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 1vsp_1_V DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.616 174.600 0.027 0.000 1.055 8 S CA 0.000 58.218 58.200 0.030 0.000 1.107 8 S CB 0.000 63.224 63.200 0.039 0.000 0.593 9 G N 1.601 110.419 108.800 0.029 0.000 3.749 9 G HA2 0.542 4.502 3.960 -0.000 0.000 0.339 9 G HA3 0.542 4.502 3.960 -0.000 0.000 0.339 9 G C 0.158 175.076 174.900 0.031 0.000 1.513 9 G CA -0.523 44.594 45.100 0.029 0.000 1.035 9 G HN 0.345 nan 8.290 nan 0.000 0.480 10 K N 1.049 121.467 120.400 0.029 0.000 2.025 10 K HA 0.230 4.550 4.320 -0.000 0.000 0.211 10 K C 1.604 178.227 176.600 0.038 0.000 1.029 10 K CA 0.211 56.517 56.287 0.032 0.000 0.948 10 K CB -0.153 32.363 32.500 0.028 0.000 0.768 10 K HN 0.391 nan 8.250 nan 0.000 0.446 11 R N -1.497 119.022 120.500 0.032 0.000 1.305 11 R HA -0.160 4.180 4.340 -0.000 0.000 0.021 11 R C -0.819 175.500 176.300 0.033 0.000 0.959 11 R CA 1.915 58.033 56.100 0.030 0.000 1.968 11 R CB -2.959 27.365 30.300 0.039 0.000 0.170 11 R HN 0.370 nan 8.270 nan 0.000 0.730 12 P HA 0.215 nan 4.420 nan 0.000 0.213 12 P C 0.653 178.002 177.300 0.082 0.000 1.169 12 P CA 1.174 64.317 63.100 0.072 0.000 0.885 12 P CB 0.369 32.185 31.700 0.192 0.000 0.779 13 I N -1.916 118.732 120.570 0.130 0.000 3.006 13 I HA 0.140 4.310 4.170 -0.000 0.000 0.306 13 I C -0.698 175.458 176.117 0.066 0.000 1.250 13 I CA -1.305 60.066 61.300 0.118 0.000 0.996 13 I CB 2.642 40.787 38.000 0.242 0.000 1.261 13 I HN -0.325 nan 8.210 nan 0.000 0.442 14 V N 5.104 125.043 119.914 0.042 0.000 2.546 14 V HA 0.150 4.270 4.120 -0.000 0.000 0.279 14 V C 0.809 176.910 176.094 0.013 0.000 0.968 14 V CA 0.924 63.236 62.300 0.019 0.000 1.157 14 V CB 0.097 31.923 31.823 0.006 0.000 0.938 14 V HN 0.799 nan 8.190 nan 0.000 0.464 15 A N 6.172 129.001 122.820 0.016 0.000 2.842 15 A HA 0.388 4.708 4.320 -0.000 0.000 0.298 15 A C 0.794 178.393 177.584 0.025 0.000 1.293 15 A CA 0.128 52.175 52.037 0.016 0.000 0.959 15 A CB -0.416 18.597 19.000 0.022 0.000 1.119 15 A HN 1.081 nan 8.150 nan 0.000 0.564 16 N N -1.010 117.692 118.700 0.004 0.000 2.577 16 N HA 0.057 4.797 4.740 -0.000 0.000 0.285 16 N C -0.593 174.850 175.510 -0.111 0.000 1.658 16 N CA -0.077 52.972 53.050 -0.001 0.000 0.865 16 N CB -0.335 38.166 38.487 0.023 0.000 1.419 16 N HN -0.008 nan 8.380 nan 0.000 0.495 17 S N 0.967 116.599 115.700 -0.113 0.000 2.658 17 S HA 0.341 4.811 4.470 -0.000 0.000 0.249 17 S C 0.323 174.744 174.600 -0.297 0.000 1.363 17 S CA 0.215 58.323 58.200 -0.153 0.000 0.964 17 S CB 0.131 63.275 63.200 -0.093 0.000 0.973 17 S HN 0.484 nan 8.310 nan 0.000 0.588 18 I N -0.367 120.070 120.570 -0.221 0.000 2.594 18 I HA 0.430 4.600 4.170 -0.000 0.000 0.272 18 I C -0.602 175.439 176.117 -0.127 0.000 1.225 18 I CA -0.300 60.855 61.300 -0.241 0.000 1.084 18 I CB 0.449 38.314 38.000 -0.225 0.000 1.324 18 I HN 0.485 nan 8.210 nan 0.000 0.481 19 Q N 3.378 123.120 119.800 -0.097 0.000 2.712 19 Q HA 0.730 5.070 4.340 -0.000 0.000 0.267 19 Q C -0.803 175.178 176.000 -0.031 0.000 1.062 19 Q CA -1.046 54.726 55.803 -0.052 0.000 0.888 19 Q CB 2.227 30.942 28.738 -0.039 0.000 1.374 19 Q HN 0.523 nan 8.270 nan 0.000 0.498 20 R N 0.238 120.727 120.500 -0.018 0.000 2.888 20 R HA 0.592 4.932 4.340 -0.000 0.000 0.266 20 R C -0.016 176.282 176.300 -0.003 0.000 1.020 20 R CA -0.582 55.513 56.100 -0.007 0.000 0.963 20 R CB 1.692 31.988 30.300 -0.007 0.000 1.197 20 R HN 0.767 nan 8.270 nan 0.000 0.481 21 R N -0.494 120.007 120.500 0.002 0.000 4.140 21 R HA 0.248 4.588 4.340 -0.000 0.000 0.090 21 R C -0.869 175.434 176.300 0.005 0.000 0.487 21 R CA 0.954 57.056 56.100 0.003 0.000 0.481 21 R CB -0.548 29.755 30.300 0.005 0.000 0.578 21 R HN 1.011 nan 8.270 nan 0.000 0.339 22 G N 1.743 110.547 108.800 0.007 0.000 2.755 22 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 22 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 22 G C -1.133 173.770 174.900 0.005 0.000 1.427 22 G CA 0.049 45.153 45.100 0.007 0.000 0.873 22 G HN 0.729 nan 8.290 nan 0.000 0.580 23 K N 0.089 120.492 120.400 0.005 0.000 2.090 23 K HA 0.864 5.184 4.320 -0.000 0.000 0.250 23 K C 0.183 176.785 176.600 0.003 0.000 1.004 23 K CA -0.231 56.059 56.287 0.004 0.000 0.919 23 K CB 1.778 34.281 32.500 0.004 0.000 1.045 23 K HN 1.980 nan 8.250 nan 0.000 0.471 24 A N 1.194 124.015 122.820 0.002 0.000 2.539 24 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 24 A C -1.531 176.054 177.584 0.002 0.000 1.073 24 A CA -1.061 50.977 52.037 0.002 0.000 0.700 24 A CB 1.575 20.576 19.000 0.002 0.000 1.296 24 A HN 0.697 nan 8.150 nan 0.000 0.405 25 K N 1.955 122.356 120.400 0.001 0.000 2.690 25 K HA 0.313 4.633 4.320 -0.000 0.000 0.243 25 K C -0.361 176.239 176.600 0.001 0.000 0.982 25 K CA -0.840 55.448 56.287 0.001 0.000 0.955 25 K CB 1.784 34.285 32.500 0.001 0.000 1.185 25 K HN 0.820 nan 8.250 nan 0.000 0.467 26 R N 1.435 121.935 120.500 0.001 0.000 2.603 26 R HA 0.373 4.713 4.340 -0.000 0.000 0.225 26 R C 0.327 176.628 176.300 0.001 0.000 1.300 26 R CA -0.205 55.896 56.100 0.001 0.000 1.075 26 R CB 0.095 30.395 30.300 0.001 0.000 1.663 26 R HN 0.446 nan 8.270 nan 0.000 0.546 27 E N -0.833 119.368 120.200 0.000 0.000 2.175 27 E HA 0.300 4.650 4.350 -0.000 0.000 0.195 27 E C 0.001 176.602 176.600 0.000 0.000 0.934 27 E CA 0.560 56.961 56.400 0.000 0.000 0.870 27 E CB 0.420 30.121 29.700 0.000 0.000 0.838 27 E HN 0.809 nan 8.360 nan 0.000 0.474 28 G N -0.710 108.090 108.800 0.000 0.000 2.329 28 G HA2 0.197 4.157 3.960 -0.000 0.000 0.308 28 G HA3 0.197 4.157 3.960 -0.000 0.000 0.308 28 G C 0.182 175.082 174.900 0.000 0.000 1.587 28 G CA -0.505 44.595 45.100 0.000 0.000 0.978 28 G HN 0.149 nan 8.290 nan 0.000 0.685 29 G N -1.112 107.688 108.800 0.000 0.000 2.411 29 G HA2 0.304 4.264 3.960 -0.000 0.000 0.213 29 G HA3 0.304 4.264 3.960 -0.000 0.000 0.213 29 G C 0.681 175.581 174.900 0.000 0.000 1.166 29 G CA 1.160 46.260 45.100 0.000 0.000 0.802 29 G HN 1.254 nan 8.290 nan 0.000 0.533 30 V N 1.838 121.752 119.914 0.000 0.000 2.322 30 V HA 0.590 4.710 4.120 -0.000 0.000 0.258 30 V C 0.730 176.824 176.094 0.000 0.000 1.074 30 V CA 0.165 62.465 62.300 0.000 0.000 0.909 30 V CB -0.370 31.453 31.823 0.000 0.000 1.090 30 V HN 0.825 nan 8.190 nan 0.000 0.486 31 G N 4.720 113.520 108.800 0.000 0.000 3.439 31 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.684 31 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.684 31 G C -0.397 174.503 174.900 0.000 0.000 1.005 31 G CA -0.144 44.956 45.100 0.000 0.000 0.837 31 G HN 0.906 nan 8.290 nan 0.000 0.470 32 K N -0.346 120.054 120.400 0.000 0.000 1.889 32 K HA -0.090 4.230 4.320 -0.000 0.000 0.830 32 K C 0.459 177.059 176.600 0.000 0.000 2.106 32 K CA 1.083 57.370 56.287 0.000 0.000 1.379 32 K CB -0.616 31.884 32.500 0.000 0.000 2.598 32 K HN 0.875 nan 8.250 nan 0.000 0.232 33 K N -0.843 119.557 120.400 0.000 0.000 2.082 33 K HA 0.665 4.985 4.320 -0.000 0.000 0.242 33 K C -1.104 175.496 176.600 0.000 0.000 1.070 33 K CA -0.536 55.752 56.287 0.000 0.000 0.892 33 K CB 2.275 34.775 32.500 0.000 0.000 1.417 33 K HN 0.485 nan 8.250 nan 0.000 0.541 34 T N -0.009 114.545 114.554 0.000 0.000 2.900 34 T HA 0.565 4.915 4.350 -0.000 0.000 0.303 34 T C -1.668 173.032 174.700 0.000 0.000 1.142 34 T CA -0.600 61.501 62.100 0.000 0.000 1.007 34 T CB 1.902 70.770 68.868 0.000 0.000 1.156 34 T HN 0.607 nan 8.240 nan 0.000 0.490 35 T N 0.558 115.112 114.554 0.001 0.000 2.885 35 T HA 0.613 4.963 4.350 -0.000 0.000 0.322 35 T C 0.253 174.953 174.700 0.001 0.000 1.387 35 T CA -0.812 61.288 62.100 0.001 0.000 1.041 35 T CB 1.655 70.524 68.868 0.001 0.000 1.287 35 T HN 0.821 nan 8.240 nan 0.000 0.491 36 G N -0.189 108.612 108.800 0.001 0.000 2.588 36 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 36 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 36 G C 0.340 175.241 174.900 0.001 0.000 1.307 36 G CA -0.138 44.963 45.100 0.001 0.000 1.016 36 G HN 0.634 nan 8.290 nan 0.000 0.503 37 I N -2.547 118.024 120.570 0.002 0.000 4.738 37 I HA 0.340 4.510 4.170 -0.000 0.000 0.315 37 I C 0.329 176.448 176.117 0.002 0.000 1.214 37 I CA 0.491 61.792 61.300 0.002 0.000 1.337 37 I CB 1.082 39.083 38.000 0.002 0.000 1.433 37 I HN 0.492 nan 8.210 nan 0.000 0.472 38 S N 0.618 116.320 115.700 0.003 0.000 2.392 38 S HA 0.432 4.902 4.470 -0.000 0.000 0.246 38 S C -0.645 173.958 174.600 0.004 0.000 0.999 38 S CA -0.645 57.557 58.200 0.003 0.000 1.059 38 S CB 0.164 63.367 63.200 0.004 0.000 1.194 38 S HN -0.001 nan 8.310 nan 0.000 0.421 39 K N 2.306 122.708 120.400 0.004 0.000 2.761 39 K HA 0.688 5.008 4.320 -0.000 0.000 0.286 39 K C 0.597 177.201 176.600 0.007 0.000 1.019 39 K CA -0.712 55.578 56.287 0.005 0.000 1.070 39 K CB 0.357 32.859 32.500 0.003 0.000 1.387 39 K HN 0.729 nan 8.250 nan 0.000 0.509 40 R N -1.616 118.888 120.500 0.007 0.000 3.197 40 R HA 0.206 4.546 4.340 -0.000 0.000 0.271 40 R C -0.941 175.365 176.300 0.010 0.000 0.931 40 R CA -0.502 55.604 56.100 0.010 0.000 0.805 40 R CB 0.451 30.759 30.300 0.014 0.000 1.572 40 R HN 0.680 nan 8.270 nan 0.000 0.462 41 R N 0.160 120.669 120.500 0.015 0.000 3.173 41 R HA 0.597 4.937 4.340 -0.000 0.000 0.225 41 R C -0.851 175.464 176.300 0.024 0.000 1.587 41 R CA -0.818 55.290 56.100 0.014 0.000 1.033 41 R CB 0.625 30.935 30.300 0.015 0.000 1.804 41 R HN 0.751 nan 8.270 nan 0.000 0.526 42 Q N -1.624 118.194 119.800 0.029 0.000 2.943 42 Q HA 0.196 4.536 4.340 -0.000 0.000 0.305 42 Q C -1.791 174.253 176.000 0.073 0.000 0.873 42 Q CA -0.965 54.876 55.803 0.062 0.000 0.773 42 Q CB 0.834 29.600 28.738 0.047 0.000 1.501 42 Q HN 0.602 nan 8.270 nan 0.000 0.442 43 Y N 2.146 122.444 120.300 -0.003 0.000 2.717 43 Y HA 0.384 4.934 4.550 -0.000 0.000 0.329 43 Y C -2.079 173.819 175.900 -0.004 0.000 1.017 43 Y CA -1.901 56.197 58.100 -0.003 0.000 1.275 43 Y CB 1.497 39.955 38.460 -0.003 0.000 1.109 43 Y HN 0.361 nan 8.280 nan 0.000 0.511 44 P HA 0.103 nan 4.420 nan 0.000 0.232 44 P C -0.732 176.571 177.300 0.004 0.000 1.814 44 P CA -0.018 63.083 63.100 0.001 0.000 1.085 44 P CB 0.120 31.799 31.700 -0.036 0.000 1.901 45 N N 2.397 121.151 118.700 0.090 0.000 2.399 45 N HA 0.249 4.989 4.740 -0.000 0.000 0.250 45 N C 0.331 175.862 175.510 0.035 0.000 1.272 45 N CA -0.041 53.063 53.050 0.090 0.000 0.928 45 N CB 0.909 39.485 38.487 0.149 0.000 1.158 45 N HN 0.336 nan 8.380 nan 0.000 0.463 46 L N -1.197 120.038 121.223 0.020 0.000 2.381 46 L HA 0.526 4.866 4.340 -0.000 0.000 0.268 46 L C -0.028 176.833 176.870 -0.014 0.000 0.997 46 L CA -1.300 53.536 54.840 -0.006 0.000 0.818 46 L CB 1.441 43.487 42.059 -0.023 0.000 1.310 46 L HN 0.240 nan 8.230 nan 0.000 0.416 47 Q N 2.304 122.087 119.800 -0.029 0.000 2.349 47 Q HA 0.338 4.678 4.340 -0.000 0.000 0.287 47 Q C -1.179 174.794 176.000 -0.045 0.000 1.044 47 Q CA 1.064 56.847 55.803 -0.034 0.000 0.918 47 Q CB 0.718 29.431 28.738 -0.041 0.000 1.242 47 Q HN 0.716 nan 8.270 nan 0.000 0.405 48 K N 0.942 121.323 120.400 -0.032 0.000 2.548 48 K HA 0.772 5.092 4.320 -0.000 0.000 0.282 48 K C -1.699 174.887 176.600 -0.024 0.000 1.006 48 K CA -0.939 55.331 56.287 -0.029 0.000 0.892 48 K CB 2.095 34.589 32.500 -0.010 0.000 1.499 48 K HN 0.403 nan 8.250 nan 0.000 0.433 49 V N 0.796 120.696 119.914 -0.022 0.000 3.147 49 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 49 V C -0.911 175.174 176.094 -0.016 0.000 1.302 49 V CA -1.036 61.250 62.300 -0.023 0.000 1.015 49 V CB 2.284 34.084 31.823 -0.038 0.000 1.086 49 V HN 0.641 nan 8.190 nan 0.000 0.437 50 R N 0.447 120.939 120.500 -0.014 0.000 2.553 50 R HA 0.685 5.025 4.340 -0.000 0.000 0.263 50 R C -0.023 176.262 176.300 -0.025 0.000 1.066 50 R CA -0.379 55.719 56.100 -0.004 0.000 1.135 50 R CB 1.682 31.980 30.300 -0.004 0.000 1.148 50 R HN 0.545 nan 8.270 nan 0.000 0.558 51 V N 0.714 120.623 119.914 -0.008 0.000 5.415 51 V HA 0.168 4.288 4.120 -0.000 0.000 0.236 51 V C 0.135 176.210 176.094 -0.032 0.000 1.312 51 V CA -0.104 62.191 62.300 -0.010 0.000 0.815 51 V CB -0.226 31.674 31.823 0.129 0.000 1.250 51 V HN 0.785 nan 8.190 nan 0.000 0.345 52 R N -1.108 119.370 120.500 -0.036 0.000 2.360 52 R HA 0.397 4.737 4.340 -0.000 0.000 0.233 52 R C -1.915 174.391 176.300 0.011 0.000 0.778 52 R CA 0.129 56.208 56.100 -0.036 0.000 0.780 52 R CB -0.187 30.148 30.300 0.057 0.000 1.482 52 R HN 0.387 nan 8.270 nan 0.000 0.312 53 V N 1.186 121.017 119.914 -0.138 0.000 3.114 53 V HA 0.994 5.114 4.120 -0.000 0.000 0.308 53 V C -0.901 175.164 176.094 -0.048 0.000 1.168 53 V CA -0.366 61.927 62.300 -0.013 0.000 1.015 53 V CB 2.309 34.261 31.823 0.215 0.000 1.050 53 V HN 0.636 nan 8.190 nan 0.000 0.433 54 A N 0.950 123.784 122.820 0.024 0.000 2.437 54 A HA 0.717 5.037 4.320 -0.000 0.000 0.293 54 A C 0.381 177.994 177.584 0.048 0.000 1.038 54 A CA 0.182 52.233 52.037 0.023 0.000 0.708 54 A CB 1.666 20.663 19.000 -0.006 0.000 1.251 54 A HN 1.183 nan 8.150 nan 0.000 0.409 55 G N -0.166 108.672 108.800 0.064 0.000 3.020 55 G HA2 0.360 4.320 3.960 -0.000 0.000 0.217 55 G HA3 0.360 4.320 3.960 -0.000 0.000 0.217 55 G C 0.538 175.459 174.900 0.034 0.000 1.144 55 G CA 1.035 46.167 45.100 0.053 0.000 0.760 55 G HN 0.875 nan 8.290 nan 0.000 0.548 56 Q N -1.473 118.344 119.800 0.028 0.000 1.830 56 Q HA 0.006 4.346 4.340 -0.000 0.000 0.149 56 Q C -0.954 175.052 176.000 0.009 0.000 0.679 56 Q CA 0.094 55.907 55.803 0.017 0.000 0.791 56 Q CB 0.287 29.036 28.738 0.019 0.000 1.115 56 Q HN 0.259 nan 8.270 nan 0.000 0.327 57 E N 1.375 121.582 120.200 0.012 0.000 2.565 57 E HA 0.391 4.741 4.350 -0.000 0.000 0.343 57 E C -1.356 175.235 176.600 -0.014 0.000 0.968 57 E CA -0.134 56.262 56.400 -0.005 0.000 0.773 57 E CB 0.671 30.369 29.700 -0.003 0.000 1.513 57 E HN 0.375 nan 8.360 nan 0.000 0.384 58 I N 0.092 120.625 120.570 -0.062 0.000 3.191 58 I HA 0.688 4.858 4.170 -0.000 0.000 0.313 58 I C -0.641 175.221 176.117 -0.425 0.000 1.193 58 I CA -1.101 60.105 61.300 -0.157 0.000 0.968 58 I CB 2.687 40.685 38.000 -0.003 0.000 1.262 58 I HN 0.231 nan 8.210 nan 0.000 0.456 59 T N 1.839 115.919 114.554 -0.789 0.000 3.128 59 T HA 0.579 4.929 4.350 -0.000 0.000 0.363 59 T C -1.356 172.842 174.700 -0.838 0.000 1.610 59 T CA -0.539 61.066 62.100 -0.826 0.000 1.126 59 T CB 1.297 69.977 68.868 -0.312 0.000 1.416 59 T HN 0.450 nan 8.240 nan 0.000 0.480 60 F N 0.215 120.181 119.950 0.028 0.000 2.706 60 F HA 0.761 5.288 4.527 -0.000 0.000 0.328 60 F C 0.129 175.937 175.800 0.013 0.000 1.123 60 F CA -1.442 56.571 58.000 0.021 0.000 0.978 60 F CB 1.267 40.283 39.000 0.026 0.000 1.404 60 F HN 0.360 nan 8.300 nan 0.000 0.497 61 R N 1.075 121.708 120.500 0.223 0.000 2.514 61 R HA 0.870 5.210 4.340 -0.000 0.000 0.301 61 R C -1.510 174.846 176.300 0.094 0.000 0.962 61 R CA -0.531 55.637 56.100 0.113 0.000 0.882 61 R CB 1.690 32.040 30.300 0.084 0.000 1.143 61 R HN 0.729 nan 8.270 nan 0.000 0.452 62 V N -0.195 119.757 119.914 0.063 0.000 3.098 62 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 62 V C -0.097 176.021 176.094 0.040 0.000 1.515 62 V CA -0.560 61.776 62.300 0.059 0.000 1.020 62 V CB 0.639 32.501 31.823 0.065 0.000 1.053 62 V HN 0.861 nan 8.190 nan 0.000 0.476 63 A N -0.190 122.664 122.820 0.057 0.000 3.364 63 A HA 0.942 5.262 4.320 -0.000 0.000 0.157 63 A C 1.257 178.799 177.584 -0.070 0.000 1.964 63 A CA 1.239 53.274 52.037 -0.004 0.000 1.162 63 A CB -0.608 18.392 19.000 0.001 0.000 1.836 63 A HN 2.267 nan 8.150 nan 0.000 0.802 64 A N -2.660 120.055 122.820 -0.175 0.000 1.730 64 A HA 0.408 4.728 4.320 -0.000 0.000 0.160 64 A C 1.594 179.073 177.584 -0.174 0.000 1.746 64 A CA 0.998 52.945 52.037 -0.149 0.000 1.283 64 A CB -0.789 18.135 19.000 -0.126 0.000 0.995 64 A HN 1.108 nan 8.150 nan 0.000 0.764 65 S N 0.750 116.291 115.700 -0.265 0.000 3.048 65 S HA 0.082 4.552 4.470 -0.000 0.000 0.254 65 S C -0.046 174.493 174.600 -0.102 0.000 1.084 65 S CA 0.068 58.163 58.200 -0.175 0.000 1.195 65 S CB -1.109 62.007 63.200 -0.141 0.000 0.870 65 S HN 0.539 nan 8.310 nan 0.000 0.483 66 H N -0.000 119.058 119.070 -0.020 0.000 2.562 66 H HA 0.340 4.896 4.556 -0.000 0.000 0.249 66 H C 1.212 176.521 175.328 -0.031 0.000 1.195 66 H CA -0.438 55.599 56.048 -0.018 0.000 0.938 66 H CB 0.248 30.001 29.762 -0.016 0.000 1.891 66 H HN 0.368 nan 8.280 nan 0.000 0.595 67 I N 1.981 122.587 120.570 0.060 0.000 2.113 67 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 67 I C -0.202 175.927 176.117 0.020 0.000 1.057 67 I CA 1.479 62.782 61.300 0.004 0.000 1.314 67 I CB -1.062 36.942 38.000 0.007 0.000 1.022 67 I HN 0.374 nan 8.210 nan 0.000 0.408 68 P HA -0.179 nan 4.420 nan 0.000 0.212 68 P C 1.426 178.765 177.300 0.065 0.000 1.179 68 P CA 1.749 64.889 63.100 0.067 0.000 0.898 68 P CB -0.232 31.501 31.700 0.055 0.000 0.775 69 K N 1.060 121.484 120.400 0.041 0.000 2.117 69 K HA -0.242 4.078 4.320 -0.000 0.000 0.215 69 K C 1.933 178.556 176.600 0.038 0.000 1.053 69 K CA 3.011 59.305 56.287 0.013 0.000 0.935 69 K CB -2.048 30.419 32.500 -0.054 0.000 0.719 69 K HN 0.166 nan 8.250 nan 0.000 0.460 70 V N -1.375 118.565 119.914 0.044 0.000 2.214 70 V HA -0.276 3.844 4.120 -0.000 0.000 0.244 70 V C 2.349 178.535 176.094 0.154 0.000 1.045 70 V CA 1.694 64.026 62.300 0.052 0.000 0.993 70 V CB -1.458 30.347 31.823 -0.029 0.000 0.633 70 V HN 0.422 nan 8.190 nan 0.000 0.449 71 Y N 0.892 121.225 120.300 0.055 0.000 2.133 71 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 71 Y C 3.018 178.938 175.900 0.034 0.000 1.134 71 Y CA 1.539 59.669 58.100 0.049 0.000 1.133 71 Y CB -0.232 38.253 38.460 0.042 0.000 0.987 71 Y HN 0.417 nan 8.280 nan 0.000 0.502 72 E N 0.811 121.132 120.200 0.201 0.000 2.196 72 E HA -0.323 4.027 4.350 -0.000 0.000 0.222 72 E C 1.920 178.566 176.600 0.078 0.000 1.072 72 E CA 2.299 58.762 56.400 0.106 0.000 0.902 72 E CB -0.476 29.267 29.700 0.072 0.000 0.780 72 E HN 0.474 nan 8.360 nan 0.000 0.467 73 L N -0.099 121.171 121.223 0.077 0.000 2.044 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 73 L C 2.636 179.540 176.870 0.057 0.000 1.075 73 L CA 0.792 55.662 54.840 0.050 0.000 0.747 73 L CB -0.408 41.671 42.059 0.033 0.000 0.903 73 L HN 0.107 nan 8.230 nan 0.000 0.435 74 V N -0.235 119.739 119.914 0.101 0.000 2.409 74 V HA -0.294 3.826 4.120 -0.000 0.000 0.261 74 V C 1.038 177.160 176.094 0.046 0.000 1.099 74 V CA 1.428 63.788 62.300 0.100 0.000 1.100 74 V CB -0.735 31.187 31.823 0.165 0.000 0.677 74 V HN 0.440 nan 8.190 nan 0.000 0.460 75 E N 1.423 121.641 120.200 0.030 0.000 1.858 75 E HA 0.143 4.493 4.350 -0.000 0.000 0.278 75 E C 0.215 176.821 176.600 0.010 0.000 1.172 75 E CA 0.242 56.647 56.400 0.010 0.000 1.127 75 E CB -0.277 29.425 29.700 0.005 0.000 1.084 75 E HN 0.546 nan 8.360 nan 0.000 0.455 76 R N 0.506 121.012 120.500 0.010 0.000 2.514 76 R HA 0.495 4.835 4.340 -0.000 0.000 0.301 76 R C -0.384 175.917 176.300 0.002 0.000 0.962 76 R CA -0.684 55.418 56.100 0.004 0.000 0.882 76 R CB 1.801 32.100 30.300 -0.000 0.000 1.143 76 R HN 0.286 nan 8.270 nan 0.000 0.452 77 A N 3.534 126.354 122.820 -0.001 0.000 2.437 77 A HA 0.372 4.692 4.320 -0.000 0.000 0.303 77 A C -0.599 176.984 177.584 -0.002 0.000 1.324 77 A CA 0.001 52.037 52.037 -0.001 0.000 0.983 77 A CB -0.294 18.704 19.000 -0.002 0.000 1.142 77 A HN 0.732 nan 8.150 nan 0.000 0.541 78 K N 0.870 121.271 120.400 0.000 0.000 2.774 78 K HA 0.586 4.906 4.320 -0.000 0.000 0.283 78 K C -0.546 176.056 176.600 0.004 0.000 1.050 78 K CA 0.123 56.410 56.287 0.000 0.000 0.872 78 K CB 0.028 32.526 32.500 -0.003 0.000 1.434 78 K HN 0.941 nan 8.250 nan 0.000 0.372 79 G N 1.122 109.925 108.800 0.004 0.000 2.481 79 G HA2 0.912 4.872 3.960 -0.000 0.000 0.315 79 G HA3 0.912 4.872 3.960 -0.000 0.000 0.315 79 G C -1.085 173.819 174.900 0.007 0.000 1.231 79 G CA -0.774 44.330 45.100 0.007 0.000 0.968 79 G HN 0.604 nan 8.290 nan 0.000 0.482 80 L N -0.935 120.294 121.223 0.011 0.000 2.297 80 L HA 0.451 4.791 4.340 -0.000 0.000 0.302 80 L C 0.150 177.030 176.870 0.017 0.000 0.617 80 L CA -0.837 54.010 54.840 0.012 0.000 1.179 80 L CB 0.753 42.818 42.059 0.010 0.000 1.686 80 L HN 0.630 nan 8.230 nan 0.000 0.335 81 R N -0.887 119.626 120.500 0.021 0.000 3.515 81 R HA 0.510 4.850 4.340 -0.000 0.000 0.239 81 R C -1.020 175.303 176.300 0.038 0.000 1.336 81 R CA -0.660 55.456 56.100 0.026 0.000 0.959 81 R CB 0.333 30.645 30.300 0.020 0.000 1.524 81 R HN 0.265 nan 8.270 nan 0.000 0.466 82 L N 1.557 122.803 121.223 0.039 0.000 3.014 82 L HA 0.259 4.599 4.340 -0.000 0.000 0.263 82 L C -0.186 176.712 176.870 0.047 0.000 1.207 82 L CA 0.271 55.143 54.840 0.053 0.000 1.017 82 L CB 0.027 42.116 42.059 0.049 0.000 1.360 82 L HN 0.444 nan 8.230 nan 0.000 0.560 83 E N 0.818 121.038 120.200 0.033 0.000 3.072 83 E HA 0.279 4.629 4.350 -0.000 0.000 0.241 83 E C 0.941 177.559 176.600 0.031 0.000 0.962 83 E CA 0.989 57.404 56.400 0.026 0.000 0.955 83 E CB -0.181 29.529 29.700 0.017 0.000 0.899 83 E HN 0.485 nan 8.360 nan 0.000 0.547 84 G N 2.968 111.787 108.800 0.031 0.000 2.698 84 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.233 84 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.233 84 G C 0.468 175.401 174.900 0.055 0.000 1.352 84 G CA -0.307 44.815 45.100 0.036 0.000 0.879 84 G HN 0.547 nan 8.290 nan 0.000 0.567 85 L N -0.138 121.121 121.223 0.061 0.000 2.151 85 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 85 L C 2.507 179.466 176.870 0.148 0.000 1.084 85 L CA 3.169 58.065 54.840 0.092 0.000 0.764 85 L CB -1.021 41.095 42.059 0.094 0.000 0.891 85 L HN 1.598 nan 8.230 nan 0.000 0.435 86 S N -4.506 111.264 115.700 0.117 0.000 1.432 86 S HA -0.091 4.379 4.470 -0.000 0.000 0.249 86 S C -1.031 173.580 174.600 0.018 0.000 0.776 86 S CA 0.530 58.802 58.200 0.120 0.000 1.145 86 S CB -1.962 61.376 63.200 0.231 0.000 1.297 86 S HN 0.417 nan 8.310 nan 0.000 0.502 87 P HA -0.084 nan 4.420 nan 0.000 0.220 87 P C 1.420 178.636 177.300 -0.140 0.000 1.152 87 P CA 1.663 64.605 63.100 -0.262 0.000 0.812 87 P CB -0.264 31.325 31.700 -0.185 0.000 0.792 88 K N 1.979 122.349 120.400 -0.050 0.000 1.986 88 K HA -0.258 4.062 4.320 -0.000 0.000 0.230 88 K C 2.067 178.638 176.600 -0.047 0.000 1.048 88 K CA 2.088 58.355 56.287 -0.033 0.000 1.008 88 K CB -1.607 30.889 32.500 -0.007 0.000 0.737 88 K HN 0.147 nan 8.250 nan 0.000 0.447 89 E N 1.740 121.916 120.200 -0.039 0.000 2.086 89 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 89 E C 2.284 178.849 176.600 -0.057 0.000 1.012 89 E CA 2.016 58.393 56.400 -0.038 0.000 0.812 89 E CB -0.729 28.954 29.700 -0.027 0.000 0.743 89 E HN 0.627 nan 8.360 nan 0.000 0.453 90 I N 1.301 121.818 120.570 -0.089 0.000 2.090 90 I HA -0.247 3.923 4.170 -0.000 0.000 0.236 90 I C 2.635 178.686 176.117 -0.110 0.000 1.064 90 I CA 1.553 62.784 61.300 -0.114 0.000 1.324 90 I CB -0.363 37.523 38.000 -0.190 0.000 1.044 90 I HN -0.010 nan 8.210 nan 0.000 0.399 91 K N 1.078 121.397 120.400 -0.136 0.000 2.189 91 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 91 K C 1.940 178.501 176.600 -0.064 0.000 1.046 91 K CA 1.593 57.818 56.287 -0.103 0.000 0.928 91 K CB -0.322 32.121 32.500 -0.095 0.000 0.720 91 K HN 0.110 nan 8.250 nan 0.000 0.458 92 K N 1.564 121.931 120.400 -0.054 0.000 2.026 92 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 92 K C 0.599 177.178 176.600 -0.035 0.000 1.048 92 K CA 1.644 57.909 56.287 -0.037 0.000 0.929 92 K CB -0.028 32.454 32.500 -0.030 0.000 0.713 92 K HN 0.169 nan 8.250 nan 0.000 0.439 93 E N 0.316 120.492 120.200 -0.040 0.000 2.424 93 E HA 0.034 4.384 4.350 -0.000 0.000 0.237 93 E C -0.873 175.705 176.600 -0.037 0.000 1.381 93 E CA -0.139 56.240 56.400 -0.034 0.000 1.587 93 E CB 0.005 29.686 29.700 -0.032 0.000 1.398 93 E HN 0.068 nan 8.360 nan 0.000 0.439 94 L N 1.627 122.827 121.223 -0.039 0.000 2.384 94 L HA 0.287 4.627 4.340 -0.000 0.000 0.261 94 L C -0.111 176.739 176.870 -0.032 0.000 1.024 94 L CA -0.116 54.701 54.840 -0.039 0.000 0.899 94 L CB 0.766 42.796 42.059 -0.050 0.000 1.243 94 L HN 0.062 nan 8.230 nan 0.000 0.449 95 L N 0.000 121.206 121.223 -0.028 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 95 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502