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 1n33_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.303 177.300 0.005 0.000 0.000 16 P CA 0.000 63.102 63.100 0.004 0.000 0.000 16 P CB 0.000 31.701 31.700 0.002 0.000 0.000 17 S N -0.315 115.388 115.700 0.005 0.000 2.857 17 S HA -0.114 4.356 4.470 -0.000 0.000 0.268 17 S C 0.485 175.087 174.600 0.004 0.000 1.297 17 S CA 0.893 59.096 58.200 0.006 0.000 1.280 17 S CB -0.988 62.218 63.200 0.010 0.000 1.562 17 S HN 0.389 nan 8.310 nan 0.000 0.661 18 R N 1.752 122.254 120.500 0.002 0.000 4.510 18 R HA 0.193 4.533 4.340 -0.000 0.000 0.170 18 R C 0.330 176.629 176.300 -0.002 0.000 1.906 18 R CA 0.410 56.510 56.100 0.001 0.000 1.492 18 R CB -0.984 29.316 30.300 0.001 0.000 1.383 18 R HN 0.537 nan 8.270 nan 0.000 0.823 19 K N -0.251 120.148 120.400 -0.003 0.000 3.147 19 K HA 0.267 4.587 4.320 -0.000 0.000 0.190 19 K C -0.341 176.252 176.600 -0.011 0.000 1.094 19 K CA 0.211 56.493 56.287 -0.008 0.000 1.024 19 K CB 1.103 33.597 32.500 -0.010 0.000 0.700 19 K HN 0.348 nan 8.250 nan 0.000 0.424 20 A N 1.425 124.242 122.820 -0.006 0.000 6.890 20 A HA -0.258 4.062 4.320 -0.000 0.000 0.242 20 A C -0.880 176.702 177.584 -0.004 0.000 2.184 20 A CA 0.619 52.653 52.037 -0.005 0.000 0.705 20 A CB -0.371 18.621 19.000 -0.013 0.000 0.983 20 A HN 0.335 nan 8.150 nan 0.000 0.384 21 K N -0.746 119.656 120.400 0.002 0.000 2.316 21 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 21 K C 0.823 177.417 176.600 -0.010 0.000 0.934 21 K CA -0.373 55.923 56.287 0.014 0.000 0.802 21 K CB 1.889 34.416 32.500 0.045 0.000 1.171 21 K HN 0.565 nan 8.250 nan 0.000 0.426 22 V N 2.198 122.085 119.914 -0.044 0.000 3.099 22 V HA -0.247 3.873 4.120 -0.000 0.000 0.269 22 V C 1.988 178.017 176.094 -0.107 0.000 1.150 22 V CA 1.725 63.903 62.300 -0.203 0.000 1.165 22 V CB -0.816 30.736 31.823 -0.452 0.000 0.756 22 V HN 0.686 nan 8.190 nan 0.000 0.527 23 K N 1.430 121.887 120.400 0.096 0.000 2.044 23 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 23 K C 2.142 178.818 176.600 0.127 0.000 1.045 23 K CA 1.545 57.955 56.287 0.205 0.000 0.951 23 K CB -0.647 31.972 32.500 0.198 0.000 0.738 23 K HN 0.288 nan 8.250 nan 0.000 0.443 24 A N -0.075 122.786 122.820 0.068 0.000 1.898 24 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 24 A C 1.642 179.237 177.584 0.019 0.000 1.181 24 A CA 1.845 53.909 52.037 0.045 0.000 0.620 24 A CB -1.042 17.975 19.000 0.029 0.000 0.819 24 A HN 0.399 nan 8.150 nan 0.000 0.442 25 T N 0.243 114.787 114.554 -0.017 0.000 3.829 25 T HA 0.378 4.728 4.350 -0.000 0.000 0.251 25 T C -0.254 174.410 174.700 -0.061 0.000 1.030 25 T CA 0.846 62.917 62.100 -0.048 0.000 0.954 25 T CB -1.125 67.692 68.868 -0.085 0.000 1.120 25 T HN 0.368 nan 8.240 nan 0.000 0.633 26 L N -1.361 119.856 121.223 -0.011 0.000 3.076 26 L HA 0.704 5.044 4.340 -0.000 0.000 0.298 26 L C -0.693 176.230 176.870 0.088 0.000 0.928 26 L CA -0.394 54.450 54.840 0.005 0.000 1.047 26 L CB 0.564 42.587 42.059 -0.059 0.000 1.632 26 L HN 0.181 nan 8.230 nan 0.000 0.356 27 G N -0.885 108.006 108.800 0.151 0.000 2.682 27 G HA2 0.481 4.441 3.960 -0.000 0.000 0.303 27 G HA3 0.481 4.441 3.960 -0.000 0.000 0.303 27 G C -1.591 173.486 174.900 0.295 0.000 1.341 27 G CA -0.492 44.718 45.100 0.182 0.000 0.784 27 G HN 0.703 nan 8.290 nan 0.000 0.497 28 E N -0.623 119.682 120.200 0.176 0.000 3.595 28 E HA 0.116 4.466 4.350 -0.000 0.000 0.289 28 E C -0.757 176.003 176.600 0.266 0.000 0.821 28 E CA 1.636 58.113 56.400 0.129 0.000 0.990 28 E CB -0.429 29.312 29.700 0.070 0.000 0.947 28 E HN 0.825 nan 8.360 nan 0.000 0.547 29 F N -0.167 119.804 119.950 0.035 0.000 2.655 29 F HA 0.182 4.709 4.527 -0.000 0.000 0.324 29 F C -1.377 174.440 175.800 0.029 0.000 1.081 29 F CA -1.534 56.489 58.000 0.037 0.000 1.088 29 F CB 0.752 39.791 39.000 0.065 0.000 1.327 29 F HN 0.170 nan 8.300 nan 0.000 0.522 30 D N 4.548 124.971 120.400 0.039 0.000 2.382 30 D HA 0.228 4.868 4.640 -0.000 0.000 0.259 30 D C 0.895 177.219 176.300 0.040 0.000 1.224 30 D CA 0.180 54.154 54.000 -0.044 0.000 0.894 30 D CB 1.027 41.836 40.800 0.016 0.000 1.127 30 D HN 0.692 nan 8.370 nan 0.000 0.487 31 L N 3.785 124.936 121.223 -0.119 0.000 1.955 31 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 31 L C 2.523 179.441 176.870 0.079 0.000 1.072 31 L CA 1.074 55.932 54.840 0.029 0.000 0.755 31 L CB -0.441 41.562 42.059 -0.092 0.000 0.888 31 L HN 0.520 nan 8.230 nan 0.000 0.432 32 R N 0.350 120.869 120.500 0.033 0.000 2.294 32 R HA -0.219 4.121 4.340 -0.000 0.000 0.250 32 R C 0.475 176.855 176.300 0.134 0.000 1.181 32 R CA 1.031 57.173 56.100 0.070 0.000 1.016 32 R CB -0.402 29.925 30.300 0.045 0.000 0.869 32 R HN 0.233 nan 8.270 nan 0.000 0.476 33 D N 0.503 120.966 120.400 0.105 0.000 2.398 33 D HA -0.120 4.520 4.640 -0.000 0.000 0.250 33 D C 0.297 176.629 176.300 0.053 0.000 1.287 33 D CA -0.157 53.872 54.000 0.049 0.000 0.992 33 D CB 0.051 40.871 40.800 0.034 0.000 1.071 33 D HN 0.373 nan 8.370 nan 0.000 0.514 34 Y N 1.744 122.066 120.300 0.037 0.000 2.519 34 Y HA 0.244 4.794 4.550 -0.000 0.000 0.311 34 Y C 1.192 177.112 175.900 0.033 0.000 1.207 34 Y CA -0.041 58.078 58.100 0.031 0.000 1.289 34 Y CB 0.065 38.537 38.460 0.021 0.000 1.059 34 Y HN 0.169 nan 8.280 nan 0.000 0.507 35 R N 0.576 120.872 120.500 -0.340 0.000 2.437 35 R HA 0.097 4.437 4.340 -0.000 0.000 0.257 35 R C 0.060 176.308 176.300 -0.087 0.000 0.927 35 R CA 0.021 55.980 56.100 -0.235 0.000 1.078 35 R CB 0.147 30.220 30.300 -0.377 0.000 1.161 35 R HN 0.377 nan 8.270 nan 0.000 0.529 36 N N 1.517 120.190 118.700 -0.046 0.000 3.229 36 N HA 0.042 4.782 4.740 -0.000 0.000 0.275 36 N C 0.998 176.511 175.510 0.006 0.000 1.225 36 N CA -0.285 52.757 53.050 -0.014 0.000 1.119 36 N CB 0.625 39.112 38.487 0.001 0.000 1.392 36 N HN -0.148 nan 8.380 nan 0.000 0.520 37 V N 1.830 121.750 119.914 0.010 0.000 2.223 37 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 37 V C 2.137 178.232 176.094 0.001 0.000 1.061 37 V CA 1.720 64.031 62.300 0.018 0.000 1.035 37 V CB -0.540 31.293 31.823 0.017 0.000 0.653 37 V HN 0.618 nan 8.190 nan 0.000 0.454 38 E N -0.696 119.496 120.200 -0.014 0.000 2.271 38 E HA -0.264 4.086 4.350 -0.000 0.000 0.209 38 E C 2.023 178.585 176.600 -0.063 0.000 1.046 38 E CA 1.872 58.252 56.400 -0.034 0.000 0.840 38 E CB -0.639 29.041 29.700 -0.033 0.000 0.738 38 E HN 0.565 nan 8.360 nan 0.000 0.470 39 V N -0.022 119.853 119.914 -0.064 0.000 2.672 39 V HA -0.047 4.073 4.120 -0.000 0.000 0.242 39 V C 2.183 178.248 176.094 -0.048 0.000 1.059 39 V CA 0.479 62.701 62.300 -0.130 0.000 1.081 39 V CB -0.036 31.670 31.823 -0.195 0.000 0.752 39 V HN 0.149 nan 8.190 nan 0.000 0.472 40 L N -0.070 121.185 121.223 0.054 0.000 2.042 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 40 L C 2.615 179.574 176.870 0.149 0.000 1.076 40 L CA 2.011 56.956 54.840 0.174 0.000 0.749 40 L CB -0.933 41.193 42.059 0.112 0.000 0.893 40 L HN 0.289 nan 8.230 nan 0.000 0.432 41 K N 0.222 120.648 120.400 0.043 0.000 2.044 41 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 41 K C 2.237 178.812 176.600 -0.041 0.000 1.049 41 K CA 1.638 57.931 56.287 0.009 0.000 0.927 41 K CB -0.295 32.196 32.500 -0.015 0.000 0.713 41 K HN 0.198 nan 8.250 nan 0.000 0.443 42 R N 0.314 120.728 120.500 -0.143 0.000 2.170 42 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 42 R C 1.358 177.449 176.300 -0.348 0.000 1.145 42 R CA 1.378 57.301 56.100 -0.295 0.000 0.984 42 R CB -0.163 29.852 30.300 -0.475 0.000 0.869 42 R HN 0.133 nan 8.270 nan 0.000 0.455 43 F N 0.238 120.152 119.950 -0.060 0.000 2.731 43 F HA 0.185 4.712 4.527 -0.000 0.000 0.304 43 F C 0.163 175.948 175.800 -0.025 0.000 1.133 43 F CA -0.016 57.963 58.000 -0.035 0.000 1.380 43 F CB 0.329 39.315 39.000 -0.023 0.000 1.079 43 F HN -0.092 nan 8.300 nan 0.000 0.550 44 L N -0.311 120.961 121.223 0.082 0.000 2.334 44 L HA 0.368 4.708 4.340 -0.000 0.000 0.276 44 L C 0.685 177.566 176.870 0.018 0.000 1.014 44 L CA -1.049 53.821 54.840 0.050 0.000 0.815 44 L CB 1.702 43.781 42.059 0.034 0.000 1.268 44 L HN 0.012 nan 8.230 nan 0.000 0.428 45 S N 0.654 116.365 115.700 0.018 0.000 2.589 45 S HA -0.060 4.410 4.470 -0.000 0.000 0.256 45 S C 1.160 175.761 174.600 0.002 0.000 1.383 45 S CA -0.067 58.139 58.200 0.009 0.000 0.983 45 S CB 0.395 63.601 63.200 0.011 0.000 0.908 45 S HN 0.785 nan 8.310 nan 0.000 0.572 46 E N 0.389 120.589 120.200 -0.001 0.000 2.267 46 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 46 E C 0.669 177.272 176.600 0.004 0.000 0.998 46 E CA 1.426 57.824 56.400 -0.003 0.000 0.830 46 E CB -1.117 28.581 29.700 -0.003 0.000 0.751 46 E HN 0.641 nan 8.360 nan 0.000 0.491 47 T N -0.229 114.330 114.554 0.008 0.000 2.990 47 T HA 0.457 4.807 4.350 -0.000 0.000 0.296 47 T C 1.319 176.029 174.700 0.018 0.000 1.189 47 T CA 0.030 62.139 62.100 0.015 0.000 0.938 47 T CB 0.603 69.480 68.868 0.016 0.000 1.994 47 T HN 0.252 nan 8.240 nan 0.000 0.584 48 G N -0.301 108.513 108.800 0.023 0.000 2.719 48 G HA2 0.111 4.071 3.960 -0.000 0.000 0.211 48 G HA3 0.111 4.071 3.960 -0.000 0.000 0.211 48 G C 0.255 175.154 174.900 -0.001 0.000 1.140 48 G CA -0.150 44.962 45.100 0.020 0.000 0.790 48 G HN 0.409 nan 8.290 nan 0.000 0.529 49 K N 0.735 121.136 120.400 0.002 0.000 2.489 49 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 49 K C -0.067 176.534 176.600 0.001 0.000 1.000 49 K CA -0.002 56.281 56.287 -0.007 0.000 1.012 49 K CB 1.212 33.714 32.500 0.003 0.000 0.903 49 K HN 0.115 nan 8.250 nan 0.000 0.485 50 I N 4.388 124.954 120.570 -0.007 0.000 2.618 50 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 50 I C 0.669 176.807 176.117 0.034 0.000 1.146 50 I CA -0.066 61.244 61.300 0.017 0.000 1.425 50 I CB 0.159 38.157 38.000 -0.003 0.000 1.383 50 I HN 0.328 nan 8.210 nan 0.000 0.562 51 L N 7.911 129.175 121.223 0.067 0.000 2.499 51 L HA 0.108 4.448 4.340 -0.000 0.000 0.281 51 L C -2.031 174.874 176.870 0.059 0.000 1.234 51 L CA -1.260 53.620 54.840 0.067 0.000 0.839 51 L CB -0.459 41.658 42.059 0.097 0.000 1.104 51 L HN 0.367 nan 8.230 nan 0.000 0.500 52 P HA 0.169 nan 4.420 nan 0.000 0.277 52 P C 0.176 177.506 177.300 0.050 0.000 1.276 52 P CA -0.576 62.545 63.100 0.036 0.000 0.788 52 P CB 0.605 32.321 31.700 0.026 0.000 1.114 53 R N 0.622 121.145 120.500 0.039 0.000 2.062 53 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 53 R C 1.500 177.830 176.300 0.050 0.000 1.125 53 R CA 1.137 57.265 56.100 0.046 0.000 0.966 53 R CB -0.281 30.037 30.300 0.029 0.000 0.861 53 R HN 0.353 nan 8.270 nan 0.000 0.433 54 R N 0.538 121.060 120.500 0.036 0.000 2.387 54 R HA 0.004 4.343 4.340 -0.000 0.000 0.203 54 R C 0.889 177.210 176.300 0.035 0.000 1.121 54 R CA 0.670 56.789 56.100 0.032 0.000 1.129 54 R CB -0.178 30.136 30.300 0.022 0.000 0.905 54 R HN 0.068 nan 8.270 nan 0.000 0.477 55 R N -0.980 119.549 120.500 0.048 0.000 2.556 55 R HA 0.126 4.466 4.340 -0.000 0.000 0.276 55 R C 0.285 176.626 176.300 0.069 0.000 0.931 55 R CA 1.064 57.191 56.100 0.045 0.000 1.061 55 R CB 0.822 31.145 30.300 0.039 0.000 1.432 55 R HN 0.467 nan 8.270 nan 0.000 0.547 56 T N -2.869 111.752 114.554 0.113 0.000 3.091 56 T HA 0.163 4.513 4.350 -0.000 0.000 0.277 56 T C 1.042 175.847 174.700 0.176 0.000 0.996 56 T CA 0.240 62.462 62.100 0.203 0.000 0.897 56 T CB 0.842 69.912 68.868 0.336 0.000 1.109 56 T HN 0.210 nan 8.240 nan 0.000 0.534 57 G N 2.969 111.831 108.800 0.104 0.000 2.098 57 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.252 57 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.252 57 G C 0.004 174.958 174.900 0.089 0.000 0.785 57 G CA 1.136 46.283 45.100 0.079 0.000 1.123 57 G HN 1.055 nan 8.290 nan 0.000 0.375 58 L N -2.082 119.190 121.223 0.082 0.000 2.403 58 L HA 0.887 5.227 4.340 -0.000 0.000 0.253 58 L C 0.441 177.328 176.870 0.028 0.000 1.045 58 L CA -0.943 53.936 54.840 0.065 0.000 0.845 58 L CB 1.265 43.380 42.059 0.093 0.000 1.447 58 L HN 0.155 nan 8.230 nan 0.000 0.411 59 S N 0.256 115.962 115.700 0.010 0.000 2.599 59 S HA 0.056 4.526 4.470 -0.000 0.000 0.303 59 S C 1.433 176.026 174.600 -0.011 0.000 1.267 59 S CA 0.617 58.814 58.200 -0.005 0.000 1.055 59 S CB 0.486 63.674 63.200 -0.019 0.000 0.790 59 S HN 1.028 nan 8.310 nan 0.000 0.500 60 G N 4.357 113.152 108.800 -0.008 0.000 2.475 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 60 G C 1.329 176.217 174.900 -0.019 0.000 1.125 60 G CA 1.200 46.293 45.100 -0.010 0.000 0.755 60 G HN 0.784 nan 8.290 nan 0.000 0.565 61 K N 0.299 120.685 120.400 -0.023 0.000 1.991 61 K HA -0.019 4.301 4.320 -0.000 0.000 0.208 61 K C 2.384 178.959 176.600 -0.042 0.000 1.038 61 K CA 1.093 57.362 56.287 -0.030 0.000 0.943 61 K CB -0.254 32.228 32.500 -0.030 0.000 0.736 61 K HN 0.346 nan 8.250 nan 0.000 0.440 62 E N 0.568 120.738 120.200 -0.049 0.000 2.082 62 E HA -0.368 3.982 4.350 -0.000 0.000 0.215 62 E C 2.122 178.673 176.600 -0.082 0.000 1.048 62 E CA 2.214 58.571 56.400 -0.071 0.000 0.869 62 E CB -0.268 29.392 29.700 -0.066 0.000 0.773 62 E HN 0.313 nan 8.360 nan 0.000 0.466 63 Q N 1.086 120.847 119.800 -0.066 0.000 2.118 63 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 63 Q C 2.059 178.017 176.000 -0.069 0.000 0.998 63 Q CA 2.480 58.241 55.803 -0.070 0.000 0.872 63 Q CB -0.279 28.442 28.738 -0.030 0.000 0.925 63 Q HN 0.222 nan 8.270 nan 0.000 0.414 64 R N -0.543 119.927 120.500 -0.050 0.000 2.120 64 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 64 R C 2.035 178.307 176.300 -0.048 0.000 1.123 64 R CA 1.548 57.622 56.100 -0.043 0.000 0.975 64 R CB -0.241 30.040 30.300 -0.032 0.000 0.866 64 R HN 0.476 nan 8.270 nan 0.000 0.446 65 I N 0.643 121.180 120.570 -0.056 0.000 2.235 65 I HA -0.211 3.958 4.170 -0.000 0.000 0.241 65 I C 2.461 178.544 176.117 -0.057 0.000 1.085 65 I CA 0.718 61.988 61.300 -0.051 0.000 1.378 65 I CB -0.451 37.517 38.000 -0.052 0.000 1.076 65 I HN 0.247 nan 8.210 nan 0.000 0.415 66 L N 1.605 122.774 121.223 -0.089 0.000 2.021 66 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 66 L C 2.769 179.592 176.870 -0.079 0.000 1.074 66 L CA 2.092 56.866 54.840 -0.110 0.000 0.760 66 L CB -0.469 41.441 42.059 -0.249 0.000 0.889 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 A N 0.273 123.047 122.820 -0.078 0.000 1.870 67 A HA -0.381 3.939 4.320 -0.000 0.000 0.219 67 A C 2.412 179.965 177.584 -0.053 0.000 1.224 67 A CA 2.703 54.704 52.037 -0.060 0.000 0.650 67 A CB -0.952 18.017 19.000 -0.052 0.000 0.836 67 A HN 0.584 nan 8.150 nan 0.000 0.454 68 K N -1.566 118.806 120.400 -0.047 0.000 2.209 68 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 68 K C 2.105 178.682 176.600 -0.038 0.000 1.048 68 K CA 1.635 57.895 56.287 -0.045 0.000 0.940 68 K CB -0.238 32.237 32.500 -0.041 0.000 0.729 68 K HN 0.587 nan 8.250 nan 0.000 0.451 69 T N 1.204 115.748 114.554 -0.016 0.000 2.668 69 T HA -0.094 4.256 4.350 -0.000 0.000 0.262 69 T C 1.751 176.472 174.700 0.035 0.000 1.045 69 T CA 1.384 63.504 62.100 0.033 0.000 1.152 69 T CB -0.166 68.739 68.868 0.063 0.000 0.864 69 T HN 0.132 nan 8.240 nan 0.000 0.419 70 I N 1.148 121.723 120.570 0.009 0.000 2.074 70 I HA -0.312 3.858 4.170 -0.000 0.000 0.238 70 I C 2.448 178.547 176.117 -0.031 0.000 1.037 70 I CA 1.649 62.949 61.300 0.000 0.000 1.301 70 I CB -0.445 37.539 38.000 -0.026 0.000 1.016 70 I HN 0.252 nan 8.210 nan 0.000 0.400 71 K N 0.201 120.559 120.400 -0.070 0.000 2.374 71 K HA -0.231 4.089 4.320 -0.000 0.000 0.202 71 K C 2.072 178.639 176.600 -0.055 0.000 1.044 71 K CA 1.230 57.456 56.287 -0.101 0.000 0.933 71 K CB -0.227 32.219 32.500 -0.090 0.000 0.745 71 K HN 0.448 nan 8.250 nan 0.000 0.474 72 R N -0.035 120.444 120.500 -0.034 0.000 2.064 72 R HA 0.066 4.406 4.340 -0.000 0.000 0.221 72 R C 2.483 178.815 176.300 0.053 0.000 1.136 72 R CA 0.786 56.861 56.100 -0.042 0.000 0.980 72 R CB -0.348 29.851 30.300 -0.168 0.000 0.876 72 R HN 0.117 nan 8.270 nan 0.000 0.437 73 A N 1.792 124.679 122.820 0.110 0.000 1.927 73 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 73 A C 2.115 179.769 177.584 0.116 0.000 1.185 73 A CA 1.693 53.814 52.037 0.139 0.000 0.639 73 A CB -0.556 18.512 19.000 0.115 0.000 0.820 73 A HN 0.241 nan 8.150 nan 0.000 0.451 74 R N -0.775 119.773 120.500 0.081 0.000 2.103 74 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 74 R C 2.071 178.551 176.300 0.299 0.000 1.142 74 R CA 1.774 57.965 56.100 0.153 0.000 0.960 74 R CB -0.475 29.761 30.300 -0.108 0.000 0.858 74 R HN 0.614 nan 8.270 nan 0.000 0.439 75 I N 0.658 121.352 120.570 0.207 0.000 2.202 75 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 75 I C 2.196 178.384 176.117 0.117 0.000 1.091 75 I CA 1.194 62.600 61.300 0.177 0.000 1.368 75 I CB -0.241 37.822 38.000 0.105 0.000 1.058 75 I HN 0.191 nan 8.210 nan 0.000 0.410 76 L N 0.686 121.972 121.223 0.106 0.000 2.187 76 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 76 L C 1.216 178.141 176.870 0.092 0.000 1.100 76 L CA 1.049 55.948 54.840 0.098 0.000 0.765 76 L CB -0.813 41.325 42.059 0.131 0.000 0.904 76 L HN 0.589 nan 8.230 nan 0.000 0.437 77 G N -0.243 108.626 108.800 0.114 0.000 2.467 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 77 G C 0.247 175.203 174.900 0.093 0.000 1.127 77 G CA -0.124 45.039 45.100 0.106 0.000 0.924 77 G HN 0.273 nan 8.290 nan 0.000 0.499 78 L N -1.343 119.941 121.223 0.101 0.000 2.781 78 L HA 0.498 4.838 4.340 -0.000 0.000 0.245 78 L C 1.041 177.956 176.870 0.075 0.000 1.118 78 L CA 0.167 55.054 54.840 0.078 0.000 0.918 78 L CB 0.391 42.496 42.059 0.076 0.000 1.246 78 L HN 0.270 nan 8.230 nan 0.000 0.526 79 L N 0.863 122.142 121.223 0.093 0.000 2.370 79 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 79 L C -2.162 174.778 176.870 0.116 0.000 1.002 79 L CA -1.800 53.086 54.840 0.078 0.000 0.818 79 L CB 2.615 44.705 42.059 0.050 0.000 1.325 79 L HN -0.215 nan 8.230 nan 0.000 0.418 80 P HA 0.042 nan 4.420 nan 0.000 0.272 80 P C -0.120 177.294 177.300 0.190 0.000 1.254 80 P CA 0.005 63.192 63.100 0.144 0.000 0.795 80 P CB 0.995 32.749 31.700 0.089 0.000 1.022 81 F N -1.513 118.446 119.950 0.015 0.000 2.637 81 F HA 0.213 4.740 4.527 -0.000 0.000 0.284 81 F C 1.269 177.077 175.800 0.013 0.000 1.105 81 F CA 0.744 58.752 58.000 0.014 0.000 1.356 81 F CB 0.590 39.596 39.000 0.011 0.000 1.096 81 F HN 0.279 nan 8.300 nan 0.000 0.616 82 T N -0.512 114.158 114.554 0.194 0.000 2.957 82 T HA 0.320 4.670 4.350 -0.000 0.000 0.336 82 T C -0.682 174.065 174.700 0.079 0.000 1.462 82 T CA -0.621 61.544 62.100 0.108 0.000 1.073 82 T CB 1.348 70.279 68.868 0.106 0.000 1.319 82 T HN -0.008 nan 8.240 nan 0.000 0.485 83 E N 1.687 121.918 120.200 0.051 0.000 2.875 83 E HA 0.592 4.942 4.350 -0.000 0.000 0.208 83 E C -0.821 175.796 176.600 0.029 0.000 0.712 83 E CA -0.935 55.487 56.400 0.038 0.000 1.321 83 E CB 1.012 30.729 29.700 0.029 0.000 1.796 83 E HN 0.428 nan 8.360 nan 0.000 0.410 84 K N 0.846 121.258 120.400 0.021 0.000 2.581 84 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 84 K C -1.373 175.235 176.600 0.012 0.000 0.966 84 K CA -0.601 55.695 56.287 0.016 0.000 0.811 84 K CB 1.930 34.438 32.500 0.014 0.000 1.223 84 K HN 0.145 nan 8.250 nan 0.000 0.438 85 L N 3.787 125.016 121.223 0.011 0.000 2.360 85 L HA 0.210 4.550 4.340 -0.000 0.000 0.276 85 L C -0.633 176.240 176.870 0.006 0.000 1.121 85 L CA 0.037 54.881 54.840 0.008 0.000 0.845 85 L CB 0.828 42.891 42.059 0.007 0.000 1.143 85 L HN 0.369 nan 8.230 nan 0.000 0.452 86 V N 5.271 125.187 119.914 0.004 0.000 2.966 86 V HA 0.585 4.705 4.120 -0.000 0.000 0.317 86 V C 0.109 176.204 176.094 0.002 0.000 1.070 86 V CA -1.152 61.150 62.300 0.003 0.000 1.008 86 V CB 1.504 33.329 31.823 0.002 0.000 1.070 86 V HN 0.719 nan 8.190 nan 0.000 0.457 87 R N 1.712 122.213 120.500 0.001 0.000 2.730 87 R HA -0.135 4.205 4.340 -0.000 0.000 0.290 87 R C -0.454 175.847 176.300 0.001 0.000 0.964 87 R CA 0.620 56.721 56.100 0.001 0.000 0.782 87 R CB -0.818 29.482 30.300 -0.001 0.000 2.060 87 R HN 0.870 nan 8.270 nan 0.000 0.503 88 K N 0.000 120.401 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543