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 1otd_1_B DATA FIRST_RESID 21 DATA SEQUENCE SQLDNLAFGA IQLDGDGTIL QYNAAEGDIT GRNPKEVIGK NFFKDVAPCT DATA SEQUENCE DSPEFSGKFK EGVASGNLNT MFEYTFDYQM TPTKVKVHMK KALSGDSYWV DATA SEQUENCE FVKRV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.602 174.600 0.003 0.000 1.055 21 S CA 0.000 58.207 58.200 0.012 0.000 1.107 21 S CB 0.000 63.215 63.200 0.024 0.000 0.593 22 Q N 1.027 120.831 119.800 0.006 0.000 2.135 22 Q HA -0.023 4.244 4.340 -0.122 0.000 0.204 22 Q C 1.837 177.824 176.000 -0.021 0.000 0.981 22 Q CA 1.568 57.366 55.803 -0.008 0.000 0.856 22 Q CB -0.493 28.245 28.738 -0.001 0.000 0.902 22 Q HN 0.735 nan 8.270 nan 0.000 0.425 23 L N 0.884 122.113 121.223 0.010 0.000 2.093 23 L HA -0.181 4.086 4.340 -0.122 0.000 0.208 23 L C 1.259 178.102 176.870 -0.045 0.000 1.085 23 L CA 1.304 56.149 54.840 0.008 0.000 0.755 23 L CB -0.222 41.891 42.059 0.089 0.000 0.904 23 L HN 0.156 nan 8.230 nan 0.000 0.435 24 D N -0.568 119.818 120.400 -0.024 0.000 2.347 24 D HA -0.088 4.479 4.640 -0.122 0.000 0.215 24 D C 1.523 177.786 176.300 -0.061 0.000 0.976 24 D CA 0.432 54.412 54.000 -0.034 0.000 0.884 24 D CB -0.051 40.747 40.800 -0.003 0.000 0.915 24 D HN 0.256 nan 8.370 nan 0.000 0.526 25 N N 0.092 118.750 118.700 -0.070 0.000 2.467 25 N HA 0.027 4.693 4.740 -0.122 0.000 0.184 25 N C 0.420 175.849 175.510 -0.136 0.000 1.106 25 N CA 0.114 53.118 53.050 -0.077 0.000 0.892 25 N CB 0.348 38.802 38.487 -0.055 0.000 0.969 25 N HN 0.259 nan 8.380 nan 0.000 0.454 26 L N 0.239 121.316 121.223 -0.242 0.000 2.397 26 L HA 0.214 4.481 4.340 -0.122 0.000 0.271 26 L C 1.358 177.981 176.870 -0.411 0.000 1.148 26 L CA -0.482 54.069 54.840 -0.481 0.000 0.825 26 L CB 0.830 42.320 42.059 -0.947 0.000 1.117 26 L HN -0.040 nan 8.230 nan 0.000 0.456 27 A N 3.412 126.057 122.820 -0.292 0.000 2.238 27 A HA 0.164 4.411 4.320 -0.122 0.000 0.208 27 A C 0.325 177.925 177.584 0.026 0.000 1.177 27 A CA 0.267 52.272 52.037 -0.054 0.000 0.804 27 A CB -0.423 18.615 19.000 0.064 0.000 0.823 27 A HN 0.606 nan 8.150 nan 0.000 0.482 28 F N -3.209 116.754 119.950 0.022 0.000 2.598 28 F HA 0.767 5.301 4.527 0.012 0.000 0.327 28 F C 0.472 176.317 175.800 0.075 0.000 1.057 28 F CA -1.526 56.501 58.000 0.044 0.000 0.957 28 F CB 0.412 39.433 39.000 0.035 0.000 1.278 28 F HN -0.032 nan 8.300 nan 0.000 0.484 29 G N 0.154 109.118 108.800 0.272 0.000 2.442 29 G HA2 0.513 4.399 3.960 -0.122 0.000 0.249 29 G HA3 0.513 4.399 3.960 -0.122 0.000 0.249 29 G C -1.252 173.812 174.900 0.273 0.000 1.263 29 G CA -0.127 45.056 45.100 0.139 0.000 0.846 29 G HN 1.132 nan 8.290 nan 0.000 0.555 30 A N 1.758 124.632 122.820 0.090 0.000 2.427 30 A HA 0.737 4.984 4.320 -0.122 0.000 0.298 30 A C -0.741 176.844 177.584 0.001 0.000 1.036 30 A CA -0.548 51.608 52.037 0.198 0.000 0.701 30 A CB 1.205 20.442 19.000 0.394 0.000 1.250 30 A HN 0.672 nan 8.150 nan 0.000 0.412 31 I N 1.527 122.044 120.570 -0.089 0.000 2.499 31 I HA 0.367 4.464 4.170 -0.122 0.000 0.288 31 I C -0.232 175.627 176.117 -0.430 0.000 1.048 31 I CA -0.329 60.823 61.300 -0.247 0.000 1.062 31 I CB 2.250 40.013 38.000 -0.395 0.000 1.238 31 I HN 0.784 nan 8.210 nan 0.000 0.426 32 Q N 6.635 126.036 119.800 -0.664 0.000 2.271 32 Q HA 0.683 4.950 4.340 -0.122 0.000 0.258 32 Q C -1.734 173.923 176.000 -0.572 0.000 0.936 32 Q CA -0.599 54.522 55.803 -1.136 0.000 0.909 32 Q CB 1.685 29.503 28.738 -1.535 0.000 1.253 32 Q HN 0.614 nan 8.270 nan 0.000 0.440 33 L N 2.763 123.740 121.223 -0.409 0.000 2.341 33 L HA 0.453 4.720 4.340 -0.122 0.000 0.267 33 L C -0.227 176.680 176.870 0.061 0.000 1.009 33 L CA -1.163 53.593 54.840 -0.139 0.000 0.819 33 L CB 1.721 43.736 42.059 -0.073 0.000 1.323 33 L HN 0.785 nan 8.230 nan 0.000 0.425 34 D N 0.537 121.000 120.400 0.105 0.000 2.451 34 D HA 0.124 4.691 4.640 -0.122 0.000 0.259 34 D C 1.132 177.663 176.300 0.386 0.000 1.201 34 D CA -0.370 53.763 54.000 0.222 0.000 1.028 34 D CB 0.971 41.838 40.800 0.112 0.000 1.095 34 D HN 0.563 nan 8.370 nan 0.000 0.539 35 G N -1.169 107.830 108.800 0.331 0.000 2.625 35 G HA2 -0.141 3.746 3.960 -0.122 0.000 0.214 35 G HA3 -0.141 3.746 3.960 -0.122 0.000 0.214 35 G C 0.598 175.612 174.900 0.189 0.000 1.132 35 G CA 0.212 45.399 45.100 0.145 0.000 0.782 35 G HN 0.496 nan 8.290 nan 0.000 0.538 36 D N -0.103 120.432 120.400 0.225 0.000 2.349 36 D HA 0.166 4.733 4.640 -0.122 0.000 0.214 36 D C 1.877 178.330 176.300 0.255 0.000 1.063 36 D CA 0.756 54.882 54.000 0.210 0.000 0.847 36 D CB 0.434 41.304 40.800 0.116 0.000 0.933 36 D HN 0.347 nan 8.370 nan 0.000 0.513 37 G N 1.183 110.145 108.800 0.269 0.000 2.141 37 G HA2 -0.248 3.639 3.960 -0.122 0.000 0.231 37 G HA3 -0.248 3.639 3.960 -0.122 0.000 0.231 37 G C 0.462 175.339 174.900 -0.038 0.000 0.984 37 G CA 0.091 45.226 45.100 0.058 0.000 0.660 37 G HN 0.247 nan 8.290 nan 0.000 0.525 38 T N 1.392 115.954 114.554 0.014 0.000 2.870 38 T HA 0.450 4.727 4.350 -0.122 0.000 0.300 38 T C 1.107 175.767 174.700 -0.066 0.000 0.989 38 T CA 0.111 62.197 62.100 -0.023 0.000 1.139 38 T CB 1.060 69.927 68.868 -0.002 0.000 0.920 38 T HN 0.323 nan 8.240 nan 0.000 0.537 39 I N 4.154 124.678 120.570 -0.076 0.000 2.533 39 I HA 0.064 4.161 4.170 -0.122 0.000 0.284 39 I C 1.228 177.296 176.117 -0.082 0.000 1.109 39 I CA -0.031 61.214 61.300 -0.091 0.000 1.412 39 I CB 0.597 38.569 38.000 -0.047 0.000 1.396 39 I HN 0.616 nan 8.210 nan 0.000 0.543 40 L N 5.195 126.346 121.223 -0.121 0.000 2.316 40 L HA 0.206 4.473 4.340 -0.122 0.000 0.207 40 L C 0.612 177.431 176.870 -0.085 0.000 1.070 40 L CA 0.517 55.291 54.840 -0.109 0.000 0.820 40 L CB -0.139 41.824 42.059 -0.160 0.000 0.992 40 L HN 0.633 nan 8.230 nan 0.000 0.466 41 Q N -1.302 118.437 119.800 -0.102 0.000 2.456 41 Q HA 0.455 4.721 4.340 -0.122 0.000 0.284 41 Q C -1.926 174.120 176.000 0.077 0.000 1.061 41 Q CA -0.627 55.170 55.803 -0.009 0.000 0.799 41 Q CB 3.280 32.017 28.738 -0.001 0.000 1.445 41 Q HN -0.038 nan 8.270 nan 0.000 0.411 42 Y N 1.982 122.269 120.300 -0.022 0.000 2.348 42 Y HA 0.251 4.733 4.550 -0.114 0.000 0.321 42 Y C -1.416 174.502 175.900 0.030 0.000 1.163 42 Y CA -0.776 57.321 58.100 -0.004 0.000 1.070 42 Y CB 1.110 39.558 38.460 -0.021 0.000 1.250 42 Y HN 0.831 nan 8.280 nan 0.000 0.425 43 N N 3.263 121.947 118.700 -0.027 0.000 2.502 43 N HA 0.512 5.178 4.740 -0.122 0.000 0.280 43 N C 0.674 176.207 175.510 0.039 0.000 1.223 43 N CA -0.012 53.055 53.050 0.029 0.000 0.966 43 N CB 1.131 39.608 38.487 -0.016 0.000 1.203 43 N HN 0.650 nan 8.380 nan 0.000 0.565 44 A N 0.053 122.896 122.820 0.038 0.000 1.908 44 A HA -0.002 4.245 4.320 -0.122 0.000 0.218 44 A C 2.137 179.743 177.584 0.036 0.000 1.181 44 A CA 2.360 54.427 52.037 0.051 0.000 0.627 44 A CB -1.451 17.567 19.000 0.030 0.000 0.818 44 A HN 0.886 nan 8.150 nan 0.000 0.445 45 A N -0.457 122.358 122.820 -0.009 0.000 1.933 45 A HA -0.125 4.122 4.320 -0.122 0.000 0.218 45 A C 1.954 179.553 177.584 0.024 0.000 1.175 45 A CA 2.088 54.127 52.037 0.003 0.000 0.628 45 A CB -0.445 18.537 19.000 -0.030 0.000 0.814 45 A HN 0.540 nan 8.150 nan 0.000 0.444 46 E N 0.096 120.270 120.200 -0.044 0.000 2.051 46 E HA -0.075 4.202 4.350 -0.122 0.000 0.192 46 E C 2.005 178.654 176.600 0.081 0.000 0.991 46 E CA 1.609 57.957 56.400 -0.087 0.000 0.799 46 E CB -0.821 28.561 29.700 -0.530 0.000 0.748 46 E HN 0.403 nan 8.360 nan 0.000 0.449 47 G N 0.261 109.176 108.800 0.192 0.000 2.450 47 G HA2 -0.263 3.624 3.960 -0.122 0.000 0.220 47 G HA3 -0.263 3.624 3.960 -0.122 0.000 0.220 47 G C 1.233 176.233 174.900 0.168 0.000 1.130 47 G CA 1.025 46.301 45.100 0.293 0.000 0.760 47 G HN 0.247 nan 8.290 nan 0.000 0.557 48 D N 0.401 120.871 120.400 0.118 0.000 2.178 48 D HA -0.021 4.546 4.640 -0.122 0.000 0.202 48 D C 2.506 178.870 176.300 0.107 0.000 0.974 48 D CA 0.345 54.401 54.000 0.093 0.000 0.841 48 D CB -0.013 40.828 40.800 0.069 0.000 0.953 48 D HN 0.388 nan 8.370 nan 0.000 0.478 49 I N 0.581 121.230 120.570 0.131 0.000 2.286 49 I HA -0.181 3.916 4.170 -0.122 0.000 0.245 49 I C 2.266 178.493 176.117 0.183 0.000 1.104 49 I CA 1.449 62.844 61.300 0.158 0.000 1.397 49 I CB -0.068 38.048 38.000 0.194 0.000 1.072 49 I HN 0.056 nan 8.210 nan 0.000 0.417 50 T N -3.306 111.370 114.554 0.203 0.000 3.001 50 T HA 0.337 4.614 4.350 -0.122 0.000 0.251 50 T C 1.554 176.335 174.700 0.136 0.000 1.040 50 T CA 0.465 62.687 62.100 0.203 0.000 0.985 50 T CB 0.873 69.890 68.868 0.249 0.000 1.011 50 T HN 0.460 nan 8.240 nan 0.000 0.509 51 G N 1.640 110.513 108.800 0.122 0.000 2.179 51 G HA2 -0.262 3.625 3.960 -0.122 0.000 0.260 51 G HA3 -0.262 3.625 3.960 -0.122 0.000 0.260 51 G C 0.176 175.114 174.900 0.062 0.000 0.977 51 G CA -0.062 45.083 45.100 0.075 0.000 0.641 51 G HN 0.668 nan 8.290 nan 0.000 0.533 52 R N 0.483 121.039 120.500 0.093 0.000 2.582 52 R HA 0.476 4.743 4.340 -0.122 0.000 0.271 52 R C 0.378 176.686 176.300 0.013 0.000 1.078 52 R CA -0.591 55.514 56.100 0.009 0.000 1.127 52 R CB 0.285 30.532 30.300 -0.088 0.000 1.038 52 R HN 0.264 nan 8.270 nan 0.000 0.500 53 N N 2.727 121.394 118.700 -0.056 0.000 2.401 53 N HA 0.131 4.798 4.740 -0.122 0.000 0.255 53 N C -1.991 173.464 175.510 -0.093 0.000 1.110 53 N CA -2.029 50.997 53.050 -0.039 0.000 0.949 53 N CB 1.091 39.553 38.487 -0.042 0.000 1.110 53 N HN 0.222 nan 8.380 nan 0.000 0.490 54 P HA -0.083 nan 4.420 nan 0.000 0.219 54 P C 0.840 178.121 177.300 -0.031 0.000 1.146 54 P CA 1.194 64.320 63.100 0.044 0.000 0.808 54 P CB 0.435 32.262 31.700 0.212 0.000 0.779 55 K N -0.428 119.958 120.400 -0.024 0.000 2.103 55 K HA -0.136 4.110 4.320 -0.122 0.000 0.204 55 K C 2.060 178.623 176.600 -0.062 0.000 1.052 55 K CA 1.024 57.295 56.287 -0.027 0.000 0.945 55 K CB -0.237 32.256 32.500 -0.012 0.000 0.722 55 K HN -0.089 nan 8.250 nan 0.000 0.443 56 E N -0.146 120.001 120.200 -0.089 0.000 2.230 56 E HA -0.068 4.209 4.350 -0.122 0.000 0.192 56 E C 1.444 177.962 176.600 -0.136 0.000 0.987 56 E CA 0.806 57.149 56.400 -0.095 0.000 0.841 56 E CB 0.147 29.796 29.700 -0.085 0.000 0.783 56 E HN 0.143 nan 8.360 nan 0.000 0.481 57 V N -0.846 118.932 119.914 -0.226 0.000 3.217 57 V HA 0.118 4.165 4.120 -0.122 0.000 0.264 57 V C 1.016 176.998 176.094 -0.186 0.000 1.135 57 V CA -0.102 62.037 62.300 -0.269 0.000 1.142 57 V CB -0.637 30.857 31.823 -0.547 0.000 0.754 57 V HN -0.010 nan 8.190 nan 0.000 0.484 58 I N 2.615 123.105 120.570 -0.133 0.000 2.683 58 I HA 0.397 4.494 4.170 -0.122 0.000 0.286 58 I C 1.630 177.707 176.117 -0.068 0.000 1.175 58 I CA 1.561 62.815 61.300 -0.077 0.000 1.429 58 I CB -0.418 37.556 38.000 -0.042 0.000 1.371 58 I HN 0.531 nan 8.210 nan 0.000 0.569 59 G N 5.707 114.472 108.800 -0.059 0.000 2.217 59 G HA2 -0.235 3.652 3.960 -0.122 0.000 0.246 59 G HA3 -0.235 3.652 3.960 -0.122 0.000 0.246 59 G C 0.527 175.395 174.900 -0.052 0.000 0.990 59 G CA -0.271 44.800 45.100 -0.048 0.000 0.627 59 G HN 0.552 nan 8.290 nan 0.000 0.522 60 K N 0.605 120.963 120.400 -0.070 0.000 2.107 60 K HA 0.303 4.549 4.320 -0.122 0.000 0.251 60 K C 0.071 176.628 176.600 -0.071 0.000 1.012 60 K CA -0.618 55.624 56.287 -0.075 0.000 0.920 60 K CB 0.539 32.980 32.500 -0.098 0.000 1.033 60 K HN 0.176 nan 8.250 nan 0.000 0.478 61 N N 1.927 120.582 118.700 -0.075 0.000 2.422 61 N HA -0.011 4.655 4.740 -0.122 0.000 0.264 61 N C 0.321 175.749 175.510 -0.137 0.000 1.063 61 N CA 0.001 53.006 53.050 -0.075 0.000 0.959 61 N CB 0.470 38.928 38.487 -0.049 0.000 1.087 61 N HN 0.476 nan 8.380 nan 0.000 0.483 62 F N 4.770 124.482 119.950 -0.395 0.000 2.084 62 F HA -0.068 4.388 4.527 -0.118 0.000 0.296 62 F C 1.122 176.546 175.800 -0.627 0.000 1.111 62 F CA 1.516 59.157 58.000 -0.599 0.000 1.224 62 F CB -0.134 38.313 39.000 -0.923 0.000 0.991 62 F HN 0.503 nan 8.300 nan 0.000 0.471 63 F N 0.241 120.031 119.950 -0.267 0.000 2.293 63 F HA -0.014 4.441 4.527 -0.119 0.000 0.297 63 F C 2.138 177.738 175.800 -0.334 0.000 1.089 63 F CA 0.839 58.609 58.000 -0.383 0.000 1.377 63 F CB -0.607 38.247 39.000 -0.243 0.000 1.051 63 F HN -0.161 nan 8.300 nan 0.000 0.511 64 K N -0.643 119.698 120.400 -0.098 0.000 2.284 64 K HA 0.011 4.258 4.320 -0.122 0.000 0.198 64 K C 1.312 177.803 176.600 -0.181 0.000 1.048 64 K CA 0.908 57.125 56.287 -0.117 0.000 0.987 64 K CB -0.057 32.408 32.500 -0.059 0.000 0.800 64 K HN 0.207 nan 8.250 nan 0.000 0.486 65 D N -0.208 120.071 120.400 -0.203 0.000 2.995 65 D HA -0.002 4.565 4.640 -0.122 0.000 0.289 65 D C 1.770 177.951 176.300 -0.198 0.000 1.116 65 D CA 0.413 54.311 54.000 -0.170 0.000 0.994 65 D CB 0.248 40.978 40.800 -0.116 0.000 1.209 65 D HN -0.209 nan 8.370 nan 0.000 0.458 66 V N 0.778 120.535 119.914 -0.261 0.000 2.407 66 V HA 0.204 4.251 4.120 -0.122 0.000 0.245 66 V C 1.366 177.247 176.094 -0.357 0.000 1.041 66 V CA 1.535 63.685 62.300 -0.250 0.000 1.040 66 V CB -0.188 31.491 31.823 -0.240 0.000 0.671 66 V HN 0.381 nan 8.190 nan 0.000 0.455 67 A N 0.016 122.422 122.820 -0.689 0.000 3.253 67 A HA 0.486 4.733 4.320 -0.122 0.000 0.290 67 A C -1.408 175.785 177.584 -0.652 0.000 0.950 67 A CA -0.717 50.830 52.037 -0.817 0.000 0.986 67 A CB 0.211 18.208 19.000 -1.672 0.000 1.104 67 A HN 0.334 nan 8.150 nan 0.000 0.481 68 P HA -0.134 nan 4.420 nan 0.000 0.222 68 P C 1.614 178.750 177.300 -0.274 0.000 1.147 68 P CA 1.500 64.341 63.100 -0.431 0.000 0.790 68 P CB -0.451 30.897 31.700 -0.587 0.000 0.780 69 C N -1.245 117.936 119.300 -0.199 0.000 2.449 69 C HA 0.031 4.417 4.460 -0.122 0.000 0.283 69 C C 2.387 177.481 174.990 0.173 0.000 1.453 69 C CA 1.097 60.134 59.018 0.032 0.000 1.779 69 C CB -2.442 25.391 27.740 0.154 0.000 1.779 69 C HN 0.338 nan 8.230 nan 0.000 0.546 70 T N -3.832 110.676 114.554 -0.077 0.000 3.107 70 T HA 0.077 4.354 4.350 -0.122 0.000 0.249 70 T C 0.220 174.858 174.700 -0.103 0.000 1.096 70 T CA 0.476 62.438 62.100 -0.230 0.000 1.012 70 T CB -0.538 67.769 68.868 -0.935 0.000 0.977 70 T HN 0.424 nan 8.240 nan 0.000 0.527 71 D N 3.217 123.586 120.400 -0.053 0.000 2.551 71 D HA 0.318 4.885 4.640 -0.122 0.000 0.223 71 D C -0.413 175.881 176.300 -0.010 0.000 1.144 71 D CA -0.031 53.937 54.000 -0.053 0.000 1.025 71 D CB -0.216 40.544 40.800 -0.066 0.000 1.085 71 D HN 0.574 nan 8.370 nan 0.000 0.506 72 S N 1.336 117.048 115.700 0.021 0.000 2.537 72 S HA 0.493 4.890 4.470 -0.122 0.000 0.270 72 S C -2.327 172.296 174.600 0.039 0.000 1.142 72 S CA -1.213 57.028 58.200 0.068 0.000 0.870 72 S CB 2.249 65.561 63.200 0.186 0.000 1.112 72 S HN -0.117 nan 8.310 nan 0.000 0.466 73 P HA -0.179 nan 4.420 nan 0.000 0.216 73 P C 1.364 178.660 177.300 -0.008 0.000 1.150 73 P CA 1.556 64.655 63.100 -0.003 0.000 0.843 73 P CB 0.015 31.715 31.700 -0.001 0.000 0.787 74 E N -2.232 117.978 120.200 0.017 0.000 2.482 74 E HA -0.102 4.175 4.350 -0.122 0.000 0.196 74 E C 1.163 177.657 176.600 -0.176 0.000 1.047 74 E CA 0.778 57.133 56.400 -0.074 0.000 0.869 74 E CB -0.476 29.209 29.700 -0.025 0.000 0.836 74 E HN 0.238 nan 8.360 nan 0.000 0.520 75 F N 2.045 121.873 119.950 -0.203 0.000 2.129 75 F HA 0.116 4.568 4.527 -0.126 0.000 0.234 75 F C 2.402 178.105 175.800 -0.161 0.000 1.092 75 F CA 0.859 58.732 58.000 -0.211 0.000 1.242 75 F CB -0.483 38.368 39.000 -0.249 0.000 1.604 75 F HN -0.002 nan 8.300 nan 0.000 0.527 76 S N 0.368 116.043 115.700 -0.042 0.000 2.400 76 S HA -0.062 4.335 4.470 -0.122 0.000 0.232 76 S C 2.224 176.667 174.600 -0.261 0.000 1.025 76 S CA 1.322 59.135 58.200 -0.645 0.000 0.993 76 S CB -1.502 61.156 63.200 -0.904 0.000 0.808 76 S HN 0.517 nan 8.310 nan 0.000 0.478 77 G N 1.860 110.593 108.800 -0.113 0.000 2.421 77 G HA2 -0.140 3.747 3.960 -0.122 0.000 0.216 77 G HA3 -0.140 3.747 3.960 -0.122 0.000 0.216 77 G C 1.536 176.413 174.900 -0.038 0.000 1.171 77 G CA 0.770 45.830 45.100 -0.067 0.000 0.775 77 G HN 0.562 nan 8.290 nan 0.000 0.543 78 K N -0.565 119.824 120.400 -0.018 0.000 2.063 78 K HA -0.083 4.164 4.320 -0.122 0.000 0.208 78 K C 2.142 178.766 176.600 0.041 0.000 1.048 78 K CA 1.178 57.464 56.287 -0.001 0.000 0.928 78 K CB -0.328 32.158 32.500 -0.023 0.000 0.713 78 K HN 0.341 nan 8.250 nan 0.000 0.442 79 F N 2.375 122.279 119.950 -0.076 0.000 2.069 79 F HA -0.250 4.203 4.527 -0.123 0.000 0.298 79 F C 1.943 177.640 175.800 -0.173 0.000 1.113 79 F CA 1.692 59.632 58.000 -0.100 0.000 1.214 79 F CB -0.001 38.922 39.000 -0.130 0.000 0.978 79 F HN -0.150 nan 8.300 nan 0.000 0.474 80 K N -0.067 120.295 120.400 -0.064 0.000 2.097 80 K HA -0.234 4.013 4.320 -0.122 0.000 0.206 80 K C 2.130 178.622 176.600 -0.181 0.000 1.049 80 K CA 1.682 57.876 56.287 -0.155 0.000 0.933 80 K CB -0.358 32.107 32.500 -0.058 0.000 0.717 80 K HN 0.445 nan 8.250 nan 0.000 0.442 81 E N 0.239 120.368 120.200 -0.118 0.000 2.077 81 E HA -0.150 4.127 4.350 -0.122 0.000 0.193 81 E C 2.058 178.594 176.600 -0.108 0.000 0.989 81 E CA 1.257 57.603 56.400 -0.090 0.000 0.800 81 E CB -0.092 29.577 29.700 -0.051 0.000 0.746 81 E HN 0.383 nan 8.360 nan 0.000 0.452 82 G N 0.312 109.027 108.800 -0.141 0.000 2.408 82 G HA2 -0.199 3.688 3.960 -0.122 0.000 0.217 82 G HA3 -0.199 3.688 3.960 -0.122 0.000 0.217 82 G C 1.634 176.428 174.900 -0.176 0.000 1.150 82 G CA 0.776 45.806 45.100 -0.117 0.000 0.776 82 G HN 0.218 nan 8.290 nan 0.000 0.542 83 V N 1.565 121.221 119.914 -0.429 0.000 2.295 83 V HA -0.161 3.885 4.120 -0.122 0.000 0.246 83 V C 3.321 179.330 176.094 -0.142 0.000 1.049 83 V CA 2.111 64.166 62.300 -0.408 0.000 1.024 83 V CB -0.850 30.558 31.823 -0.692 0.000 0.648 83 V HN 0.463 nan 8.190 nan 0.000 0.447 84 A N 0.446 123.185 122.820 -0.135 0.000 1.930 84 A HA -0.173 4.074 4.320 -0.122 0.000 0.217 84 A C 2.440 180.004 177.584 -0.033 0.000 1.175 84 A CA 2.179 54.177 52.037 -0.066 0.000 0.627 84 A CB -0.564 18.398 19.000 -0.063 0.000 0.815 84 A HN 0.689 nan 8.150 nan 0.000 0.443 85 S N -2.246 113.434 115.700 -0.032 0.000 2.524 85 S HA 0.370 4.767 4.470 -0.122 0.000 0.216 85 S C 1.479 176.086 174.600 0.012 0.000 0.987 85 S CA 1.117 59.312 58.200 -0.008 0.000 0.909 85 S CB -0.209 62.986 63.200 -0.008 0.000 0.781 85 S HN 1.910 nan 8.310 nan 0.000 0.521 86 G N 1.668 110.484 108.800 0.027 0.000 2.155 86 G HA2 -0.231 3.656 3.960 -0.122 0.000 0.257 86 G HA3 -0.231 3.656 3.960 -0.122 0.000 0.257 86 G C -0.268 174.669 174.900 0.062 0.000 0.983 86 G CA 0.198 45.333 45.100 0.058 0.000 0.676 86 G HN 0.575 nan 8.290 nan 0.000 0.528 87 N N -0.246 118.486 118.700 0.053 0.000 2.483 87 N HA 0.604 5.271 4.740 -0.122 0.000 0.267 87 N C -1.251 174.303 175.510 0.072 0.000 0.998 87 N CA -0.293 52.792 53.050 0.057 0.000 0.918 87 N CB 1.970 40.481 38.487 0.040 0.000 1.215 87 N HN 0.308 nan 8.380 nan 0.000 0.500 88 L N 2.706 123.994 121.223 0.108 0.000 2.580 88 L HA 0.430 4.697 4.340 -0.122 0.000 0.266 88 L C -1.445 175.524 176.870 0.165 0.000 0.955 88 L CA -0.202 54.719 54.840 0.135 0.000 0.886 88 L CB 1.308 43.463 42.059 0.160 0.000 1.263 88 L HN 0.580 nan 8.230 nan 0.000 0.406 89 N N 2.578 121.381 118.700 0.172 0.000 2.875 89 N HA 0.483 5.150 4.740 -0.122 0.000 0.253 89 N C -1.767 173.883 175.510 0.234 0.000 1.296 89 N CA -0.096 53.088 53.050 0.224 0.000 0.816 89 N CB 1.009 39.613 38.487 0.194 0.000 1.504 89 N HN 0.593 nan 8.380 nan 0.000 0.582 90 T N 2.561 117.298 114.554 0.305 0.000 2.923 90 T HA 0.585 4.862 4.350 -0.122 0.000 0.311 90 T C -1.424 173.457 174.700 0.302 0.000 1.183 90 T CA -0.333 61.927 62.100 0.267 0.000 1.020 90 T CB 1.293 70.316 68.868 0.257 0.000 1.165 90 T HN 0.288 nan 8.240 nan 0.000 0.482 91 M N 4.310 124.019 119.600 0.181 0.000 2.464 91 M HA 0.761 5.168 4.480 -0.122 0.000 0.308 91 M C -1.408 174.973 176.300 0.135 0.000 1.127 91 M CA -0.758 54.557 55.300 0.025 0.000 0.913 91 M CB 2.002 34.526 32.600 -0.127 0.000 1.689 91 M HN 0.693 nan 8.290 nan 0.000 0.445 92 F N -1.473 118.468 119.950 -0.015 0.000 2.719 92 F HA 0.609 5.066 4.527 -0.116 0.000 0.309 92 F C -1.104 174.712 175.800 0.026 0.000 1.138 92 F CA -1.213 56.789 58.000 0.003 0.000 0.943 92 F CB 0.913 39.919 39.000 0.010 0.000 1.304 92 F HN 0.440 nan 8.300 nan 0.000 0.445 93 E N 0.754 121.085 120.200 0.219 0.000 2.319 93 E HA 0.495 4.772 4.350 -0.122 0.000 0.268 93 E C -1.821 175.010 176.600 0.386 0.000 1.050 93 E CA -0.596 55.897 56.400 0.154 0.000 0.878 93 E CB 1.720 31.474 29.700 0.090 0.000 1.066 93 E HN 0.616 nan 8.360 nan 0.000 0.406 94 Y N -0.446 119.903 120.300 0.081 0.000 2.638 94 Y HA 0.251 4.727 4.550 -0.122 0.000 0.335 94 Y C -1.024 174.900 175.900 0.039 0.000 1.155 94 Y CA -0.580 57.633 58.100 0.188 0.000 1.046 94 Y CB 2.277 40.995 38.460 0.429 0.000 1.303 94 Y HN 0.362 nan 8.280 nan 0.000 0.460 95 T N 4.308 118.834 114.554 -0.047 0.000 2.779 95 T HA 0.473 4.750 4.350 -0.122 0.000 0.280 95 T C -1.424 173.505 174.700 0.382 0.000 0.987 95 T CA -0.327 61.805 62.100 0.053 0.000 0.966 95 T CB 0.081 68.942 68.868 -0.010 0.000 0.933 95 T HN 0.218 nan 8.240 nan 0.000 0.442 96 F N 4.066 124.160 119.950 0.240 0.000 2.405 96 F HA 0.384 4.834 4.527 -0.128 0.000 0.355 96 F C 1.006 176.899 175.800 0.156 0.000 1.121 96 F CA -1.860 56.285 58.000 0.241 0.000 1.112 96 F CB 1.166 40.310 39.000 0.240 0.000 1.126 96 F HN 0.602 nan 8.300 nan 0.000 0.481 97 D N 0.960 121.554 120.400 0.324 0.000 2.615 97 D HA -0.007 4.560 4.640 -0.122 0.000 0.274 97 D C -0.828 175.588 176.300 0.194 0.000 1.512 97 D CA -0.102 54.023 54.000 0.209 0.000 0.803 97 D CB -1.040 39.854 40.800 0.158 0.000 1.182 97 D HN 0.261 nan 8.370 nan 0.000 0.473 98 Y N 2.517 122.845 120.300 0.047 0.000 2.350 98 Y HA 0.348 4.824 4.550 -0.124 0.000 0.340 98 Y C 0.772 176.668 175.900 -0.006 0.000 1.006 98 Y CA 0.177 58.276 58.100 -0.001 0.000 1.166 98 Y CB 0.609 39.038 38.460 -0.052 0.000 1.168 98 Y HN 0.035 nan 8.280 nan 0.000 0.502 99 Q N 4.256 123.784 119.800 -0.453 0.000 2.494 99 Q HA -0.242 4.025 4.340 -0.122 0.000 0.266 99 Q C -0.929 174.985 176.000 -0.144 0.000 1.053 99 Q CA 1.247 56.816 55.803 -0.391 0.000 1.029 99 Q CB -1.526 26.889 28.738 -0.539 0.000 1.423 99 Q HN 0.796 nan 8.270 nan 0.000 0.516 100 M N -4.545 115.025 119.600 -0.051 0.000 2.732 100 M HA 0.485 4.892 4.480 -0.122 0.000 0.272 100 M C -0.681 175.643 176.300 0.040 0.000 1.203 100 M CA -1.041 54.270 55.300 0.018 0.000 0.841 100 M CB 1.497 34.141 32.600 0.073 0.000 1.685 100 M HN -0.165 nan 8.290 nan 0.000 0.492 101 T N 2.590 117.174 114.554 0.049 0.000 2.928 101 T HA 0.261 4.537 4.350 -0.122 0.000 0.305 101 T C -2.473 172.276 174.700 0.082 0.000 1.035 101 T CA -0.139 61.994 62.100 0.054 0.000 1.145 101 T CB -0.253 68.644 68.868 0.048 0.000 0.963 101 T HN 0.414 nan 8.240 nan 0.000 0.545 102 P HA 0.128 nan 4.420 nan 0.000 0.260 102 P C -0.625 176.728 177.300 0.089 0.000 1.185 102 P CA 0.168 63.324 63.100 0.094 0.000 0.763 102 P CB 0.178 31.917 31.700 0.065 0.000 0.776 103 T N 4.288 118.912 114.554 0.117 0.000 2.840 103 T HA 0.249 4.526 4.350 -0.122 0.000 0.287 103 T C -0.192 174.528 174.700 0.033 0.000 0.991 103 T CA -0.898 61.254 62.100 0.086 0.000 0.964 103 T CB 0.963 69.907 68.868 0.126 0.000 0.954 103 T HN 0.155 nan 8.240 nan 0.000 0.438 104 K N 2.693 123.095 120.400 0.003 0.000 2.379 104 K HA 0.483 4.730 4.320 -0.122 0.000 0.284 104 K C 0.174 176.728 176.600 -0.077 0.000 1.044 104 K CA -0.454 55.813 56.287 -0.032 0.000 0.974 104 K CB 0.581 33.074 32.500 -0.012 0.000 0.962 104 K HN 0.475 nan 8.250 nan 0.000 0.474 105 V N -0.412 119.410 119.914 -0.153 0.000 3.102 105 V HA 0.524 4.571 4.120 -0.122 0.000 0.312 105 V C -0.875 175.133 176.094 -0.143 0.000 1.135 105 V CA -1.183 61.001 62.300 -0.193 0.000 1.022 105 V CB 1.947 33.503 31.823 -0.445 0.000 1.056 105 V HN 0.683 nan 8.190 nan 0.000 0.436 106 K N 1.403 121.727 120.400 -0.126 0.000 2.206 106 K HA 0.777 5.024 4.320 -0.122 0.000 0.264 106 K C -1.572 174.915 176.600 -0.188 0.000 0.967 106 K CA -0.563 55.640 56.287 -0.140 0.000 0.844 106 K CB 1.942 34.380 32.500 -0.104 0.000 1.099 106 K HN 0.733 nan 8.250 nan 0.000 0.441 107 V N 3.858 123.549 119.914 -0.372 0.000 2.555 107 V HA 0.282 4.328 4.120 -0.122 0.000 0.302 107 V C -0.673 175.191 176.094 -0.383 0.000 1.038 107 V CA -0.840 61.194 62.300 -0.443 0.000 0.887 107 V CB 1.490 32.752 31.823 -0.935 0.000 0.991 107 V HN 0.829 nan 8.190 nan 0.000 0.434 108 H N 5.128 124.084 119.070 -0.190 0.000 2.708 108 H HA 0.642 5.124 4.556 -0.124 0.000 0.320 108 H C -0.907 174.469 175.328 0.079 0.000 0.991 108 H CA -0.712 55.311 56.048 -0.040 0.000 1.243 108 H CB 1.393 31.195 29.762 0.067 0.000 1.446 108 H HN 0.686 nan 8.280 nan 0.000 0.502 109 M N 6.618 126.334 119.600 0.194 0.000 2.383 109 M HA 0.357 4.764 4.480 -0.122 0.000 0.325 109 M C -1.787 174.633 176.300 0.201 0.000 1.092 109 M CA -0.497 54.910 55.300 0.178 0.000 0.961 109 M CB 1.218 33.988 32.600 0.284 0.000 1.672 109 M HN 0.705 nan 8.290 nan 0.000 0.438 110 K N 3.059 123.577 120.400 0.197 0.000 2.575 110 K HA 0.413 4.660 4.320 -0.122 0.000 0.279 110 K C -1.876 174.898 176.600 0.290 0.000 0.969 110 K CA -1.169 55.239 56.287 0.201 0.000 0.868 110 K CB 1.742 34.285 32.500 0.070 0.000 1.457 110 K HN 0.643 nan 8.250 nan 0.000 0.426 111 K N 1.239 121.789 120.400 0.249 0.000 2.350 111 K HA 0.320 4.566 4.320 -0.122 0.000 0.279 111 K C -0.127 176.506 176.600 0.055 0.000 1.027 111 K CA -0.137 56.202 56.287 0.087 0.000 0.969 111 K CB 0.922 33.465 32.500 0.072 0.000 0.954 111 K HN 0.706 nan 8.250 nan 0.000 0.474 112 A N 4.162 126.981 122.820 -0.001 0.000 2.466 112 A HA 0.080 4.327 4.320 -0.122 0.000 0.238 112 A C 0.893 178.511 177.584 0.056 0.000 1.074 112 A CA -0.063 52.071 52.037 0.160 0.000 0.774 112 A CB 0.036 19.155 19.000 0.200 0.000 1.015 112 A HN 0.914 nan 8.150 nan 0.000 0.498 113 L N 1.184 122.448 121.223 0.068 0.000 2.599 113 L HA 0.087 4.353 4.340 -0.122 0.000 0.230 113 L C 0.905 177.790 176.870 0.025 0.000 1.141 113 L CA 0.856 55.717 54.840 0.034 0.000 0.877 113 L CB -0.688 41.384 42.059 0.022 0.000 1.009 113 L HN 0.827 nan 8.230 nan 0.000 0.447 114 S N -1.692 114.028 115.700 0.034 0.000 2.570 114 S HA 0.761 5.158 4.470 -0.122 0.000 0.270 114 S C -0.050 174.562 174.600 0.020 0.000 1.149 114 S CA -0.158 58.057 58.200 0.024 0.000 0.837 114 S CB 2.170 65.387 63.200 0.028 0.000 1.124 114 S HN 0.316 nan 8.310 nan 0.000 0.465 115 G N 1.275 110.078 108.800 0.006 0.000 2.598 115 G HA2 -0.034 3.852 3.960 -0.122 0.000 0.244 115 G HA3 -0.034 3.852 3.960 -0.122 0.000 0.244 115 G C -0.798 174.074 174.900 -0.046 0.000 1.302 115 G CA 0.422 45.519 45.100 -0.006 0.000 0.903 115 G HN 1.218 nan 8.290 nan 0.000 0.575 116 D N 0.284 120.645 120.400 -0.065 0.000 2.400 116 D HA 0.565 5.132 4.640 -0.122 0.000 0.272 116 D C 0.191 176.385 176.300 -0.178 0.000 1.220 116 D CA 0.716 54.646 54.000 -0.117 0.000 0.897 116 D CB 0.200 40.977 40.800 -0.039 0.000 1.134 116 D HN 1.185 nan 8.370 nan 0.000 0.507 117 S N 0.592 116.067 115.700 -0.374 0.000 2.643 117 S HA 0.696 5.093 4.470 -0.122 0.000 0.270 117 S C -1.431 172.698 174.600 -0.786 0.000 1.166 117 S CA -0.789 57.169 58.200 -0.404 0.000 0.815 117 S CB 1.241 64.296 63.200 -0.241 0.000 1.139 117 S HN 0.083 nan 8.310 nan 0.000 0.472 118 Y N -1.171 119.061 120.300 -0.113 0.000 2.545 118 Y HA 0.760 5.236 4.550 -0.123 0.000 0.348 118 Y C -1.141 174.596 175.900 -0.271 0.000 1.002 118 Y CA -0.720 57.376 58.100 -0.007 0.000 1.039 118 Y CB 1.505 40.106 38.460 0.234 0.000 1.271 118 Y HN 0.814 nan 8.280 nan 0.000 0.467 119 W N 0.645 121.958 121.300 0.023 0.000 2.915 119 W HA 0.757 5.345 4.660 -0.121 0.000 0.337 119 W C -1.589 174.718 176.519 -0.353 0.000 1.102 119 W CA -0.898 56.255 57.345 -0.319 0.000 1.224 119 W CB 1.931 31.045 29.460 -0.577 0.000 1.416 119 W HN 0.133 nan 8.180 nan 0.000 0.503 120 V N 3.883 123.640 119.914 -0.262 0.000 2.376 120 V HA 0.431 4.478 4.120 -0.122 0.000 0.287 120 V C -0.853 175.063 176.094 -0.296 0.000 1.015 120 V CA -0.869 61.310 62.300 -0.202 0.000 0.834 120 V CB 0.297 32.027 31.823 -0.156 0.000 1.001 120 V HN 0.275 nan 8.190 nan 0.000 0.428 121 F N 3.653 123.688 119.950 0.141 0.000 2.450 121 F HA 0.778 5.222 4.527 -0.138 0.000 0.332 121 F C 0.097 175.973 175.800 0.126 0.000 1.093 121 F CA -0.878 57.227 58.000 0.175 0.000 1.003 121 F CB 2.045 41.112 39.000 0.112 0.000 1.151 121 F HN 0.168 nan 8.300 nan 0.000 0.474 122 V N 2.611 122.741 119.914 0.361 0.000 2.760 122 V HA 0.571 4.618 4.120 -0.122 0.000 0.309 122 V C -0.898 175.313 176.094 0.196 0.000 1.077 122 V CA -1.155 61.278 62.300 0.220 0.000 0.910 122 V CB 2.223 34.214 31.823 0.279 0.000 1.008 122 V HN 0.771 nan 8.190 nan 0.000 0.424 123 K N 3.010 123.459 120.400 0.082 0.000 2.469 123 K HA 0.772 5.019 4.320 -0.122 0.000 0.254 123 K C -0.810 175.801 176.600 0.018 0.000 0.939 123 K CA -1.106 55.225 56.287 0.073 0.000 0.812 123 K CB 2.447 34.973 32.500 0.043 0.000 1.301 123 K HN 0.442 nan 8.250 nan 0.000 0.433 124 R N 0.934 121.454 120.500 0.033 0.000 2.590 124 R HA 0.246 4.513 4.340 -0.122 0.000 0.274 124 R C 0.323 176.621 176.300 -0.004 0.000 1.061 124 R CA -0.369 55.738 56.100 0.011 0.000 1.081 124 R CB 0.779 31.097 30.300 0.030 0.000 0.984 124 R HN 0.609 nan 8.270 nan 0.000 0.448 125 V N 0.000 119.905 119.914 -0.016 0.000 2.409 125 V HA 0.000 4.047 4.120 -0.122 0.000 0.244 125 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 125 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556