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 2hjm_1_D DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXDLVE KVKELCLELE EENLAKAIER FITLTHGIEK TRGEAFAKAS DATA SEQUENCE IYGFLEGILT TLKXKYSNEK IETLLNEVKT AREETEALLR 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.224 175.328 -0.173 0.000 0.993 -4 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 -4 H CB 0.000 29.684 29.762 -0.130 0.000 1.292 -3 H N 1.182 120.096 119.070 -0.261 0.000 3.140 -3 H HA 0.609 5.164 4.556 -0.002 0.000 0.336 -3 H C -1.142 173.804 175.328 -0.637 0.000 1.142 -3 H CA -0.251 55.558 56.048 -0.398 0.000 1.308 -3 H CB 0.769 30.368 29.762 -0.272 0.000 1.970 -3 H HN 1.097 nan 8.280 nan 0.000 0.521 -2 H N 2.108 120.934 119.070 -0.407 0.000 2.615 -2 H HA 0.440 4.994 4.556 -0.002 0.000 0.363 -2 H C -0.271 174.688 175.328 -0.615 0.000 1.148 -2 H CA 0.439 56.273 56.048 -0.357 0.000 1.401 -2 H CB 0.780 30.441 29.762 -0.169 0.000 1.461 -2 H HN 0.779 nan 8.280 nan 0.000 0.588 -1 H N -1.340 117.819 119.070 0.148 0.000 3.008 -1 H HA 0.301 4.855 4.556 -0.002 0.000 0.354 -1 H C 0.874 176.304 175.328 0.169 0.000 1.252 -1 H CA 0.408 56.525 56.048 0.115 0.000 1.117 -1 H CB 0.754 30.571 29.762 0.092 0.000 1.857 -1 H HN 1.065 nan 8.280 nan 0.000 0.547 3 L N 1.486 122.748 121.223 0.065 0.000 2.042 3 L HA 0.022 4.361 4.340 -0.002 0.000 0.210 3 L C 1.778 178.654 176.870 0.010 0.000 1.076 3 L CA 1.812 56.659 54.840 0.013 0.000 0.749 3 L CB -0.552 41.542 42.059 0.058 0.000 0.893 3 L HN 0.183 nan 8.230 nan 0.000 0.432 4 V N -0.669 119.300 119.914 0.092 0.000 3.026 4 V HA -0.178 3.940 4.120 -0.002 0.000 0.265 4 V C 2.399 178.515 176.094 0.037 0.000 1.121 4 V CA 1.383 63.743 62.300 0.099 0.000 1.142 4 V CB -0.637 31.271 31.823 0.141 0.000 0.730 4 V HN 0.431 nan 8.190 nan 0.000 0.503 5 E N 0.595 120.789 120.200 -0.010 0.000 2.132 5 E HA 0.083 4.431 4.350 -0.002 0.000 0.193 5 E C 2.448 178.989 176.600 -0.097 0.000 0.951 5 E CA 1.199 57.576 56.400 -0.038 0.000 0.843 5 E CB -0.392 29.287 29.700 -0.034 0.000 0.807 5 E HN 0.506 nan 8.360 nan 0.000 0.467 6 K N 0.690 120.972 120.400 -0.197 0.000 2.211 6 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 6 K C 2.127 178.633 176.600 -0.156 0.000 1.047 6 K CA 1.607 57.728 56.287 -0.276 0.000 0.935 6 K CB -1.128 31.003 32.500 -0.616 0.000 0.728 6 K HN 0.062 nan 8.250 nan 0.000 0.452 7 V N 0.669 120.519 119.914 -0.106 0.000 2.283 7 V HA -0.149 3.969 4.120 -0.002 0.000 0.239 7 V C 2.478 178.537 176.094 -0.058 0.000 1.035 7 V CA 1.707 63.963 62.300 -0.073 0.000 1.018 7 V CB -0.299 31.497 31.823 -0.044 0.000 0.658 7 V HN 0.614 nan 8.190 nan 0.000 0.459 8 K N 0.086 120.469 120.400 -0.029 0.000 2.144 8 K HA -0.322 3.996 4.320 -0.002 0.000 0.209 8 K C 2.151 178.729 176.600 -0.036 0.000 1.047 8 K CA 2.362 58.640 56.287 -0.015 0.000 0.927 8 K CB -0.142 32.365 32.500 0.011 0.000 0.716 8 K HN 0.669 nan 8.250 nan 0.000 0.454 9 E N 0.615 120.785 120.200 -0.050 0.000 2.005 9 E HA -0.252 4.097 4.350 -0.002 0.000 0.198 9 E C 2.061 178.622 176.600 -0.065 0.000 1.010 9 E CA 1.461 57.828 56.400 -0.055 0.000 0.825 9 E CB -0.346 29.314 29.700 -0.067 0.000 0.769 9 E HN 0.250 nan 8.360 nan 0.000 0.456 10 L N 1.191 122.367 121.223 -0.078 0.000 2.211 10 L HA -0.238 4.101 4.340 -0.002 0.000 0.216 10 L C 2.295 179.095 176.870 -0.116 0.000 1.092 10 L CA 1.744 56.529 54.840 -0.091 0.000 0.767 10 L CB -0.589 41.413 42.059 -0.095 0.000 0.894 10 L HN 0.447 nan 8.230 nan 0.000 0.437 11 C N -1.152 118.085 119.300 -0.105 0.000 2.422 11 C HA -0.116 4.343 4.460 -0.002 0.000 0.279 11 C C 2.609 177.538 174.990 -0.102 0.000 1.305 11 C CA 0.784 59.732 59.018 -0.117 0.000 1.757 11 C CB -0.941 26.751 27.740 -0.080 0.000 1.962 11 C HN 0.593 nan 8.230 nan 0.000 0.499 12 L N 0.719 121.899 121.223 -0.072 0.000 2.023 12 L HA -0.029 4.310 4.340 -0.002 0.000 0.205 12 L C 3.040 179.874 176.870 -0.061 0.000 1.073 12 L CA 1.996 56.804 54.840 -0.053 0.000 0.745 12 L CB -1.530 40.508 42.059 -0.036 0.000 0.900 12 L HN 0.394 nan 8.230 nan 0.000 0.435 13 E N 1.006 121.166 120.200 -0.067 0.000 2.233 13 E HA -0.197 4.152 4.350 -0.002 0.000 0.199 13 E C 1.889 178.438 176.600 -0.084 0.000 1.004 13 E CA 1.466 57.829 56.400 -0.061 0.000 0.819 13 E CB -0.821 28.843 29.700 -0.060 0.000 0.738 13 E HN 0.553 nan 8.360 nan 0.000 0.478 14 L N -0.735 120.399 121.223 -0.147 0.000 2.629 14 L HA 0.339 4.677 4.340 -0.002 0.000 0.230 14 L C 1.724 178.511 176.870 -0.139 0.000 1.151 14 L CA 0.619 55.312 54.840 -0.245 0.000 0.924 14 L CB -0.528 41.215 42.059 -0.527 0.000 1.137 14 L HN 0.552 nan 8.230 nan 0.000 0.457 15 E N 0.115 120.275 120.200 -0.068 0.000 2.883 15 E HA -0.237 4.112 4.350 -0.002 0.000 0.271 15 E C 0.283 176.869 176.600 -0.023 0.000 1.049 15 E CA 1.375 57.761 56.400 -0.023 0.000 0.817 15 E CB -2.353 27.357 29.700 0.016 0.000 1.407 15 E HN 0.557 nan 8.360 nan 0.000 0.434 16 E N -0.747 119.418 120.200 -0.058 0.000 1.998 16 E HA 0.464 4.813 4.350 -0.002 0.000 0.257 16 E C 1.417 178.001 176.600 -0.027 0.000 1.038 16 E CA 0.548 56.922 56.400 -0.042 0.000 0.869 16 E CB 0.373 30.023 29.700 -0.084 0.000 1.135 16 E HN 0.815 nan 8.360 nan 0.000 0.430 17 E N 3.506 123.702 120.200 -0.008 0.000 2.006 17 E HA -0.181 4.167 4.350 -0.002 0.000 0.192 17 E C 1.471 178.076 176.600 0.009 0.000 0.993 17 E CA 1.065 57.465 56.400 0.000 0.000 0.808 17 E CB -0.552 29.152 29.700 0.006 0.000 0.764 17 E HN 0.299 nan 8.360 nan 0.000 0.449 18 N N 0.273 118.982 118.700 0.016 0.000 2.149 18 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 18 N C 1.927 177.457 175.510 0.033 0.000 1.019 18 N CA 1.448 54.514 53.050 0.027 0.000 0.857 18 N CB -0.302 38.202 38.487 0.028 0.000 0.997 18 N HN 0.303 nan 8.380 nan 0.000 0.426 19 L N 1.623 122.856 121.223 0.017 0.000 1.978 19 L HA -0.190 4.148 4.340 -0.002 0.000 0.218 19 L C 2.306 179.195 176.870 0.031 0.000 1.075 19 L CA 1.888 56.734 54.840 0.010 0.000 0.767 19 L CB -1.066 40.975 42.059 -0.031 0.000 0.890 19 L HN 0.152 nan 8.230 nan 0.000 0.434 20 A N -0.894 121.937 122.820 0.018 0.000 1.933 20 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 20 A C 2.538 180.158 177.584 0.060 0.000 1.175 20 A CA 2.599 54.656 52.037 0.033 0.000 0.628 20 A CB -0.979 18.026 19.000 0.009 0.000 0.814 20 A HN 0.472 nan 8.150 nan 0.000 0.444 21 K N -0.450 119.981 120.400 0.052 0.000 2.097 21 K HA 0.145 4.464 4.320 -0.002 0.000 0.206 21 K C 2.348 179.001 176.600 0.087 0.000 1.049 21 K CA 1.964 58.285 56.287 0.057 0.000 0.933 21 K CB -1.367 31.160 32.500 0.044 0.000 0.717 21 K HN 0.888 nan 8.250 nan 0.000 0.442 22 A N 1.080 123.967 122.820 0.112 0.000 1.858 22 A HA 0.002 4.321 4.320 -0.002 0.000 0.216 22 A C 2.419 180.152 177.584 0.249 0.000 1.190 22 A CA 1.525 53.666 52.037 0.174 0.000 0.617 22 A CB -0.351 18.767 19.000 0.195 0.000 0.827 22 A HN 0.496 nan 8.150 nan 0.000 0.443 23 I N -0.055 120.676 120.570 0.269 0.000 2.194 23 I HA -0.318 3.850 4.170 -0.002 0.000 0.246 23 I C 3.027 179.281 176.117 0.228 0.000 1.093 23 I CA 1.880 63.386 61.300 0.343 0.000 1.355 23 I CB -0.664 37.481 38.000 0.242 0.000 1.046 23 I HN 0.584 nan 8.210 nan 0.000 0.413 24 E N 1.314 121.600 120.200 0.143 0.000 2.107 24 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 24 E C 2.203 178.844 176.600 0.068 0.000 0.982 24 E CA 1.077 57.532 56.400 0.091 0.000 0.809 24 E CB -0.602 29.134 29.700 0.061 0.000 0.756 24 E HN 0.541 nan 8.360 nan 0.000 0.459 25 R N -1.621 118.926 120.500 0.078 0.000 2.115 25 R HA 0.103 4.442 4.340 -0.002 0.000 0.226 25 R C 2.206 178.506 176.300 0.000 0.000 1.100 25 R CA 1.185 57.308 56.100 0.038 0.000 0.980 25 R CB -0.311 30.020 30.300 0.053 0.000 0.875 25 R HN 0.503 nan 8.270 nan 0.000 0.445 26 F N 1.728 121.601 119.950 -0.127 0.000 2.074 26 F HA -0.127 4.399 4.527 -0.002 0.000 0.293 26 F C 2.648 178.304 175.800 -0.239 0.000 1.116 26 F CA 1.549 59.368 58.000 -0.301 0.000 1.212 26 F CB -0.525 38.029 39.000 -0.744 0.000 0.998 26 F HN -0.089 nan 8.300 nan 0.000 0.471 27 I N 0.288 120.883 120.570 0.041 0.000 2.335 27 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 27 I C 2.466 178.522 176.117 -0.103 0.000 1.129 27 I CA 2.791 64.085 61.300 -0.010 0.000 1.402 27 I CB -2.368 35.685 38.000 0.088 0.000 1.069 27 I HN 0.503 nan 8.210 nan 0.000 0.424 28 T N 0.031 114.534 114.554 -0.085 0.000 2.684 28 T HA 0.042 4.390 4.350 -0.002 0.000 0.267 28 T C 2.326 176.946 174.700 -0.133 0.000 1.036 28 T CA 3.620 65.671 62.100 -0.083 0.000 1.148 28 T CB -0.821 68.015 68.868 -0.053 0.000 0.863 28 T HN 1.404 nan 8.240 nan 0.000 0.436 29 L N 0.961 122.056 121.223 -0.213 0.000 2.240 29 L HA 0.581 4.919 4.340 -0.002 0.000 0.211 29 L C 2.621 179.333 176.870 -0.265 0.000 1.106 29 L CA 2.001 56.700 54.840 -0.235 0.000 0.793 29 L CB -2.050 39.842 42.059 -0.279 0.000 0.927 29 L HN 0.677 nan 8.230 nan 0.000 0.446 30 T N -1.733 112.611 114.554 -0.351 0.000 3.667 30 T HA 0.370 4.718 4.350 -0.002 0.000 0.240 30 T C 1.244 175.857 174.700 -0.145 0.000 0.919 30 T CA 0.908 62.843 62.100 -0.274 0.000 0.928 30 T CB -1.481 67.191 68.868 -0.328 0.000 1.151 30 T HN 0.976 nan 8.240 nan 0.000 0.644 31 H N -0.670 118.325 119.070 -0.125 0.000 2.406 31 H HA 0.452 5.006 4.556 -0.002 0.000 0.304 31 H C 2.631 177.915 175.328 -0.073 0.000 1.042 31 H CA 1.090 57.088 56.048 -0.084 0.000 1.360 31 H CB -0.448 29.269 29.762 -0.075 0.000 1.448 31 H HN 0.484 nan 8.280 nan 0.000 0.553 32 G N 0.801 109.552 108.800 -0.083 0.000 2.414 32 G HA2 0.024 3.983 3.960 -0.002 0.000 0.215 32 G HA3 0.024 3.983 3.960 -0.002 0.000 0.215 32 G C 2.250 177.096 174.900 -0.090 0.000 1.188 32 G CA 2.373 47.425 45.100 -0.080 0.000 0.783 32 G HN 1.110 nan 8.290 nan 0.000 0.537 33 I N 1.038 121.549 120.570 -0.098 0.000 2.210 33 I HA -0.310 3.858 4.170 -0.002 0.000 0.249 33 I C 2.445 178.496 176.117 -0.109 0.000 1.047 33 I CA 3.231 64.461 61.300 -0.117 0.000 1.323 33 I CB -1.323 36.670 38.000 -0.012 0.000 1.017 33 I HN 0.389 nan 8.210 nan 0.000 0.427 34 E N 0.860 121.023 120.200 -0.062 0.000 2.045 34 E HA -0.279 4.070 4.350 -0.002 0.000 0.212 34 E C 2.435 178.999 176.600 -0.059 0.000 1.039 34 E CA 3.434 59.807 56.400 -0.045 0.000 0.860 34 E CB -0.551 29.126 29.700 -0.039 0.000 0.776 34 E HN 0.757 nan 8.360 nan 0.000 0.467 35 K N -0.519 119.843 120.400 -0.065 0.000 2.062 35 K HA -0.081 4.237 4.320 -0.002 0.000 0.205 35 K C 2.369 178.918 176.600 -0.084 0.000 1.051 35 K CA 2.044 58.293 56.287 -0.062 0.000 0.941 35 K CB -1.761 30.707 32.500 -0.053 0.000 0.719 35 K HN 0.551 nan 8.250 nan 0.000 0.440 36 T N -1.202 113.284 114.554 -0.113 0.000 2.737 36 T HA -0.092 4.257 4.350 -0.002 0.000 0.265 36 T C 2.007 176.590 174.700 -0.195 0.000 1.038 36 T CA 1.064 63.079 62.100 -0.142 0.000 1.144 36 T CB -0.064 68.710 68.868 -0.157 0.000 0.866 36 T HN 0.383 nan 8.240 nan 0.000 0.434 37 R N 1.535 121.865 120.500 -0.283 0.000 2.282 37 R HA 0.448 4.787 4.340 -0.002 0.000 0.195 37 R C 1.368 177.568 176.300 -0.167 0.000 0.909 37 R CA 0.696 56.567 56.100 -0.382 0.000 1.039 37 R CB 0.301 29.979 30.300 -1.038 0.000 1.015 37 R HN 0.679 nan 8.270 nan 0.000 0.513 38 G N 0.868 109.613 108.800 -0.092 0.000 2.525 38 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.685 38 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.685 38 G C 0.152 175.070 174.900 0.030 0.000 1.290 38 G CA -0.094 44.998 45.100 -0.014 0.000 0.915 38 G HN 0.122 nan 8.290 nan 0.000 0.548 39 E N -0.405 119.815 120.200 0.033 0.000 2.076 39 E HA 0.132 4.481 4.350 -0.002 0.000 0.190 39 E C 2.802 179.431 176.600 0.049 0.000 0.979 39 E CA 1.530 57.949 56.400 0.031 0.000 0.807 39 E CB -0.194 29.515 29.700 0.016 0.000 0.761 39 E HN 0.934 nan 8.360 nan 0.000 0.454 40 A N 0.687 123.550 122.820 0.071 0.000 1.902 40 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 40 A C 1.964 179.606 177.584 0.097 0.000 1.181 40 A CA 1.167 53.246 52.037 0.070 0.000 0.623 40 A CB -0.842 18.203 19.000 0.074 0.000 0.818 40 A HN 0.481 nan 8.150 nan 0.000 0.443 41 F N 0.970 120.911 119.950 -0.015 0.000 2.171 41 F HA -0.059 4.467 4.527 -0.002 0.000 0.300 41 F C 2.469 178.252 175.800 -0.028 0.000 1.090 41 F CA 0.984 58.977 58.000 -0.012 0.000 1.293 41 F CB -0.384 38.609 39.000 -0.012 0.000 1.013 41 F HN 0.242 nan 8.300 nan 0.000 0.486 42 A N -0.076 122.913 122.820 0.281 0.000 1.930 42 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 42 A C 2.284 179.857 177.584 -0.018 0.000 1.175 42 A CA 1.544 53.665 52.037 0.139 0.000 0.627 42 A CB -0.528 18.504 19.000 0.054 0.000 0.815 42 A HN 0.407 nan 8.150 nan 0.000 0.443 43 K N -0.442 119.895 120.400 -0.105 0.000 2.062 43 K HA 0.054 4.373 4.320 -0.002 0.000 0.205 43 K C 2.319 178.758 176.600 -0.268 0.000 1.051 43 K CA 0.889 56.957 56.287 -0.365 0.000 0.941 43 K CB -0.275 31.987 32.500 -0.397 0.000 0.719 43 K HN 0.403 nan 8.250 nan 0.000 0.440 44 A N 1.178 123.941 122.820 -0.094 0.000 1.940 44 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 44 A C 2.213 179.787 177.584 -0.016 0.000 1.176 44 A CA 1.904 53.922 52.037 -0.032 0.000 0.631 44 A CB -0.499 18.439 19.000 -0.103 0.000 0.814 44 A HN 0.158 nan 8.150 nan 0.000 0.446 45 S N -0.243 115.434 115.700 -0.039 0.000 2.338 45 S HA -0.099 4.370 4.470 -0.002 0.000 0.218 45 S C 1.850 176.592 174.600 0.236 0.000 1.032 45 S CA 1.497 59.746 58.200 0.081 0.000 0.999 45 S CB -0.489 62.775 63.200 0.107 0.000 0.905 45 S HN 0.556 nan 8.310 nan 0.000 0.439 46 I N 0.220 120.923 120.570 0.220 0.000 2.142 46 I HA -0.234 3.934 4.170 -0.002 0.000 0.240 46 I C 2.065 178.373 176.117 0.319 0.000 1.078 46 I CA 1.540 63.024 61.300 0.306 0.000 1.343 46 I CB -0.569 37.526 38.000 0.159 0.000 1.046 46 I HN 0.345 nan 8.210 nan 0.000 0.405 47 Y N 0.874 121.258 120.300 0.140 0.000 2.256 47 Y HA -0.217 4.332 4.550 -0.002 0.000 0.288 47 Y C 2.661 178.596 175.900 0.058 0.000 1.155 47 Y CA 0.431 58.584 58.100 0.088 0.000 1.203 47 Y CB -0.467 38.033 38.460 0.067 0.000 0.980 47 Y HN 0.242 nan 8.280 nan 0.000 0.530 48 G N -0.406 108.531 108.800 0.228 0.000 2.394 48 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.215 48 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.215 48 G C 1.396 176.345 174.900 0.080 0.000 1.165 48 G CA 0.466 45.639 45.100 0.120 0.000 0.784 48 G HN 0.462 nan 8.290 nan 0.000 0.535 49 F N 1.198 121.096 119.950 -0.087 0.000 2.171 49 F HA 0.052 4.578 4.527 -0.002 0.000 0.300 49 F C 2.235 177.913 175.800 -0.205 0.000 1.090 49 F CA 1.114 58.949 58.000 -0.275 0.000 1.293 49 F CB 0.004 38.574 39.000 -0.716 0.000 1.013 49 F HN 0.024 nan 8.300 nan 0.000 0.486 50 L N -0.117 121.065 121.223 -0.068 0.000 2.291 50 L HA -0.105 4.234 4.340 -0.002 0.000 0.214 50 L C 2.428 179.206 176.870 -0.154 0.000 1.120 50 L CA 0.866 55.620 54.840 -0.143 0.000 0.799 50 L CB -0.676 41.419 42.059 0.060 0.000 0.925 50 L HN 0.200 nan 8.230 nan 0.000 0.446 51 E N 0.479 120.625 120.200 -0.090 0.000 2.107 51 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 51 E C 2.104 178.630 176.600 -0.124 0.000 0.982 51 E CA 1.105 57.457 56.400 -0.080 0.000 0.809 51 E CB 0.023 29.705 29.700 -0.031 0.000 0.756 51 E HN 0.491 nan 8.360 nan 0.000 0.459 52 G N 1.807 110.502 108.800 -0.175 0.000 2.480 52 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.216 52 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.216 52 G C 1.684 176.451 174.900 -0.223 0.000 1.200 52 G CA 0.942 45.926 45.100 -0.192 0.000 0.782 52 G HN 0.165 nan 8.290 nan 0.000 0.554 53 I N 0.605 120.968 120.570 -0.346 0.000 2.039 53 I HA -0.194 3.974 4.170 -0.002 0.000 0.233 53 I C 2.717 178.729 176.117 -0.175 0.000 1.040 53 I CA 1.048 62.172 61.300 -0.294 0.000 1.308 53 I CB -0.524 37.241 38.000 -0.391 0.000 1.035 53 I HN 0.081 nan 8.210 nan 0.000 0.392 54 L N 0.264 121.392 121.223 -0.158 0.000 2.357 54 L HA -0.249 4.090 4.340 -0.002 0.000 0.220 54 L C 2.434 179.259 176.870 -0.075 0.000 1.123 54 L CA 1.273 56.051 54.840 -0.104 0.000 0.782 54 L CB -1.135 40.869 42.059 -0.091 0.000 0.910 54 L HN 0.427 nan 8.230 nan 0.000 0.442 55 T N -1.642 112.862 114.554 -0.082 0.000 2.852 55 T HA -0.120 4.228 4.350 -0.002 0.000 0.256 55 T C 1.969 176.645 174.700 -0.040 0.000 1.038 55 T CA 1.760 63.826 62.100 -0.056 0.000 1.141 55 T CB -0.073 68.759 68.868 -0.060 0.000 0.869 55 T HN 0.536 nan 8.240 nan 0.000 0.439 56 T N 0.641 115.166 114.554 -0.048 0.000 3.043 56 T HA 0.188 4.536 4.350 -0.002 0.000 0.263 56 T C 2.027 176.735 174.700 0.014 0.000 1.094 56 T CA 0.296 62.382 62.100 -0.023 0.000 1.127 56 T CB -0.458 68.391 68.868 -0.033 0.000 0.905 56 T HN 0.215 nan 8.240 nan 0.000 0.490 57 L N 0.300 121.528 121.223 0.008 0.000 2.093 57 L HA 0.106 4.444 4.340 -0.002 0.000 0.208 57 L C 1.978 178.925 176.870 0.128 0.000 1.085 57 L CA 0.967 55.852 54.840 0.074 0.000 0.755 57 L CB -0.385 41.654 42.059 -0.032 0.000 0.904 57 L HN 0.338 nan 8.230 nan 0.000 0.435 61 Y N -1.572 118.714 120.300 -0.023 0.000 2.689 61 Y HA 0.690 5.239 4.550 -0.002 0.000 0.333 61 Y C 0.536 176.424 175.900 -0.021 0.000 1.208 61 Y CA -0.631 57.457 58.100 -0.020 0.000 1.055 61 Y CB 2.206 40.653 38.460 -0.022 0.000 1.304 61 Y HN 0.286 nan 8.280 nan 0.000 0.455 62 S N 0.817 116.603 115.700 0.143 0.000 2.512 62 S HA 0.400 4.869 4.470 -0.002 0.000 0.161 62 S C -0.797 173.836 174.600 0.054 0.000 1.383 62 S CA -0.757 57.485 58.200 0.070 0.000 1.248 62 S CB -0.559 62.661 63.200 0.032 0.000 1.488 62 S HN 0.619 nan 8.310 nan 0.000 0.382 63 N N 0.436 119.169 118.700 0.055 0.000 2.434 63 N HA 0.502 5.241 4.740 -0.002 0.000 0.266 63 N C 1.367 176.884 175.510 0.012 0.000 1.223 63 N CA 0.065 53.132 53.050 0.028 0.000 0.972 63 N CB 0.655 39.151 38.487 0.015 0.000 1.207 63 N HN 0.463 nan 8.380 nan 0.000 0.525 64 E N 0.687 120.890 120.200 0.005 0.000 2.072 64 E HA -0.148 4.200 4.350 -0.002 0.000 0.190 64 E C 2.141 178.738 176.600 -0.005 0.000 0.982 64 E CA 1.779 58.179 56.400 -0.000 0.000 0.803 64 E CB -1.128 28.571 29.700 -0.001 0.000 0.755 64 E HN 0.657 nan 8.360 nan 0.000 0.453 65 K N 0.996 121.391 120.400 -0.008 0.000 2.001 65 K HA -0.173 4.146 4.320 -0.002 0.000 0.223 65 K C 2.325 178.912 176.600 -0.022 0.000 1.055 65 K CA 1.864 58.142 56.287 -0.015 0.000 0.965 65 K CB -1.425 31.060 32.500 -0.026 0.000 0.730 65 K HN 0.535 nan 8.250 nan 0.000 0.449 66 I N 0.591 121.144 120.570 -0.029 0.000 2.094 66 I HA -0.389 3.779 4.170 -0.002 0.000 0.236 66 I C 2.913 179.014 176.117 -0.027 0.000 1.016 66 I CA 2.382 63.662 61.300 -0.034 0.000 1.294 66 I CB -0.483 37.502 38.000 -0.024 0.000 1.006 66 I HN 0.636 nan 8.210 nan 0.000 0.397 67 E N 1.088 121.278 120.200 -0.017 0.000 2.049 67 E HA -0.265 4.084 4.350 -0.002 0.000 0.198 67 E C 2.106 178.693 176.600 -0.022 0.000 1.007 67 E CA 2.808 59.197 56.400 -0.018 0.000 0.809 67 E CB -0.693 29.000 29.700 -0.012 0.000 0.749 67 E HN 0.600 nan 8.360 nan 0.000 0.450 68 T N 0.685 115.229 114.554 -0.018 0.000 2.607 68 T HA -0.209 4.140 4.350 -0.002 0.000 0.267 68 T C 1.743 176.430 174.700 -0.022 0.000 1.049 68 T CA 2.235 64.324 62.100 -0.018 0.000 1.162 68 T CB -0.678 68.184 68.868 -0.009 0.000 0.863 68 T HN 0.096 nan 8.240 nan 0.000 0.424 69 L N 0.424 121.636 121.223 -0.018 0.000 1.970 69 L HA -0.016 4.322 4.340 -0.002 0.000 0.212 69 L C 2.616 179.457 176.870 -0.047 0.000 1.071 69 L CA 1.498 56.323 54.840 -0.025 0.000 0.751 69 L CB -1.056 40.982 42.059 -0.035 0.000 0.889 69 L HN 0.486 nan 8.230 nan 0.000 0.432 70 L N 0.429 121.623 121.223 -0.048 0.000 2.034 70 L HA -0.305 4.034 4.340 -0.002 0.000 0.217 70 L C 2.516 179.353 176.870 -0.054 0.000 1.077 70 L CA 2.671 57.478 54.840 -0.054 0.000 0.769 70 L CB -1.525 40.507 42.059 -0.045 0.000 0.890 70 L HN 0.514 nan 8.230 nan 0.000 0.435 71 N N -1.046 117.627 118.700 -0.045 0.000 2.188 71 N HA -0.227 4.512 4.740 -0.002 0.000 0.184 71 N C 1.913 177.388 175.510 -0.058 0.000 1.018 71 N CA 1.482 54.506 53.050 -0.044 0.000 0.858 71 N CB -0.647 37.820 38.487 -0.034 0.000 0.989 71 N HN 0.723 nan 8.380 nan 0.000 0.426 72 E N -0.315 119.845 120.200 -0.067 0.000 2.007 72 E HA -0.100 4.248 4.350 -0.002 0.000 0.194 72 E C 2.116 178.635 176.600 -0.135 0.000 0.999 72 E CA 1.449 57.793 56.400 -0.094 0.000 0.811 72 E CB -0.214 29.438 29.700 -0.081 0.000 0.762 72 E HN 0.324 nan 8.360 nan 0.000 0.450 73 V N 1.008 120.831 119.914 -0.151 0.000 2.324 73 V HA -0.356 3.762 4.120 -0.002 0.000 0.250 73 V C 2.646 178.619 176.094 -0.201 0.000 1.060 73 V CA 2.649 64.808 62.300 -0.235 0.000 1.042 73 V CB -0.943 30.789 31.823 -0.152 0.000 0.650 73 V HN 0.480 nan 8.190 nan 0.000 0.450 74 K N -0.927 119.407 120.400 -0.110 0.000 2.103 74 K HA -0.272 4.047 4.320 -0.002 0.000 0.207 74 K C 2.050 178.614 176.600 -0.060 0.000 1.048 74 K CA 2.338 58.585 56.287 -0.067 0.000 0.930 74 K CB -1.489 30.985 32.500 -0.044 0.000 0.716 74 K HN 0.601 nan 8.250 nan 0.000 0.444 75 T N 0.143 114.657 114.554 -0.067 0.000 2.904 75 T HA 0.129 4.478 4.350 -0.002 0.000 0.267 75 T C 2.379 177.060 174.700 -0.032 0.000 1.059 75 T CA 1.006 63.086 62.100 -0.033 0.000 1.137 75 T CB -0.307 68.552 68.868 -0.016 0.000 0.879 75 T HN 0.629 nan 8.240 nan 0.000 0.467 76 A N 1.770 124.513 122.820 -0.128 0.000 1.933 76 A HA -0.075 4.243 4.320 -0.002 0.000 0.218 76 A C 2.392 179.970 177.584 -0.011 0.000 1.175 76 A CA 1.132 53.056 52.037 -0.187 0.000 0.628 76 A CB -0.395 18.116 19.000 -0.816 0.000 0.814 76 A HN 0.336 nan 8.150 nan 0.000 0.444 77 R N -0.516 119.973 120.500 -0.018 0.000 2.066 77 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 77 R C 2.089 178.447 176.300 0.097 0.000 1.131 77 R CA 1.574 57.758 56.100 0.139 0.000 0.955 77 R CB -0.311 30.039 30.300 0.084 0.000 0.851 77 R HN 0.668 nan 8.270 nan 0.000 0.432 78 E N 0.069 120.296 120.200 0.046 0.000 2.153 78 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 78 E C 1.813 178.441 176.600 0.047 0.000 0.988 78 E CA 1.096 57.518 56.400 0.038 0.000 0.811 78 E CB 0.077 29.789 29.700 0.019 0.000 0.746 78 E HN 0.196 nan 8.360 nan 0.000 0.466 79 E N 0.380 120.615 120.200 0.058 0.000 2.046 79 E HA -0.112 4.237 4.350 -0.002 0.000 0.190 79 E C 1.941 178.587 176.600 0.076 0.000 0.982 79 E CA 1.634 58.069 56.400 0.058 0.000 0.800 79 E CB -0.357 29.377 29.700 0.057 0.000 0.756 79 E HN 0.021 nan 8.360 nan 0.000 0.449 80 T N 1.506 116.134 114.554 0.122 0.000 2.665 80 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 80 T C 1.513 176.260 174.700 0.079 0.000 1.035 80 T CA 1.912 64.086 62.100 0.124 0.000 1.151 80 T CB -0.370 68.615 68.868 0.194 0.000 0.862 80 T HN 0.562 nan 8.240 nan 0.000 0.438 81 E N 1.387 121.629 120.200 0.069 0.000 2.216 81 E HA 0.243 4.592 4.350 -0.002 0.000 0.192 81 E C 1.124 177.746 176.600 0.037 0.000 0.988 81 E CA 0.259 56.686 56.400 0.045 0.000 0.834 81 E CB -0.165 29.556 29.700 0.034 0.000 0.772 81 E HN 0.413 nan 8.360 nan 0.000 0.479 82 A N 1.903 124.745 122.820 0.037 0.000 2.565 82 A HA 0.229 4.548 4.320 -0.002 0.000 0.237 82 A C 0.027 177.628 177.584 0.028 0.000 1.053 82 A CA 0.074 52.129 52.037 0.029 0.000 0.755 82 A CB 0.044 19.059 19.000 0.026 0.000 0.980 82 A HN 0.297 nan 8.150 nan 0.000 0.506 83 L N 2.521 123.758 121.223 0.023 0.000 2.344 83 L HA 0.309 4.648 4.340 -0.002 0.000 0.272 83 L C 1.193 178.074 176.870 0.017 0.000 1.035 83 L CA -0.700 54.153 54.840 0.022 0.000 0.807 83 L CB 1.320 43.391 42.059 0.021 0.000 1.237 83 L HN 0.805 nan 8.230 nan 0.000 0.442 84 L N 1.291 122.524 121.223 0.016 0.000 1.982 84 L HA -0.059 4.279 4.340 -0.002 0.000 0.206 84 L C 1.893 178.770 176.870 0.011 0.000 1.078 84 L CA 1.068 55.915 54.840 0.012 0.000 0.749 84 L CB -0.412 41.654 42.059 0.011 0.000 0.894 84 L HN 0.810 nan 8.230 nan 0.000 0.436 85 R N 0.000 120.507 120.500 0.011 0.000 2.786 85 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 85 R CA 0.000 56.106 56.100 0.010 0.000 0.921 85 R CB 0.000 30.305 30.300 0.009 0.000 0.687 85 R HN 0.000 nan 8.270 nan 0.000 0.535