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 3l7p_1_E DATA FIRST_RESID 0 DATA SEQUENCE SMKKIEAIIR SDKLEDLKAA LVQSGFIKGM TISQVLGFGN XXXXXXXXXX DATA SEQUENCE XXXXPTLLAK VKVEIVAHDA AVEEMITTIS QAVKXXXXXD GKIFVSPVDE DATA SEQUENCE IVRI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.651 174.600 0.085 0.000 1.055 0 S CA 0.000 58.238 58.200 0.063 0.000 1.107 0 S CB 0.000 63.223 63.200 0.038 0.000 0.593 1 M N 1.498 121.131 119.600 0.055 0.000 2.598 1 M HA 0.686 5.166 4.480 -0.000 0.000 0.317 1 M C -0.595 175.708 176.300 0.005 0.000 1.201 1 M CA -0.415 54.898 55.300 0.022 0.000 0.971 1 M CB 1.335 33.929 32.600 -0.009 0.000 1.657 1 M HN 0.735 nan 8.290 nan 0.000 0.470 2 K N 1.188 121.579 120.400 -0.016 0.000 2.498 2 K HA 0.397 4.717 4.320 -0.000 0.000 0.254 2 K C -1.108 175.473 176.600 -0.032 0.000 0.933 2 K CA -0.692 55.587 56.287 -0.014 0.000 0.806 2 K CB 2.847 35.340 32.500 -0.012 0.000 1.301 2 K HN 0.580 nan 8.250 nan 0.000 0.432 3 K N 3.520 123.908 120.400 -0.019 0.000 2.227 3 K HA 0.379 4.698 4.320 -0.000 0.000 0.280 3 K C -0.544 176.030 176.600 -0.044 0.000 1.041 3 K CA -0.348 55.921 56.287 -0.029 0.000 0.905 3 K CB 0.494 32.990 32.500 -0.008 0.000 1.068 3 K HN 0.519 nan 8.250 nan 0.000 0.470 4 I N 4.170 124.691 120.570 -0.082 0.000 2.354 4 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 4 I C -0.359 175.641 176.117 -0.194 0.000 0.989 4 I CA -0.669 60.556 61.300 -0.124 0.000 1.188 4 I CB 1.707 39.632 38.000 -0.126 0.000 1.342 4 I HN 0.651 nan 8.210 nan 0.000 0.457 5 E N 4.774 124.764 120.200 -0.351 0.000 2.238 5 E HA 0.753 5.102 4.350 -0.000 0.000 0.267 5 E C -1.054 175.122 176.600 -0.706 0.000 0.887 5 E CA -0.835 55.254 56.400 -0.519 0.000 0.769 5 E CB 2.654 31.963 29.700 -0.652 0.000 1.187 5 E HN 0.687 nan 8.360 nan 0.000 0.416 6 A N 3.021 125.574 122.820 -0.445 0.000 2.356 6 A HA 0.596 4.916 4.320 -0.000 0.000 0.310 6 A C -1.198 176.261 177.584 -0.208 0.000 1.075 6 A CA -0.664 51.179 52.037 -0.323 0.000 0.746 6 A CB 0.754 19.646 19.000 -0.179 0.000 1.221 6 A HN 0.419 nan 8.150 nan 0.000 0.443 7 I N 4.065 124.568 120.570 -0.111 0.000 2.354 7 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 7 I C 0.051 176.165 176.117 -0.005 0.000 1.007 7 I CA -0.673 60.618 61.300 -0.014 0.000 1.167 7 I CB 0.523 38.575 38.000 0.086 0.000 1.320 7 I HN 0.680 nan 8.210 nan 0.000 0.458 8 I N 2.566 123.124 120.570 -0.019 0.000 2.797 8 I HA 0.632 4.802 4.170 -0.000 0.000 0.307 8 I C 0.337 176.446 176.117 -0.014 0.000 1.033 8 I CA -1.258 60.032 61.300 -0.016 0.000 1.071 8 I CB 1.645 39.630 38.000 -0.026 0.000 1.255 8 I HN 0.395 nan 8.210 nan 0.000 0.445 9 R N 2.388 122.882 120.500 -0.010 0.000 2.537 9 R HA 0.043 4.383 4.340 -0.000 0.000 0.281 9 R C 1.042 177.332 176.300 -0.016 0.000 0.988 9 R CA 0.442 56.535 56.100 -0.012 0.000 1.077 9 R CB 0.617 30.913 30.300 -0.008 0.000 0.932 9 R HN 0.863 nan 8.270 nan 0.000 0.409 10 S N 2.156 117.844 115.700 -0.019 0.000 2.402 10 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 10 S C 1.092 175.683 174.600 -0.016 0.000 1.030 10 S CA 1.806 59.994 58.200 -0.020 0.000 1.003 10 S CB -0.171 63.015 63.200 -0.023 0.000 0.813 10 S HN 0.826 nan 8.310 nan 0.000 0.477 11 D N 0.184 120.576 120.400 -0.013 0.000 2.363 11 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 11 D C 1.010 177.305 176.300 -0.009 0.000 1.020 11 D CA 0.445 54.439 54.000 -0.010 0.000 0.892 11 D CB -0.063 40.731 40.800 -0.008 0.000 0.900 11 D HN 0.207 nan 8.370 nan 0.000 0.531 12 K N 0.024 120.417 120.400 -0.011 0.000 2.373 12 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 12 K C 1.607 178.200 176.600 -0.011 0.000 1.025 12 K CA -0.388 55.893 56.287 -0.010 0.000 1.115 12 K CB 0.437 32.931 32.500 -0.010 0.000 0.858 12 K HN 0.093 nan 8.250 nan 0.000 0.525 13 L N 2.385 123.601 121.223 -0.012 0.000 1.997 13 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 13 L C 2.299 179.164 176.870 -0.009 0.000 1.074 13 L CA 2.216 57.048 54.840 -0.013 0.000 0.763 13 L CB -0.505 41.546 42.059 -0.013 0.000 0.890 13 L HN 0.161 nan 8.230 nan 0.000 0.434 14 E N -0.361 119.835 120.200 -0.007 0.000 2.051 14 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 14 E C 1.871 178.469 176.600 -0.003 0.000 0.991 14 E CA 1.879 58.276 56.400 -0.004 0.000 0.799 14 E CB -0.420 29.278 29.700 -0.004 0.000 0.748 14 E HN 0.582 nan 8.360 nan 0.000 0.449 15 D N -0.013 120.385 120.400 -0.003 0.000 2.123 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 15 D C 1.922 178.222 176.300 -0.001 0.000 0.992 15 D CA 0.978 54.977 54.000 -0.002 0.000 0.833 15 D CB -0.406 40.392 40.800 -0.003 0.000 0.954 15 D HN 0.216 nan 8.370 nan 0.000 0.455 16 L N 1.415 122.636 121.223 -0.005 0.000 2.017 16 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 16 L C 2.063 178.933 176.870 0.001 0.000 1.073 16 L CA 1.805 56.642 54.840 -0.006 0.000 0.745 16 L CB -0.610 41.441 42.059 -0.014 0.000 0.894 16 L HN -0.124 nan 8.230 nan 0.000 0.432 17 K N -0.846 119.554 120.400 0.000 0.000 2.020 17 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 17 K C 1.963 178.570 176.600 0.011 0.000 1.050 17 K CA 1.687 57.977 56.287 0.005 0.000 0.929 17 K CB -0.275 32.226 32.500 0.001 0.000 0.714 17 K HN 0.473 nan 8.250 nan 0.000 0.443 18 A N 0.894 123.719 122.820 0.008 0.000 1.902 18 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 18 A C 2.303 179.897 177.584 0.016 0.000 1.181 18 A CA 1.987 54.030 52.037 0.010 0.000 0.623 18 A CB -0.737 18.267 19.000 0.006 0.000 0.818 18 A HN 0.489 nan 8.150 nan 0.000 0.443 19 A N -0.530 122.300 122.820 0.017 0.000 1.902 19 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 19 A C 2.142 179.753 177.584 0.045 0.000 1.181 19 A CA 1.587 53.639 52.037 0.025 0.000 0.623 19 A CB -0.541 18.468 19.000 0.016 0.000 0.818 19 A HN 0.457 nan 8.150 nan 0.000 0.443 20 L N -0.927 120.325 121.223 0.047 0.000 2.179 20 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 20 L C 2.452 179.370 176.870 0.080 0.000 1.096 20 L CA 0.419 55.309 54.840 0.084 0.000 0.779 20 L CB -0.338 41.765 42.059 0.072 0.000 0.922 20 L HN 0.213 nan 8.230 nan 0.000 0.443 21 V N -0.065 119.875 119.914 0.043 0.000 2.231 21 V HA -0.407 3.713 4.120 -0.000 0.000 0.248 21 V C 2.537 178.644 176.094 0.022 0.000 1.054 21 V CA 2.356 64.670 62.300 0.023 0.000 1.015 21 V CB -0.504 31.326 31.823 0.012 0.000 0.638 21 V HN 0.571 nan 8.190 nan 0.000 0.444 22 Q N 0.215 120.032 119.800 0.028 0.000 2.084 22 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 22 Q C 2.272 178.296 176.000 0.040 0.000 0.978 22 Q CA 2.258 58.077 55.803 0.025 0.000 0.844 22 Q CB -0.215 28.538 28.738 0.025 0.000 0.898 22 Q HN 0.778 nan 8.270 nan 0.000 0.426 23 S N -1.365 114.386 115.700 0.085 0.000 2.515 23 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 23 S C 1.312 175.973 174.600 0.101 0.000 0.987 23 S CA 0.741 59.034 58.200 0.154 0.000 0.936 23 S CB -0.023 63.334 63.200 0.261 0.000 0.766 23 S HN 0.713 nan 8.310 nan 0.000 0.528 24 G N 0.103 108.903 108.800 0.000 0.000 2.137 24 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 24 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 24 G C 0.054 174.751 174.900 -0.339 0.000 1.002 24 G CA 0.283 45.276 45.100 -0.179 0.000 0.702 24 G HN 0.572 nan 8.290 nan 0.000 0.515 25 F N -0.803 119.144 119.950 -0.004 0.000 2.683 25 F HA 0.450 4.977 4.527 -0.000 0.000 0.306 25 F C 2.021 177.812 175.800 -0.014 0.000 1.102 25 F CA -0.200 57.796 58.000 -0.008 0.000 1.244 25 F CB 0.225 39.219 39.000 -0.009 0.000 1.029 25 F HN 0.191 nan 8.300 nan 0.000 0.545 26 I N 1.103 121.738 120.570 0.109 0.000 2.208 26 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 26 I C 2.510 178.654 176.117 0.046 0.000 1.097 26 I CA 1.833 63.171 61.300 0.063 0.000 1.363 26 I CB -0.268 37.750 38.000 0.030 0.000 1.051 26 I HN 0.101 nan 8.210 nan 0.000 0.413 27 K N 0.099 120.517 120.400 0.031 0.000 2.209 27 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 27 K C 1.912 178.530 176.600 0.030 0.000 1.048 27 K CA 1.360 57.657 56.287 0.018 0.000 0.940 27 K CB -0.535 31.964 32.500 -0.002 0.000 0.729 27 K HN 0.484 nan 8.250 nan 0.000 0.451 28 G N 0.614 109.453 108.800 0.064 0.000 2.744 28 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.211 28 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.211 28 G C 0.351 175.268 174.900 0.028 0.000 1.143 28 G CA -0.210 44.924 45.100 0.058 0.000 0.788 28 G HN 0.267 nan 8.290 nan 0.000 0.534 29 M N 1.548 121.163 119.600 0.026 0.000 2.180 29 M HA 0.425 4.905 4.480 -0.000 0.000 0.350 29 M C -0.855 175.443 176.300 -0.004 0.000 1.125 29 M CA -0.141 55.162 55.300 0.004 0.000 1.031 29 M CB 1.581 34.185 32.600 0.008 0.000 1.623 29 M HN -0.122 nan 8.290 nan 0.000 0.451 30 T N 5.824 120.370 114.554 -0.014 0.000 2.867 30 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 30 T C -0.844 173.844 174.700 -0.021 0.000 1.000 30 T CA -0.506 61.585 62.100 -0.015 0.000 1.042 30 T CB 0.700 69.558 68.868 -0.015 0.000 0.973 30 T HN 0.644 nan 8.240 nan 0.000 0.465 31 I N 1.358 121.918 120.570 -0.017 0.000 2.582 31 I HA 0.847 5.017 4.170 -0.000 0.000 0.292 31 I C -0.274 175.833 176.117 -0.017 0.000 1.066 31 I CA -0.419 60.868 61.300 -0.020 0.000 1.053 31 I CB 2.252 40.240 38.000 -0.020 0.000 1.241 31 I HN 0.589 nan 8.210 nan 0.000 0.421 32 S N 3.831 119.520 115.700 -0.018 0.000 2.704 32 S HA 0.682 5.152 4.470 -0.000 0.000 0.296 32 S C -0.905 173.685 174.600 -0.017 0.000 1.138 32 S CA -0.940 57.251 58.200 -0.014 0.000 0.875 32 S CB 1.591 64.786 63.200 -0.009 0.000 1.151 32 S HN 0.793 nan 8.310 nan 0.000 0.500 33 Q N 0.364 120.154 119.800 -0.017 0.000 2.312 33 Q HA 0.715 5.055 4.340 -0.000 0.000 0.263 33 Q C -0.580 175.406 176.000 -0.024 0.000 0.995 33 Q CA -0.958 54.831 55.803 -0.022 0.000 0.853 33 Q CB 2.025 30.749 28.738 -0.023 0.000 1.300 33 Q HN 0.739 nan 8.270 nan 0.000 0.448 34 V N -0.567 119.327 119.914 -0.033 0.000 3.141 34 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 34 V C -1.417 174.628 176.094 -0.081 0.000 1.157 34 V CA -1.192 61.084 62.300 -0.039 0.000 1.041 34 V CB 1.758 33.571 31.823 -0.017 0.000 1.071 34 V HN 0.610 nan 8.190 nan 0.000 0.441 35 L N 1.869 123.024 121.223 -0.114 0.000 2.282 35 L HA 0.934 5.274 4.340 -0.000 0.000 0.288 35 L C 0.511 177.159 176.870 -0.370 0.000 1.033 35 L CA 0.856 55.550 54.840 -0.243 0.000 0.807 35 L CB 0.961 42.875 42.059 -0.242 0.000 1.209 35 L HN 1.186 nan 8.230 nan 0.000 0.423 36 G N 2.531 111.045 108.800 -0.477 0.000 3.175 36 G HA2 0.707 4.667 3.960 -0.000 0.000 0.255 36 G HA3 0.707 4.667 3.960 -0.000 0.000 0.255 36 G C -1.611 172.764 174.900 -0.874 0.000 1.352 36 G CA -0.429 44.371 45.100 -0.500 0.000 1.037 36 G HN 0.309 nan 8.290 nan 0.000 0.556 37 F N -1.470 118.487 119.950 0.012 0.000 2.601 37 F HA 0.697 5.224 4.527 -0.000 0.000 0.309 37 F C 0.611 176.416 175.800 0.008 0.000 1.089 37 F CA -0.452 57.553 58.000 0.008 0.000 0.940 37 F CB 2.380 41.384 39.000 0.006 0.000 1.273 37 F HN 0.792 nan 8.300 nan 0.000 0.450 38 G N 0.364 109.283 108.800 0.199 0.000 3.211 38 G HA2 0.576 4.536 3.960 -0.000 0.000 0.262 38 G HA3 0.576 4.536 3.960 -0.000 0.000 0.262 38 G C -0.969 173.989 174.900 0.096 0.000 1.352 38 G CA -0.972 44.197 45.100 0.115 0.000 1.004 38 G HN 0.639 nan 8.290 nan 0.000 0.559 55 T N 0.190 114.830 114.554 0.144 0.000 2.909 55 T HA 0.597 4.947 4.350 -0.000 0.000 0.299 55 T C -0.769 174.030 174.700 0.167 0.000 1.073 55 T CA -0.603 61.568 62.100 0.119 0.000 0.999 55 T CB 0.990 69.904 68.868 0.077 0.000 1.098 55 T HN 0.271 nan 8.240 nan 0.000 0.477 56 L N 3.821 125.091 121.223 0.079 0.000 2.282 56 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 56 L C -0.877 175.939 176.870 -0.090 0.000 1.033 56 L CA -0.738 54.086 54.840 -0.026 0.000 0.807 56 L CB 1.038 43.086 42.059 -0.019 0.000 1.209 56 L HN 0.381 nan 8.230 nan 0.000 0.423 57 L N 3.186 124.293 121.223 -0.193 0.000 2.362 57 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 57 L C 0.016 176.787 176.870 -0.164 0.000 0.998 57 L CA -0.581 54.176 54.840 -0.138 0.000 0.820 57 L CB 2.100 44.098 42.059 -0.102 0.000 1.270 57 L HN 0.627 nan 8.230 nan 0.000 0.415 58 A N 3.593 126.352 122.820 -0.102 0.000 2.252 58 A HA 0.699 5.018 4.320 -0.000 0.000 0.309 58 A C -0.487 177.056 177.584 -0.069 0.000 1.285 58 A CA -0.540 51.443 52.037 -0.089 0.000 0.900 58 A CB 0.309 19.271 19.000 -0.062 0.000 1.157 58 A HN 0.508 nan 8.150 nan 0.000 0.536 59 K N 1.097 121.455 120.400 -0.070 0.000 2.306 59 K HA 0.695 5.015 4.320 -0.000 0.000 0.236 59 K C -0.890 175.688 176.600 -0.037 0.000 1.013 59 K CA -0.816 55.443 56.287 -0.047 0.000 0.857 59 K CB 1.988 34.464 32.500 -0.039 0.000 1.214 59 K HN 0.342 nan 8.250 nan 0.000 0.449 60 V N 1.331 121.227 119.914 -0.029 0.000 2.459 60 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 60 V C -0.204 175.873 176.094 -0.029 0.000 1.029 60 V CA -0.852 61.432 62.300 -0.027 0.000 0.874 60 V CB 1.761 33.568 31.823 -0.026 0.000 0.985 60 V HN 0.576 nan 8.190 nan 0.000 0.438 61 K N 3.800 124.183 120.400 -0.029 0.000 2.206 61 K HA 0.727 5.047 4.320 -0.000 0.000 0.264 61 K C -1.549 175.019 176.600 -0.053 0.000 0.967 61 K CA -0.447 55.816 56.287 -0.039 0.000 0.844 61 K CB 1.847 34.336 32.500 -0.019 0.000 1.099 61 K HN 0.469 nan 8.250 nan 0.000 0.441 62 V N 4.139 124.002 119.914 -0.084 0.000 2.448 62 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 62 V C -0.819 175.210 176.094 -0.108 0.000 1.025 62 V CA -0.693 61.558 62.300 -0.083 0.000 0.859 62 V CB 1.586 33.359 31.823 -0.084 0.000 0.988 62 V HN 0.849 nan 8.190 nan 0.000 0.431 63 E N 4.733 124.886 120.200 -0.078 0.000 2.210 63 E HA 0.737 5.087 4.350 -0.000 0.000 0.266 63 E C -1.387 175.175 176.600 -0.064 0.000 0.883 63 E CA -0.510 55.842 56.400 -0.079 0.000 0.761 63 E CB 2.621 32.289 29.700 -0.053 0.000 1.156 63 E HN 0.543 nan 8.360 nan 0.000 0.412 64 I N 2.146 122.671 120.570 -0.075 0.000 2.607 64 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 64 I C -1.104 174.971 176.117 -0.070 0.000 1.129 64 I CA -0.912 60.350 61.300 -0.063 0.000 1.042 64 I CB 2.178 40.134 38.000 -0.074 0.000 1.242 64 I HN 0.213 nan 8.210 nan 0.000 0.421 65 V N 5.035 124.912 119.914 -0.061 0.000 2.398 65 V HA 0.880 5.000 4.120 -0.000 0.000 0.286 65 V C 0.041 176.071 176.094 -0.107 0.000 1.026 65 V CA -0.185 62.071 62.300 -0.073 0.000 0.868 65 V CB 1.365 33.152 31.823 -0.060 0.000 0.982 65 V HN 0.860 nan 8.190 nan 0.000 0.443 66 A N 3.415 126.157 122.820 -0.131 0.000 2.532 66 A HA 0.783 5.103 4.320 -0.000 0.000 0.290 66 A C -0.859 176.624 177.584 -0.170 0.000 1.143 66 A CA -0.757 51.174 52.037 -0.176 0.000 0.728 66 A CB 0.934 19.838 19.000 -0.160 0.000 1.317 66 A HN 0.901 nan 8.150 nan 0.000 0.414 67 H N -0.077 118.994 119.070 0.003 0.000 2.815 67 H HA 0.116 4.672 4.556 -0.000 0.000 0.350 67 H C 0.605 175.924 175.328 -0.014 0.000 1.080 67 H CA 0.923 56.975 56.048 0.007 0.000 1.433 67 H CB 0.885 30.666 29.762 0.032 0.000 1.432 67 H HN 0.917 nan 8.280 nan 0.000 0.592 68 D N 2.435 122.914 120.400 0.132 0.000 2.116 68 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 68 D C 2.012 178.340 176.300 0.046 0.000 0.998 68 D CA 1.720 55.756 54.000 0.060 0.000 0.836 68 D CB -0.045 40.785 40.800 0.050 0.000 0.951 68 D HN 0.678 nan 8.370 nan 0.000 0.449 69 A N -0.133 122.724 122.820 0.063 0.000 2.070 69 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 69 A C 2.177 179.778 177.584 0.028 0.000 1.159 69 A CA 1.820 53.879 52.037 0.037 0.000 0.656 69 A CB -0.622 18.394 19.000 0.027 0.000 0.800 69 A HN 0.337 nan 8.150 nan 0.000 0.453 70 A N -0.927 121.913 122.820 0.033 0.000 2.178 70 A HA 0.309 4.629 4.320 -0.000 0.000 0.211 70 A C 1.976 179.486 177.584 -0.124 0.000 1.157 70 A CA 0.848 52.855 52.037 -0.051 0.000 0.780 70 A CB -0.428 18.526 19.000 -0.077 0.000 0.828 70 A HN 0.256 nan 8.150 nan 0.000 0.476 71 V N 0.348 120.218 119.914 -0.074 0.000 2.252 71 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 71 V C 2.647 178.696 176.094 -0.075 0.000 1.056 71 V CA 2.366 64.619 62.300 -0.078 0.000 1.022 71 V CB -0.591 31.207 31.823 -0.041 0.000 0.641 71 V HN 0.517 nan 8.190 nan 0.000 0.445 72 E N -0.441 119.730 120.200 -0.049 0.000 2.077 72 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 72 E C 2.359 178.929 176.600 -0.051 0.000 0.989 72 E CA 0.993 57.370 56.400 -0.039 0.000 0.800 72 E CB -0.259 29.429 29.700 -0.020 0.000 0.746 72 E HN 0.562 nan 8.360 nan 0.000 0.452 73 E N 0.102 120.265 120.200 -0.062 0.000 2.077 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 73 E C 2.041 178.579 176.600 -0.103 0.000 0.989 73 E CA 0.842 57.203 56.400 -0.065 0.000 0.800 73 E CB -0.152 29.516 29.700 -0.054 0.000 0.746 73 E HN 0.133 nan 8.360 nan 0.000 0.452 74 M N 0.630 120.128 119.600 -0.170 0.000 2.080 74 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 74 M C 2.051 178.280 176.300 -0.118 0.000 1.068 74 M CA 1.324 56.506 55.300 -0.197 0.000 1.109 74 M CB -0.319 32.123 32.600 -0.263 0.000 1.342 74 M HN 0.044 nan 8.290 nan 0.000 0.405 75 I N -1.075 119.440 120.570 -0.091 0.000 2.179 75 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 75 I C 2.023 178.113 176.117 -0.046 0.000 1.088 75 I CA 1.698 62.960 61.300 -0.063 0.000 1.357 75 I CB -0.827 37.145 38.000 -0.046 0.000 1.051 75 I HN 0.323 nan 8.210 nan 0.000 0.409 76 T N 0.091 114.621 114.554 -0.040 0.000 2.635 76 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 76 T C 1.880 176.565 174.700 -0.025 0.000 1.040 76 T CA 2.284 64.368 62.100 -0.026 0.000 1.156 76 T CB -0.461 68.395 68.868 -0.021 0.000 0.863 76 T HN 0.384 nan 8.240 nan 0.000 0.430 77 T N 1.879 116.413 114.554 -0.033 0.000 2.777 77 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 77 T C 2.021 176.707 174.700 -0.024 0.000 1.040 77 T CA 0.910 62.998 62.100 -0.021 0.000 1.141 77 T CB -0.411 68.447 68.868 -0.016 0.000 0.868 77 T HN 0.335 nan 8.240 nan 0.000 0.444 78 I N 1.048 121.594 120.570 -0.041 0.000 2.179 78 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 78 I C 2.741 178.841 176.117 -0.029 0.000 1.088 78 I CA 0.943 62.219 61.300 -0.040 0.000 1.357 78 I CB -0.445 37.519 38.000 -0.060 0.000 1.051 78 I HN 0.144 nan 8.210 nan 0.000 0.409 79 S N -0.057 115.627 115.700 -0.026 0.000 2.356 79 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 79 S C 1.996 176.590 174.600 -0.011 0.000 1.032 79 S CA 1.451 59.642 58.200 -0.016 0.000 1.005 79 S CB -0.259 62.933 63.200 -0.013 0.000 0.867 79 S HN 0.372 nan 8.310 nan 0.000 0.449 80 Q N 1.097 120.891 119.800 -0.009 0.000 2.050 80 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 80 Q C 2.190 178.188 176.000 -0.004 0.000 0.980 80 Q CA 1.605 57.405 55.803 -0.005 0.000 0.840 80 Q CB -0.562 28.175 28.738 -0.002 0.000 0.898 80 Q HN 0.524 nan 8.270 nan 0.000 0.424 81 A N -0.953 121.863 122.820 -0.006 0.000 1.940 81 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 81 A C 1.990 179.570 177.584 -0.006 0.000 1.176 81 A CA 1.804 53.838 52.037 -0.005 0.000 0.631 81 A CB -0.282 18.714 19.000 -0.006 0.000 0.814 81 A HN 0.276 nan 8.150 nan 0.000 0.446 82 V N -1.106 118.803 119.914 -0.009 0.000 3.621 82 V HA 0.165 4.285 4.120 -0.000 0.000 0.263 82 V C 1.627 177.718 176.094 -0.005 0.000 1.272 82 V CA 0.955 63.250 62.300 -0.009 0.000 1.080 82 V CB -0.719 31.096 31.823 -0.014 0.000 0.816 82 V HN 0.696 nan 8.190 nan 0.000 0.451 90 G N 0.486 109.301 108.800 0.025 0.000 2.358 90 G HA2 0.689 4.649 3.960 -0.000 0.000 0.301 90 G HA3 0.689 4.649 3.960 -0.000 0.000 0.301 90 G C -1.326 173.603 174.900 0.049 0.000 1.539 90 G CA -0.133 44.984 45.100 0.028 0.000 0.893 90 G HN 1.147 nan 8.290 nan 0.000 0.636 91 K N -0.215 120.226 120.400 0.068 0.000 2.532 91 K HA 0.783 5.103 4.320 -0.000 0.000 0.265 91 K C -1.534 175.103 176.600 0.063 0.000 0.948 91 K CA -1.034 55.323 56.287 0.116 0.000 0.842 91 K CB 2.530 35.161 32.500 0.219 0.000 1.392 91 K HN 0.527 nan 8.250 nan 0.000 0.436 92 I N 2.145 122.755 120.570 0.067 0.000 2.498 92 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 92 I C -1.226 174.934 176.117 0.072 0.000 1.032 92 I CA -1.072 60.175 61.300 -0.089 0.000 1.073 92 I CB 1.322 39.280 38.000 -0.070 0.000 1.251 92 I HN 0.536 nan 8.210 nan 0.000 0.426 93 F N 4.676 124.618 119.950 -0.013 0.000 2.551 93 F HA 0.798 5.325 4.527 -0.000 0.000 0.316 93 F C -0.547 175.244 175.800 -0.016 0.000 1.089 93 F CA -1.446 56.547 58.000 -0.012 0.000 0.915 93 F CB 0.939 39.934 39.000 -0.007 0.000 1.186 93 F HN -0.051 nan 8.300 nan 0.000 0.456 94 V N 1.913 121.924 119.914 0.161 0.000 2.513 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.299 94 V C -0.412 175.737 176.094 0.092 0.000 1.035 94 V CA -0.515 61.829 62.300 0.073 0.000 0.889 94 V CB 1.656 33.498 31.823 0.032 0.000 0.988 94 V HN 1.057 nan 8.190 nan 0.000 0.440 95 S N 4.834 120.574 115.700 0.066 0.000 2.588 95 S HA 0.775 5.245 4.470 -0.000 0.000 0.275 95 S C -3.240 171.381 174.600 0.033 0.000 1.130 95 S CA -1.525 56.711 58.200 0.061 0.000 0.855 95 S CB 2.753 66.007 63.200 0.089 0.000 1.116 95 S HN 0.510 nan 8.310 nan 0.000 0.472 96 P HA 0.487 nan 4.420 nan 0.000 0.281 96 P C -1.112 176.198 177.300 0.016 0.000 1.249 96 P CA -0.572 62.539 63.100 0.019 0.000 0.810 96 P CB 1.170 32.880 31.700 0.018 0.000 1.008 97 V N 2.957 122.878 119.914 0.012 0.000 2.448 97 V HA 0.124 4.244 4.120 -0.000 0.000 0.295 97 V C 0.929 177.030 176.094 0.012 0.000 1.025 97 V CA -0.181 62.125 62.300 0.009 0.000 0.859 97 V CB 1.551 33.374 31.823 0.001 0.000 0.988 97 V HN 0.476 nan 8.190 nan 0.000 0.431 98 D N 2.850 123.257 120.400 0.011 0.000 2.103 98 D HA -0.014 4.626 4.640 -0.000 0.000 0.199 98 D C 0.689 176.997 176.300 0.013 0.000 0.978 98 D CA 1.236 55.243 54.000 0.012 0.000 0.829 98 D CB 0.485 41.291 40.800 0.011 0.000 0.981 98 D HN 0.884 nan 8.370 nan 0.000 0.464 99 E N -0.869 119.338 120.200 0.011 0.000 2.401 99 E HA 0.488 4.837 4.350 -0.000 0.000 0.280 99 E C -1.274 175.331 176.600 0.008 0.000 1.039 99 E CA -0.790 55.617 56.400 0.012 0.000 0.814 99 E CB 1.800 31.508 29.700 0.013 0.000 1.275 99 E HN -0.017 nan 8.360 nan 0.000 0.448 100 I N 1.681 122.257 120.570 0.009 0.000 2.569 100 I HA 0.520 4.690 4.170 -0.000 0.000 0.296 100 I C -1.604 174.518 176.117 0.009 0.000 1.028 100 I CA -1.167 60.136 61.300 0.003 0.000 1.082 100 I CB 1.837 39.833 38.000 -0.008 0.000 1.264 100 I HN 0.478 nan 8.210 nan 0.000 0.429 101 V N 7.462 127.379 119.914 0.006 0.000 2.380 101 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 101 V C -0.217 175.880 176.094 0.006 0.000 1.015 101 V CA -0.614 61.691 62.300 0.008 0.000 0.834 101 V CB 1.419 33.246 31.823 0.007 0.000 1.009 101 V HN 0.680 nan 8.190 nan 0.000 0.428 102 R N 4.284 124.789 120.500 0.008 0.000 2.316 102 R HA 0.514 4.854 4.340 -0.000 0.000 0.314 102 R C -0.038 176.266 176.300 0.007 0.000 1.069 102 R CA 0.067 56.171 56.100 0.007 0.000 0.959 102 R CB 0.632 30.938 30.300 0.011 0.000 0.987 102 R HN 0.599 nan 8.270 nan 0.000 0.446 103 I N 0.000 120.573 120.570 0.005 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.303 61.300 0.004 0.000 1.566 103 I CB 0.000 38.002 38.000 0.003 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494