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 3i1q_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.278 176.300 -0.036 0.000 0.893 2 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 2 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 3 S N -0.128 115.553 115.700 -0.031 0.000 2.506 3 S HA 0.190 4.660 4.470 0.000 0.000 0.255 3 S C 0.377 174.963 174.600 -0.023 0.000 0.976 3 S CA -0.279 57.904 58.200 -0.027 0.000 1.493 3 S CB 0.430 63.612 63.200 -0.030 0.000 1.241 3 S HN 0.049 nan 8.310 nan 0.000 0.655 4 L N 1.680 122.894 121.223 -0.015 0.000 2.590 4 L HA 0.422 4.762 4.340 0.000 0.000 0.227 4 L C 1.076 177.946 176.870 -0.001 0.000 1.099 4 L CA 0.684 55.521 54.840 -0.005 0.000 0.872 4 L CB -0.254 41.819 42.059 0.023 0.000 1.088 4 L HN 0.138 nan 8.230 nan 0.000 0.479 5 K N -0.928 119.468 120.400 -0.007 0.000 11.088 5 K HA -0.271 4.049 4.320 0.000 0.000 0.518 5 K C 0.351 176.951 176.600 0.000 0.000 0.411 5 K CA 1.899 58.182 56.287 -0.006 0.000 1.873 5 K CB -1.096 31.400 32.500 -0.007 0.000 0.794 5 K HN -0.016 nan 8.250 nan 0.000 1.246 6 K N 1.501 121.906 120.400 0.008 0.000 2.624 6 K HA 0.414 4.734 4.320 0.000 0.000 0.200 6 K C -0.621 175.998 176.600 0.031 0.000 1.036 6 K CA 0.561 56.857 56.287 0.014 0.000 1.029 6 K CB 1.447 33.955 32.500 0.012 0.000 1.317 6 K HN 0.689 nan 8.250 nan 0.000 0.555 7 G N 3.606 112.428 108.800 0.037 0.000 3.071 7 G HA2 -0.085 3.875 3.960 0.000 0.000 0.620 7 G HA3 -0.085 3.875 3.960 0.000 0.000 0.620 7 G C -2.814 172.147 174.900 0.101 0.000 1.204 7 G CA -1.208 43.933 45.100 0.067 0.000 1.200 7 G HN 0.182 nan 8.290 nan 0.000 0.530 8 P HA 0.475 nan 4.420 nan 0.000 0.267 8 P C -0.516 176.926 177.300 0.238 0.000 1.201 8 P CA -0.035 63.127 63.100 0.102 0.000 0.775 8 P CB 0.381 32.064 31.700 -0.029 0.000 0.854 9 F N 3.279 123.288 119.950 0.098 0.000 2.529 9 F HA 0.645 5.172 4.527 0.000 0.000 0.320 9 F C -0.474 175.407 175.800 0.136 0.000 1.118 9 F CA -0.760 57.303 58.000 0.105 0.000 0.915 9 F CB 0.977 40.010 39.000 0.056 0.000 1.161 9 F HN 0.246 nan 8.300 nan 0.000 0.445 10 I N 0.827 120.955 120.570 -0.737 0.000 3.279 10 I HA 0.609 4.779 4.170 0.000 0.000 0.315 10 I C -1.468 174.094 176.117 -0.924 0.000 1.187 10 I CA -1.075 59.868 61.300 -0.596 0.000 0.953 10 I CB 2.037 39.895 38.000 -0.237 0.000 1.279 10 I HN 0.279 nan 8.210 nan 0.000 0.465 11 D N 1.532 121.621 120.400 -0.519 0.000 2.313 11 D HA 0.402 5.042 4.640 0.000 0.000 0.247 11 D C 0.926 176.910 176.300 -0.527 0.000 1.094 11 D CA -0.295 53.385 54.000 -0.532 0.000 0.925 11 D CB 1.998 42.496 40.800 -0.502 0.000 1.188 11 D HN 0.535 nan 8.370 nan 0.000 0.430 12 L N 1.042 121.951 121.223 -0.523 0.000 2.044 12 L HA -0.143 4.197 4.340 0.000 0.000 0.205 12 L C 2.395 179.108 176.870 -0.262 0.000 1.075 12 L CA 0.785 55.425 54.840 -0.333 0.000 0.747 12 L CB -0.439 41.499 42.059 -0.202 0.000 0.903 12 L HN 0.567 nan 8.230 nan 0.000 0.435 13 H N -0.429 118.614 119.070 -0.045 0.000 2.319 13 H HA -0.237 4.319 4.556 0.000 0.000 0.299 13 H C 2.224 177.535 175.328 -0.029 0.000 1.092 13 H CA 1.614 57.648 56.048 -0.022 0.000 1.302 13 H CB -0.631 29.137 29.762 0.011 0.000 1.373 13 H HN 0.258 nan 8.280 nan 0.000 0.497 14 L N 1.139 122.418 121.223 0.093 0.000 2.083 14 L HA -0.094 4.246 4.340 0.000 0.000 0.209 14 L C 2.402 179.235 176.870 -0.062 0.000 1.083 14 L CA 1.051 55.930 54.840 0.065 0.000 0.752 14 L CB -0.916 41.181 42.059 0.064 0.000 0.899 14 L HN 0.205 nan 8.230 nan 0.000 0.433 15 L N -0.393 120.736 121.223 -0.157 0.000 2.131 15 L HA -0.193 4.147 4.340 0.000 0.000 0.210 15 L C 2.432 179.220 176.870 -0.138 0.000 1.092 15 L CA 1.686 56.399 54.840 -0.212 0.000 0.759 15 L CB -0.820 41.067 42.059 -0.287 0.000 0.903 15 L HN 0.316 nan 8.230 nan 0.000 0.435 16 K N -0.506 119.844 120.400 -0.082 0.000 1.973 16 K HA -0.198 4.122 4.320 0.000 0.000 0.212 16 K C 2.074 178.651 176.600 -0.038 0.000 1.047 16 K CA 1.775 58.033 56.287 -0.048 0.000 0.937 16 K CB -0.138 32.355 32.500 -0.011 0.000 0.721 16 K HN 0.258 nan 8.250 nan 0.000 0.440 17 K N 0.495 120.885 120.400 -0.017 0.000 2.077 17 K HA -0.204 4.116 4.320 0.000 0.000 0.213 17 K C 2.034 178.612 176.600 -0.037 0.000 1.051 17 K CA 1.898 58.174 56.287 -0.017 0.000 0.929 17 K CB -0.379 32.120 32.500 -0.002 0.000 0.715 17 K HN -0.024 nan 8.250 nan 0.000 0.451 18 V N 1.875 121.757 119.914 -0.054 0.000 2.332 18 V HA -0.228 3.892 4.120 0.000 0.000 0.248 18 V C 2.146 178.203 176.094 -0.062 0.000 1.055 18 V CA 1.779 64.040 62.300 -0.065 0.000 1.038 18 V CB -0.411 31.357 31.823 -0.091 0.000 0.651 18 V HN 0.317 nan 8.190 nan 0.000 0.450 19 E N 0.077 120.237 120.200 -0.068 0.000 2.208 19 E HA -0.187 4.163 4.350 0.000 0.000 0.193 19 E C 2.190 178.766 176.600 -0.039 0.000 0.988 19 E CA 0.729 57.095 56.400 -0.056 0.000 0.828 19 E CB -0.158 29.503 29.700 -0.064 0.000 0.763 19 E HN 0.618 nan 8.360 nan 0.000 0.478 20 K N 1.194 121.573 120.400 -0.035 0.000 2.057 20 K HA -0.047 4.273 4.320 0.000 0.000 0.206 20 K C 1.629 178.214 176.600 -0.025 0.000 1.050 20 K CA 1.189 57.461 56.287 -0.026 0.000 0.935 20 K CB -0.021 32.466 32.500 -0.021 0.000 0.715 20 K HN -0.003 nan 8.250 nan 0.000 0.439 21 A N 1.075 123.877 122.820 -0.030 0.000 2.310 21 A HA 0.128 4.448 4.320 0.000 0.000 0.230 21 A C 1.465 179.032 177.584 -0.028 0.000 1.294 21 A CA 0.079 52.098 52.037 -0.030 0.000 0.898 21 A CB -0.066 18.911 19.000 -0.039 0.000 0.917 21 A HN 0.162 nan 8.150 nan 0.000 0.491 22 V N -0.943 118.956 119.914 -0.025 0.000 2.403 22 V HA -0.005 4.115 4.120 0.000 0.000 0.239 22 V C 2.106 178.191 176.094 -0.015 0.000 1.041 22 V CA 1.799 64.086 62.300 -0.021 0.000 1.051 22 V CB -0.147 31.663 31.823 -0.021 0.000 0.704 22 V HN 0.579 nan 8.190 nan 0.000 0.472 23 E N -0.367 119.824 120.200 -0.015 0.000 2.474 23 E HA 0.094 4.444 4.350 0.000 0.000 0.195 23 E C 1.667 178.261 176.600 -0.010 0.000 1.039 23 E CA 0.392 56.786 56.400 -0.011 0.000 0.881 23 E CB 0.273 29.966 29.700 -0.010 0.000 0.970 23 E HN 0.460 nan 8.360 nan 0.000 0.486 24 S N -0.874 114.819 115.700 -0.012 0.000 2.520 24 S HA 0.437 4.907 4.470 0.000 0.000 0.219 24 S C 0.468 175.062 174.600 -0.010 0.000 1.028 24 S CA 0.135 58.329 58.200 -0.010 0.000 0.921 24 S CB 1.036 64.229 63.200 -0.012 0.000 0.844 24 S HN 0.438 nan 8.310 nan 0.000 0.495 25 G N 3.437 112.230 108.800 -0.012 0.000 2.716 25 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 25 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 25 G C -0.567 174.323 174.900 -0.015 0.000 1.337 25 G CA -0.312 44.781 45.100 -0.011 0.000 0.829 25 G HN 0.345 nan 8.290 nan 0.000 0.599 26 D N 0.794 121.183 120.400 -0.018 0.000 2.274 26 D HA 0.561 5.202 4.640 0.000 0.000 0.256 26 D C 0.939 177.231 176.300 -0.012 0.000 1.274 26 D CA 1.004 54.989 54.000 -0.025 0.000 0.998 26 D CB 0.656 41.434 40.800 -0.037 0.000 1.139 26 D HN 1.231 nan 8.370 nan 0.000 0.540 27 K N -2.001 118.393 120.400 -0.010 0.000 2.733 27 K HA 0.176 4.496 4.320 0.000 0.000 0.398 27 K C -0.517 176.087 176.600 0.008 0.000 0.582 27 K CA -0.868 55.420 56.287 0.001 0.000 0.553 27 K CB 0.089 32.586 32.500 -0.005 0.000 1.740 27 K HN 0.212 nan 8.250 nan 0.000 0.658 28 K N 2.324 122.725 120.400 0.002 0.000 2.126 28 K HA 0.337 4.657 4.320 0.000 0.000 0.257 28 K C -2.358 174.237 176.600 -0.009 0.000 1.007 28 K CA -1.874 54.416 56.287 0.004 0.000 0.928 28 K CB 0.561 33.059 32.500 -0.003 0.000 1.013 28 K HN 0.306 nan 8.250 nan 0.000 0.473 29 P HA -0.061 nan 4.420 nan 0.000 0.265 29 P C -0.863 176.409 177.300 -0.047 0.000 1.187 29 P CA 0.065 63.154 63.100 -0.018 0.000 0.766 29 P CB 0.312 32.011 31.700 -0.000 0.000 0.820 30 L N 3.812 125.002 121.223 -0.056 0.000 2.334 30 L HA 0.358 4.698 4.340 0.000 0.000 0.277 30 L C 1.332 178.131 176.870 -0.119 0.000 1.075 30 L CA 0.106 54.903 54.840 -0.071 0.000 0.804 30 L CB 0.120 42.150 42.059 -0.048 0.000 1.174 30 L HN 0.225 nan 8.230 nan 0.000 0.438 31 R N 1.696 122.081 120.500 -0.190 0.000 2.215 31 R HA 0.605 4.945 4.340 0.000 0.000 0.336 31 R C -0.594 175.504 176.300 -0.338 0.000 0.996 31 R CA -0.301 55.552 56.100 -0.410 0.000 0.847 31 R CB 1.085 30.990 30.300 -0.658 0.000 1.127 31 R HN 0.839 nan 8.270 nan 0.000 0.465 32 T N -2.142 112.257 114.554 -0.259 0.000 2.865 32 T HA 0.414 4.764 4.350 0.000 0.000 0.294 32 T C 0.410 175.074 174.700 -0.060 0.000 1.119 32 T CA -0.833 61.247 62.100 -0.032 0.000 1.007 32 T CB 1.616 70.572 68.868 0.146 0.000 1.225 32 T HN 0.619 nan 8.240 nan 0.000 0.515 33 W N -0.161 121.230 121.300 0.151 0.000 2.871 33 W HA 0.294 4.954 4.660 0.000 0.000 0.340 33 W C 1.114 177.726 176.519 0.155 0.000 1.058 33 W CA -0.531 56.901 57.345 0.146 0.000 1.633 33 W CB 0.563 30.046 29.460 0.039 0.000 1.067 33 W HN 0.610 nan 8.180 nan 0.000 0.554 34 S N 2.054 117.977 115.700 0.372 0.000 3.517 34 S HA 0.132 4.602 4.470 0.000 0.000 0.284 34 S C 1.120 175.850 174.600 0.216 0.000 1.260 34 S CA -0.149 58.223 58.200 0.287 0.000 0.975 34 S CB -0.172 63.190 63.200 0.270 0.000 1.540 34 S HN 0.184 nan 8.310 nan 0.000 0.506 35 R N 2.297 122.917 120.500 0.202 0.000 2.323 35 R HA 0.068 4.408 4.340 0.000 0.000 0.198 35 R C 1.740 178.129 176.300 0.149 0.000 0.988 35 R CA 0.529 56.724 56.100 0.158 0.000 1.041 35 R CB -0.028 30.354 30.300 0.135 0.000 0.926 35 R HN 0.553 nan 8.270 nan 0.000 0.476 36 R N 0.288 120.895 120.500 0.179 0.000 2.200 36 R HA 0.111 4.451 4.340 0.000 0.000 0.208 36 R C 0.354 176.784 176.300 0.217 0.000 1.033 36 R CA 0.203 56.421 56.100 0.197 0.000 1.000 36 R CB 0.191 30.646 30.300 0.258 0.000 0.906 36 R HN -0.073 nan 8.270 nan 0.000 0.462 37 S N 2.016 117.825 115.700 0.181 0.000 2.515 37 S HA 0.027 4.497 4.470 0.000 0.000 0.285 37 S C 0.041 174.744 174.600 0.172 0.000 1.265 37 S CA 0.053 58.338 58.200 0.142 0.000 1.079 37 S CB 0.858 64.109 63.200 0.084 0.000 0.877 37 S HN 0.145 nan 8.310 nan 0.000 0.493 38 T N 4.571 119.244 114.554 0.198 0.000 2.870 38 T HA 0.203 4.553 4.350 0.000 0.000 0.300 38 T C 0.640 175.494 174.700 0.258 0.000 0.989 38 T CA -0.216 61.995 62.100 0.184 0.000 1.139 38 T CB -0.079 68.866 68.868 0.127 0.000 0.920 38 T HN 0.412 nan 8.240 nan 0.000 0.537 39 I N 3.699 124.391 120.570 0.203 0.000 2.452 39 I HA 0.205 4.375 4.170 0.000 0.000 0.287 39 I C 0.050 176.295 176.117 0.214 0.000 1.079 39 I CA -0.326 61.109 61.300 0.226 0.000 1.387 39 I CB -0.032 38.078 38.000 0.182 0.000 1.404 39 I HN 0.413 nan 8.210 nan 0.000 0.522 40 F N 7.920 127.877 119.950 0.012 0.000 2.371 40 F HA 0.309 4.836 4.527 0.000 0.000 0.329 40 F C -1.251 174.549 175.800 -0.000 0.000 1.107 40 F CA -2.063 55.938 58.000 0.002 0.000 1.137 40 F CB 0.227 39.219 39.000 -0.014 0.000 1.214 40 F HN 0.340 nan 8.300 nan 0.000 0.536 41 P HA -0.130 nan 4.420 nan 0.000 0.226 41 P C 0.489 177.833 177.300 0.073 0.000 1.146 41 P CA 1.326 64.467 63.100 0.069 0.000 0.773 41 P CB -0.177 31.545 31.700 0.037 0.000 0.772 42 N N -1.688 117.079 118.700 0.112 0.000 2.412 42 N HA 0.031 4.771 4.740 0.000 0.000 0.184 42 N C 1.409 176.933 175.510 0.022 0.000 1.101 42 N CA 0.188 53.273 53.050 0.059 0.000 0.881 42 N CB -0.388 38.134 38.487 0.059 0.000 0.969 42 N HN 0.105 nan 8.380 nan 0.000 0.459 43 M N 0.724 120.345 119.600 0.035 0.000 2.435 43 M HA 0.206 4.686 4.480 0.000 0.000 0.265 43 M C 0.392 176.656 176.300 -0.061 0.000 1.104 43 M CA 0.148 55.440 55.300 -0.013 0.000 1.140 43 M CB 0.039 32.648 32.600 0.015 0.000 1.372 43 M HN 0.045 nan 8.290 nan 0.000 0.456 44 I N 2.011 122.559 120.570 -0.036 0.000 2.989 44 I HA -0.143 4.027 4.170 0.000 0.000 0.311 44 I C 1.236 177.287 176.117 -0.110 0.000 1.221 44 I CA 1.096 62.357 61.300 -0.064 0.000 1.449 44 I CB -0.481 37.507 38.000 -0.019 0.000 1.325 44 I HN 0.671 nan 8.210 nan 0.000 0.557 45 G N 5.044 113.729 108.800 -0.192 0.000 2.171 45 G HA2 -0.214 3.746 3.960 0.000 0.000 0.238 45 G HA3 -0.214 3.746 3.960 0.000 0.000 0.238 45 G C -0.234 174.422 174.900 -0.407 0.000 1.039 45 G CA -0.280 44.674 45.100 -0.243 0.000 0.759 45 G HN 0.490 nan 8.290 nan 0.000 0.501 46 L N -1.087 119.807 121.223 -0.548 0.000 2.341 46 L HA 0.812 5.152 4.340 0.000 0.000 0.267 46 L C 1.513 177.959 176.870 -0.707 0.000 1.022 46 L CA -0.212 54.345 54.840 -0.471 0.000 0.844 46 L CB 1.834 43.744 42.059 -0.249 0.000 1.436 46 L HN 0.277 nan 8.230 nan 0.000 0.483 47 T N -2.018 112.334 114.554 -0.337 0.000 3.331 47 T HA 0.311 4.661 4.350 0.000 0.000 0.282 47 T C -0.093 174.559 174.700 -0.079 0.000 1.010 47 T CA -0.490 61.511 62.100 -0.165 0.000 0.928 47 T CB -0.857 68.004 68.868 -0.012 0.000 1.154 47 T HN 0.255 nan 8.240 nan 0.000 0.516 48 I N 1.089 121.597 120.570 -0.104 0.000 2.828 48 I HA 0.471 4.641 4.170 0.000 0.000 0.292 48 I C 0.484 176.598 176.117 -0.006 0.000 1.206 48 I CA -0.970 60.303 61.300 -0.046 0.000 1.420 48 I CB -0.867 37.115 38.000 -0.031 0.000 1.368 48 I HN 0.319 nan 8.210 nan 0.000 0.556 49 A N 6.587 129.404 122.820 -0.004 0.000 2.273 49 A HA 0.741 5.061 4.320 0.000 0.000 0.315 49 A C -0.229 177.380 177.584 0.043 0.000 1.256 49 A CA -0.646 51.405 52.037 0.023 0.000 0.851 49 A CB 0.599 19.604 19.000 0.010 0.000 1.172 49 A HN 0.605 nan 8.150 nan 0.000 0.508 50 V N 2.336 122.292 119.914 0.070 0.000 2.644 50 V HA 0.203 4.323 4.120 0.000 0.000 0.295 50 V C 0.293 176.403 176.094 0.027 0.000 1.053 50 V CA -0.478 61.866 62.300 0.074 0.000 0.987 50 V CB 1.339 33.222 31.823 0.100 0.000 1.006 50 V HN 0.960 nan 8.190 nan 0.000 0.472 51 H N 4.213 123.194 119.070 -0.148 0.000 2.690 51 H HA 0.245 4.801 4.556 0.000 0.000 0.314 51 H C 0.916 176.147 175.328 -0.163 0.000 1.069 51 H CA -0.231 55.584 56.048 -0.388 0.000 1.436 51 H CB 0.716 30.078 29.762 -0.666 0.000 1.462 51 H HN 0.705 nan 8.280 nan 0.000 0.511 52 N N 3.601 121.921 118.700 -0.633 0.000 2.273 52 N HA 0.134 4.874 4.740 0.000 0.000 0.231 52 N C 0.947 176.225 175.510 -0.386 0.000 1.134 52 N CA 0.402 53.241 53.050 -0.352 0.000 0.856 52 N CB 0.549 38.913 38.487 -0.204 0.000 1.068 52 N HN 0.928 nan 8.380 nan 0.000 0.510 53 G N 1.978 110.361 108.800 -0.694 0.000 2.345 53 G HA2 -0.385 3.575 3.960 0.000 0.000 0.218 53 G HA3 -0.385 3.575 3.960 0.000 0.000 0.218 53 G C 1.251 176.072 174.900 -0.132 0.000 1.058 53 G CA 0.374 45.383 45.100 -0.151 0.000 0.632 53 G HN 0.562 nan 8.290 nan 0.000 0.508 54 R N -1.286 119.007 120.500 -0.345 0.000 2.119 54 R HA 0.600 4.940 4.340 0.000 0.000 0.202 54 R C 1.033 177.245 176.300 -0.145 0.000 1.114 54 R CA 0.572 56.594 56.100 -0.129 0.000 1.089 54 R CB 0.061 30.311 30.300 -0.084 0.000 1.000 54 R HN 0.356 nan 8.270 nan 0.000 0.487 55 Q N 0.620 120.217 119.800 -0.338 0.000 2.511 55 Q HA 0.251 4.591 4.340 0.000 0.000 0.289 55 Q C -1.609 174.183 176.000 -0.347 0.000 1.021 55 Q CA -0.861 54.816 55.803 -0.210 0.000 0.785 55 Q CB 2.314 31.027 28.738 -0.042 0.000 1.472 55 Q HN 0.339 nan 8.270 nan 0.000 0.411 56 H N 0.120 119.151 119.070 -0.065 0.000 2.820 56 H HA 0.305 4.861 4.556 0.000 0.000 0.278 56 H C 0.117 175.408 175.328 -0.062 0.000 1.142 56 H CA -0.385 55.606 56.048 -0.094 0.000 1.346 56 H CB 0.232 29.908 29.762 -0.143 0.000 1.438 56 H HN 0.185 nan 8.280 nan 0.000 0.473 57 V N 2.459 122.387 119.914 0.024 0.000 2.470 57 V HA 0.282 4.402 4.120 0.000 0.000 0.276 57 V C -2.273 173.852 176.094 0.051 0.000 1.040 57 V CA -2.305 60.014 62.300 0.031 0.000 1.008 57 V CB 0.709 32.543 31.823 0.019 0.000 0.990 57 V HN 0.506 nan 8.190 nan 0.000 0.477 58 P HA 0.186 nan 4.420 nan 0.000 0.263 58 P C -0.496 176.845 177.300 0.068 0.000 1.195 58 P CA 0.291 63.426 63.100 0.059 0.000 0.762 58 P CB 1.062 32.799 31.700 0.060 0.000 0.799 59 V N 4.453 124.407 119.914 0.067 0.000 2.962 59 V HA 0.416 4.536 4.120 0.000 0.000 0.313 59 V C -0.464 175.672 176.094 0.069 0.000 1.099 59 V CA -0.587 61.736 62.300 0.038 0.000 0.971 59 V CB 2.192 34.008 31.823 -0.012 0.000 1.028 59 V HN 0.313 nan 8.190 nan 0.000 0.430 60 F N 3.013 122.870 119.950 -0.153 0.000 2.375 60 F HA 0.502 5.029 4.527 0.000 0.000 0.361 60 F C 0.385 176.086 175.800 -0.165 0.000 1.117 60 F CA -0.855 57.070 58.000 -0.125 0.000 1.037 60 F CB 1.635 40.575 39.000 -0.100 0.000 1.192 60 F HN 0.380 nan 8.300 nan 0.000 0.452 61 V N 3.017 122.791 119.914 -0.233 0.000 2.416 61 V HA 0.119 4.239 4.120 0.000 0.000 0.260 61 V C 0.479 176.520 176.094 -0.089 0.000 1.018 61 V CA -0.246 61.956 62.300 -0.162 0.000 1.120 61 V CB -1.323 30.415 31.823 -0.142 0.000 1.081 61 V HN 0.706 nan 8.190 nan 0.000 0.474 62 T N 3.394 117.915 114.554 -0.056 0.000 2.882 62 T HA 0.112 4.462 4.350 0.000 0.000 0.287 62 T C 1.131 175.831 174.700 -0.000 0.000 1.014 62 T CA 0.168 62.267 62.100 -0.002 0.000 1.049 62 T CB 1.174 70.033 68.868 -0.015 0.000 1.001 62 T HN 0.852 nan 8.240 nan 0.000 0.525 63 D N 1.590 121.998 120.400 0.015 0.000 2.242 63 D HA -0.194 4.446 4.640 0.000 0.000 0.190 63 D C 1.414 177.728 176.300 0.023 0.000 1.012 63 D CA 1.904 55.914 54.000 0.017 0.000 0.875 63 D CB 0.102 40.913 40.800 0.019 0.000 0.922 63 D HN 0.763 nan 8.370 nan 0.000 0.448 64 E N -1.132 119.085 120.200 0.029 0.000 2.496 64 E HA 0.207 4.557 4.350 0.000 0.000 0.200 64 E C 0.250 176.899 176.600 0.081 0.000 1.016 64 E CA -0.131 56.299 56.400 0.049 0.000 0.962 64 E CB -0.444 29.285 29.700 0.048 0.000 1.071 64 E HN 0.246 nan 8.360 nan 0.000 0.457 65 M N 1.554 121.195 119.600 0.069 0.000 3.436 65 M HA 0.158 4.638 4.480 0.000 0.000 0.240 65 M C -0.204 176.187 176.300 0.152 0.000 1.469 65 M CA -0.116 55.263 55.300 0.132 0.000 1.622 65 M CB 0.329 32.952 32.600 0.038 0.000 1.098 65 M HN 0.103 nan 8.290 nan 0.000 0.568 66 V N -0.503 119.505 119.914 0.157 0.000 3.097 66 V HA 0.154 4.274 4.120 0.000 0.000 0.223 66 V C 2.142 178.290 176.094 0.090 0.000 1.199 66 V CA 1.194 63.553 62.300 0.098 0.000 1.260 66 V CB -0.728 31.119 31.823 0.040 0.000 1.155 66 V HN 0.724 nan 8.190 nan 0.000 0.509 67 G N -0.254 108.596 108.800 0.083 0.000 2.450 67 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 67 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 67 G C 0.572 175.468 174.900 -0.006 0.000 1.130 67 G CA 0.826 45.928 45.100 0.003 0.000 0.760 67 G HN 0.560 nan 8.290 nan 0.000 0.557 68 H N 0.153 119.258 119.070 0.058 0.000 2.679 68 H HA 0.361 4.917 4.556 0.000 0.000 0.369 68 H C 0.672 176.043 175.328 0.071 0.000 1.178 68 H CA -0.087 55.990 56.048 0.048 0.000 1.419 68 H CB 0.795 30.588 29.762 0.051 0.000 1.458 68 H HN -0.020 nan 8.280 nan 0.000 0.605 69 K N 1.373 121.856 120.400 0.138 0.000 2.117 69 K HA 0.119 4.439 4.320 0.000 0.000 0.240 69 K C 1.164 177.849 176.600 0.142 0.000 1.031 69 K CA -0.372 55.987 56.287 0.120 0.000 0.909 69 K CB 0.727 33.270 32.500 0.073 0.000 1.097 69 K HN 0.518 nan 8.250 nan 0.000 0.492 70 L N 0.507 121.825 121.223 0.159 0.000 2.270 70 L HA 0.007 4.347 4.340 0.000 0.000 0.210 70 L C 2.049 179.007 176.870 0.146 0.000 1.104 70 L CA 0.959 55.923 54.840 0.206 0.000 0.804 70 L CB -0.376 41.789 42.059 0.178 0.000 0.937 70 L HN 0.846 nan 8.230 nan 0.000 0.450 71 G N -0.257 108.589 108.800 0.078 0.000 2.534 71 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 71 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 71 G C 1.278 176.151 174.900 -0.046 0.000 1.128 71 G CA 0.076 45.200 45.100 0.041 0.000 0.784 71 G HN 0.410 nan 8.290 nan 0.000 0.542 72 E N -0.414 119.678 120.200 -0.180 0.000 2.338 72 E HA -0.021 4.329 4.350 0.000 0.000 0.197 72 E C 0.708 176.995 176.600 -0.521 0.000 1.007 72 E CA 0.422 56.581 56.400 -0.403 0.000 0.849 72 E CB -0.107 29.223 29.700 -0.616 0.000 0.774 72 E HN 0.650 nan 8.360 nan 0.000 0.506 73 F N -0.372 119.597 119.950 0.032 0.000 2.668 73 F HA 0.354 4.881 4.527 0.000 0.000 0.301 73 F C 0.662 176.470 175.800 0.012 0.000 1.106 73 F CA -0.473 57.538 58.000 0.018 0.000 1.289 73 F CB 1.118 40.131 39.000 0.022 0.000 1.006 73 F HN -0.153 nan 8.300 nan 0.000 0.535 74 A N 1.524 124.408 122.820 0.106 0.000 3.248 74 A HA 0.414 4.734 4.320 0.000 0.000 0.315 74 A C -2.550 175.038 177.584 0.007 0.000 0.974 74 A CA -1.402 50.666 52.037 0.051 0.000 0.939 74 A CB -0.564 18.456 19.000 0.034 0.000 1.061 74 A HN -0.122 nan 8.150 nan 0.000 0.481 75 P HA -0.061 nan 4.420 nan 0.000 0.260 75 P C 1.124 178.417 177.300 -0.012 0.000 1.172 75 P CA 1.036 64.138 63.100 0.004 0.000 0.760 75 P CB 0.870 32.584 31.700 0.022 0.000 0.773 76 T N 2.091 116.638 114.554 -0.012 0.000 2.901 76 T HA 0.034 4.384 4.350 0.000 0.000 0.252 76 T C 0.880 175.577 174.700 -0.005 0.000 1.035 76 T CA 0.229 62.317 62.100 -0.020 0.000 1.142 76 T CB 0.017 68.882 68.868 -0.006 0.000 0.869 76 T HN 0.279 nan 8.240 nan 0.000 0.442 77 R N 2.433 122.940 120.500 0.012 0.000 2.410 77 R HA 0.478 4.818 4.340 0.000 0.000 0.288 77 R C -0.397 175.935 176.300 0.053 0.000 1.051 77 R CA -0.095 56.022 56.100 0.030 0.000 1.021 77 R CB 0.915 31.235 30.300 0.034 0.000 1.032 77 R HN 0.487 nan 8.270 nan 0.000 0.481 78 T N 0.267 114.858 114.554 0.061 0.000 2.893 78 T HA 0.268 4.618 4.350 0.000 0.000 0.324 78 T C -0.526 174.237 174.700 0.106 0.000 1.082 78 T CA -0.853 61.293 62.100 0.077 0.000 0.983 78 T CB 0.201 69.086 68.868 0.030 0.000 1.005 78 T HN 0.599 nan 8.240 nan 0.000 0.475 79 Y N 3.128 123.426 120.300 -0.003 0.000 2.403 79 Y HA 0.772 5.322 4.550 0.000 0.000 0.323 79 Y C 0.383 176.282 175.900 -0.001 0.000 1.226 79 Y CA -0.993 57.105 58.100 -0.002 0.000 1.235 79 Y CB 0.892 39.351 38.460 -0.001 0.000 1.248 79 Y HN 1.006 nan 8.280 nan 0.000 0.489 80 R N 0.000 120.081 120.500 -0.699 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 55.656 56.100 -0.739 0.000 0.921 80 R CB 0.000 29.499 30.300 -1.334 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535