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 2vhp_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR G 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.287 177.300 -0.021 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 R N -0.042 120.443 120.500 -0.025 0.000 1.693 2 R HA 0.137 4.477 4.340 -0.000 0.000 0.393 2 R C -0.679 175.598 176.300 -0.039 0.000 1.028 2 R CA 0.280 56.359 56.100 -0.035 0.000 0.508 2 R CB -1.452 28.816 30.300 -0.053 0.000 2.048 2 R HN 0.613 nan 8.270 nan 0.000 0.476 3 S N 1.194 116.880 115.700 -0.023 0.000 2.568 3 S HA 0.822 5.292 4.470 -0.000 0.000 0.302 3 S C 0.001 174.595 174.600 -0.011 0.000 1.082 3 S CA -0.968 57.221 58.200 -0.019 0.000 1.009 3 S CB 2.370 65.561 63.200 -0.014 0.000 1.069 3 S HN 0.264 nan 8.310 nan 0.000 0.500 4 L N 0.952 122.171 121.223 -0.006 0.000 3.573 4 L HA 0.405 4.745 4.340 -0.000 0.000 0.335 4 L C 0.205 177.077 176.870 0.003 0.000 1.321 4 L CA 0.119 54.960 54.840 0.003 0.000 1.009 4 L CB -1.323 40.746 42.059 0.017 0.000 1.417 4 L HN 1.012 nan 8.230 nan 0.000 0.619 5 K N 0.015 120.414 120.400 -0.003 0.000 2.443 5 K HA -0.227 4.093 4.320 -0.000 0.000 0.175 5 K C -0.154 176.445 176.600 -0.001 0.000 1.379 5 K CA 1.537 57.822 56.287 -0.003 0.000 0.413 5 K CB -0.867 31.630 32.500 -0.005 0.000 0.695 5 K HN 0.107 nan 8.250 nan 0.000 0.754 6 K N 0.765 121.165 120.400 0.001 0.000 2.545 6 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 6 K C -0.462 176.147 176.600 0.014 0.000 0.948 6 K CA -0.004 56.285 56.287 0.003 0.000 0.827 6 K CB 1.953 34.452 32.500 -0.002 0.000 1.128 6 K HN 0.881 nan 8.250 nan 0.000 0.429 7 G N 3.378 112.192 108.800 0.023 0.000 2.462 7 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.124 7 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.124 7 G C -2.076 172.897 174.900 0.121 0.000 1.062 7 G CA -1.098 44.035 45.100 0.056 0.000 0.764 7 G HN 0.467 nan 8.290 nan 0.000 0.485 8 P HA 0.408 nan 4.420 nan 0.000 0.270 8 P C -0.515 177.028 177.300 0.406 0.000 1.216 8 P CA 0.078 63.297 63.100 0.198 0.000 0.788 8 P CB 0.388 32.160 31.700 0.120 0.000 0.883 9 F N 1.647 121.708 119.950 0.185 0.000 2.518 9 F HA 0.509 5.036 4.527 -0.000 0.000 0.323 9 F C -0.377 175.468 175.800 0.074 0.000 1.129 9 F CA -1.034 57.046 58.000 0.134 0.000 0.920 9 F CB 0.943 39.975 39.000 0.053 0.000 1.160 9 F HN 0.099 nan 8.300 nan 0.000 0.440 10 I N 3.199 123.402 120.570 -0.611 0.000 2.404 10 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 10 I C -0.365 174.975 176.117 -1.295 0.000 0.992 10 I CA -1.014 59.803 61.300 -0.804 0.000 1.149 10 I CB 1.299 38.897 38.000 -0.669 0.000 1.315 10 I HN 0.440 nan 8.210 nan 0.000 0.446 11 D N 3.898 123.651 120.400 -1.078 0.000 2.319 11 D HA -0.074 4.566 4.640 -0.000 0.000 0.235 11 D C 1.059 176.963 176.300 -0.661 0.000 1.304 11 D CA -0.126 53.298 54.000 -0.960 0.000 0.894 11 D CB 1.458 41.812 40.800 -0.745 0.000 1.183 11 D HN 0.559 nan 8.370 nan 0.000 0.472 12 L N 1.162 122.075 121.223 -0.517 0.000 2.313 12 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 12 L C 2.037 178.809 176.870 -0.164 0.000 1.119 12 L CA 1.380 56.070 54.840 -0.251 0.000 0.809 12 L CB -0.648 41.359 42.059 -0.087 0.000 0.933 12 L HN 0.364 nan 8.230 nan 0.000 0.449 13 H N 1.161 120.208 119.070 -0.038 0.000 2.253 13 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 13 H C 2.183 177.492 175.328 -0.032 0.000 1.067 13 H CA 2.043 58.088 56.048 -0.005 0.000 1.245 13 H CB -1.106 28.682 29.762 0.043 0.000 1.364 13 H HN 0.455 nan 8.280 nan 0.000 0.494 14 L N -0.805 120.440 121.223 0.037 0.000 2.395 14 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 14 L C 2.244 179.054 176.870 -0.099 0.000 1.130 14 L CA 1.054 55.878 54.840 -0.027 0.000 0.826 14 L CB -0.710 41.324 42.059 -0.042 0.000 0.941 14 L HN 0.065 nan 8.230 nan 0.000 0.451 15 L N -0.035 121.088 121.223 -0.166 0.000 2.109 15 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 15 L C 2.777 179.582 176.870 -0.108 0.000 1.086 15 L CA 1.441 56.161 54.840 -0.200 0.000 0.760 15 L CB -0.221 41.670 42.059 -0.281 0.000 0.910 15 L HN 0.523 nan 8.230 nan 0.000 0.437 16 K N 0.064 120.424 120.400 -0.066 0.000 2.026 16 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 16 K C 1.985 178.574 176.600 -0.019 0.000 1.048 16 K CA 1.230 57.500 56.287 -0.027 0.000 0.929 16 K CB 0.086 32.586 32.500 -0.001 0.000 0.713 16 K HN 0.084 nan 8.250 nan 0.000 0.439 17 K N 0.575 120.966 120.400 -0.015 0.000 2.211 17 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 17 K C 1.983 178.572 176.600 -0.018 0.000 1.050 17 K CA 0.772 57.053 56.287 -0.010 0.000 0.945 17 K CB -0.087 32.410 32.500 -0.005 0.000 0.732 17 K HN 0.148 nan 8.250 nan 0.000 0.451 18 V N 0.680 120.575 119.914 -0.033 0.000 3.471 18 V HA -0.006 4.114 4.120 -0.000 0.000 0.258 18 V C 0.998 177.079 176.094 -0.022 0.000 1.192 18 V CA 0.873 63.156 62.300 -0.029 0.000 1.116 18 V CB 0.224 32.020 31.823 -0.046 0.000 0.792 18 V HN 0.077 nan 8.190 nan 0.000 0.459 19 E N -0.296 119.886 120.200 -0.030 0.000 2.476 19 E HA 0.112 4.462 4.350 -0.000 0.000 0.196 19 E C 1.758 178.356 176.600 -0.004 0.000 1.029 19 E CA 0.089 56.480 56.400 -0.013 0.000 0.896 19 E CB 0.253 29.940 29.700 -0.022 0.000 1.012 19 E HN 0.339 nan 8.360 nan 0.000 0.475 20 K N -0.420 119.977 120.400 -0.005 0.000 2.365 20 K HA 0.255 4.575 4.320 -0.000 0.000 0.195 20 K C 0.512 177.114 176.600 0.002 0.000 1.079 20 K CA 0.598 56.886 56.287 0.001 0.000 0.979 20 K CB 0.508 33.009 32.500 0.000 0.000 0.929 20 K HN 0.033 nan 8.250 nan 0.000 0.523 21 A N 2.011 124.831 122.820 0.000 0.000 3.019 21 A HA 0.287 4.607 4.320 -0.000 0.000 0.262 21 A C 0.911 178.501 177.584 0.009 0.000 1.509 21 A CA -0.179 51.860 52.037 0.004 0.000 1.159 21 A CB -0.301 18.699 19.000 0.000 0.000 1.042 21 A HN 0.053 nan 8.150 nan 0.000 0.641 22 V N -1.178 118.743 119.914 0.011 0.000 2.948 22 V HA 0.118 4.238 4.120 -0.000 0.000 0.234 22 V C 1.740 177.843 176.094 0.015 0.000 1.205 22 V CA 0.800 63.110 62.300 0.017 0.000 1.234 22 V CB -0.274 31.561 31.823 0.020 0.000 1.020 22 V HN 0.629 nan 8.190 nan 0.000 0.491 23 E N 0.884 121.091 120.200 0.013 0.000 2.465 23 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 23 E C 1.713 178.319 176.600 0.009 0.000 1.028 23 E CA 0.595 57.001 56.400 0.011 0.000 0.899 23 E CB 0.295 30.001 29.700 0.011 0.000 1.032 23 E HN 0.642 nan 8.360 nan 0.000 0.468 24 S N -1.179 114.526 115.700 0.009 0.000 2.562 24 S HA 0.130 4.600 4.470 -0.000 0.000 0.221 24 S C 1.424 176.029 174.600 0.010 0.000 0.975 24 S CA 0.557 58.762 58.200 0.008 0.000 0.918 24 S CB 0.163 63.367 63.200 0.006 0.000 0.772 24 S HN 0.404 nan 8.310 nan 0.000 0.531 25 G N 1.358 110.165 108.800 0.011 0.000 3.377 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.304 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.304 25 G C -0.606 174.303 174.900 0.016 0.000 1.366 25 G CA 0.429 45.537 45.100 0.012 0.000 1.020 25 G HN 0.611 nan 8.290 nan 0.000 0.621 26 D N 0.441 120.851 120.400 0.016 0.000 2.855 26 D HA 0.596 5.236 4.640 -0.000 0.000 0.241 26 D C 0.799 177.112 176.300 0.022 0.000 1.277 26 D CA 0.094 54.108 54.000 0.023 0.000 0.918 26 D CB 1.561 42.375 40.800 0.024 0.000 1.462 26 D HN 0.753 nan 8.370 nan 0.000 0.559 27 K N 1.764 122.179 120.400 0.024 0.000 2.722 27 K HA 0.317 4.637 4.320 -0.000 0.000 0.239 27 K C 0.335 176.950 176.600 0.025 0.000 1.658 27 K CA -0.426 55.873 56.287 0.020 0.000 0.908 27 K CB 0.412 32.919 32.500 0.011 0.000 2.016 27 K HN 0.174 nan 8.250 nan 0.000 0.370 28 K N 1.610 122.018 120.400 0.013 0.000 2.349 28 K HA 0.484 4.804 4.320 -0.000 0.000 0.243 28 K C -2.933 173.658 176.600 -0.014 0.000 1.058 28 K CA -1.939 54.349 56.287 0.002 0.000 0.871 28 K CB 1.491 33.985 32.500 -0.010 0.000 1.337 28 K HN -0.001 nan 8.250 nan 0.000 0.469 29 P HA 0.230 nan 4.420 nan 0.000 0.276 29 P C -0.394 176.862 177.300 -0.072 0.000 1.230 29 P CA -0.245 62.809 63.100 -0.077 0.000 0.776 29 P CB 0.768 32.403 31.700 -0.109 0.000 0.888 30 L N 3.161 124.342 121.223 -0.070 0.000 2.376 30 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 30 L C 0.844 177.654 176.870 -0.101 0.000 1.035 30 L CA -0.982 53.817 54.840 -0.069 0.000 0.800 30 L CB 1.167 43.200 42.059 -0.043 0.000 1.290 30 L HN 0.365 nan 8.230 nan 0.000 0.462 31 R N -0.207 120.224 120.500 -0.115 0.000 2.523 31 R HA 0.546 4.886 4.340 -0.000 0.000 0.278 31 R C -1.805 174.376 176.300 -0.199 0.000 1.150 31 R CA -0.203 55.774 56.100 -0.206 0.000 0.987 31 R CB 2.105 32.207 30.300 -0.330 0.000 1.232 31 R HN 0.740 nan 8.270 nan 0.000 0.424 32 T N 1.767 116.209 114.554 -0.186 0.000 2.802 32 T HA 0.272 4.622 4.350 -0.000 0.000 0.311 32 T C -0.277 174.380 174.700 -0.071 0.000 1.405 32 T CA -0.682 61.373 62.100 -0.076 0.000 1.016 32 T CB 0.863 69.819 68.868 0.147 0.000 1.352 32 T HN 0.545 nan 8.240 nan 0.000 0.498 33 W N 1.163 122.506 121.300 0.073 0.000 3.438 33 W HA 0.176 4.836 4.660 -0.000 0.000 0.322 33 W C 0.288 176.806 176.519 -0.002 0.000 1.261 33 W CA -0.536 56.785 57.345 -0.039 0.000 1.788 33 W CB -0.014 29.334 29.460 -0.187 0.000 1.065 33 W HN 0.398 nan 8.180 nan 0.000 0.715 34 S N 1.362 117.201 115.700 0.232 0.000 2.498 34 S HA 0.098 4.568 4.470 -0.000 0.000 0.314 34 S C 1.186 175.827 174.600 0.069 0.000 1.141 34 S CA -0.066 58.233 58.200 0.166 0.000 1.087 34 S CB 0.124 63.419 63.200 0.158 0.000 1.178 34 S HN 0.351 nan 8.310 nan 0.000 0.533 35 R N 2.026 122.563 120.500 0.061 0.000 2.335 35 R HA 0.168 4.508 4.340 -0.000 0.000 0.210 35 R C 1.270 177.572 176.300 0.003 0.000 0.892 35 R CA -0.203 55.902 56.100 0.009 0.000 1.048 35 R CB -0.088 30.211 30.300 -0.002 0.000 1.067 35 R HN 0.333 nan 8.270 nan 0.000 0.524 36 R N 1.606 122.129 120.500 0.038 0.000 2.341 36 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 36 R C 0.054 176.382 176.300 0.045 0.000 1.082 36 R CA 0.798 56.931 56.100 0.055 0.000 1.017 36 R CB -0.215 30.150 30.300 0.109 0.000 0.860 36 R HN 0.150 nan 8.270 nan 0.000 0.473 37 S N -0.301 115.398 115.700 -0.002 0.000 2.565 37 S HA 0.445 4.915 4.470 -0.000 0.000 0.290 37 S C -0.154 174.455 174.600 0.015 0.000 1.150 37 S CA -0.927 57.245 58.200 -0.047 0.000 1.058 37 S CB 2.261 65.364 63.200 -0.161 0.000 1.032 37 S HN -0.071 nan 8.310 nan 0.000 0.510 38 T N 2.481 117.076 114.554 0.069 0.000 2.895 38 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 38 T C 0.067 174.928 174.700 0.269 0.000 1.014 38 T CA -0.694 61.519 62.100 0.187 0.000 1.037 38 T CB 0.488 69.507 68.868 0.251 0.000 1.006 38 T HN 0.481 nan 8.240 nan 0.000 0.468 39 I N 3.297 124.031 120.570 0.275 0.000 2.517 39 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 39 I C 0.280 176.619 176.117 0.369 0.000 1.106 39 I CA -0.047 61.418 61.300 0.275 0.000 1.402 39 I CB -0.900 37.229 38.000 0.214 0.000 1.399 39 I HN 0.592 nan 8.210 nan 0.000 0.535 40 F N 6.786 126.756 119.950 0.034 0.000 2.294 40 F HA 0.277 4.804 4.527 -0.000 0.000 0.319 40 F C -0.742 175.073 175.800 0.026 0.000 1.107 40 F CA -1.505 56.511 58.000 0.026 0.000 1.094 40 F CB 0.188 39.195 39.000 0.012 0.000 1.508 40 F HN 0.299 nan 8.300 nan 0.000 0.506 41 P HA -0.232 nan 4.420 nan 0.000 0.214 41 P C -0.325 177.034 177.300 0.098 0.000 1.169 41 P CA 1.577 64.726 63.100 0.083 0.000 0.908 41 P CB -0.090 31.648 31.700 0.064 0.000 0.791 42 N N -1.087 117.686 118.700 0.122 0.000 2.807 42 N HA 0.237 4.977 4.740 -0.000 0.000 0.259 42 N C 0.303 175.863 175.510 0.083 0.000 1.149 42 N CA 0.170 53.271 53.050 0.086 0.000 1.042 42 N CB -0.639 37.891 38.487 0.071 0.000 1.367 42 N HN -0.051 nan 8.380 nan 0.000 0.516 43 M N 1.649 121.296 119.600 0.078 0.000 2.477 43 M HA 0.190 4.670 4.480 -0.000 0.000 0.457 43 M C -0.726 175.609 176.300 0.058 0.000 1.097 43 M CA -0.246 55.094 55.300 0.067 0.000 1.005 43 M CB 0.584 33.234 32.600 0.084 0.000 2.114 43 M HN 0.221 nan 8.290 nan 0.000 0.710 44 I N 1.530 122.131 120.570 0.051 0.000 2.471 44 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 44 I C 1.282 177.419 176.117 0.034 0.000 1.079 44 I CA 0.633 61.955 61.300 0.037 0.000 1.398 44 I CB 0.595 38.611 38.000 0.027 0.000 1.403 44 I HN 0.563 nan 8.210 nan 0.000 0.530 45 G N 5.134 113.957 108.800 0.039 0.000 2.182 45 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 45 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 45 G C -0.019 174.935 174.900 0.089 0.000 1.042 45 G CA -0.363 44.761 45.100 0.041 0.000 0.775 45 G HN 0.406 nan 8.290 nan 0.000 0.501 46 L N -0.553 120.743 121.223 0.122 0.000 2.798 46 L HA 0.878 5.218 4.340 -0.000 0.000 0.230 46 L C 0.998 177.975 176.870 0.178 0.000 1.868 46 L CA 0.588 55.504 54.840 0.126 0.000 2.126 46 L CB 0.791 42.889 42.059 0.064 0.000 2.569 46 L HN 0.530 nan 8.230 nan 0.000 0.592 47 T N -0.348 114.233 114.554 0.045 0.000 3.172 47 T HA 0.661 5.011 4.350 -0.000 0.000 0.320 47 T C -0.685 173.959 174.700 -0.094 0.000 1.085 47 T CA -0.396 61.645 62.100 -0.098 0.000 1.052 47 T CB 1.661 70.455 68.868 -0.123 0.000 1.107 47 T HN 0.268 nan 8.240 nan 0.000 0.458 48 I N 1.681 122.179 120.570 -0.121 0.000 2.647 48 I HA 0.682 4.852 4.170 -0.000 0.000 0.295 48 I C -0.258 175.812 176.117 -0.079 0.000 1.078 48 I CA -1.480 59.779 61.300 -0.068 0.000 1.048 48 I CB 2.240 40.238 38.000 -0.003 0.000 1.239 48 I HN 0.910 nan 8.210 nan 0.000 0.421 49 A N 6.354 129.135 122.820 -0.065 0.000 2.322 49 A HA 0.660 4.980 4.320 -0.000 0.000 0.327 49 A C -0.619 176.999 177.584 0.057 0.000 1.394 49 A CA -0.432 51.583 52.037 -0.037 0.000 0.921 49 A CB 0.289 19.213 19.000 -0.128 0.000 1.153 49 A HN 0.404 nan 8.150 nan 0.000 0.523 50 V N 3.960 123.899 119.914 0.042 0.000 2.394 50 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 50 V C 0.504 176.518 176.094 -0.132 0.000 1.031 50 V CA -0.720 61.571 62.300 -0.016 0.000 0.881 50 V CB 1.103 32.940 31.823 0.024 0.000 0.982 50 V HN 0.908 nan 8.190 nan 0.000 0.451 51 H N 4.122 122.889 119.070 -0.504 0.000 2.562 51 H HA 0.330 4.886 4.556 -0.000 0.000 0.352 51 H C -0.067 175.118 175.328 -0.238 0.000 1.125 51 H CA 0.352 55.986 56.048 -0.689 0.000 1.379 51 H CB 1.555 30.662 29.762 -1.091 0.000 1.464 51 H HN 0.846 nan 8.280 nan 0.000 0.563 52 N N 1.472 119.635 118.700 -0.895 0.000 2.604 52 N HA 0.171 4.911 4.740 -0.000 0.000 0.234 52 N C 1.158 176.343 175.510 -0.542 0.000 1.064 52 N CA 0.053 52.800 53.050 -0.503 0.000 1.202 52 N CB 0.302 38.607 38.487 -0.304 0.000 1.575 52 N HN 0.562 nan 8.380 nan 0.000 0.619 53 G N -0.766 107.742 108.800 -0.487 0.000 2.799 53 G HA2 0.168 4.128 3.960 -0.000 0.000 0.201 53 G HA3 0.168 4.128 3.960 -0.000 0.000 0.201 53 G C 0.889 175.815 174.900 0.043 0.000 1.142 53 G CA -0.103 44.960 45.100 -0.063 0.000 0.910 53 G HN 0.233 nan 8.290 nan 0.000 0.710 54 R N -1.106 119.319 120.500 -0.124 0.000 2.712 54 R HA 0.476 4.816 4.340 -0.000 0.000 0.132 54 R C -0.096 176.291 176.300 0.144 0.000 1.923 54 R CA -0.411 55.742 56.100 0.088 0.000 1.539 54 R CB -0.130 30.200 30.300 0.050 0.000 1.362 54 R HN -0.013 nan 8.270 nan 0.000 0.472 55 Q N 1.761 121.594 119.800 0.055 0.000 2.214 55 Q HA 0.299 4.639 4.340 -0.000 0.000 0.251 55 Q C -0.787 175.273 176.000 0.099 0.000 0.936 55 Q CA -0.292 55.610 55.803 0.164 0.000 0.894 55 Q CB 1.467 30.255 28.738 0.085 0.000 1.252 55 Q HN 0.425 nan 8.270 nan 0.000 0.448 56 H N 0.181 119.214 119.070 -0.063 0.000 2.610 56 H HA 0.286 4.842 4.556 -0.000 0.000 0.336 56 H C 0.149 175.422 175.328 -0.091 0.000 1.087 56 H CA -0.682 55.304 56.048 -0.102 0.000 1.405 56 H CB 1.063 30.724 29.762 -0.168 0.000 1.460 56 H HN 0.283 nan 8.280 nan 0.000 0.538 57 V N 1.704 121.632 119.914 0.025 0.000 2.383 57 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 57 V C -2.335 173.743 176.094 -0.027 0.000 1.036 57 V CA -2.499 59.798 62.300 -0.006 0.000 0.889 57 V CB 0.961 32.779 31.823 -0.008 0.000 0.985 57 V HN 0.603 nan 8.190 nan 0.000 0.459 58 P HA 0.227 nan 4.420 nan 0.000 0.265 58 P C -0.501 176.676 177.300 -0.206 0.000 1.193 58 P CA 0.319 63.325 63.100 -0.158 0.000 0.765 58 P CB 1.198 32.788 31.700 -0.185 0.000 0.823 59 V N 0.474 120.224 119.914 -0.274 0.000 2.752 59 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 59 V C -0.799 175.107 176.094 -0.313 0.000 1.133 59 V CA -1.024 61.127 62.300 -0.249 0.000 0.919 59 V CB 1.165 32.946 31.823 -0.071 0.000 1.026 59 V HN 0.179 nan 8.190 nan 0.000 0.429 60 F N 3.158 123.077 119.950 -0.053 0.000 2.434 60 F HA 0.460 4.987 4.527 -0.000 0.000 0.358 60 F C 0.813 176.555 175.800 -0.096 0.000 1.136 60 F CA -0.590 57.375 58.000 -0.058 0.000 1.157 60 F CB 1.129 40.098 39.000 -0.052 0.000 1.167 60 F HN 0.380 nan 8.300 nan 0.000 0.539 61 V N 4.070 124.012 119.914 0.046 0.000 2.420 61 V HA -0.104 4.016 4.120 -0.000 0.000 0.274 61 V C 1.229 177.309 176.094 -0.023 0.000 1.003 61 V CA 0.578 62.852 62.300 -0.043 0.000 1.092 61 V CB 0.427 32.251 31.823 0.002 0.000 1.002 61 V HN 1.030 nan 8.190 nan 0.000 0.473 62 T N 3.451 117.954 114.554 -0.085 0.000 2.453 62 T HA -0.160 4.190 4.350 -0.000 0.000 0.243 62 T C 1.225 175.905 174.700 -0.033 0.000 1.254 62 T CA 2.356 64.422 62.100 -0.057 0.000 1.327 62 T CB 0.082 68.895 68.868 -0.090 0.000 0.885 62 T HN 0.958 nan 8.240 nan 0.000 0.391 63 D N -1.701 118.676 120.400 -0.038 0.000 1.367 63 D HA -0.008 4.632 4.640 -0.000 0.000 0.758 63 D C 1.172 177.470 176.300 -0.003 0.000 0.713 63 D CA 0.224 54.219 54.000 -0.009 0.000 1.249 63 D CB -1.018 39.777 40.800 -0.009 0.000 1.531 63 D HN 0.512 nan 8.370 nan 0.000 0.449 64 E N 0.523 120.710 120.200 -0.022 0.000 2.533 64 E HA 0.081 4.431 4.350 -0.000 0.000 0.201 64 E C 0.995 177.587 176.600 -0.013 0.000 1.097 64 E CA 0.860 57.249 56.400 -0.017 0.000 0.887 64 E CB -0.230 29.450 29.700 -0.034 0.000 0.855 64 E HN 0.570 nan 8.360 nan 0.000 0.540 65 M N -2.661 116.943 119.600 0.008 0.000 3.002 65 M HA 0.235 4.715 4.480 -0.000 0.000 0.398 65 M C 0.660 177.072 176.300 0.188 0.000 1.366 65 M CA -0.312 55.026 55.300 0.064 0.000 0.824 65 M CB 0.434 33.042 32.600 0.013 0.000 1.414 65 M HN -0.081 nan 8.290 nan 0.000 0.501 66 V N -0.768 119.238 119.914 0.153 0.000 2.220 66 V HA -0.033 4.087 4.120 -0.000 0.000 0.242 66 V C 2.297 178.511 176.094 0.201 0.000 1.041 66 V CA 2.382 64.777 62.300 0.159 0.000 0.990 66 V CB -2.063 29.815 31.823 0.093 0.000 0.634 66 V HN 0.566 nan 8.190 nan 0.000 0.452 67 G N 0.434 109.333 108.800 0.164 0.000 2.599 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 67 G C 0.595 175.574 174.900 0.131 0.000 1.193 67 G CA 1.480 46.649 45.100 0.115 0.000 0.778 67 G HN 0.803 nan 8.290 nan 0.000 0.589 68 H N 1.218 120.352 119.070 0.108 0.000 3.195 68 H HA 0.076 4.632 4.556 -0.000 0.000 0.302 68 H C 1.551 176.937 175.328 0.097 0.000 0.950 68 H CA 0.275 56.386 56.048 0.106 0.000 1.398 68 H CB 0.673 30.529 29.762 0.157 0.000 1.377 68 H HN 0.078 nan 8.280 nan 0.000 0.572 69 K N 2.236 122.683 120.400 0.078 0.000 2.008 69 K HA -0.121 4.199 4.320 -0.000 0.000 0.226 69 K C 1.238 177.809 176.600 -0.049 0.000 0.994 69 K CA 1.388 57.685 56.287 0.017 0.000 1.069 69 K CB -0.186 32.298 32.500 -0.026 0.000 0.760 69 K HN 0.559 nan 8.250 nan 0.000 0.465 70 L N -3.541 117.522 121.223 -0.265 0.000 1.967 70 L HA 0.162 4.502 4.340 -0.000 0.000 0.222 70 L C 1.270 177.814 176.870 -0.544 0.000 1.189 70 L CA 1.163 55.756 54.840 -0.411 0.000 1.303 70 L CB -0.549 41.464 42.059 -0.078 0.000 2.607 70 L HN 0.402 nan 8.230 nan 0.000 0.524 71 G N -0.089 108.536 108.800 -0.293 0.000 2.990 71 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.206 71 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.206 71 G C 0.856 175.600 174.900 -0.260 0.000 1.169 71 G CA 0.719 45.693 45.100 -0.209 0.000 0.819 71 G HN 0.499 nan 8.290 nan 0.000 0.517 72 E N -0.144 119.763 120.200 -0.489 0.000 2.060 72 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 72 E C 0.380 176.817 176.600 -0.272 0.000 0.974 72 E CA 0.448 56.623 56.400 -0.374 0.000 0.808 72 E CB -0.039 29.441 29.700 -0.367 0.000 0.768 72 E HN 0.603 nan 8.360 nan 0.000 0.453 73 F N -0.288 119.676 119.950 0.023 0.000 2.611 73 F HA 0.657 5.184 4.527 -0.000 0.000 0.321 73 F C -0.152 175.646 175.800 -0.005 0.000 1.208 73 F CA -1.008 56.997 58.000 0.009 0.000 1.249 73 F CB 0.476 39.481 39.000 0.008 0.000 1.514 73 F HN -0.186 nan 8.300 nan 0.000 0.561 74 A N 1.535 124.372 122.820 0.028 0.000 3.200 74 A HA 0.438 4.758 4.320 -0.000 0.000 0.274 74 A C -2.743 174.825 177.584 -0.027 0.000 1.220 74 A CA -1.131 50.907 52.037 0.002 0.000 0.904 74 A CB 0.119 19.099 19.000 -0.034 0.000 1.415 74 A HN 0.165 nan 8.150 nan 0.000 0.630 75 P HA 0.060 nan 4.420 nan 0.000 0.268 75 P C 0.405 177.684 177.300 -0.035 0.000 1.189 75 P CA 0.857 63.951 63.100 -0.009 0.000 0.771 75 P CB 0.803 32.506 31.700 0.005 0.000 0.822 76 T N -0.446 114.093 114.554 -0.025 0.000 3.254 76 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 76 T C 0.635 175.328 174.700 -0.011 0.000 0.946 76 T CA -0.231 61.848 62.100 -0.035 0.000 0.991 76 T CB 0.034 68.885 68.868 -0.028 0.000 1.205 76 T HN 0.487 nan 8.240 nan 0.000 0.494 77 R N 2.508 123.011 120.500 0.005 0.000 2.490 77 R HA 0.611 4.951 4.340 -0.000 0.000 0.280 77 R C -1.056 175.268 176.300 0.040 0.000 1.077 77 R CA -0.155 55.958 56.100 0.022 0.000 1.065 77 R CB -0.115 30.198 30.300 0.021 0.000 1.003 77 R HN 0.004 nan 8.270 nan 0.000 0.470 78 T N 2.149 116.738 114.554 0.059 0.000 2.840 78 T HA 0.234 4.584 4.350 -0.000 0.000 0.287 78 T C -1.522 173.266 174.700 0.146 0.000 0.991 78 T CA -0.588 61.557 62.100 0.074 0.000 0.964 78 T CB 0.678 69.568 68.868 0.037 0.000 0.954 78 T HN 0.610 nan 8.240 nan 0.000 0.438 79 Y N 3.249 123.549 120.300 -0.000 0.000 2.488 79 Y HA 0.430 4.980 4.550 -0.000 0.000 0.330 79 Y C 0.218 176.119 175.900 0.002 0.000 1.013 79 Y CA -1.099 57.002 58.100 0.001 0.000 1.304 79 Y CB 0.448 38.909 38.460 0.002 0.000 1.098 79 Y HN 0.765 nan 8.280 nan 0.000 0.498 80 R N 2.934 123.230 120.500 -0.340 0.000 3.152 80 R HA -0.139 4.201 4.340 -0.000 0.000 0.252 80 R C -0.042 176.168 176.300 -0.150 0.000 0.930 80 R CA 1.132 57.036 56.100 -0.326 0.000 0.642 80 R CB -1.473 28.490 30.300 -0.562 0.000 1.205 80 R HN 1.000 nan 8.270 nan 0.000 0.452 81 G N 0.000 108.752 108.800 -0.080 0.000 0.000 81 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 81 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 81 G CA 0.000 nan 45.100 nan 0.000 0.000 81 G HN 0.000 nan 8.290 nan 0.000 0.000