CB 0.021 30.056 30.300 -0.443 0.000 0.861 296 R HN 0.298 nan 8.270 nan 0.000 0.442 297 H N 0.576 119.631 119.070 -0.025 0.000 2.507 297 H HA 0.166 4.722 4.556 0.000 0.000 0.294 297 H C 0.035 175.353 175.328 -0.018 0.000 1.064 297 H CA -0.157 55.879 56.048 -0.020 0.000 1.138 297 H CB -0.051 29.698 29.762 -0.022 0.000 1.515 297 H HN 0.121 nan 8.280 nan 0.000 0.547 298 L N 0.760 122.015 121.223 0.053 0.000 4.035 298 L HA -0.263 4.077 4.340 0.000 0.000 0.490 298 L C 0.724 177.615 176.870 0.035 0.000 1.163 298 L CA 0.340 55.199 54.840 0.030 0.000 0.680 298 L CB -1.460 40.614 42.059 0.024 0.000 1.409 298 L HN 0.310 nan 8.230 nan 0.000 0.786 299 A N 0.378 123.220 122.820 0.036 0.000 2.246 299 A HA 0.682 5.002 4.320 0.000 0.000 0.291 299 A C 0.089 177.685 177.584 0.020 0.000 1.103 299 A CA 0.179 52.232 52.037 0.027 0.000 0.844 299 A CB 1.513 20.532 19.000 0.031 0.000 1.136 299 A HN 0.589 nan 8.150 nan 0.000 0.500 300 C N 0.567 119.880 119.300 0.021 0.000 2.505 300 C HA 0.558 5.018 4.460 0.000 0.000 0.342 300 C C -0.742 174.284 174.990 0.059 0.000 1.121 300 C CA -0.464 58.571 59.018 0.029 0.000 1.306 300 C CB -0.027 27.725 27.740 0.020 0.000 1.897 300 C HN 0.649 nan 8.230 nan 0.000 0.446 301 V N 6.307 126.267 119.914 0.078 0.000 2.267 301 V HA 0.204 4.324 4.120 0.000 0.000 0.254 301 V C 0.495 176.671 176.094 0.137 0.000 1.144 301 V CA 0.266 62.660 62.300 0.156 0.000 0.992 301 V CB 0.291 32.170 31.823 0.093 0.000 1.199 301 V HN 0.856 nan 8.190 nan 0.000 0.493 302 D N 4.360 124.863 120.400 0.172 0.000 2.374 302 D HA 0.157 4.797 4.640 0.000 0.000 0.240 302 D C 0.905 177.306 176.300 0.170 0.000 1.229 302 D CA -0.046 54.031 54.000 0.128 0.000 0.895 302 D CB 1.213 42.067 40.800 0.090 0.000 1.046 302 D HN 0.435 nan 8.370 nan 0.000 0.498 303 L N 3.418 124.692 121.223 0.086 0.000 2.492 303 L HA 0.013 4.353 4.340 0.000 0.000 0.223 303 L C 2.363 179.263 176.870 0.050 0.000 1.132 303 L CA 0.246 55.114 54.840 0.047 0.000 0.850 303 L CB 0.004 42.052 42.059 -0.019 0.000 0.966 303 L HN 0.296 nan 8.230 nan 0.000 0.454 304 K N 0.854 121.283 120.400 0.050 0.000 2.103 304 K HA -0.113 4.207 4.320 0.000 0.000 0.204 304 K C 1.410 178.040 176.600 0.050 0.000 1.052 304 K CA 1.162 57.472 56.287 0.039 0.000 0.945 304 K CB 0.280 32.797 32.500 0.029 0.000 0.722 304 K HN 0.315 nan 8.250 nan 0.000 0.443 305 E N -0.085 120.156 120.200 0.067 0.000 2.498 305 E HA 0.025 4.376 4.350 0.000 0.000 0.203 305 E C -0.548 176.116 176.600 0.107 0.000 1.013 305 E CA -0.203 56.237 56.400 0.066 0.000 0.927 305 E CB 0.238 29.965 29.700 0.045 0.000 1.012 305 E HN 0.334 nan 8.360 nan 0.000 0.482 306 N N 0.903 119.710 118.700 0.178 0.000 2.738 306 N HA -0.179 4.562 4.740 0.000 0.000 0.249 306 N C -1.347 174.378 175.510 0.358 0.000 1.047 306 N CA -0.030 53.224 53.050 0.340 0.000 0.707 306 N CB -0.349 38.273 38.487 0.225 0.000 0.937 306 N HN -0.006 nan 8.380 nan 0.000 0.545 307 V N 1.250 121.283 119.914 0.199 0.000 3.007 307 V HA 0.716 4.836 4.120 0.000 0.000 0.311 307 V C -1.121 174.776 176.094 -0.328 0.000 1.120 307 V CA -0.902 61.279 62.300 -0.199 0.000 0.980 307 V CB 2.040 33.806 31.823 -0.094 0.000 1.033 307 V HN 0.206 nan 8.190 nan 0.000 0.429 308 L N 5.476 126.339 121.223 -0.599 0.000 2.305 308 L HA 0.665 5.005 4.340 0.000 0.000 0.284 308 L C -0.259 176.500 176.870 -0.185 0.000 1.013 308 L CA -0.034 54.588 54.840 -0.363 0.000 0.819 308 L CB 1.428 43.196 42.059 -0.484 0.000 1.227 308 L HN 0.681 nan 8.230 nan 0.000 0.417 309 R N 5.577 126.027 120.500 -0.083 0.000 2.229 309 R HA 0.662 5.002 4.340 0.000 0.000 0.332 309 R C -1.164 175.114 176.300 -0.037 0.000 0.989 309 R CA -0.339 55.727 56.100 -0.057 0.000 0.842 309 R CB 1.111 31.394 30.300 -0.029 0.000 1.119 309 R HN 0.773 nan 8.270 nan 0.000 0.456 310 I N 2.535 123.076 120.570 -0.047 0.000 2.769 310 I HA 0.539 4.709 4.170 0.000 0.000 0.298 310 I C 0.008 176.097 176.117 -0.047 0.000 1.128 310 I CA -0.172 61.113 61.300 -0.026 0.000 1.031 310 I CB 1.792 39.770 38.000 -0.037 0.000 1.235 310 I HN 0.889 nan 8.210 nan 0.000 0.423 311 A N 5.415 128.228 122.820 -0.010 0.000 5.584 311 A HA -0.296 4.024 4.320 0.000 0.000 0.303 311 A C 0.309 177.880 177.584 -0.021 0.000 1.923 311 A CA 1.409 53.425 52.037 -0.036 0.000 0.717 311 A CB -1.159 17.729 19.000 -0.186 0.000 1.281 311 A HN 0.811 nan 8.150 nan 0.000 0.379 312 E N -0.688 119.491 120.200 -0.035 0.000 2.405 312 E HA 0.525 4.875 4.350 0.000 0.000 0.214 312 E C -0.409 176.168 176.600 -0.037 0.000 1.101 312 E CA 0.611 56.997 56.400 -0.024 0.000 1.254 312 E CB 0.497 30.190 29.700 -0.012 0.000 1.240 312 E HN 0.714 nan 8.360 nan 0.000 0.439 313 V N -0.278 119.605 119.914 -0.052 0.000 3.167 313 V HA 0.514 4.634 4.120 0.000 0.000 0.310 313 V C -0.769 175.284 176.094 -0.067 0.000 1.207 313 V CA -1.184 61.079 62.300 -0.062 0.000 1.059 313 V CB 2.666 34.440 31.823 -0.082 0.000 1.079 313 V HN 0.131 nan 8.190 nan 0.000 0.446 314 E N 0.227 120.381 120.200 -0.076 0.000 2.274 314 E HA 0.607 4.957 4.350 0.000 0.000 0.269 314 E C -1.565 174.969 176.600 -0.111 0.000 0.891 314 E CA -0.264 56.083 56.400 -0.090 0.000 0.784 314 E CB 2.257 31.916 29.700 -0.067 0.000 1.225 314 E HN 0.780 nan 8.360 nan 0.000 0.412 315 T N 1.992 116.450 114.554 -0.160 0.000 2.909 315 T HA 0.506 4.856 4.350 0.000 0.000 0.299 315 T C -0.818 173.708 174.700 -0.289 0.000 1.073 315 T CA -0.418 61.575 62.100 -0.179 0.000 0.999 315 T CB 1.643 70.414 68.868 -0.162 0.000 1.098 315 T HN 0.356 nan 8.240 nan 0.000 0.477 316 S N 2.036 117.599 115.700 -0.229 0.000 2.672 316 S HA 0.671 5.141 4.470 0.000 0.000 0.276 316 S C -0.585 173.853 174.600 -0.271 0.000 1.207 316 S CA -0.546 57.499 58.200 -0.258 0.000 1.002 316 S CB 0.354 63.506 63.200 -0.079 0.000 0.998 316 S HN 0.561 nan 8.310 nan 0.000 0.542 317 F N 0.977 120.947 119.950 0.033 0.000 2.371 317 F HA 0.375 4.902 4.527 -0.000 0.000 0.329 317 F C 0.541 176.382 175.800 0.067 0.000 1.107 317 F CA -0.881 57.154 58.000 0.060 0.000 1.137 317 F CB 0.392 39.427 39.000 0.059 0.000 1.214 317 F HN 0.219 nan 8.300 nan 0.000 0.536 318 L N 1.780 123.187 121.223 0.305 0.000 2.439 318 L HA 0.249 4.589 4.340 0.000 0.000 0.269 318 L C 0.532 177.492 176.870 0.151 0.000 1.179 318 L CA -0.615 54.333 54.840 0.180 0.000 0.828 318 L CB 0.669 42.818 42.059 0.149 0.000 1.106 318 L HN 0.727 nan 8.230 nan 0.000 0.467 319 S N 0.115 115.868 115.700 0.089 0.000 2.632 319 S HA 0.076 4.546 4.470 0.000 0.000 0.267 319 S C 0.828 175.451 174.600 0.039 0.000 1.276 319 S CA -0.585 57.654 58.200 0.065 0.000 0.998 319 S CB 1.597 64.824 63.200 0.044 0.000 0.953 319 S HN 0.670 nan 8.310 nan 0.000 0.547 320 E N 1.440 121.659 120.200 0.031 0.000 2.147 320 E HA -0.194 4.156 4.350 0.000 0.000 0.199 320 E C 1.980 178.573 176.600 -0.012 0.000 1.005 320 E CA 2.003 58.410 56.400 0.011 0.000 0.810 320 E CB -0.871 28.837 29.700 0.013 0.000 0.736 320 E HN 0.796 nan 8.360 nan 0.000 0.460 321 A N 0.362 123.179 122.820 -0.005 0.000 1.898 321 A HA -0.181 4.139 4.320 0.000 0.000 0.216 321 A C 1.995 179.563 177.584 -0.026 0.000 1.181 321 A CA 1.662 53.691 52.037 -0.013 0.000 0.620 321 A CB -0.476 18.522 19.000 -0.004 0.000 0.819 321 A HN 0.361 nan 8.150 nan 0.000 0.442 322 E N -0.357 119.831 120.200 -0.020 0.000 2.274 322 E HA 0.060 4.410 4.350 0.000 0.000 0.194 322 E C -0.045 176.501 176.600 -0.091 0.000 0.996 322 E CA -0.110 56.272 56.400 -0.031 0.000 0.840 322 E CB -0.161 29.541 29.700 0.003 0.000 0.772 322 E HN 0.617 nan 8.360 nan 0.000 0.491 323 I N 4.230 124.722 120.570 -0.131 0.000 2.752 323 I HA -0.016 4.155 4.170 0.000 0.000 0.289 323 I C -1.800 174.138 176.117 -0.298 0.000 1.197 323 I CA -1.463 59.647 61.300 -0.317 0.000 1.432 323 I CB 0.028 37.878 38.000 -0.250 0.000 1.359 323 I HN -0.086 nan 8.210 nan 0.000 0.571 324 P HA 0.173 nan 4.420 nan 0.000 0.269 324 P C -0.762 176.438 177.300 -0.167 0.000 1.209 324 P CA -0.162 62.801 63.100 -0.229 0.000 0.776 324 P CB 1.497 33.077 31.700 -0.201 0.000 0.876 325 K N 0.000 120.343 120.400 -0.094 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 325 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543