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 3ccu_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.623 174.600 0.038 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 2 W N 3.632 124.930 121.300 -0.002 0.000 2.272 2 W HA 0.564 5.224 4.660 0.000 0.000 0.318 2 W C -0.797 175.718 176.519 -0.005 0.000 1.255 2 W CA -0.399 56.946 57.345 -0.001 0.000 1.200 2 W CB 0.042 29.502 29.460 0.001 0.000 1.170 2 W HN 0.480 nan 8.180 nan 0.000 0.549 3 D N 1.901 122.455 120.400 0.257 0.000 2.283 3 D HA 0.146 4.786 4.640 0.000 0.000 0.248 3 D C 1.154 177.638 176.300 0.307 0.000 1.072 3 D CA -0.494 53.588 54.000 0.137 0.000 0.929 3 D CB 2.719 43.576 40.800 0.094 0.000 1.182 3 D HN 0.132 nan 8.370 nan 0.000 0.433 4 V N 1.165 121.181 119.914 0.169 0.000 2.256 4 V HA -0.063 4.057 4.120 0.000 0.000 0.240 4 V C 1.233 177.399 176.094 0.120 0.000 1.036 4 V CA 0.827 63.262 62.300 0.225 0.000 1.008 4 V CB -0.170 31.712 31.823 0.098 0.000 0.648 4 V HN 0.462 nan 8.190 nan 0.000 0.453 5 I N 0.732 121.321 120.570 0.031 0.000 2.396 5 I HA 0.104 4.274 4.170 0.000 0.000 0.289 5 I C 1.169 177.329 176.117 0.073 0.000 1.056 5 I CA 0.278 61.574 61.300 -0.006 0.000 1.365 5 I CB 0.866 38.804 38.000 -0.104 0.000 1.407 5 I HN 0.157 nan 8.210 nan 0.000 0.509 6 K N 4.324 124.774 120.400 0.082 0.000 2.063 6 K HA 0.106 4.426 4.320 0.000 0.000 0.204 6 K C -0.274 176.470 176.600 0.241 0.000 1.039 6 K CA 0.700 57.066 56.287 0.132 0.000 0.957 6 K CB 0.232 32.786 32.500 0.090 0.000 0.764 6 K HN 0.819 nan 8.250 nan 0.000 0.447 7 H N -2.918 116.281 119.070 0.216 0.000 3.005 7 H HA 0.305 4.861 4.556 0.000 0.000 0.311 7 H C -3.238 172.276 175.328 0.311 0.000 1.366 7 H CA -2.042 54.148 56.048 0.237 0.000 1.210 7 H CB 0.723 30.570 29.762 0.142 0.000 1.894 7 H HN -0.228 nan 8.280 nan 0.000 0.520 8 P HA 0.068 nan 4.420 nan 0.000 0.271 8 P C -0.681 176.692 177.300 0.123 0.000 1.216 8 P CA 0.005 63.144 63.100 0.065 0.000 0.776 8 P CB 0.334 32.027 31.700 -0.012 0.000 0.881 9 H N 3.313 122.311 119.070 -0.120 0.000 2.820 9 H HA 0.277 4.833 4.556 0.000 0.000 0.278 9 H C -0.939 174.346 175.328 -0.073 0.000 1.142 9 H CA -0.358 55.669 56.048 -0.036 0.000 1.346 9 H CB 0.502 30.223 29.762 -0.068 0.000 1.438 9 H HN 0.107 nan 8.280 nan 0.000 0.473 10 V N 6.898 126.672 119.914 -0.234 0.000 2.293 10 V HA 0.381 4.501 4.120 0.000 0.000 0.275 10 V C -0.497 175.465 176.094 -0.221 0.000 1.021 10 V CA 0.034 62.223 62.300 -0.184 0.000 0.815 10 V CB 0.935 32.690 31.823 -0.115 0.000 1.025 10 V HN 0.938 nan 8.190 nan 0.000 0.448 11 T N 1.100 115.553 114.554 -0.168 0.000 2.841 11 T HA 0.495 4.845 4.350 0.000 0.000 0.296 11 T C 0.669 175.334 174.700 -0.058 0.000 1.166 11 T CA -0.313 61.719 62.100 -0.114 0.000 1.007 11 T CB 1.809 70.627 68.868 -0.085 0.000 1.253 11 T HN 0.459 nan 8.240 nan 0.000 0.511 12 E N 0.283 120.460 120.200 -0.038 0.000 2.085 12 E HA -0.176 4.174 4.350 0.000 0.000 0.194 12 E C 1.914 178.500 176.600 -0.022 0.000 0.994 12 E CA 1.255 57.636 56.400 -0.032 0.000 0.801 12 E CB -0.072 29.619 29.700 -0.015 0.000 0.743 12 E HN 0.654 nan 8.360 nan 0.000 0.453 13 K N 0.484 120.888 120.400 0.006 0.000 2.147 13 K HA -0.112 4.208 4.320 0.000 0.000 0.205 13 K C 2.040 178.643 176.600 0.005 0.000 1.049 13 K CA 1.024 57.323 56.287 0.020 0.000 0.936 13 K CB -0.031 32.493 32.500 0.041 0.000 0.722 13 K HN 0.098 nan 8.250 nan 0.000 0.446 14 A N 0.667 123.493 122.820 0.009 0.000 1.968 14 A HA -0.102 4.218 4.320 0.000 0.000 0.217 14 A C 1.992 179.528 177.584 -0.079 0.000 1.169 14 A CA 1.001 53.031 52.037 -0.012 0.000 0.638 14 A CB -0.246 18.767 19.000 0.021 0.000 0.812 14 A HN 0.223 nan 8.150 nan 0.000 0.446 15 M N 0.267 119.809 119.600 -0.096 0.000 2.156 15 M HA -0.072 4.408 4.480 0.000 0.000 0.264 15 M C 1.638 177.806 176.300 -0.221 0.000 1.067 15 M CA 1.127 56.339 55.300 -0.148 0.000 1.131 15 M CB -1.735 30.783 32.600 -0.136 0.000 1.368 15 M HN 0.360 nan 8.290 nan 0.000 0.416 16 N N 1.302 119.886 118.700 -0.193 0.000 2.069 16 N HA -0.165 4.575 4.740 0.000 0.000 0.191 16 N C 1.263 176.665 175.510 -0.179 0.000 1.031 16 N CA 1.490 54.382 53.050 -0.262 0.000 0.852 16 N CB -0.588 37.903 38.487 0.007 0.000 1.018 16 N HN 0.298 nan 8.380 nan 0.000 0.423 17 D N 0.235 120.593 120.400 -0.069 0.000 2.182 17 D HA -0.128 4.512 4.640 0.000 0.000 0.201 17 D C 1.892 178.151 176.300 -0.068 0.000 0.986 17 D CA 0.529 54.511 54.000 -0.030 0.000 0.847 17 D CB -0.136 40.650 40.800 -0.024 0.000 0.942 17 D HN 0.320 nan 8.370 nan 0.000 0.467 18 M N 0.095 119.617 119.600 -0.130 0.000 2.160 18 M HA -0.125 4.355 4.480 0.000 0.000 0.264 18 M C 0.988 177.194 176.300 -0.157 0.000 1.073 18 M CA 1.427 56.646 55.300 -0.135 0.000 1.142 18 M CB 0.236 32.745 32.600 -0.151 0.000 1.358 18 M HN -0.211 nan 8.290 nan 0.000 0.422 19 D N 0.047 120.268 120.400 -0.298 0.000 2.103 19 D HA -0.084 4.556 4.640 0.000 0.000 0.199 19 D C 1.757 177.942 176.300 -0.193 0.000 0.978 19 D CA 1.590 55.364 54.000 -0.376 0.000 0.829 19 D CB -0.309 40.025 40.800 -0.777 0.000 0.981 19 D HN 0.473 nan 8.370 nan 0.000 0.464 20 F N 0.010 119.952 119.950 -0.012 0.000 2.619 20 F HA 0.174 4.701 4.527 0.000 0.000 0.293 20 F C 1.970 177.765 175.800 -0.008 0.000 1.119 20 F CA 0.120 58.115 58.000 -0.009 0.000 1.445 20 F CB 0.368 39.363 39.000 -0.008 0.000 1.119 20 F HN -0.199 nan 8.300 nan 0.000 0.573 21 Q N -0.395 119.487 119.800 0.136 0.000 2.149 21 Q HA 0.096 4.436 4.340 0.000 0.000 0.221 21 Q C -0.243 175.779 176.000 0.037 0.000 0.807 21 Q CA -0.186 55.666 55.803 0.082 0.000 1.000 21 Q CB 0.583 29.365 28.738 0.073 0.000 1.157 21 Q HN 0.141 nan 8.270 nan 0.000 0.487 22 N N 1.774 120.484 118.700 0.017 0.000 2.735 22 N HA -0.169 4.571 4.740 0.000 0.000 0.248 22 N C -1.505 173.999 175.510 -0.010 0.000 1.083 22 N CA 0.932 53.981 53.050 -0.001 0.000 0.703 22 N CB -0.551 37.944 38.487 0.012 0.000 1.005 22 N HN 0.184 nan 8.380 nan 0.000 0.550 23 K N 0.194 120.580 120.400 -0.024 0.000 2.270 23 K HA 0.554 4.874 4.320 0.000 0.000 0.255 23 K C -0.292 176.263 176.600 -0.075 0.000 0.936 23 K CA -0.667 55.603 56.287 -0.028 0.000 0.809 23 K CB 1.565 34.056 32.500 -0.015 0.000 1.131 23 K HN 0.059 nan 8.250 nan 0.000 0.427 24 L N 2.774 123.944 121.223 -0.088 0.000 2.329 24 L HA 0.368 4.708 4.340 0.000 0.000 0.279 24 L C -0.275 176.428 176.870 -0.278 0.000 1.014 24 L CA -0.783 53.917 54.840 -0.233 0.000 0.814 24 L CB 1.766 43.660 42.059 -0.275 0.000 1.257 24 L HN 0.470 nan 8.230 nan 0.000 0.424 25 Q N 2.503 122.068 119.800 -0.392 0.000 2.256 25 Q HA 0.607 4.947 4.340 0.000 0.000 0.257 25 Q C -1.518 174.186 176.000 -0.493 0.000 0.936 25 Q CA -0.393 55.247 55.803 -0.271 0.000 0.903 25 Q CB 2.332 31.015 28.738 -0.091 0.000 1.263 25 Q HN 0.357 nan 8.270 nan 0.000 0.440 26 F N 0.005 119.943 119.950 -0.021 0.000 2.599 26 F HA 0.617 5.144 4.527 0.000 0.000 0.311 26 F C -0.359 175.381 175.800 -0.100 0.000 1.076 26 F CA -1.112 56.865 58.000 -0.038 0.000 0.937 26 F CB 1.672 40.654 39.000 -0.031 0.000 1.282 26 F HN 0.497 nan 8.300 nan 0.000 0.460 27 A N 2.129 124.959 122.820 0.016 0.000 2.249 27 A HA 0.745 5.065 4.320 0.000 0.000 0.314 27 A C -0.748 176.796 177.584 -0.068 0.000 1.290 27 A CA -0.510 51.436 52.037 -0.150 0.000 0.893 27 A CB 0.346 19.012 19.000 -0.556 0.000 1.165 27 A HN 0.821 nan 8.150 nan 0.000 0.530 28 V N 0.011 119.914 119.914 -0.019 0.000 3.113 28 V HA 0.556 4.676 4.120 0.000 0.000 0.316 28 V C -0.118 175.967 176.094 -0.014 0.000 1.125 28 V CA -1.123 61.181 62.300 0.007 0.000 1.026 28 V CB 1.683 33.521 31.823 0.024 0.000 1.080 28 V HN 0.757 nan 8.190 nan 0.000 0.444 29 D N 2.117 122.519 120.400 0.003 0.000 2.417 29 D HA -0.002 4.638 4.640 0.000 0.000 0.250 29 D C 0.920 177.098 176.300 -0.203 0.000 1.166 29 D CA 0.523 54.451 54.000 -0.119 0.000 0.881 29 D CB 1.201 41.909 40.800 -0.154 0.000 1.164 29 D HN 0.890 nan 8.370 nan 0.000 0.467 30 D N 3.392 123.663 120.400 -0.215 0.000 2.411 30 D HA -0.181 4.459 4.640 0.000 0.000 0.226 30 D C 0.866 177.026 176.300 -0.232 0.000 0.988 30 D CA 0.434 54.325 54.000 -0.181 0.000 0.938 30 D CB 0.083 40.800 40.800 -0.138 0.000 0.883 30 D HN 0.421 nan 8.370 nan 0.000 0.525 31 R N 0.169 120.412 120.500 -0.429 0.000 2.312 31 R HA 0.283 4.623 4.340 0.000 0.000 0.205 31 R C 0.814 177.023 176.300 -0.153 0.000 0.904 31 R CA -0.007 55.846 56.100 -0.412 0.000 1.052 31 R CB 0.581 30.390 30.300 -0.818 0.000 1.014 31 R HN 0.060 nan 8.270 nan 0.000 0.503 32 A N 1.861 124.635 122.820 -0.077 0.000 2.366 32 A HA 0.306 4.626 4.320 0.000 0.000 0.272 32 A C 0.518 178.154 177.584 0.086 0.000 1.135 32 A CA -0.393 51.748 52.037 0.172 0.000 0.804 32 A CB 0.495 19.627 19.000 0.219 0.000 1.064 32 A HN 0.282 nan 8.150 nan 0.000 0.499 33 S N 2.364 118.126 115.700 0.102 0.000 2.655 33 S HA 0.291 4.761 4.470 0.000 0.000 0.265 33 S C 0.886 175.513 174.600 0.045 0.000 1.240 33 S CA -0.259 57.975 58.200 0.057 0.000 0.986 33 S CB 0.796 64.029 63.200 0.055 0.000 0.985 33 S HN 0.655 nan 8.310 nan 0.000 0.562 34 K N 0.647 121.065 120.400 0.030 0.000 2.063 34 K HA -0.061 4.259 4.320 0.000 0.000 0.208 34 K C 2.271 178.886 176.600 0.024 0.000 1.048 34 K CA 1.442 57.744 56.287 0.025 0.000 0.928 34 K CB -1.005 31.507 32.500 0.019 0.000 0.713 34 K HN 0.811 nan 8.250 nan 0.000 0.442 35 G N 1.449 110.263 108.800 0.024 0.000 2.422 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 35 G C 1.160 176.070 174.900 0.018 0.000 1.146 35 G CA 0.706 45.818 45.100 0.019 0.000 0.769 35 G HN 0.346 nan 8.290 nan 0.000 0.547 36 E N -0.061 120.157 120.200 0.031 0.000 2.152 36 E HA -0.033 4.317 4.350 0.000 0.000 0.192 36 E C 2.656 179.268 176.600 0.020 0.000 0.983 36 E CA 0.607 57.025 56.400 0.030 0.000 0.818 36 E CB -0.003 29.741 29.700 0.073 0.000 0.758 36 E HN 0.332 nan 8.360 nan 0.000 0.467 37 V N 1.427 121.355 119.914 0.023 0.000 2.453 37 V HA -0.218 3.902 4.120 0.000 0.000 0.247 37 V C 2.309 178.388 176.094 -0.025 0.000 1.048 37 V CA 1.673 63.970 62.300 -0.005 0.000 1.049 37 V CB -0.604 31.224 31.823 0.009 0.000 0.672 37 V HN 0.285 nan 8.190 nan 0.000 0.457 38 A N 0.275 123.094 122.820 -0.002 0.000 1.845 38 A HA -0.248 4.072 4.320 0.000 0.000 0.215 38 A C 2.017 179.599 177.584 -0.003 0.000 1.195 38 A CA 2.081 54.120 52.037 0.003 0.000 0.616 38 A CB -0.745 18.262 19.000 0.012 0.000 0.832 38 A HN 0.510 nan 8.150 nan 0.000 0.443 39 D N 0.161 120.558 120.400 -0.006 0.000 2.103 39 D HA -0.146 4.494 4.640 0.000 0.000 0.190 39 D C 2.272 178.560 176.300 -0.019 0.000 0.997 39 D CA 1.908 55.902 54.000 -0.011 0.000 0.833 39 D CB -0.754 40.036 40.800 -0.017 0.000 0.961 39 D HN 0.412 nan 8.370 nan 0.000 0.447 40 A N 0.653 123.453 122.820 -0.034 0.000 1.958 40 A HA -0.204 4.116 4.320 0.000 0.000 0.221 40 A C 2.582 180.144 177.584 -0.037 0.000 1.178 40 A CA 1.823 53.830 52.037 -0.051 0.000 0.642 40 A CB -0.852 18.109 19.000 -0.065 0.000 0.816 40 A HN 0.183 nan 8.150 nan 0.000 0.453 41 V N 0.004 119.897 119.914 -0.036 0.000 2.358 41 V HA -0.252 3.868 4.120 0.000 0.000 0.246 41 V C 2.388 178.574 176.094 0.152 0.000 1.047 41 V CA 2.188 64.515 62.300 0.044 0.000 1.035 41 V CB -0.870 30.921 31.823 -0.054 0.000 0.658 41 V HN 0.653 nan 8.190 nan 0.000 0.452 42 E N 0.107 120.350 120.200 0.071 0.000 2.077 42 E HA -0.250 4.100 4.350 0.000 0.000 0.193 42 E C 2.155 178.787 176.600 0.053 0.000 0.989 42 E CA 1.507 57.949 56.400 0.069 0.000 0.800 42 E CB -0.152 29.570 29.700 0.036 0.000 0.746 42 E HN 0.703 nan 8.360 nan 0.000 0.452 43 E N 0.353 120.563 120.200 0.016 0.000 2.208 43 E HA -0.110 4.240 4.350 0.000 0.000 0.193 43 E C 2.098 178.662 176.600 -0.060 0.000 0.988 43 E CA 0.471 56.859 56.400 -0.020 0.000 0.828 43 E CB 0.162 29.841 29.700 -0.036 0.000 0.763 43 E HN 0.099 nan 8.360 nan 0.000 0.478 44 Q N -0.879 118.867 119.800 -0.090 0.000 2.339 44 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 44 Q C 0.712 176.422 176.000 -0.484 0.000 0.925 44 Q CA 0.953 56.572 55.803 -0.307 0.000 0.898 44 Q CB 0.509 28.985 28.738 -0.437 0.000 1.013 44 Q HN 0.439 nan 8.270 nan 0.000 0.504 45 Y N -0.835 119.467 120.300 0.004 0.000 2.432 45 Y HA 0.150 4.700 4.550 0.000 0.000 0.252 45 Y C -0.226 175.688 175.900 0.023 0.000 1.097 45 Y CA -0.464 57.654 58.100 0.030 0.000 1.250 45 Y CB 0.841 39.340 38.460 0.064 0.000 1.245 45 Y HN 0.008 nan 8.280 nan 0.000 0.522 46 D N 1.057 121.533 120.400 0.127 0.000 3.187 46 D HA -0.100 4.540 4.640 0.000 0.000 0.244 46 D C -0.983 175.372 176.300 0.092 0.000 1.114 46 D CA 0.888 54.936 54.000 0.080 0.000 0.920 46 D CB -0.787 40.042 40.800 0.049 0.000 0.970 46 D HN 0.190 nan 8.370 nan 0.000 0.418 47 V N -1.600 118.370 119.914 0.094 0.000 3.202 47 V HA 0.845 4.965 4.120 0.000 0.000 0.306 47 V C 0.207 176.335 176.094 0.056 0.000 1.283 47 V CA -0.660 61.685 62.300 0.075 0.000 1.065 47 V CB 2.314 34.189 31.823 0.086 0.000 1.079 47 V HN 0.136 nan 8.190 nan 0.000 0.448 48 T N 1.545 116.125 114.554 0.043 0.000 2.756 48 T HA 0.609 4.959 4.350 0.000 0.000 0.290 48 T C -0.338 174.382 174.700 0.033 0.000 0.985 48 T CA -0.224 61.896 62.100 0.034 0.000 0.955 48 T CB 1.157 70.041 68.868 0.026 0.000 0.930 48 T HN 0.697 nan 8.240 nan 0.000 0.451 49 V N 4.405 124.339 119.914 0.033 0.000 2.498 49 V HA 0.213 4.333 4.120 0.000 0.000 0.279 49 V C 1.050 177.159 176.094 0.026 0.000 1.048 49 V CA -0.254 62.066 62.300 0.033 0.000 0.967 49 V CB 1.390 33.233 31.823 0.033 0.000 0.988 49 V HN 0.837 nan 8.190 nan 0.000 0.473 50 E N 2.523 122.738 120.200 0.025 0.000 2.132 50 E HA 0.105 4.455 4.350 0.000 0.000 0.193 50 E C 0.530 177.142 176.600 0.020 0.000 0.951 50 E CA 0.464 56.877 56.400 0.021 0.000 0.843 50 E CB 0.579 30.290 29.700 0.019 0.000 0.807 50 E HN 0.751 nan 8.360 nan 0.000 0.467 51 Q N 0.075 119.889 119.800 0.023 0.000 2.379 51 Q HA 0.462 4.802 4.340 0.000 0.000 0.278 51 Q C -1.841 174.175 176.000 0.027 0.000 1.068 51 Q CA -0.489 55.327 55.803 0.021 0.000 0.816 51 Q CB 2.588 31.337 28.738 0.018 0.000 1.387 51 Q HN -0.135 nan 8.270 nan 0.000 0.413 52 V N 3.448 123.377 119.914 0.025 0.000 2.525 52 V HA 0.472 4.592 4.120 0.000 0.000 0.299 52 V C -0.825 175.282 176.094 0.022 0.000 1.034 52 V CA -0.780 61.537 62.300 0.030 0.000 0.863 52 V CB 1.884 33.726 31.823 0.031 0.000 0.999 52 V HN 0.769 nan 8.190 nan 0.000 0.423 53 N N 2.644 121.356 118.700 0.020 0.000 2.372 53 N HA 0.633 5.373 4.740 0.000 0.000 0.291 53 N C -0.386 175.127 175.510 0.005 0.000 1.024 53 N CA -0.332 52.723 53.050 0.009 0.000 0.873 53 N CB 2.757 41.247 38.487 0.005 0.000 1.206 53 N HN 0.795 nan 8.380 nan 0.000 0.486 54 T N -0.937 113.616 114.554 -0.001 0.000 2.942 54 T HA 0.495 4.845 4.350 0.000 0.000 0.289 54 T C -0.537 174.150 174.700 -0.021 0.000 1.044 54 T CA -0.789 61.305 62.100 -0.009 0.000 1.023 54 T CB 2.581 71.445 68.868 -0.005 0.000 1.123 54 T HN 0.506 nan 8.240 nan 0.000 0.512 55 Q N 0.762 120.542 119.800 -0.032 0.000 2.327 55 Q HA 0.245 4.585 4.340 0.000 0.000 0.265 55 Q C -1.771 174.203 176.000 -0.043 0.000 0.993 55 Q CA -0.701 55.080 55.803 -0.037 0.000 0.885 55 Q CB 1.612 30.322 28.738 -0.047 0.000 1.379 55 Q HN 0.702 nan 8.270 nan 0.000 0.408 56 N N 2.835 121.513 118.700 -0.036 0.000 2.439 56 N HA 0.173 4.913 4.740 0.000 0.000 0.243 56 N C -0.821 174.669 175.510 -0.033 0.000 1.088 56 N CA 0.210 53.238 53.050 -0.037 0.000 0.940 56 N CB 1.353 39.820 38.487 -0.033 0.000 1.180 56 N HN 0.537 nan 8.380 nan 0.000 0.505 57 T N 2.134 116.666 114.554 -0.036 0.000 2.856 57 T HA 0.075 4.425 4.350 0.000 0.000 0.306 57 T C 1.778 176.471 174.700 -0.013 0.000 1.062 57 T CA -0.165 61.918 62.100 -0.028 0.000 1.083 57 T CB 0.658 69.507 68.868 -0.032 0.000 0.984 57 T HN 0.238 nan 8.240 nan 0.000 0.542 58 M N 1.871 121.468 119.600 -0.005 0.000 2.704 58 M HA 0.066 4.546 4.480 0.000 0.000 0.215 58 M C 0.155 176.460 176.300 0.008 0.000 1.156 58 M CA 0.537 55.837 55.300 0.001 0.000 1.002 58 M CB -1.160 31.442 32.600 0.003 0.000 1.781 58 M HN 0.470 nan 8.290 nan 0.000 0.486 59 D N -0.845 119.562 120.400 0.012 0.000 2.433 59 D HA 0.302 4.942 4.640 0.000 0.000 0.211 59 D C 1.478 177.787 176.300 0.016 0.000 1.114 59 D CA 0.770 54.784 54.000 0.023 0.000 0.837 59 D CB 0.689 41.517 40.800 0.046 0.000 0.984 59 D HN 0.451 nan 8.370 nan 0.000 0.505 60 G N 0.667 109.468 108.800 0.001 0.000 2.199 60 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 60 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 60 G C 0.235 175.125 174.900 -0.017 0.000 0.982 60 G CA 0.043 45.137 45.100 -0.009 0.000 0.632 60 G HN 0.382 nan 8.290 nan 0.000 0.529 61 E N -0.100 120.095 120.200 -0.008 0.000 2.232 61 E HA 0.588 4.938 4.350 0.000 0.000 0.264 61 E C -0.211 176.368 176.600 -0.035 0.000 0.973 61 E CA -0.909 55.481 56.400 -0.016 0.000 0.849 61 E CB 1.581 31.289 29.700 0.014 0.000 1.198 61 E HN 0.190 nan 8.360 nan 0.000 0.407 62 K N 1.632 122.004 120.400 -0.047 0.000 2.185 62 K HA 0.215 4.535 4.320 0.000 0.000 0.269 62 K C -0.921 175.645 176.600 -0.056 0.000 0.987 62 K CA -0.504 55.752 56.287 -0.051 0.000 0.865 62 K CB 1.071 33.540 32.500 -0.051 0.000 1.090 62 K HN 0.292 nan 8.250 nan 0.000 0.450 63 K N 2.627 122.982 120.400 -0.075 0.000 2.206 63 K HA 0.485 4.805 4.320 0.000 0.000 0.264 63 K C -1.586 174.981 176.600 -0.054 0.000 0.967 63 K CA -0.621 55.601 56.287 -0.108 0.000 0.844 63 K CB 1.669 34.033 32.500 -0.227 0.000 1.099 63 K HN 0.647 nan 8.250 nan 0.000 0.441 64 A N 3.514 126.334 122.820 -0.000 0.000 2.331 64 A HA 0.493 4.813 4.320 0.000 0.000 0.320 64 A C -1.126 176.494 177.584 0.060 0.000 1.138 64 A CA -0.738 51.326 52.037 0.045 0.000 0.790 64 A CB 1.443 20.497 19.000 0.091 0.000 1.206 64 A HN 0.467 nan 8.150 nan 0.000 0.470 65 V N 3.776 123.709 119.914 0.032 0.000 2.294 65 V HA 0.284 4.404 4.120 0.000 0.000 0.272 65 V C -0.299 175.824 176.094 0.048 0.000 1.027 65 V CA -0.399 61.914 62.300 0.022 0.000 0.823 65 V CB 1.007 32.829 31.823 -0.003 0.000 1.030 65 V HN 0.602 nan 8.190 nan 0.000 0.457 66 V N 5.840 125.804 119.914 0.083 0.000 2.350 66 V HA 0.425 4.545 4.120 0.000 0.000 0.276 66 V C 0.441 176.567 176.094 0.054 0.000 1.028 66 V CA -0.620 61.735 62.300 0.092 0.000 0.860 66 V CB 1.274 33.204 31.823 0.178 0.000 0.990 66 V HN 0.802 nan 8.190 nan 0.000 0.453 67 R N 4.755 125.278 120.500 0.038 0.000 2.265 67 R HA 0.579 4.919 4.340 0.000 0.000 0.314 67 R C -0.813 175.504 176.300 0.028 0.000 1.053 67 R CA -0.483 55.633 56.100 0.026 0.000 0.931 67 R CB 0.685 30.998 30.300 0.022 0.000 1.024 67 R HN 0.667 nan 8.270 nan 0.000 0.457 68 L N 2.524 123.761 121.223 0.022 0.000 2.399 68 L HA 0.336 4.676 4.340 0.000 0.000 0.265 68 L C 0.726 177.609 176.870 0.021 0.000 1.089 68 L CA -0.718 54.136 54.840 0.024 0.000 0.802 68 L CB 1.642 43.712 42.059 0.019 0.000 1.180 68 L HN 0.755 nan 8.230 nan 0.000 0.454 69 S N -0.436 115.278 115.700 0.022 0.000 2.608 69 S HA 0.082 4.552 4.470 0.000 0.000 0.261 69 S C 0.735 175.346 174.600 0.019 0.000 1.314 69 S CA -0.575 57.637 58.200 0.020 0.000 0.992 69 S CB 0.776 63.987 63.200 0.020 0.000 0.935 69 S HN 0.675 nan 8.310 nan 0.000 0.564 70 E N 0.691 120.902 120.200 0.018 0.000 2.265 70 E HA -0.175 4.175 4.350 0.000 0.000 0.196 70 E C 1.057 177.667 176.600 0.017 0.000 0.996 70 E CA 1.476 57.886 56.400 0.017 0.000 0.832 70 E CB -0.357 29.353 29.700 0.016 0.000 0.756 70 E HN 0.725 nan 8.360 nan 0.000 0.491 71 D N 1.064 121.474 120.400 0.017 0.000 2.144 71 D HA -0.082 4.558 4.640 0.000 0.000 0.199 71 D C 0.276 176.588 176.300 0.020 0.000 0.984 71 D CA 1.053 55.064 54.000 0.018 0.000 0.834 71 D CB 0.045 40.856 40.800 0.018 0.000 0.955 71 D HN 0.149 nan 8.370 nan 0.000 0.465 72 D N 0.358 120.771 120.400 0.021 0.000 2.253 72 D HA 0.210 4.850 4.640 0.000 0.000 0.249 72 D C -0.689 175.621 176.300 0.016 0.000 1.049 72 D CA -0.277 53.736 54.000 0.023 0.000 0.929 72 D CB 1.501 42.318 40.800 0.029 0.000 1.176 72 D HN -0.094 nan 8.370 nan 0.000 0.437 73 D N -0.251 120.157 120.400 0.013 0.000 2.453 73 D HA 0.367 5.007 4.640 0.000 0.000 0.238 73 D C 0.712 177.007 176.300 -0.008 0.000 1.088 73 D CA -0.706 53.297 54.000 0.004 0.000 0.854 73 D CB 1.491 42.294 40.800 0.005 0.000 1.076 73 D HN 0.303 nan 8.370 nan 0.000 0.533 74 A N 3.762 126.570 122.820 -0.021 0.000 1.927 74 A HA -0.302 4.018 4.320 0.000 0.000 0.220 74 A C 1.840 179.390 177.584 -0.057 0.000 1.185 74 A CA 1.797 53.806 52.037 -0.047 0.000 0.639 74 A CB -0.545 18.419 19.000 -0.059 0.000 0.820 74 A HN 0.745 nan 8.150 nan 0.000 0.451 75 Q N -0.756 119.014 119.800 -0.051 0.000 2.096 75 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 75 Q C 2.018 178.000 176.000 -0.031 0.000 0.982 75 Q CA 1.693 57.465 55.803 -0.052 0.000 0.850 75 Q CB -0.246 28.463 28.738 -0.048 0.000 0.901 75 Q HN 0.786 nan 8.270 nan 0.000 0.422 76 E N 0.003 120.194 120.200 -0.014 0.000 2.106 76 E HA -0.135 4.215 4.350 0.000 0.000 0.192 76 E C 2.070 178.680 176.600 0.017 0.000 0.984 76 E CA 1.121 57.523 56.400 0.003 0.000 0.806 76 E CB 0.144 29.851 29.700 0.012 0.000 0.750 76 E HN 0.147 nan 8.360 nan 0.000 0.458 77 V N 1.211 121.132 119.914 0.011 0.000 2.379 77 V HA -0.212 3.908 4.120 0.000 0.000 0.245 77 V C 2.323 178.430 176.094 0.021 0.000 1.044 77 V CA 1.725 64.045 62.300 0.033 0.000 1.036 77 V CB -0.623 31.196 31.823 -0.006 0.000 0.664 77 V HN 0.285 nan 8.190 nan 0.000 0.453 78 A N 0.949 123.747 122.820 -0.036 0.000 1.933 78 A HA -0.212 4.108 4.320 0.000 0.000 0.218 78 A C 2.559 180.139 177.584 -0.006 0.000 1.175 78 A CA 2.298 54.306 52.037 -0.048 0.000 0.628 78 A CB -0.739 18.206 19.000 -0.092 0.000 0.814 78 A HN 0.684 nan 8.150 nan 0.000 0.444 79 S N 1.097 116.796 115.700 -0.002 0.000 2.368 79 S HA -0.251 4.219 4.470 0.000 0.000 0.224 79 S C 2.032 176.650 174.600 0.030 0.000 1.029 79 S CA 1.256 59.460 58.200 0.007 0.000 0.988 79 S CB -0.646 62.556 63.200 0.002 0.000 0.838 79 S HN 0.789 nan 8.310 nan 0.000 0.462 80 R N 1.617 122.147 120.500 0.049 0.000 2.237 80 R HA 0.087 4.427 4.340 0.000 0.000 0.219 80 R C 0.838 177.188 176.300 0.085 0.000 1.080 80 R CA 0.868 57.007 56.100 0.064 0.000 0.995 80 R CB -1.014 29.332 30.300 0.075 0.000 0.875 80 R HN 0.636 nan 8.270 nan 0.000 0.462 81 I N 0.000 120.637 120.570 0.111 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.383 61.300 0.139 0.000 0.000 81 I CB 0.000 38.169 38.000 0.281 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000