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 3kuy_1_H DATA FIRST_RESID 28 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.593 176.600 -0.011 0.000 0.988 28 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 28 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 29 T N 2.235 116.782 114.554 -0.011 0.000 2.940 29 T HA 0.159 4.510 4.350 0.001 0.000 0.309 29 T C -0.162 174.529 174.700 -0.016 0.000 1.056 29 T CA 0.096 62.188 62.100 -0.013 0.000 1.137 29 T CB 0.362 69.223 68.868 -0.012 0.000 0.976 29 T HN 0.125 nan 8.240 nan 0.000 0.547 30 R N 3.091 123.580 120.500 -0.018 0.000 2.590 30 R HA 0.191 4.532 4.340 0.001 0.000 0.274 30 R C 0.137 176.422 176.300 -0.025 0.000 1.061 30 R CA -0.269 55.817 56.100 -0.022 0.000 1.081 30 R CB 0.374 30.659 30.300 -0.024 0.000 0.984 30 R HN 0.323 nan 8.270 nan 0.000 0.448 31 K N 3.366 123.751 120.400 -0.026 0.000 2.414 31 K HA 0.137 4.457 4.320 0.001 0.000 0.251 31 K C -0.564 176.014 176.600 -0.037 0.000 1.037 31 K CA -0.206 56.064 56.287 -0.028 0.000 0.980 31 K CB 0.968 33.457 32.500 -0.019 0.000 1.280 31 K HN 0.578 nan 8.250 nan 0.000 0.451 32 E N 0.720 120.885 120.200 -0.057 0.000 2.390 32 E HA 0.143 4.494 4.350 0.001 0.000 0.261 32 E C -0.344 176.194 176.600 -0.103 0.000 1.076 32 E CA 0.081 56.429 56.400 -0.085 0.000 0.905 32 E CB 1.116 30.741 29.700 -0.124 0.000 0.984 32 E HN 0.369 nan 8.360 nan 0.000 0.427 33 S N 0.996 116.626 115.700 -0.118 0.000 2.565 33 S HA 0.179 4.650 4.470 0.001 0.000 0.274 33 S C -0.906 173.664 174.600 -0.051 0.000 1.144 33 S CA -0.652 57.506 58.200 -0.071 0.000 0.849 33 S CB 0.348 63.561 63.200 0.021 0.000 1.103 33 S HN 0.525 nan 8.310 nan 0.000 0.455 34 Y N 2.279 122.653 120.300 0.123 0.000 2.529 34 Y HA 0.217 4.768 4.550 0.001 0.000 0.290 34 Y C 2.335 178.422 175.900 0.311 0.000 1.177 34 Y CA 0.572 58.811 58.100 0.232 0.000 1.305 34 Y CB -0.354 38.172 38.460 0.110 0.000 1.047 34 Y HN 0.806 nan 8.280 nan 0.000 0.522 35 A N 1.299 124.293 122.820 0.290 0.000 1.903 35 A HA -0.268 4.052 4.320 0.001 0.000 0.219 35 A C 2.171 179.857 177.584 0.171 0.000 1.191 35 A CA 2.425 54.583 52.037 0.201 0.000 0.638 35 A CB -1.106 17.962 19.000 0.113 0.000 0.823 35 A HN 0.647 nan 8.150 nan 0.000 0.451 36 I N -3.849 116.742 120.570 0.035 0.000 2.252 36 I HA -0.216 3.954 4.170 0.001 0.000 0.245 36 I C 2.322 178.395 176.117 -0.074 0.000 1.102 36 I CA 1.612 62.843 61.300 -0.116 0.000 1.385 36 I CB -0.855 36.937 38.000 -0.346 0.000 1.064 36 I HN 0.324 nan 8.210 nan 0.000 0.414 37 Y N 1.581 121.966 120.300 0.142 0.000 2.293 37 Y HA -0.071 4.479 4.550 0.001 0.000 0.291 37 Y C 2.700 178.689 175.900 0.149 0.000 1.137 37 Y CA 1.010 59.198 58.100 0.145 0.000 1.202 37 Y CB -1.074 37.485 38.460 0.165 0.000 0.990 37 Y HN -0.035 nan 8.280 nan 0.000 0.537 38 V N -0.902 119.203 119.914 0.320 0.000 2.307 38 V HA -0.319 3.802 4.120 0.001 0.000 0.245 38 V C 2.010 178.201 176.094 0.162 0.000 1.045 38 V CA 1.878 64.307 62.300 0.216 0.000 1.024 38 V CB -0.841 31.104 31.823 0.203 0.000 0.651 38 V HN 0.408 nan 8.190 nan 0.000 0.449 39 Y N 0.966 121.306 120.300 0.067 0.000 2.145 39 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 39 Y C 2.581 178.501 175.900 0.032 0.000 1.145 39 Y CA 1.893 60.014 58.100 0.034 0.000 1.148 39 Y CB -0.092 38.372 38.460 0.006 0.000 0.981 39 Y HN 0.149 nan 8.280 nan 0.000 0.507 40 K N -0.771 119.759 120.400 0.216 0.000 2.044 40 K HA -0.205 4.115 4.320 0.001 0.000 0.210 40 K C 1.931 178.577 176.600 0.077 0.000 1.049 40 K CA 1.858 58.227 56.287 0.137 0.000 0.927 40 K CB -0.564 32.005 32.500 0.115 0.000 0.713 40 K HN 0.187 nan 8.250 nan 0.000 0.443 41 V N 1.695 121.659 119.914 0.085 0.000 2.343 41 V HA -0.237 3.884 4.120 0.001 0.000 0.247 41 V C 2.218 178.318 176.094 0.010 0.000 1.051 41 V CA 1.373 63.708 62.300 0.058 0.000 1.036 41 V CB -0.454 31.417 31.823 0.081 0.000 0.654 41 V HN 0.260 nan 8.190 nan 0.000 0.451 42 L N 0.520 121.719 121.223 -0.041 0.000 1.997 42 L HA -0.213 4.127 4.340 0.001 0.000 0.216 42 L C 2.434 179.255 176.870 -0.080 0.000 1.074 42 L CA 2.098 56.881 54.840 -0.096 0.000 0.763 42 L CB -0.832 41.071 42.059 -0.260 0.000 0.890 42 L HN 0.173 nan 8.230 nan 0.000 0.434 43 K N -0.454 119.871 120.400 -0.124 0.000 2.148 43 K HA -0.133 4.188 4.320 0.001 0.000 0.204 43 K C 2.113 178.699 176.600 -0.024 0.000 1.050 43 K CA 1.181 57.426 56.287 -0.069 0.000 0.942 43 K CB -0.476 31.999 32.500 -0.041 0.000 0.724 43 K HN 0.584 nan 8.250 nan 0.000 0.446 44 Q N 0.282 120.076 119.800 -0.010 0.000 2.291 44 Q HA -0.079 4.261 4.340 0.001 0.000 0.206 44 Q C 1.501 177.479 176.000 -0.036 0.000 0.976 44 Q CA 0.984 56.782 55.803 -0.008 0.000 0.875 44 Q CB 0.326 29.072 28.738 0.013 0.000 0.927 44 Q HN 0.073 nan 8.270 nan 0.000 0.450 45 V N -1.899 117.990 119.914 -0.041 0.000 3.455 45 V HA 0.063 4.183 4.120 0.001 0.000 0.250 45 V C 0.298 176.206 176.094 -0.311 0.000 1.230 45 V CA 0.395 62.628 62.300 -0.112 0.000 1.105 45 V CB 0.532 32.358 31.823 0.006 0.000 0.850 45 V HN 0.223 nan 8.190 nan 0.000 0.461 46 H N -0.181 118.857 119.070 -0.054 0.000 2.643 46 H HA 0.222 4.778 4.556 0.001 0.000 0.229 46 H C -2.268 173.020 175.328 -0.067 0.000 1.410 46 H CA -0.963 55.051 56.048 -0.056 0.000 1.458 46 H CB 1.639 31.363 29.762 -0.064 0.000 1.792 46 H HN 0.199 nan 8.280 nan 0.000 0.563 47 P HA -0.098 nan 4.420 nan 0.000 0.220 47 P C 0.851 178.155 177.300 0.007 0.000 1.148 47 P CA 1.117 64.215 63.100 -0.003 0.000 0.803 47 P CB 0.496 32.193 31.700 -0.005 0.000 0.782 48 D N -1.476 118.939 120.400 0.025 0.000 2.325 48 D HA 0.060 4.700 4.640 0.001 0.000 0.225 48 D C 0.073 176.385 176.300 0.020 0.000 1.096 48 D CA 0.605 54.620 54.000 0.025 0.000 0.844 48 D CB -0.038 40.778 40.800 0.027 0.000 0.925 48 D HN 0.146 nan 8.370 nan 0.000 0.513 49 T N 0.068 114.628 114.554 0.010 0.000 2.823 49 T HA 0.576 4.926 4.350 0.001 0.000 0.279 49 T C 0.517 175.171 174.700 -0.077 0.000 0.998 49 T CA -0.688 61.394 62.100 -0.029 0.000 0.994 49 T CB 2.350 71.187 68.868 -0.051 0.000 0.960 49 T HN 0.002 nan 8.240 nan 0.000 0.448 50 G N 1.098 109.865 108.800 -0.055 0.000 2.705 50 G HA2 0.824 4.785 3.960 0.001 0.000 0.299 50 G HA3 0.824 4.785 3.960 0.001 0.000 0.299 50 G C -1.309 173.566 174.900 -0.042 0.000 1.315 50 G CA -0.684 44.393 45.100 -0.039 0.000 1.045 50 G HN 0.779 nan 8.290 nan 0.000 0.517 51 I N -0.105 120.477 120.570 0.019 0.000 2.680 51 I HA 0.365 4.535 4.170 0.001 0.000 0.291 51 I C 0.279 176.434 176.117 0.062 0.000 1.244 51 I CA -0.649 60.665 61.300 0.023 0.000 1.042 51 I CB 2.072 40.080 38.000 0.013 0.000 1.277 51 I HN 0.725 nan 8.210 nan 0.000 0.423 52 S N 4.001 119.723 115.700 0.036 0.000 2.634 52 S HA 0.290 4.760 4.470 0.001 0.000 0.261 52 S C 0.958 175.584 174.600 0.044 0.000 1.271 52 S CA -0.011 58.211 58.200 0.037 0.000 0.985 52 S CB 1.677 64.889 63.200 0.020 0.000 0.968 52 S HN 0.671 nan 8.310 nan 0.000 0.568 53 S N 0.828 116.551 115.700 0.038 0.000 2.356 53 S HA -0.090 4.381 4.470 0.001 0.000 0.223 53 S C 1.877 176.500 174.600 0.037 0.000 1.032 53 S CA 1.446 59.669 58.200 0.039 0.000 1.005 53 S CB -0.545 62.671 63.200 0.028 0.000 0.867 53 S HN 0.742 nan 8.310 nan 0.000 0.449 54 K N 1.060 121.477 120.400 0.028 0.000 2.057 54 K HA -0.016 4.305 4.320 0.001 0.000 0.207 54 K C 2.363 178.980 176.600 0.028 0.000 1.049 54 K CA 1.151 57.454 56.287 0.026 0.000 0.931 54 K CB -0.331 32.180 32.500 0.018 0.000 0.714 54 K HN 0.327 nan 8.250 nan 0.000 0.440 55 A N 1.361 124.194 122.820 0.022 0.000 1.883 55 A HA -0.240 4.081 4.320 0.001 0.000 0.217 55 A C 2.158 179.762 177.584 0.034 0.000 1.186 55 A CA 1.877 53.924 52.037 0.016 0.000 0.624 55 A CB -0.498 18.504 19.000 0.003 0.000 0.822 55 A HN 0.282 nan 8.150 nan 0.000 0.444 56 M N -0.208 119.424 119.600 0.052 0.000 2.117 56 M HA -0.079 4.402 4.480 0.001 0.000 0.262 56 M C 2.209 178.560 176.300 0.085 0.000 1.065 56 M CA 2.189 57.536 55.300 0.079 0.000 1.114 56 M CB -0.845 31.812 32.600 0.096 0.000 1.361 56 M HN 0.319 nan 8.290 nan 0.000 0.408 57 S N 0.020 115.761 115.700 0.069 0.000 2.359 57 S HA -0.127 4.344 4.470 0.001 0.000 0.224 57 S C 1.866 176.515 174.600 0.082 0.000 1.035 57 S CA 1.802 60.045 58.200 0.072 0.000 1.018 57 S CB -0.504 62.728 63.200 0.053 0.000 0.876 57 S HN 0.590 nan 8.310 nan 0.000 0.448 58 I N 1.399 122.009 120.570 0.068 0.000 2.208 58 I HA -0.241 3.930 4.170 0.001 0.000 0.245 58 I C 2.451 178.637 176.117 0.114 0.000 1.097 58 I CA 1.080 62.425 61.300 0.075 0.000 1.363 58 I CB -0.306 37.720 38.000 0.042 0.000 1.051 58 I HN 0.324 nan 8.210 nan 0.000 0.413 59 M N -0.070 119.588 119.600 0.096 0.000 2.149 59 M HA -0.240 4.241 4.480 0.001 0.000 0.261 59 M C 2.083 178.507 176.300 0.207 0.000 1.064 59 M CA 1.730 57.112 55.300 0.136 0.000 1.102 59 M CB -1.698 30.959 32.600 0.095 0.000 1.369 59 M HN 0.277 nan 8.290 nan 0.000 0.408 60 N N 0.334 119.138 118.700 0.173 0.000 2.106 60 N HA -0.085 4.656 4.740 0.001 0.000 0.188 60 N C 1.612 177.220 175.510 0.163 0.000 1.029 60 N CA 1.776 54.944 53.050 0.196 0.000 0.848 60 N CB -0.068 38.527 38.487 0.180 0.000 1.007 60 N HN 0.206 nan 8.380 nan 0.000 0.423 61 S N 0.119 115.901 115.700 0.136 0.000 2.369 61 S HA -0.207 4.263 4.470 0.001 0.000 0.225 61 S C 1.717 176.381 174.600 0.108 0.000 1.043 61 S CA 1.446 59.713 58.200 0.110 0.000 1.074 61 S CB -0.841 62.421 63.200 0.104 0.000 0.962 61 S HN 0.503 nan 8.310 nan 0.000 0.433 62 F N 2.521 122.479 119.950 0.012 0.000 2.087 62 F HA -0.212 4.315 4.527 0.001 0.000 0.299 62 F C 2.111 177.889 175.800 -0.037 0.000 1.100 62 F CA 1.426 59.421 58.000 -0.007 0.000 1.226 62 F CB -0.540 38.453 39.000 -0.011 0.000 0.983 62 F HN 0.002 nan 8.300 nan 0.000 0.479 63 V N 0.739 120.584 119.914 -0.116 0.000 2.358 63 V HA -0.283 3.837 4.120 0.001 0.000 0.246 63 V C 2.259 178.153 176.094 -0.333 0.000 1.047 63 V CA 2.028 64.105 62.300 -0.372 0.000 1.035 63 V CB -0.871 30.645 31.823 -0.512 0.000 0.658 63 V HN 0.381 nan 8.190 nan 0.000 0.452 64 N N 0.350 118.975 118.700 -0.126 0.000 2.120 64 N HA -0.182 4.558 4.740 0.001 0.000 0.188 64 N C 1.731 177.252 175.510 0.018 0.000 1.024 64 N CA 1.783 54.838 53.050 0.009 0.000 0.852 64 N CB -0.413 38.118 38.487 0.074 0.000 1.003 64 N HN 0.545 nan 8.380 nan 0.000 0.424 65 D N 1.099 121.462 120.400 -0.063 0.000 2.087 65 D HA -0.099 4.541 4.640 0.001 0.000 0.192 65 D C 1.985 178.212 176.300 -0.122 0.000 0.993 65 D CA 0.891 54.850 54.000 -0.070 0.000 0.828 65 D CB -0.277 40.474 40.800 -0.081 0.000 0.968 65 D HN -0.060 nan 8.370 nan 0.000 0.448 66 V N 0.589 120.320 119.914 -0.304 0.000 2.392 66 V HA -0.213 3.908 4.120 0.001 0.000 0.249 66 V C 2.381 178.374 176.094 -0.168 0.000 1.059 66 V CA 1.763 63.875 62.300 -0.312 0.000 1.051 66 V CB -0.849 30.640 31.823 -0.555 0.000 0.658 66 V HN 0.212 nan 8.190 nan 0.000 0.455 67 F N 1.300 121.100 119.950 -0.249 0.000 2.043 67 F HA -0.293 4.235 4.527 0.001 0.000 0.297 67 F C 2.453 178.191 175.800 -0.103 0.000 1.118 67 F CA 2.532 60.437 58.000 -0.158 0.000 1.202 67 F CB -0.268 38.660 39.000 -0.121 0.000 0.965 67 F HN 0.186 nan 8.300 nan 0.000 0.482 68 E N -0.155 120.135 120.200 0.149 0.000 2.058 68 E HA -0.239 4.111 4.350 0.001 0.000 0.194 68 E C 2.309 178.871 176.600 -0.063 0.000 0.997 68 E CA 1.554 57.995 56.400 0.068 0.000 0.801 68 E CB -0.202 29.562 29.700 0.108 0.000 0.746 68 E HN 0.435 nan 8.360 nan 0.000 0.450 69 R N 0.430 120.888 120.500 -0.070 0.000 2.094 69 R HA -0.170 4.171 4.340 0.001 0.000 0.239 69 R C 2.484 178.711 176.300 -0.121 0.000 1.137 69 R CA 1.473 57.524 56.100 -0.081 0.000 0.943 69 R CB -0.637 29.618 30.300 -0.076 0.000 0.850 69 R HN 0.237 nan 8.270 nan 0.000 0.433 70 I N 0.882 121.348 120.570 -0.173 0.000 2.142 70 I HA -0.265 3.906 4.170 0.001 0.000 0.240 70 I C 2.752 178.728 176.117 -0.235 0.000 1.078 70 I CA 1.369 62.552 61.300 -0.195 0.000 1.343 70 I CB -0.554 37.315 38.000 -0.217 0.000 1.046 70 I HN 0.205 nan 8.210 nan 0.000 0.405 71 A N 1.029 123.639 122.820 -0.349 0.000 1.940 71 A HA -0.149 4.171 4.320 0.001 0.000 0.219 71 A C 2.428 179.901 177.584 -0.185 0.000 1.176 71 A CA 1.978 53.817 52.037 -0.330 0.000 0.631 71 A CB -1.467 17.248 19.000 -0.476 0.000 0.814 71 A HN 0.488 nan 8.150 nan 0.000 0.446 72 G N -0.440 108.278 108.800 -0.136 0.000 2.459 72 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 72 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 72 G C 1.481 176.327 174.900 -0.090 0.000 1.183 72 G CA 1.383 46.434 45.100 -0.082 0.000 0.776 72 G HN 0.562 nan 8.290 nan 0.000 0.552 73 E N 0.841 120.987 120.200 -0.091 0.000 2.106 73 E HA 0.062 4.412 4.350 0.001 0.000 0.192 73 E C 2.670 179.202 176.600 -0.113 0.000 0.984 73 E CA 1.398 57.751 56.400 -0.079 0.000 0.806 73 E CB -0.523 29.144 29.700 -0.055 0.000 0.750 73 E HN 0.299 nan 8.360 nan 0.000 0.458 74 A N -0.042 122.698 122.820 -0.133 0.000 1.898 74 A HA -0.172 4.149 4.320 0.001 0.000 0.216 74 A C 2.415 179.888 177.584 -0.186 0.000 1.181 74 A CA 1.908 53.858 52.037 -0.146 0.000 0.620 74 A CB -1.146 17.761 19.000 -0.155 0.000 0.819 74 A HN 0.338 nan 8.150 nan 0.000 0.442 75 S N -0.553 115.035 115.700 -0.187 0.000 2.359 75 S HA -0.273 4.198 4.470 0.001 0.000 0.223 75 S C 2.207 176.635 174.600 -0.287 0.000 1.039 75 S CA 1.905 59.971 58.200 -0.223 0.000 1.042 75 S CB -0.374 62.759 63.200 -0.112 0.000 0.915 75 S HN 0.597 nan 8.310 nan 0.000 0.439 76 R N 0.151 120.501 120.500 -0.251 0.000 2.097 76 R HA -0.062 4.279 4.340 0.001 0.000 0.236 76 R C 2.469 178.318 176.300 -0.751 0.000 1.135 76 R CA 1.945 57.743 56.100 -0.503 0.000 0.934 76 R CB -0.732 29.333 30.300 -0.392 0.000 0.846 76 R HN 0.426 nan 8.270 nan 0.000 0.431 77 L N -0.001 121.000 121.223 -0.370 0.000 1.991 77 L HA -0.331 4.009 4.340 0.001 0.000 0.221 77 L C 2.650 179.422 176.870 -0.162 0.000 1.079 77 L CA 1.746 56.491 54.840 -0.159 0.000 0.778 77 L CB -0.646 41.370 42.059 -0.072 0.000 0.893 77 L HN 0.359 nan 8.230 nan 0.000 0.437 78 A N -1.048 121.632 122.820 -0.233 0.000 1.892 78 A HA -0.275 4.046 4.320 0.001 0.000 0.218 78 A C 2.116 179.575 177.584 -0.208 0.000 1.188 78 A CA 1.963 53.860 52.037 -0.232 0.000 0.631 78 A CB -0.891 17.915 19.000 -0.324 0.000 0.822 78 A HN 0.504 nan 8.150 nan 0.000 0.447 79 H N -1.799 117.171 119.070 -0.168 0.000 2.321 79 H HA -0.141 4.415 4.556 0.001 0.000 0.300 79 H C 2.094 177.426 175.328 0.008 0.000 1.087 79 H CA 1.858 57.839 56.048 -0.111 0.000 1.319 79 H CB -0.754 28.912 29.762 -0.161 0.000 1.379 79 H HN 0.609 nan 8.280 nan 0.000 0.501 80 Y N 1.448 121.812 120.300 0.107 0.000 2.181 80 Y HA -0.180 4.371 4.550 0.001 0.000 0.284 80 Y C 2.017 177.936 175.900 0.033 0.000 1.179 80 Y CA 0.857 58.989 58.100 0.054 0.000 1.179 80 Y CB -0.618 37.861 38.460 0.031 0.000 0.973 80 Y HN 0.307 nan 8.280 nan 0.000 0.519 81 N N 0.106 118.906 118.700 0.165 0.000 2.270 81 N HA -0.005 4.736 4.740 0.001 0.000 0.198 81 N C -0.243 175.304 175.510 0.062 0.000 1.117 81 N CA 0.154 53.258 53.050 0.090 0.000 0.845 81 N CB 0.133 38.653 38.487 0.055 0.000 0.980 81 N HN 0.253 nan 8.380 nan 0.000 0.486 82 K N 1.136 121.582 120.400 0.077 0.000 3.393 82 K HA -0.159 4.162 4.320 0.001 0.000 0.272 82 K C -0.687 175.932 176.600 0.032 0.000 1.004 82 K CA 0.607 56.934 56.287 0.066 0.000 0.764 82 K CB -0.650 31.885 32.500 0.059 0.000 1.373 82 K HN 0.203 nan 8.250 nan 0.000 0.458 83 R N -0.525 119.977 120.500 0.004 0.000 2.750 83 R HA 0.288 4.628 4.340 0.001 0.000 0.281 83 R C 0.628 176.901 176.300 -0.045 0.000 0.972 83 R CA -0.753 55.334 56.100 -0.022 0.000 0.912 83 R CB 1.696 31.973 30.300 -0.039 0.000 1.187 83 R HN 0.013 nan 8.270 nan 0.000 0.464 84 S N 0.131 115.812 115.700 -0.032 0.000 2.528 84 S HA 0.028 4.499 4.470 0.001 0.000 0.219 84 S C 0.279 174.845 174.600 -0.058 0.000 0.985 84 S CA 0.548 58.729 58.200 -0.032 0.000 0.914 84 S CB 0.366 63.560 63.200 -0.010 0.000 0.776 84 S HN 0.560 nan 8.310 nan 0.000 0.526 85 T N 1.768 116.280 114.554 -0.069 0.000 2.841 85 T HA 0.509 4.860 4.350 0.001 0.000 0.285 85 T C -0.360 174.285 174.700 -0.091 0.000 0.991 85 T CA -0.435 61.625 62.100 -0.067 0.000 0.966 85 T CB 1.595 70.438 68.868 -0.042 0.000 0.962 85 T HN 0.043 nan 8.240 nan 0.000 0.438 86 I N 4.322 124.834 120.570 -0.096 0.000 2.294 86 I HA 0.209 4.380 4.170 0.001 0.000 0.295 86 I C 1.311 177.383 176.117 -0.076 0.000 1.098 86 I CA -0.230 61.008 61.300 -0.104 0.000 1.277 86 I CB 0.297 38.226 38.000 -0.118 0.000 1.434 86 I HN 0.758 nan 8.210 nan 0.000 0.498 87 T N 0.924 115.437 114.554 -0.068 0.000 2.910 87 T HA 0.205 4.556 4.350 0.001 0.000 0.279 87 T C 1.341 176.008 174.700 -0.055 0.000 0.989 87 T CA -0.143 61.927 62.100 -0.050 0.000 0.968 87 T CB 1.561 70.407 68.868 -0.036 0.000 1.135 87 T HN 0.538 nan 8.240 nan 0.000 0.562 88 S N -0.091 115.583 115.700 -0.043 0.000 2.419 88 S HA -0.176 4.295 4.470 0.001 0.000 0.233 88 S C 2.074 176.650 174.600 -0.039 0.000 1.016 88 S CA 0.934 59.108 58.200 -0.043 0.000 0.974 88 S CB -0.733 62.449 63.200 -0.030 0.000 0.786 88 S HN 0.787 nan 8.310 nan 0.000 0.492 89 R N 1.224 121.705 120.500 -0.033 0.000 2.073 89 R HA -0.110 4.230 4.340 0.001 0.000 0.234 89 R C 2.203 178.480 176.300 -0.037 0.000 1.134 89 R CA 1.791 57.874 56.100 -0.029 0.000 0.952 89 R CB -0.270 30.017 30.300 -0.022 0.000 0.850 89 R HN 0.416 nan 8.270 nan 0.000 0.433 90 E N 0.436 120.606 120.200 -0.051 0.000 2.031 90 E HA -0.170 4.181 4.350 0.001 0.000 0.193 90 E C 1.888 178.445 176.600 -0.073 0.000 0.994 90 E CA 1.308 57.669 56.400 -0.065 0.000 0.800 90 E CB -0.164 29.484 29.700 -0.088 0.000 0.752 90 E HN 0.277 nan 8.360 nan 0.000 0.447 91 I N 0.995 121.516 120.570 -0.082 0.000 2.194 91 I HA -0.318 3.853 4.170 0.001 0.000 0.246 91 I C 2.465 178.541 176.117 -0.069 0.000 1.093 91 I CA 1.556 62.800 61.300 -0.092 0.000 1.355 91 I CB -1.015 36.926 38.000 -0.099 0.000 1.046 91 I HN 0.297 nan 8.210 nan 0.000 0.413 92 Q N 0.595 120.365 119.800 -0.051 0.000 2.020 92 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 92 Q C 2.159 178.141 176.000 -0.029 0.000 0.982 92 Q CA 2.759 58.541 55.803 -0.035 0.000 0.838 92 Q CB 0.003 28.726 28.738 -0.025 0.000 0.899 92 Q HN 0.449 nan 8.270 nan 0.000 0.423 93 T N 0.927 115.465 114.554 -0.027 0.000 2.699 93 T HA -0.211 4.139 4.350 0.001 0.000 0.268 93 T C 1.814 176.500 174.700 -0.022 0.000 1.036 93 T CA 1.358 63.447 62.100 -0.018 0.000 1.147 93 T CB -0.530 68.331 68.868 -0.012 0.000 0.862 93 T HN 0.489 nan 8.240 nan 0.000 0.446 94 A N 0.962 123.758 122.820 -0.040 0.000 1.883 94 A HA -0.082 4.238 4.320 0.001 0.000 0.217 94 A C 2.624 180.181 177.584 -0.045 0.000 1.186 94 A CA 1.566 53.573 52.037 -0.051 0.000 0.624 94 A CB -1.111 17.839 19.000 -0.083 0.000 0.822 94 A HN 0.366 nan 8.150 nan 0.000 0.444 95 V N -0.114 119.773 119.914 -0.046 0.000 2.407 95 V HA -0.245 3.875 4.120 0.001 0.000 0.248 95 V C 2.668 178.752 176.094 -0.016 0.000 1.055 95 V CA 2.130 64.409 62.300 -0.035 0.000 1.049 95 V CB -0.758 31.046 31.823 -0.031 0.000 0.662 95 V HN 0.506 nan 8.190 nan 0.000 0.455 96 R N -0.550 119.943 120.500 -0.011 0.000 2.081 96 R HA -0.094 4.247 4.340 0.001 0.000 0.235 96 R C 2.266 178.566 176.300 0.000 0.000 1.131 96 R CA 1.385 57.484 56.100 -0.002 0.000 0.960 96 R CB -0.389 29.911 30.300 -0.001 0.000 0.856 96 R HN 0.430 nan 8.270 nan 0.000 0.436 97 L N 0.260 121.481 121.223 -0.003 0.000 2.093 97 L HA -0.154 4.186 4.340 0.001 0.000 0.208 97 L C 2.200 179.070 176.870 -0.000 0.000 1.085 97 L CA 1.051 55.892 54.840 0.002 0.000 0.755 97 L CB -0.155 41.908 42.059 0.006 0.000 0.904 97 L HN 0.176 nan 8.230 nan 0.000 0.435 98 L N -1.131 120.087 121.223 -0.008 0.000 2.298 98 L HA 0.075 4.415 4.340 0.001 0.000 0.209 98 L C 0.675 177.544 176.870 -0.002 0.000 1.084 98 L CA 0.097 54.931 54.840 -0.010 0.000 0.816 98 L CB 0.209 42.252 42.059 -0.028 0.000 0.967 98 L HN 0.082 nan 8.230 nan 0.000 0.460 99 L N 0.683 121.907 121.223 0.002 0.000 2.312 99 L HA 0.328 4.669 4.340 0.001 0.000 0.281 99 L C -2.116 174.764 176.870 0.017 0.000 1.070 99 L CA -2.103 52.745 54.840 0.013 0.000 0.805 99 L CB 0.459 42.529 42.059 0.017 0.000 1.174 99 L HN -0.189 nan 8.230 nan 0.000 0.434 100 P HA 0.020 nan 4.420 nan 0.000 0.267 100 P C 0.955 178.268 177.300 0.021 0.000 1.205 100 P CA 0.139 63.250 63.100 0.018 0.000 0.765 100 P CB 0.872 32.581 31.700 0.016 0.000 0.828 101 G N 3.397 112.209 108.800 0.021 0.000 3.376 101 G HA2 -0.431 3.530 3.960 0.001 0.000 0.310 101 G HA3 -0.431 3.530 3.960 0.001 0.000 0.310 101 G C 1.453 176.379 174.900 0.044 0.000 1.137 101 G CA 1.614 46.730 45.100 0.028 0.000 1.061 101 G HN 0.520 nan 8.290 nan 0.000 1.152 102 E N -0.320 119.905 120.200 0.041 0.000 2.072 102 E HA 0.040 4.390 4.350 0.001 0.000 0.191 102 E C 2.589 179.232 176.600 0.073 0.000 0.985 102 E CA 0.578 57.018 56.400 0.067 0.000 0.801 102 E CB -0.398 29.316 29.700 0.023 0.000 0.750 102 E HN 0.308 nan 8.360 nan 0.000 0.452 103 L N 0.233 121.469 121.223 0.022 0.000 2.046 103 L HA -0.068 4.273 4.340 0.001 0.000 0.208 103 L C 2.146 179.055 176.870 0.064 0.000 1.077 103 L CA 1.984 56.835 54.840 0.018 0.000 0.747 103 L CB -1.259 40.809 42.059 0.014 0.000 0.896 103 L HN 0.191 nan 8.230 nan 0.000 0.432 104 A N -0.867 121.985 122.820 0.054 0.000 1.859 104 A HA -0.295 4.026 4.320 0.001 0.000 0.217 104 A C 2.432 180.057 177.584 0.069 0.000 1.198 104 A CA 2.121 54.187 52.037 0.048 0.000 0.629 104 A CB -0.672 18.347 19.000 0.032 0.000 0.830 104 A HN 0.364 nan 8.150 nan 0.000 0.446 105 K N -1.078 119.374 120.400 0.087 0.000 2.034 105 K HA -0.260 4.061 4.320 0.001 0.000 0.214 105 K C 2.009 178.656 176.600 0.079 0.000 1.051 105 K CA 2.153 58.487 56.287 0.079 0.000 0.931 105 K CB -0.506 32.053 32.500 0.100 0.000 0.715 105 K HN 0.763 nan 8.250 nan 0.000 0.446 106 H N -0.725 118.349 119.070 0.007 0.000 2.321 106 H HA -0.107 4.449 4.556 0.001 0.000 0.300 106 H C 2.062 177.394 175.328 0.008 0.000 1.087 106 H CA 1.225 57.278 56.048 0.008 0.000 1.319 106 H CB 0.004 29.772 29.762 0.011 0.000 1.379 106 H HN 0.367 nan 8.280 nan 0.000 0.501 107 A N 0.809 123.714 122.820 0.141 0.000 1.940 107 A HA -0.142 4.178 4.320 0.001 0.000 0.219 107 A C 2.784 180.390 177.584 0.037 0.000 1.176 107 A CA 1.583 53.664 52.037 0.072 0.000 0.631 107 A CB -0.888 18.141 19.000 0.050 0.000 0.814 107 A HN 0.195 nan 8.150 nan 0.000 0.446 108 V N 0.525 120.457 119.914 0.029 0.000 2.295 108 V HA -0.252 3.868 4.120 0.001 0.000 0.246 108 V C 3.056 179.149 176.094 -0.002 0.000 1.049 108 V CA 2.495 64.799 62.300 0.007 0.000 1.024 108 V CB -0.872 30.953 31.823 0.002 0.000 0.648 108 V HN 0.840 nan 8.190 nan 0.000 0.447 109 S N -0.449 115.243 115.700 -0.013 0.000 2.382 109 S HA -0.218 4.253 4.470 0.001 0.000 0.228 109 S C 1.883 176.476 174.600 -0.011 0.000 1.027 109 S CA 1.447 59.628 58.200 -0.032 0.000 0.991 109 S CB -0.389 62.758 63.200 -0.089 0.000 0.823 109 S HN 0.590 nan 8.310 nan 0.000 0.469 110 E N 1.234 121.440 120.200 0.010 0.000 2.150 110 E HA 0.005 4.355 4.350 0.001 0.000 0.193 110 E C 2.175 178.784 176.600 0.016 0.000 0.985 110 E CA 1.181 57.594 56.400 0.023 0.000 0.814 110 E CB -0.967 28.761 29.700 0.046 0.000 0.752 110 E HN 0.714 nan 8.360 nan 0.000 0.466 111 G N -0.009 108.796 108.800 0.009 0.000 2.494 111 G HA2 -0.122 3.839 3.960 0.001 0.000 0.216 111 G HA3 -0.122 3.839 3.960 0.001 0.000 0.216 111 G C 1.583 176.483 174.900 -0.001 0.000 1.140 111 G CA 0.819 45.918 45.100 -0.001 0.000 0.801 111 G HN 0.203 nan 8.290 nan 0.000 0.536 112 T N 0.350 114.904 114.554 0.000 0.000 2.942 112 T HA 0.004 4.355 4.350 0.001 0.000 0.265 112 T C 2.199 176.906 174.700 0.013 0.000 1.062 112 T CA 1.223 63.325 62.100 0.004 0.000 1.139 112 T CB 0.037 68.904 68.868 -0.001 0.000 0.883 112 T HN 0.316 nan 8.240 nan 0.000 0.468 113 K N 1.397 121.804 120.400 0.012 0.000 2.026 113 K HA -0.005 4.315 4.320 0.001 0.000 0.208 113 K C 2.461 179.081 176.600 0.034 0.000 1.048 113 K CA 1.282 57.580 56.287 0.019 0.000 0.929 113 K CB -0.352 32.157 32.500 0.016 0.000 0.713 113 K HN 0.250 nan 8.250 nan 0.000 0.439 114 A N 0.207 123.046 122.820 0.031 0.000 1.972 114 A HA -0.095 4.225 4.320 0.001 0.000 0.219 114 A C 2.182 179.806 177.584 0.067 0.000 1.169 114 A CA 1.591 53.653 52.037 0.042 0.000 0.635 114 A CB -0.459 18.551 19.000 0.016 0.000 0.810 114 A HN 0.181 nan 8.150 nan 0.000 0.446 115 V N -0.831 119.114 119.914 0.051 0.000 2.407 115 V HA -0.168 3.953 4.120 0.001 0.000 0.245 115 V C 2.682 178.848 176.094 0.121 0.000 1.041 115 V CA 2.268 64.618 62.300 0.083 0.000 1.040 115 V CB -1.164 30.683 31.823 0.041 0.000 0.671 115 V HN 0.564 nan 8.190 nan 0.000 0.455 116 T N -0.234 114.365 114.554 0.074 0.000 2.595 116 T HA -0.292 4.059 4.350 0.001 0.000 0.264 116 T C 1.993 176.735 174.700 0.070 0.000 1.058 116 T CA 2.047 64.182 62.100 0.059 0.000 1.166 116 T CB -0.279 68.610 68.868 0.035 0.000 0.863 116 T HN 0.308 nan 8.240 nan 0.000 0.415 117 K N -0.446 119.999 120.400 0.075 0.000 2.228 117 K HA -0.168 4.152 4.320 0.001 0.000 0.205 117 K C 2.005 178.671 176.600 0.111 0.000 1.045 117 K CA 1.372 57.705 56.287 0.077 0.000 0.931 117 K CB -0.232 32.314 32.500 0.077 0.000 0.727 117 K HN 0.448 nan 8.250 nan 0.000 0.458 118 Y N 0.409 120.715 120.300 0.009 0.000 2.201 118 Y HA -0.128 4.423 4.550 0.001 0.000 0.292 118 Y C 2.148 178.052 175.900 0.007 0.000 1.119 118 Y CA 1.655 59.761 58.100 0.010 0.000 1.127 118 Y CB -0.394 38.072 38.460 0.010 0.000 1.019 118 Y HN -0.034 nan 8.280 nan 0.000 0.514 119 T N -0.151 114.429 114.554 0.044 0.000 2.622 119 T HA -0.147 4.204 4.350 0.001 0.000 0.266 119 T C 1.023 175.675 174.700 -0.080 0.000 1.047 119 T CA 1.622 63.694 62.100 -0.046 0.000 1.159 119 T CB -0.680 68.206 68.868 0.029 0.000 0.863 119 T HN 0.205 nan 8.240 nan 0.000 0.422 120 S N 2.118 117.800 115.700 -0.030 0.000 3.355 120 S HA 0.528 4.999 4.470 0.001 0.000 0.293 120 S C -0.016 174.555 174.600 -0.049 0.000 1.197 120 S CA -0.370 57.811 58.200 -0.032 0.000 1.117 120 S CB -0.849 62.346 63.200 -0.007 0.000 1.587 120 S HN 0.709 nan 8.310 nan 0.000 0.536 121 A N 2.904 125.671 122.820 -0.088 0.000 2.538 121 A HA 0.409 4.729 4.320 0.001 0.000 0.306 121 A C -0.370 177.134 177.584 -0.133 0.000 0.999 121 A CA -1.365 50.614 52.037 -0.098 0.000 0.829 121 A CB 0.724 19.663 19.000 -0.102 0.000 1.143 121 A HN 0.566 nan 8.150 nan 0.000 0.378 122 K N 0.000 120.345 120.400 -0.091 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 122 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543