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 1rsc_1_O DATA FIRST_RESID 2 DATA SEQUENCE SMKTLPKERR FETFSYLPPL SDRQIAAQIE YMIEQGFHPL IEFNEHSNPE DATA SEQUENCE XXXXXXXXXX XXEFYWTMWK LPLFDCKSPQ QVLDEVRECR SEYGDCYIRV DATA SEQUENCE AGFDNIKECQ TVSFIVHRPG R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 M N 0.881 120.484 119.600 0.006 0.000 2.219 3 M HA 0.511 4.991 4.480 0.000 0.000 0.353 3 M C -0.310 175.995 176.300 0.008 0.000 1.304 3 M CA 0.011 55.315 55.300 0.007 0.000 1.115 3 M CB 0.191 32.795 32.600 0.007 0.000 1.664 3 M HN 0.040 nan 8.290 nan 0.000 0.459 4 K N 2.039 122.445 120.400 0.010 0.000 2.143 4 K HA 0.355 4.675 4.320 0.000 0.000 0.272 4 K C -0.303 176.304 176.600 0.012 0.000 1.001 4 K CA -0.523 55.771 56.287 0.011 0.000 0.915 4 K CB 1.438 33.945 32.500 0.012 0.000 1.047 4 K HN 0.637 nan 8.250 nan 0.000 0.458 5 T N 2.885 117.445 114.554 0.011 0.000 2.814 5 T HA 0.077 4.428 4.350 0.000 0.000 0.297 5 T C -0.033 174.676 174.700 0.014 0.000 0.956 5 T CA -0.441 61.666 62.100 0.011 0.000 1.123 5 T CB 0.257 69.130 68.868 0.009 0.000 0.902 5 T HN 0.263 nan 8.240 nan 0.000 0.528 6 L N 6.849 128.083 121.223 0.018 0.000 2.462 6 L HA 0.293 4.633 4.340 0.000 0.000 0.272 6 L C -1.836 175.046 176.870 0.019 0.000 1.166 6 L CA -1.221 53.634 54.840 0.024 0.000 0.880 6 L CB 0.045 42.125 42.059 0.034 0.000 1.142 6 L HN 0.458 nan 8.230 nan 0.000 0.473 7 P HA 0.136 nan 4.420 nan 0.000 0.271 7 P C -1.349 175.955 177.300 0.007 0.000 1.218 7 P CA -0.276 62.830 63.100 0.009 0.000 0.780 7 P CB 0.324 32.027 31.700 0.005 0.000 0.901 8 K N 2.313 122.715 120.400 0.003 0.000 2.312 8 K HA 0.287 4.607 4.320 0.000 0.000 0.287 8 K C 0.060 176.653 176.600 -0.011 0.000 1.062 8 K CA -0.103 56.182 56.287 -0.003 0.000 0.934 8 K CB 0.876 33.375 32.500 -0.002 0.000 1.027 8 K HN 0.503 nan 8.250 nan 0.000 0.478 9 E N 3.101 123.284 120.200 -0.028 0.000 2.311 9 E HA 0.099 4.449 4.350 0.000 0.000 0.281 9 E C -1.242 175.307 176.600 -0.085 0.000 0.905 9 E CA -0.728 55.647 56.400 -0.043 0.000 0.778 9 E CB 1.735 31.402 29.700 -0.054 0.000 1.240 9 E HN 0.419 nan 8.360 nan 0.000 0.410 10 R N 2.963 123.410 120.500 -0.089 0.000 2.623 10 R HA 0.151 4.491 4.340 0.000 0.000 0.271 10 R C -0.319 175.751 176.300 -0.384 0.000 1.043 10 R CA 0.145 56.115 56.100 -0.216 0.000 1.083 10 R CB 0.449 30.633 30.300 -0.194 0.000 0.974 10 R HN 0.406 nan 8.270 nan 0.000 0.436 11 R N 3.001 123.174 120.500 -0.544 0.000 2.960 11 R HA 0.359 4.699 4.340 0.000 0.000 0.249 11 R C -0.601 175.167 176.300 -0.887 0.000 1.192 11 R CA -0.745 55.041 56.100 -0.522 0.000 1.035 11 R CB 0.448 30.649 30.300 -0.165 0.000 1.234 11 R HN 0.636 nan 8.270 nan 0.000 0.493 12 F N 0.471 120.465 119.950 0.074 0.000 2.671 12 F HA 0.250 4.777 4.527 0.000 0.000 0.384 12 F C 0.264 176.106 175.800 0.069 0.000 1.351 12 F CA -0.411 57.634 58.000 0.074 0.000 1.151 12 F CB 0.432 39.502 39.000 0.116 0.000 1.147 12 F HN 0.308 nan 8.300 nan 0.000 0.513 13 E N -0.676 119.607 120.200 0.138 0.000 3.221 13 E HA -0.211 4.140 4.350 0.000 0.000 0.267 13 E C -0.026 176.640 176.600 0.111 0.000 1.421 13 E CA 1.131 57.585 56.400 0.090 0.000 1.922 13 E CB -1.127 28.584 29.700 0.018 0.000 2.010 13 E HN 0.206 nan 8.360 nan 0.000 0.520 14 T N 1.299 115.846 114.554 -0.011 0.000 2.908 14 T HA 0.214 4.565 4.350 0.000 0.000 0.301 14 T C 0.650 175.307 174.700 -0.070 0.000 1.019 14 T CA 0.977 62.969 62.100 -0.180 0.000 1.152 14 T CB -0.200 68.391 68.868 -0.460 0.000 0.966 14 T HN 0.399 nan 8.240 nan 0.000 0.540 15 F N 0.415 120.442 119.950 0.127 0.000 2.619 15 F HA -0.268 4.259 4.527 0.000 0.000 0.425 15 F C 1.979 177.865 175.800 0.143 0.000 0.575 15 F CA 0.863 58.919 58.000 0.093 0.000 1.289 15 F CB -2.624 36.381 39.000 0.008 0.000 1.859 15 F HN 0.677 nan 8.300 nan 0.000 0.280 16 S N -1.289 114.629 115.700 0.363 0.000 2.607 16 S HA 0.031 4.501 4.470 0.000 0.000 0.224 16 S C 1.268 175.954 174.600 0.144 0.000 0.969 16 S CA 0.773 59.146 58.200 0.289 0.000 0.927 16 S CB -0.443 62.959 63.200 0.336 0.000 0.772 16 S HN 0.426 nan 8.310 nan 0.000 0.533 17 Y N 1.147 121.529 120.300 0.138 0.000 2.449 17 Y HA 0.497 5.047 4.550 0.000 0.000 0.254 17 Y C 0.802 176.751 175.900 0.082 0.000 1.140 17 Y CA -0.620 57.536 58.100 0.094 0.000 1.272 17 Y CB 0.175 38.675 38.460 0.067 0.000 1.114 17 Y HN 0.225 nan 8.280 nan 0.000 0.525 18 L N 2.355 123.702 121.223 0.205 0.000 2.399 18 L HA 0.291 4.632 4.340 0.000 0.000 0.266 18 L C -1.899 175.008 176.870 0.062 0.000 1.114 18 L CA -2.200 52.707 54.840 0.112 0.000 0.804 18 L CB 0.280 42.385 42.059 0.077 0.000 1.146 18 L HN -0.091 nan 8.230 nan 0.000 0.451 19 P HA 0.098 nan 4.420 nan 0.000 0.265 19 P C -2.492 174.808 177.300 -0.001 0.000 1.193 19 P CA -0.864 62.242 63.100 0.011 0.000 0.765 19 P CB -0.462 31.238 31.700 -0.001 0.000 0.823 20 P HA 0.008 nan 4.420 nan 0.000 0.263 20 P C -0.023 177.264 177.300 -0.021 0.000 1.175 20 P CA 0.401 63.506 63.100 0.009 0.000 0.761 20 P CB 0.227 31.933 31.700 0.011 0.000 0.794 21 L N 2.155 123.358 121.223 -0.033 0.000 2.462 21 L HA 0.082 4.422 4.340 0.000 0.000 0.272 21 L C 1.208 178.054 176.870 -0.041 0.000 1.166 21 L CA -0.272 54.518 54.840 -0.083 0.000 0.880 21 L CB -0.051 41.923 42.059 -0.141 0.000 1.142 21 L HN 0.495 nan 8.230 nan 0.000 0.473 22 S N 1.091 116.761 115.700 -0.050 0.000 2.580 22 S HA -0.011 4.459 4.470 0.000 0.000 0.266 22 S C 0.765 175.354 174.600 -0.019 0.000 1.354 22 S CA -0.716 57.467 58.200 -0.028 0.000 1.008 22 S CB 0.971 64.151 63.200 -0.033 0.000 0.898 22 S HN 0.609 nan 8.310 nan 0.000 0.555 23 D N 0.410 120.809 120.400 -0.001 0.000 2.264 23 D HA -0.041 4.599 4.640 0.000 0.000 0.208 23 D C 1.997 178.302 176.300 0.007 0.000 0.966 23 D CA 0.820 54.828 54.000 0.014 0.000 0.864 23 D CB -0.035 40.776 40.800 0.018 0.000 0.933 23 D HN 0.533 nan 8.370 nan 0.000 0.499 24 R N 0.208 120.703 120.500 -0.009 0.000 2.090 24 R HA -0.029 4.311 4.340 0.000 0.000 0.228 24 R C 2.262 178.541 176.300 -0.036 0.000 1.110 24 R CA 0.723 56.814 56.100 -0.015 0.000 0.973 24 R CB 0.031 30.320 30.300 -0.019 0.000 0.869 24 R HN 0.262 nan 8.270 nan 0.000 0.440 25 Q N 0.223 119.983 119.800 -0.067 0.000 2.123 25 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 25 Q C 2.106 178.015 176.000 -0.152 0.000 0.966 25 Q CA 0.964 56.688 55.803 -0.131 0.000 0.845 25 Q CB 0.096 28.730 28.738 -0.175 0.000 0.907 25 Q HN 0.345 nan 8.270 nan 0.000 0.439 26 I N 0.544 121.066 120.570 -0.079 0.000 2.226 26 I HA -0.280 3.890 4.170 0.000 0.000 0.245 26 I C 2.294 178.461 176.117 0.083 0.000 1.100 26 I CA 1.062 62.370 61.300 0.012 0.000 1.374 26 I CB -0.314 37.759 38.000 0.122 0.000 1.057 26 I HN 0.167 nan 8.210 nan 0.000 0.413 27 A N 0.487 123.340 122.820 0.055 0.000 1.968 27 A HA -0.001 4.319 4.320 0.000 0.000 0.217 27 A C 2.504 180.129 177.584 0.067 0.000 1.169 27 A CA 1.374 53.455 52.037 0.073 0.000 0.638 27 A CB -0.557 18.473 19.000 0.049 0.000 0.812 27 A HN 0.416 nan 8.150 nan 0.000 0.446 28 A N -1.048 121.785 122.820 0.022 0.000 1.969 28 A HA -0.135 4.185 4.320 0.000 0.000 0.218 28 A C 2.095 179.717 177.584 0.063 0.000 1.169 28 A CA 1.521 53.568 52.037 0.018 0.000 0.635 28 A CB -0.330 18.645 19.000 -0.042 0.000 0.810 28 A HN 0.450 nan 8.150 nan 0.000 0.445 29 Q N -0.345 119.484 119.800 0.047 0.000 2.123 29 Q HA 0.030 4.370 4.340 0.000 0.000 0.199 29 Q C 2.038 178.241 176.000 0.338 0.000 0.966 29 Q CA 1.086 56.981 55.803 0.153 0.000 0.845 29 Q CB -0.346 28.378 28.738 -0.024 0.000 0.907 29 Q HN 0.778 nan 8.270 nan 0.000 0.439 30 I N 0.608 121.351 120.570 0.288 0.000 2.439 30 I HA -0.210 3.960 4.170 0.000 0.000 0.251 30 I C 2.061 178.287 176.117 0.182 0.000 1.139 30 I CA 0.822 62.276 61.300 0.257 0.000 1.438 30 I CB -0.124 38.000 38.000 0.206 0.000 1.085 30 I HN 0.210 nan 8.210 nan 0.000 0.427 31 E N 0.247 120.538 120.200 0.152 0.000 2.051 31 E HA -0.283 4.067 4.350 0.000 0.000 0.192 31 E C 2.087 178.752 176.600 0.108 0.000 0.991 31 E CA 1.545 58.008 56.400 0.106 0.000 0.799 31 E CB -0.244 29.509 29.700 0.088 0.000 0.748 31 E HN 0.461 nan 8.360 nan 0.000 0.449 32 Y N 1.215 121.545 120.300 0.050 0.000 2.114 32 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 32 Y C 2.161 178.063 175.900 0.003 0.000 1.165 32 Y CA 1.803 59.925 58.100 0.037 0.000 1.148 32 Y CB -0.220 38.294 38.460 0.090 0.000 0.972 32 Y HN -0.013 nan 8.280 nan 0.000 0.504 33 M N -0.564 119.084 119.600 0.079 0.000 2.082 33 M HA -0.310 4.170 4.480 0.000 0.000 0.258 33 M C 2.025 178.202 176.300 -0.205 0.000 1.071 33 M CA 1.936 57.245 55.300 0.015 0.000 1.103 33 M CB -0.586 32.156 32.600 0.237 0.000 1.307 33 M HN 0.283 nan 8.290 nan 0.000 0.409 34 I N 0.112 120.634 120.570 -0.080 0.000 2.151 34 I HA -0.275 3.895 4.170 0.000 0.000 0.243 34 I C 2.362 178.370 176.117 -0.182 0.000 1.080 34 I CA 1.708 62.956 61.300 -0.088 0.000 1.339 34 I CB -1.596 36.394 38.000 -0.016 0.000 1.039 34 I HN 0.385 nan 8.210 nan 0.000 0.409 35 E N 0.452 120.523 120.200 -0.214 0.000 2.072 35 E HA -0.196 4.154 4.350 0.000 0.000 0.191 35 E C 2.120 178.486 176.600 -0.391 0.000 0.985 35 E CA 0.890 57.148 56.400 -0.237 0.000 0.801 35 E CB -0.116 29.475 29.700 -0.181 0.000 0.750 35 E HN 0.508 nan 8.360 nan 0.000 0.452 36 Q N -0.729 118.660 119.800 -0.685 0.000 2.369 36 Q HA -0.028 4.312 4.340 0.000 0.000 0.206 36 Q C 1.330 176.785 176.000 -0.908 0.000 0.963 36 Q CA 1.016 56.222 55.803 -0.995 0.000 0.894 36 Q CB 0.275 27.916 28.738 -1.829 0.000 0.965 36 Q HN 0.482 nan 8.270 nan 0.000 0.475 37 G N -0.104 108.311 108.800 -0.641 0.000 2.157 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 37 G C -0.226 174.462 174.900 -0.352 0.000 0.982 37 G CA -0.153 44.716 45.100 -0.384 0.000 0.650 37 G HN 0.172 nan 8.290 nan 0.000 0.527 38 F N 1.265 121.068 119.950 -0.245 0.000 2.459 38 F HA 0.539 5.066 4.527 0.000 0.000 0.346 38 F C 1.170 176.793 175.800 -0.294 0.000 1.128 38 F CA -1.042 56.807 58.000 -0.252 0.000 1.268 38 F CB 0.240 39.181 39.000 -0.098 0.000 1.161 38 F HN 0.149 nan 8.300 nan 0.000 0.583 39 H N 1.667 120.939 119.070 0.336 0.000 2.552 39 H HA 0.323 4.879 4.556 0.000 0.000 0.311 39 H C -2.315 173.088 175.328 0.125 0.000 1.071 39 H CA -1.844 54.321 56.048 0.195 0.000 1.307 39 H CB 0.454 30.332 29.762 0.193 0.000 1.416 39 H HN 0.254 nan 8.280 nan 0.000 0.464 40 P HA 0.044 nan 4.420 nan 0.000 0.271 40 P C -1.025 176.295 177.300 0.033 0.000 1.216 40 P CA -0.360 62.800 63.100 0.100 0.000 0.776 40 P CB 0.752 32.509 31.700 0.096 0.000 0.881 41 L N 3.866 125.110 121.223 0.035 0.000 2.464 41 L HA 0.541 4.881 4.340 0.000 0.000 0.266 41 L C -1.543 175.364 176.870 0.062 0.000 0.965 41 L CA -0.536 54.318 54.840 0.023 0.000 0.833 41 L CB 1.562 43.620 42.059 -0.002 0.000 1.296 41 L HN 0.110 nan 8.230 nan 0.000 0.405 42 I N 3.982 124.637 120.570 0.143 0.000 2.336 42 I HA 0.477 4.647 4.170 0.000 0.000 0.292 42 I C -0.166 176.116 176.117 0.275 0.000 0.991 42 I CA 0.129 61.539 61.300 0.183 0.000 1.227 42 I CB 1.469 39.590 38.000 0.202 0.000 1.366 42 I HN 0.602 nan 8.210 nan 0.000 0.466 43 E N 6.042 126.399 120.200 0.260 0.000 2.288 43 E HA 0.655 5.005 4.350 0.000 0.000 0.268 43 E C -1.374 175.527 176.600 0.501 0.000 0.885 43 E CA -0.777 55.816 56.400 0.323 0.000 0.767 43 E CB 2.567 32.428 29.700 0.268 0.000 1.220 43 E HN 0.396 nan 8.360 nan 0.000 0.427 44 F N -0.205 119.915 119.950 0.283 0.000 2.588 44 F HA 0.732 5.259 4.527 0.000 0.000 0.314 44 F C -0.855 174.845 175.800 -0.167 0.000 1.069 44 F CA -0.991 57.078 58.000 0.114 0.000 0.931 44 F CB 1.558 40.511 39.000 -0.080 0.000 1.260 44 F HN 0.233 nan 8.300 nan 0.000 0.465 45 N N 0.944 119.380 118.700 -0.440 0.000 2.367 45 N HA 0.253 4.993 4.740 0.000 0.000 0.278 45 N C -0.078 175.213 175.510 -0.366 0.000 1.117 45 N CA -0.506 52.099 53.050 -0.742 0.000 0.867 45 N CB 2.214 39.608 38.487 -1.822 0.000 1.649 45 N HN 0.735 nan 8.380 nan 0.000 0.479 46 E N 0.373 120.380 120.200 -0.323 0.000 2.204 46 E HA -0.001 4.349 4.350 0.000 0.000 0.194 46 E C -0.275 176.073 176.600 -0.421 0.000 0.989 46 E CA 1.522 57.709 56.400 -0.356 0.000 0.824 46 E CB -0.095 29.293 29.700 -0.521 0.000 0.756 46 E HN 0.586 nan 8.360 nan 0.000 0.477 47 H N -2.131 116.895 119.070 -0.074 0.000 2.855 47 H HA 0.487 5.043 4.556 0.000 0.000 0.363 47 H C -0.870 174.282 175.328 -0.295 0.000 1.185 47 H CA -0.871 55.146 56.048 -0.051 0.000 1.174 47 H CB 1.974 31.705 29.762 -0.051 0.000 1.857 47 H HN -0.161 nan 8.280 nan 0.000 0.565 48 S N 1.057 116.672 115.700 -0.142 0.000 2.150 48 S HA 0.274 4.745 4.470 0.000 0.000 0.171 48 S C -1.230 173.387 174.600 0.027 0.000 1.620 48 S CA -0.731 57.407 58.200 -0.104 0.000 1.190 48 S CB -1.069 61.951 63.200 -0.299 0.000 1.102 48 S HN 0.594 nan 8.310 nan 0.000 0.464 49 N N 4.265 123.007 118.700 0.070 0.000 2.422 49 N HA 0.307 5.047 4.740 0.000 0.000 0.266 49 N C -1.659 173.870 175.510 0.032 0.000 1.007 49 N CA -1.809 51.252 53.050 0.019 0.000 0.941 49 N CB 1.363 39.843 38.487 -0.012 0.000 1.115 49 N HN 0.352 nan 8.380 nan 0.000 0.492 50 P HA -0.109 nan 4.420 nan 0.000 0.222 50 P C -0.266 176.995 177.300 -0.065 0.000 1.147 50 P CA 1.164 64.250 63.100 -0.024 0.000 0.790 50 P CB 0.394 32.069 31.700 -0.043 0.000 0.780 65 F N 0.183 120.019 119.950 -0.189 0.000 2.387 65 F HA 0.146 4.673 4.527 0.000 0.000 0.294 65 F C 0.658 176.114 175.800 -0.572 0.000 1.093 65 F CA 0.584 58.296 58.000 -0.479 0.000 1.420 65 F CB 0.119 38.632 39.000 -0.811 0.000 1.086 65 F HN 0.333 nan 8.300 nan 0.000 0.531 66 Y N -1.154 119.332 120.300 0.309 0.000 2.335 66 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 66 Y C -0.365 175.747 175.900 0.355 0.000 0.977 66 Y CA -1.825 56.430 58.100 0.259 0.000 1.114 66 Y CB 0.399 38.955 38.460 0.160 0.000 1.182 66 Y HN -0.152 nan 8.280 nan 0.000 0.463 67 W N 0.911 122.267 121.300 0.093 0.000 2.367 67 W HA 0.561 5.221 4.660 0.000 0.000 0.369 67 W C -0.202 176.239 176.519 -0.131 0.000 1.276 67 W CA -1.209 56.110 57.345 -0.043 0.000 1.415 67 W CB 0.651 30.076 29.460 -0.057 0.000 1.306 67 W HN 0.216 nan 8.180 nan 0.000 0.669 68 T N 2.221 116.634 114.554 -0.235 0.000 2.806 68 T HA 0.330 4.680 4.350 0.000 0.000 0.290 68 T C -0.037 174.422 174.700 -0.402 0.000 0.966 68 T CA -0.605 61.217 62.100 -0.463 0.000 1.060 68 T CB 0.611 68.924 68.868 -0.925 0.000 0.927 68 T HN 0.241 nan 8.240 nan 0.000 0.485 69 M N 4.134 123.662 119.600 -0.119 0.000 2.219 69 M HA 0.193 4.673 4.480 0.000 0.000 0.353 69 M C -0.458 175.983 176.300 0.236 0.000 1.304 69 M CA -0.389 54.943 55.300 0.052 0.000 1.115 69 M CB 0.530 33.142 32.600 0.020 0.000 1.664 69 M HN 0.701 nan 8.290 nan 0.000 0.459 70 W N 8.794 130.211 121.300 0.196 0.000 2.387 70 W HA 0.214 4.874 4.660 0.000 0.000 0.310 70 W C -0.167 176.426 176.519 0.124 0.000 1.181 70 W CA -0.309 57.194 57.345 0.262 0.000 1.333 70 W CB 0.453 30.069 29.460 0.259 0.000 1.286 70 W HN 0.894 nan 8.180 nan 0.000 0.455 71 K N 1.759 121.908 120.400 -0.419 0.000 1.751 71 K HA -0.309 4.011 4.320 0.000 0.000 0.134 71 K C -0.264 176.251 176.600 -0.141 0.000 1.167 71 K CA 1.545 57.613 56.287 -0.365 0.000 0.330 71 K CB -1.378 30.829 32.500 -0.489 0.000 0.663 71 K HN 0.528 nan 8.250 nan 0.000 0.817 72 L N 0.930 122.088 121.223 -0.108 0.000 2.283 72 L HA 0.501 4.841 4.340 0.000 0.000 0.259 72 L C -2.422 174.356 176.870 -0.153 0.000 1.027 72 L CA -2.317 52.474 54.840 -0.081 0.000 0.828 72 L CB 1.787 43.833 42.059 -0.021 0.000 1.380 72 L HN 0.318 nan 8.230 nan 0.000 0.425 73 P HA 0.048 nan 4.420 nan 0.000 0.268 73 P C -0.733 176.175 177.300 -0.653 0.000 1.205 73 P CA -0.327 62.420 63.100 -0.589 0.000 0.771 73 P CB 0.345 31.423 31.700 -1.037 0.000 0.858 74 L N 3.764 124.788 121.223 -0.331 0.000 2.384 74 L HA 0.163 4.503 4.340 0.000 0.000 0.258 74 L C 0.894 177.730 176.870 -0.056 0.000 1.266 74 L CA 0.568 55.334 54.840 -0.123 0.000 1.162 74 L CB -1.622 40.443 42.059 0.011 0.000 1.375 74 L HN 0.324 nan 8.230 nan 0.000 0.420 75 F N 0.327 120.318 119.950 0.068 0.000 2.128 75 F HA -0.057 4.471 4.527 0.000 0.000 0.295 75 F C 1.827 177.706 175.800 0.132 0.000 1.100 75 F CA 1.014 59.032 58.000 0.029 0.000 1.260 75 F CB -0.585 38.330 39.000 -0.142 0.000 1.009 75 F HN 0.462 nan 8.300 nan 0.000 0.476 76 D N 0.030 120.589 120.400 0.265 0.000 2.522 76 D HA 0.440 5.080 4.640 0.000 0.000 0.218 76 D C -0.698 175.685 176.300 0.138 0.000 1.149 76 D CA -0.140 53.967 54.000 0.179 0.000 0.981 76 D CB -0.169 40.707 40.800 0.128 0.000 1.041 76 D HN 0.294 nan 8.370 nan 0.000 0.518 77 C N 1.712 121.099 119.300 0.146 0.000 2.442 77 C HA 0.828 5.288 4.460 0.000 0.000 0.335 77 C C 0.335 175.377 174.990 0.085 0.000 1.134 77 C CA -0.033 59.050 59.018 0.107 0.000 1.344 77 C CB 0.305 28.110 27.740 0.108 0.000 1.956 77 C HN 0.734 nan 8.230 nan 0.000 0.438 78 K N 2.331 122.771 120.400 0.065 0.000 3.163 78 K HA 0.744 5.064 4.320 0.000 0.000 0.186 78 K C -0.276 176.350 176.600 0.043 0.000 1.111 78 K CA 0.503 56.818 56.287 0.046 0.000 0.918 78 K CB 0.650 33.174 32.500 0.039 0.000 1.059 78 K HN 1.599 nan 8.250 nan 0.000 0.558 79 S N 1.268 116.998 115.700 0.050 0.000 2.277 79 S HA 0.540 5.010 4.470 0.000 0.000 0.230 79 S C -2.092 172.543 174.600 0.059 0.000 0.893 79 S CA -0.659 57.570 58.200 0.049 0.000 1.044 79 S CB 1.082 64.310 63.200 0.048 0.000 1.252 79 S HN -0.030 nan 8.310 nan 0.000 0.393 80 P HA -0.191 nan 4.420 nan 0.000 0.217 80 P C 1.642 178.983 177.300 0.068 0.000 1.148 80 P CA 1.169 64.312 63.100 0.072 0.000 0.828 80 P CB 0.447 32.188 31.700 0.069 0.000 0.783 81 Q N -0.156 119.677 119.800 0.056 0.000 2.167 81 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 81 Q C 2.269 178.302 176.000 0.055 0.000 0.970 81 Q CA 1.579 57.412 55.803 0.050 0.000 0.855 81 Q CB -0.906 27.857 28.738 0.040 0.000 0.911 81 Q HN 0.253 nan 8.270 nan 0.000 0.438 82 Q N -0.821 119.015 119.800 0.060 0.000 2.096 82 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 82 Q C 1.826 177.873 176.000 0.080 0.000 0.982 82 Q CA 1.886 57.730 55.803 0.068 0.000 0.850 82 Q CB 0.069 28.848 28.738 0.068 0.000 0.901 82 Q HN 0.365 nan 8.270 nan 0.000 0.422 83 V N 0.968 120.931 119.914 0.082 0.000 2.295 83 V HA -0.281 3.840 4.120 0.000 0.000 0.246 83 V C 2.342 178.481 176.094 0.075 0.000 1.049 83 V CA 1.563 63.916 62.300 0.089 0.000 1.024 83 V CB -0.539 31.342 31.823 0.096 0.000 0.648 83 V HN 0.398 nan 8.190 nan 0.000 0.447 84 L N -0.128 121.136 121.223 0.068 0.000 2.191 84 L HA -0.179 4.161 4.340 0.000 0.000 0.212 84 L C 2.319 179.207 176.870 0.030 0.000 1.103 84 L CA 1.317 56.188 54.840 0.051 0.000 0.769 84 L CB -0.607 41.483 42.059 0.053 0.000 0.908 84 L HN 0.379 nan 8.230 nan 0.000 0.438 85 D N -0.409 120.017 120.400 0.043 0.000 2.144 85 D HA -0.147 4.493 4.640 0.000 0.000 0.200 85 D C 2.159 178.487 176.300 0.046 0.000 0.978 85 D CA 0.884 54.908 54.000 0.040 0.000 0.833 85 D CB 0.044 40.878 40.800 0.056 0.000 0.961 85 D HN 0.254 nan 8.370 nan 0.000 0.470 86 E N 0.534 120.783 120.200 0.082 0.000 2.106 86 E HA -0.072 4.278 4.350 0.000 0.000 0.192 86 E C 2.439 178.970 176.600 -0.115 0.000 0.984 86 E CA 0.222 56.702 56.400 0.133 0.000 0.806 86 E CB -0.212 29.644 29.700 0.260 0.000 0.750 86 E HN 0.146 nan 8.360 nan 0.000 0.458 87 V N 1.389 121.245 119.914 -0.098 0.000 2.343 87 V HA -0.247 3.873 4.120 0.000 0.000 0.247 87 V C 2.407 178.367 176.094 -0.223 0.000 1.051 87 V CA 1.735 63.932 62.300 -0.172 0.000 1.036 87 V CB -0.429 31.361 31.823 -0.055 0.000 0.654 87 V HN 0.180 nan 8.190 nan 0.000 0.451 88 R N -0.203 120.214 120.500 -0.138 0.000 2.073 88 R HA -0.203 4.137 4.340 0.000 0.000 0.234 88 R C 2.415 178.601 176.300 -0.190 0.000 1.134 88 R CA 1.852 57.870 56.100 -0.137 0.000 0.952 88 R CB -0.325 29.936 30.300 -0.066 0.000 0.850 88 R HN 0.598 nan 8.270 nan 0.000 0.433 89 E N 0.145 120.244 120.200 -0.168 0.000 2.106 89 E HA -0.214 4.137 4.350 0.000 0.000 0.192 89 E C 2.003 178.339 176.600 -0.441 0.000 0.984 89 E CA 1.125 57.439 56.400 -0.143 0.000 0.806 89 E CB -0.037 29.724 29.700 0.102 0.000 0.750 89 E HN 0.345 nan 8.360 nan 0.000 0.458 90 C N 0.844 119.605 119.300 -0.898 0.000 2.446 90 C HA 0.010 4.470 4.460 0.000 0.000 0.277 90 C C 2.790 177.378 174.990 -0.671 0.000 1.275 90 C CA 0.705 58.885 59.018 -1.396 0.000 1.727 90 C CB -0.962 25.853 27.740 -1.542 0.000 2.010 90 C HN 0.392 nan 8.230 nan 0.000 0.486 91 R N 0.470 120.660 120.500 -0.516 0.000 2.152 91 R HA -0.077 4.263 4.340 0.000 0.000 0.232 91 R C 2.193 178.260 176.300 -0.388 0.000 1.117 91 R CA 1.692 57.494 56.100 -0.496 0.000 0.981 91 R CB -0.279 29.713 30.300 -0.513 0.000 0.870 91 R HN 0.577 nan 8.270 nan 0.000 0.451 92 S N 0.456 115.965 115.700 -0.318 0.000 2.368 92 S HA -0.127 4.343 4.470 0.000 0.000 0.224 92 S C 1.650 176.087 174.600 -0.272 0.000 1.029 92 S CA 1.209 59.267 58.200 -0.236 0.000 0.988 92 S CB -0.068 63.032 63.200 -0.167 0.000 0.838 92 S HN 0.421 nan 8.310 nan 0.000 0.462 93 E N -0.722 119.264 120.200 -0.357 0.000 2.299 93 E HA 0.021 4.371 4.350 0.000 0.000 0.193 93 E C -0.456 175.615 176.600 -0.882 0.000 0.998 93 E CA 0.549 56.621 56.400 -0.546 0.000 0.851 93 E CB 0.275 29.692 29.700 -0.472 0.000 0.795 93 E HN 0.524 nan 8.360 nan 0.000 0.492 94 Y N -1.494 118.611 120.300 -0.326 0.000 2.558 94 Y HA 0.323 4.874 4.550 0.000 0.000 0.316 94 Y C 0.952 176.709 175.900 -0.238 0.000 0.967 94 Y CA -0.477 57.440 58.100 -0.305 0.000 1.126 94 Y CB 1.012 39.155 38.460 -0.529 0.000 1.155 94 Y HN -0.002 nan 8.280 nan 0.000 0.628 95 G N -0.128 108.597 108.800 -0.125 0.000 2.572 95 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 95 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 95 G C 1.207 176.182 174.900 0.124 0.000 1.133 95 G CA 0.870 45.933 45.100 -0.061 0.000 0.791 95 G HN 0.533 nan 8.290 nan 0.000 0.538 96 D N -0.494 119.929 120.400 0.039 0.000 2.363 96 D HA 0.019 4.659 4.640 0.000 0.000 0.226 96 D C 0.534 176.833 176.300 -0.003 0.000 1.020 96 D CA -0.081 53.928 54.000 0.015 0.000 0.892 96 D CB -0.344 40.462 40.800 0.010 0.000 0.900 96 D HN 0.136 nan 8.370 nan 0.000 0.531 97 C N -0.002 119.330 119.300 0.054 0.000 2.719 97 C HA 0.446 4.907 4.460 0.000 0.000 0.327 97 C C -0.450 174.540 174.990 0.001 0.000 1.238 97 C CA -1.013 58.028 59.018 0.040 0.000 1.727 97 C CB 0.936 28.779 27.740 0.172 0.000 2.256 97 C HN 0.153 nan 8.230 nan 0.000 0.489 98 Y N 1.505 121.807 120.300 0.002 0.000 2.359 98 Y HA 0.516 5.066 4.550 0.000 0.000 0.330 98 Y C 0.552 176.595 175.900 0.239 0.000 1.143 98 Y CA 0.360 58.502 58.100 0.070 0.000 1.318 98 Y CB 0.249 38.713 38.460 0.007 0.000 1.234 98 Y HN 0.331 nan 8.280 nan 0.000 0.522 99 I N 4.351 125.194 120.570 0.454 0.000 2.509 99 I HA 0.521 4.691 4.170 0.000 0.000 0.293 99 I C -0.459 175.878 176.117 0.366 0.000 1.020 99 I CA -1.000 60.543 61.300 0.405 0.000 1.088 99 I CB 2.090 40.209 38.000 0.199 0.000 1.267 99 I HN 0.484 nan 8.210 nan 0.000 0.430 100 R N 5.185 125.864 120.500 0.297 0.000 2.621 100 R HA 0.669 5.009 4.340 0.000 0.000 0.284 100 R C -2.033 174.214 176.300 -0.088 0.000 0.998 100 R CA -0.514 55.619 56.100 0.056 0.000 0.895 100 R CB 2.402 32.628 30.300 -0.122 0.000 1.195 100 R HN 0.457 nan 8.270 nan 0.000 0.450 101 V N 3.154 122.868 119.914 -0.333 0.000 2.407 101 V HA 0.665 4.786 4.120 0.000 0.000 0.278 101 V C -0.034 175.806 176.094 -0.423 0.000 1.037 101 V CA -0.499 61.570 62.300 -0.385 0.000 0.900 101 V CB 1.237 32.741 31.823 -0.532 0.000 0.983 101 V HN 0.882 nan 8.190 nan 0.000 0.459 102 A N 3.613 126.324 122.820 -0.182 0.000 2.386 102 A HA 0.898 5.219 4.320 0.000 0.000 0.311 102 A C 0.064 177.654 177.584 0.010 0.000 1.068 102 A CA -0.259 51.716 52.037 -0.103 0.000 0.743 102 A CB 1.749 20.710 19.000 -0.065 0.000 1.258 102 A HN 1.012 nan 8.150 nan 0.000 0.429 103 G N -0.127 108.691 108.800 0.031 0.000 2.388 103 G HA2 0.570 4.531 3.960 0.000 0.000 0.330 103 G HA3 0.570 4.531 3.960 0.000 0.000 0.330 103 G C -1.351 173.548 174.900 -0.002 0.000 1.142 103 G CA -0.338 44.813 45.100 0.085 0.000 0.908 103 G HN 0.570 nan 8.290 nan 0.000 0.473 104 F N 1.825 121.760 119.950 -0.024 0.000 2.477 104 F HA 0.358 4.885 4.527 0.000 0.000 0.335 104 F C -0.503 175.315 175.800 0.031 0.000 1.130 104 F CA -1.064 56.925 58.000 -0.019 0.000 0.948 104 F CB 2.182 41.246 39.000 0.106 0.000 1.154 104 F HN 0.360 nan 8.300 nan 0.000 0.439 105 D N 3.860 123.966 120.400 -0.490 0.000 2.339 105 D HA 0.083 4.723 4.640 0.000 0.000 0.241 105 D C 0.631 176.882 176.300 -0.082 0.000 1.183 105 D CA -0.105 53.797 54.000 -0.164 0.000 0.859 105 D CB 0.592 41.226 40.800 -0.277 0.000 1.067 105 D HN 0.752 nan 8.370 nan 0.000 0.484 106 N N 3.662 122.539 118.700 0.295 0.000 2.422 106 N HA -0.075 4.666 4.740 0.000 0.000 0.181 106 N C 1.039 176.670 175.510 0.201 0.000 1.080 106 N CA 0.065 53.346 53.050 0.386 0.000 0.893 106 N CB 0.244 39.011 38.487 0.467 0.000 0.973 106 N HN 0.229 nan 8.380 nan 0.000 0.456 107 I N 1.464 122.115 120.570 0.134 0.000 2.277 107 I HA -0.069 4.101 4.170 0.000 0.000 0.243 107 I C 1.877 178.019 176.117 0.042 0.000 1.094 107 I CA 1.162 62.512 61.300 0.084 0.000 1.393 107 I CB -0.724 37.321 38.000 0.075 0.000 1.078 107 I HN 0.208 nan 8.210 nan 0.000 0.417 108 K N 0.480 120.881 120.400 0.001 0.000 2.426 108 K HA -0.015 4.305 4.320 0.000 0.000 0.193 108 K C 0.278 176.836 176.600 -0.070 0.000 1.028 108 K CA 0.009 56.272 56.287 -0.039 0.000 1.047 108 K CB 0.167 32.625 32.500 -0.069 0.000 0.821 108 K HN 0.212 nan 8.250 nan 0.000 0.513 109 E N 0.686 120.847 120.200 -0.064 0.000 2.269 109 E HA -0.265 4.085 4.350 0.000 0.000 0.223 109 E C -1.371 175.053 176.600 -0.292 0.000 1.244 109 E CA -0.007 56.361 56.400 -0.054 0.000 0.713 109 E CB -1.068 28.716 29.700 0.140 0.000 1.178 109 E HN 0.272 nan 8.360 nan 0.000 0.370 110 C N 0.785 119.728 119.300 -0.595 0.000 2.712 110 C HA 0.351 4.812 4.460 0.000 0.000 0.308 110 C C -0.094 174.357 174.990 -0.899 0.000 1.201 110 C CA -0.596 58.065 59.018 -0.594 0.000 1.554 110 C CB 1.769 29.321 27.740 -0.313 0.000 2.117 110 C HN 0.627 nan 8.230 nan 0.000 0.480 111 Q N 1.798 121.239 119.800 -0.599 0.000 2.262 111 Q HA 0.163 4.503 4.340 0.000 0.000 0.272 111 Q C 1.023 176.803 176.000 -0.368 0.000 1.076 111 Q CA 0.686 56.262 55.803 -0.378 0.000 0.905 111 Q CB 0.889 29.577 28.738 -0.083 0.000 1.182 111 Q HN 0.932 nan 8.270 nan 0.000 0.390 112 T N -0.106 114.157 114.554 -0.486 0.000 3.040 112 T HA 0.197 4.547 4.350 0.000 0.000 0.252 112 T C 0.463 175.021 174.700 -0.236 0.000 1.064 112 T CA 0.079 61.882 62.100 -0.495 0.000 1.110 112 T CB 0.416 68.607 68.868 -1.128 0.000 0.921 112 T HN 0.287 nan 8.240 nan 0.000 0.480 113 V N 0.324 120.148 119.914 -0.151 0.000 2.914 113 V HA 0.812 4.932 4.120 0.000 0.000 0.314 113 V C -0.644 175.437 176.094 -0.022 0.000 1.084 113 V CA -0.881 61.443 62.300 0.039 0.000 0.963 113 V CB 1.866 33.839 31.823 0.250 0.000 1.025 113 V HN 0.276 nan 8.190 nan 0.000 0.432 114 S N 2.802 118.510 115.700 0.013 0.000 2.561 114 S HA 0.726 5.197 4.470 0.000 0.000 0.292 114 S C -1.397 173.224 174.600 0.035 0.000 1.107 114 S CA -0.548 57.590 58.200 -0.103 0.000 0.969 114 S CB 0.555 63.670 63.200 -0.143 0.000 1.150 114 S HN 1.053 nan 8.310 nan 0.000 0.451 115 F N 2.765 122.727 119.950 0.020 0.000 2.641 115 F HA 0.688 5.216 4.527 0.000 0.000 0.308 115 F C -0.907 174.962 175.800 0.115 0.000 1.105 115 F CA -1.405 56.653 58.000 0.096 0.000 0.964 115 F CB 0.617 39.794 39.000 0.295 0.000 1.294 115 F HN 0.220 nan 8.300 nan 0.000 0.442 116 I N 3.536 124.280 120.570 0.289 0.000 2.533 116 I HA 0.097 4.267 4.170 0.000 0.000 0.284 116 I C 1.164 177.462 176.117 0.302 0.000 1.109 116 I CA -0.212 61.230 61.300 0.236 0.000 1.412 116 I CB 1.374 39.490 38.000 0.193 0.000 1.396 116 I HN 0.845 nan 8.210 nan 0.000 0.543 117 V N 3.016 123.074 119.914 0.240 0.000 3.661 117 V HA 0.266 4.386 4.120 0.000 0.000 0.271 117 V C 0.538 176.760 176.094 0.215 0.000 1.315 117 V CA 0.352 62.800 62.300 0.247 0.000 1.072 117 V CB -0.383 31.564 31.823 0.206 0.000 0.830 117 V HN 0.841 nan 8.190 nan 0.000 0.443 118 H N 1.142 120.249 119.070 0.063 0.000 3.099 118 H HA 0.529 5.085 4.556 0.000 0.000 0.342 118 H C -1.098 174.184 175.328 -0.077 0.000 1.054 118 H CA -0.542 55.498 56.048 -0.015 0.000 1.328 118 H CB 2.084 31.828 29.762 -0.031 0.000 1.876 118 H HN 0.317 nan 8.280 nan 0.000 0.495 119 R N 4.390 124.510 120.500 -0.633 0.000 2.536 119 R HA 0.328 4.668 4.340 0.000 0.000 0.279 119 R C -2.274 173.402 176.300 -1.041 0.000 1.001 119 R CA -1.786 53.833 56.100 -0.801 0.000 1.027 119 R CB 1.206 31.174 30.300 -0.553 0.000 1.096 119 R HN 0.438 nan 8.270 nan 0.000 0.502 120 P HA -0.035 nan 4.420 nan 0.000 0.270 120 P C -0.159 176.941 177.300 -0.333 0.000 1.223 120 P CA -0.200 62.602 63.100 -0.497 0.000 0.785 120 P CB 0.402 31.842 31.700 -0.433 0.000 0.923 121 G N 1.936 110.644 108.800 -0.153 0.000 2.255 121 G HA2 0.186 4.146 3.960 0.000 0.000 0.267 121 G HA3 0.186 4.146 3.960 0.000 0.000 0.267 121 G C 0.351 175.200 174.900 -0.085 0.000 1.177 121 G CA 0.481 45.524 45.100 -0.094 0.000 1.027 121 G HN 0.786 nan 8.290 nan 0.000 0.437 122 R N 0.000 120.450 120.500 -0.083 0.000 2.786 122 R HA 0.000 4.340 4.340 0.000 0.000 0.208 122 R CA 0.000 56.070 56.100 -0.051 0.000 0.921 122 R CB 0.000 30.284 30.300 -0.028 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535