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 2qie_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKVLYFAEIK DILQKAQEDI VLEQALTVQQ FEDLLFERYP QINNKKFQVA DATA SEQUENCE VNEEFVQKSD FIQPNDTVAL IPPVSGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.280 176.300 -0.034 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.000 1 M CB 0.000 32.588 32.600 -0.020 0.000 0.000 2 K N 4.041 124.405 120.400 -0.060 0.000 2.312 2 K HA 0.574 4.894 4.320 0.000 0.000 0.287 2 K C -1.278 175.245 176.600 -0.128 0.000 1.062 2 K CA -0.331 55.909 56.287 -0.079 0.000 0.934 2 K CB 0.875 33.330 32.500 -0.076 0.000 1.027 2 K HN 0.540 nan 8.250 nan 0.000 0.478 3 V N 6.726 126.543 119.914 -0.162 0.000 2.407 3 V HA 0.297 4.417 4.120 0.000 0.000 0.278 3 V C -0.028 175.759 176.094 -0.511 0.000 1.037 3 V CA -0.789 61.335 62.300 -0.294 0.000 0.900 3 V CB 1.005 32.679 31.823 -0.249 0.000 0.983 3 V HN 0.691 nan 8.190 nan 0.000 0.459 4 L N 5.522 126.450 121.223 -0.491 0.000 2.322 4 L HA 0.608 4.948 4.340 0.000 0.000 0.279 4 L C -1.007 175.408 176.870 -0.757 0.000 1.036 4 L CA -0.559 53.934 54.840 -0.577 0.000 0.807 4 L CB 1.305 43.160 42.059 -0.339 0.000 1.226 4 L HN 0.535 nan 8.230 nan 0.000 0.433 5 Y N 1.416 121.394 120.300 -0.536 0.000 2.485 5 Y HA 0.609 5.159 4.550 0.000 0.000 0.345 5 Y C -0.566 174.908 175.900 -0.710 0.000 0.998 5 Y CA -0.673 57.156 58.100 -0.452 0.000 1.059 5 Y CB 2.123 40.408 38.460 -0.291 0.000 1.234 5 Y HN 0.276 nan 8.280 nan 0.000 0.461 6 F N 0.511 120.533 119.950 0.120 0.000 2.588 6 F HA 0.678 5.205 4.527 0.000 0.000 0.314 6 F C 0.626 176.454 175.800 0.046 0.000 1.069 6 F CA -0.281 57.758 58.000 0.065 0.000 0.931 6 F CB 1.857 40.888 39.000 0.052 0.000 1.260 6 F HN 0.760 nan 8.300 nan 0.000 0.465 7 A N 1.187 124.152 122.820 0.241 0.000 5.351 7 A HA -0.353 3.967 4.320 0.000 0.000 0.289 7 A C 1.725 179.355 177.584 0.078 0.000 2.064 7 A CA 1.371 53.495 52.037 0.144 0.000 0.716 7 A CB -1.766 17.321 19.000 0.146 0.000 1.202 7 A HN 0.906 nan 8.150 nan 0.000 0.357 8 E N -0.342 119.898 120.200 0.066 0.000 2.110 8 E HA -0.120 4.231 4.350 0.000 0.000 0.193 8 E C 1.957 178.553 176.600 -0.008 0.000 0.988 8 E CA 1.487 57.906 56.400 0.032 0.000 0.804 8 E CB -0.231 29.495 29.700 0.043 0.000 0.745 8 E HN 0.624 nan 8.360 nan 0.000 0.458 9 I N 0.890 121.453 120.570 -0.013 0.000 2.353 9 I HA -0.223 3.948 4.170 0.000 0.000 0.248 9 I C 2.649 178.650 176.117 -0.194 0.000 1.119 9 I CA 0.851 62.085 61.300 -0.110 0.000 1.417 9 I CB -0.240 37.688 38.000 -0.121 0.000 1.078 9 I HN 0.080 nan 8.210 nan 0.000 0.421 10 K N 1.143 121.484 120.400 -0.099 0.000 2.044 10 K HA -0.275 4.045 4.320 0.000 0.000 0.210 10 K C 1.588 178.123 176.600 -0.108 0.000 1.049 10 K CA 2.341 58.569 56.287 -0.100 0.000 0.927 10 K CB -0.113 32.374 32.500 -0.022 0.000 0.713 10 K HN 0.213 nan 8.250 nan 0.000 0.443 11 D N 0.582 120.942 120.400 -0.066 0.000 2.117 11 D HA -0.137 4.503 4.640 0.000 0.000 0.197 11 D C 1.922 178.169 176.300 -0.088 0.000 0.987 11 D CA 1.152 55.118 54.000 -0.058 0.000 0.829 11 D CB -0.111 40.673 40.800 -0.027 0.000 0.961 11 D HN 0.295 nan 8.370 nan 0.000 0.460 12 I N 0.157 120.658 120.570 -0.115 0.000 2.163 12 I HA -0.207 3.963 4.170 0.000 0.000 0.240 12 I C 1.993 177.992 176.117 -0.195 0.000 1.081 12 I CA 0.889 62.110 61.300 -0.132 0.000 1.353 12 I CB -0.089 37.832 38.000 -0.132 0.000 1.054 12 I HN -0.025 nan 8.210 nan 0.000 0.407 13 L N 0.087 121.117 121.223 -0.322 0.000 2.554 13 L HA -0.005 4.335 4.340 0.000 0.000 0.226 13 L C 0.624 177.335 176.870 -0.264 0.000 1.137 13 L CA 0.191 54.772 54.840 -0.433 0.000 0.863 13 L CB -0.305 41.248 42.059 -0.844 0.000 0.985 13 L HN 0.350 nan 8.230 nan 0.000 0.451 14 Q N 0.556 120.250 119.800 -0.178 0.000 2.480 14 Q HA -0.215 4.125 4.340 0.000 0.000 0.265 14 Q C -0.213 175.741 176.000 -0.077 0.000 1.072 14 Q CA 1.241 56.984 55.803 -0.100 0.000 1.018 14 Q CB -1.864 26.832 28.738 -0.070 0.000 1.433 14 Q HN 0.753 nan 8.270 nan 0.000 0.513 15 K N -3.271 117.074 120.400 -0.092 0.000 2.546 15 K HA 0.743 5.063 4.320 0.000 0.000 0.264 15 K C 0.229 176.843 176.600 0.025 0.000 0.937 15 K CA -0.138 56.135 56.287 -0.023 0.000 0.833 15 K CB 1.380 33.888 32.500 0.014 0.000 1.378 15 K HN -0.106 nan 8.250 nan 0.000 0.432 16 A N 1.523 124.348 122.820 0.008 0.000 2.123 16 A HA -0.022 4.298 4.320 0.000 0.000 0.214 16 A C 0.367 177.901 177.584 -0.083 0.000 1.152 16 A CA 1.272 53.279 52.037 -0.050 0.000 0.728 16 A CB -0.335 18.616 19.000 -0.081 0.000 0.814 16 A HN 0.818 nan 8.150 nan 0.000 0.464 17 Q N -1.507 118.291 119.800 -0.005 0.000 2.804 17 Q HA 0.588 4.929 4.340 0.000 0.000 0.302 17 Q C -1.513 174.485 176.000 -0.003 0.000 0.885 17 Q CA -0.853 54.878 55.803 -0.120 0.000 0.759 17 Q CB 0.762 29.418 28.738 -0.137 0.000 1.465 17 Q HN 0.391 nan 8.270 nan 0.000 0.432 18 E N -0.109 120.058 120.200 -0.055 0.000 2.389 18 E HA 0.331 4.681 4.350 0.000 0.000 0.281 18 E C -1.740 174.862 176.600 0.003 0.000 1.072 18 E CA -0.940 55.476 56.400 0.028 0.000 0.845 18 E CB 1.370 31.154 29.700 0.141 0.000 1.239 18 E HN 0.486 nan 8.360 nan 0.000 0.434 19 D N 1.943 122.356 120.400 0.022 0.000 2.249 19 D HA 0.403 5.043 4.640 0.000 0.000 0.246 19 D C -0.393 175.936 176.300 0.048 0.000 1.114 19 D CA -0.068 53.945 54.000 0.021 0.000 0.854 19 D CB 1.217 42.025 40.800 0.013 0.000 1.132 19 D HN 0.329 nan 8.370 nan 0.000 0.461 20 I N 2.020 122.625 120.570 0.058 0.000 2.406 20 I HA 0.159 4.329 4.170 0.000 0.000 0.290 20 I C 0.090 176.239 176.117 0.053 0.000 0.999 20 I CA -1.063 60.280 61.300 0.071 0.000 1.124 20 I CB 2.089 40.158 38.000 0.116 0.000 1.289 20 I HN -0.069 nan 8.210 nan 0.000 0.441 21 V N 6.767 126.705 119.914 0.040 0.000 2.470 21 V HA 0.142 4.262 4.120 0.000 0.000 0.276 21 V C 0.285 176.402 176.094 0.039 0.000 1.040 21 V CA -0.261 62.058 62.300 0.032 0.000 1.008 21 V CB 0.810 32.647 31.823 0.023 0.000 0.990 21 V HN 0.409 nan 8.190 nan 0.000 0.477 22 L N 5.341 126.587 121.223 0.039 0.000 2.275 22 L HA 0.399 4.739 4.340 0.000 0.000 0.288 22 L C 1.329 178.220 176.870 0.035 0.000 1.046 22 L CA 0.308 55.175 54.840 0.046 0.000 0.805 22 L CB 1.489 43.578 42.059 0.050 0.000 1.193 22 L HN 0.748 nan 8.230 nan 0.000 0.426 23 E N 2.385 122.607 120.200 0.037 0.000 2.230 23 E HA -0.040 4.310 4.350 0.000 0.000 0.192 23 E C 0.015 176.635 176.600 0.033 0.000 0.987 23 E CA 0.334 56.752 56.400 0.030 0.000 0.841 23 E CB 0.526 30.243 29.700 0.028 0.000 0.783 23 E HN 0.633 nan 8.360 nan 0.000 0.481 24 Q N -0.600 119.227 119.800 0.045 0.000 2.575 24 Q HA 0.586 4.927 4.340 0.000 0.000 0.290 24 Q C -1.295 174.752 176.000 0.078 0.000 0.963 24 Q CA -0.901 54.935 55.803 0.054 0.000 0.783 24 Q CB 1.114 29.886 28.738 0.057 0.000 1.467 24 Q HN -0.046 nan 8.270 nan 0.000 0.402 25 A N 1.859 124.736 122.820 0.096 0.000 2.561 25 A HA 0.414 4.734 4.320 0.000 0.000 0.234 25 A C 0.055 177.761 177.584 0.203 0.000 1.055 25 A CA 0.252 52.385 52.037 0.161 0.000 0.756 25 A CB -0.230 18.887 19.000 0.195 0.000 0.986 25 A HN 0.745 nan 8.150 nan 0.000 0.505 26 L N 0.117 121.445 121.223 0.174 0.000 2.469 26 L HA 0.842 5.182 4.340 0.000 0.000 0.256 26 L C 0.023 176.858 176.870 -0.059 0.000 1.006 26 L CA -0.581 54.306 54.840 0.079 0.000 0.832 26 L CB 1.758 43.863 42.059 0.076 0.000 1.421 26 L HN 0.785 nan 8.230 nan 0.000 0.410 27 T N -1.302 113.116 114.554 -0.226 0.000 2.813 27 T HA 0.264 4.614 4.350 0.000 0.000 0.297 27 T C 1.220 175.875 174.700 -0.075 0.000 1.036 27 T CA -0.183 61.732 62.100 -0.307 0.000 1.044 27 T CB 1.449 70.106 68.868 -0.353 0.000 0.993 27 T HN 0.461 nan 8.240 nan 0.000 0.535 28 V N 1.552 121.435 119.914 -0.052 0.000 2.343 28 V HA -0.140 3.980 4.120 0.000 0.000 0.247 28 V C 2.997 179.156 176.094 0.109 0.000 1.051 28 V CA 2.184 64.520 62.300 0.060 0.000 1.036 28 V CB -1.119 30.732 31.823 0.048 0.000 0.654 28 V HN 0.968 nan 8.190 nan 0.000 0.451 29 Q N 0.362 120.181 119.800 0.031 0.000 2.084 29 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 29 Q C 2.194 178.209 176.000 0.026 0.000 0.978 29 Q CA 1.934 57.754 55.803 0.027 0.000 0.844 29 Q CB -0.416 28.321 28.738 -0.001 0.000 0.898 29 Q HN 0.691 nan 8.270 nan 0.000 0.426 30 Q N -1.202 118.609 119.800 0.018 0.000 2.124 30 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 30 Q C 1.803 177.833 176.000 0.050 0.000 0.977 30 Q CA 1.372 57.189 55.803 0.023 0.000 0.850 30 Q CB -0.255 28.489 28.738 0.010 0.000 0.901 30 Q HN 0.475 nan 8.270 nan 0.000 0.429 31 F N 1.747 121.670 119.950 -0.045 0.000 2.186 31 F HA -0.145 4.382 4.527 0.000 0.000 0.299 31 F C 1.772 177.524 175.800 -0.079 0.000 1.090 31 F CA 1.384 59.360 58.000 -0.040 0.000 1.307 31 F CB 0.074 39.062 39.000 -0.020 0.000 1.019 31 F HN 0.004 nan 8.300 nan 0.000 0.489 32 E N 0.101 120.202 120.200 -0.165 0.000 2.051 32 E HA -0.227 4.123 4.350 0.000 0.000 0.192 32 E C 1.803 178.113 176.600 -0.482 0.000 0.991 32 E CA 1.512 57.655 56.400 -0.429 0.000 0.799 32 E CB -0.303 29.274 29.700 -0.205 0.000 0.748 32 E HN 0.427 nan 8.360 nan 0.000 0.449 33 D N 0.959 121.261 120.400 -0.163 0.000 2.123 33 D HA -0.169 4.471 4.640 0.000 0.000 0.196 33 D C 1.877 178.128 176.300 -0.081 0.000 0.992 33 D CA 0.558 54.540 54.000 -0.029 0.000 0.833 33 D CB -0.299 40.508 40.800 0.011 0.000 0.954 33 D HN 0.073 nan 8.370 nan 0.000 0.455 34 L N 0.342 121.466 121.223 -0.164 0.000 1.994 34 L HA -0.136 4.204 4.340 0.000 0.000 0.208 34 L C 2.179 178.900 176.870 -0.249 0.000 1.071 34 L CA 1.321 56.055 54.840 -0.177 0.000 0.745 34 L CB -0.707 41.251 42.059 -0.169 0.000 0.892 34 L HN 0.091 nan 8.230 nan 0.000 0.431 35 L N -0.488 120.465 121.223 -0.451 0.000 2.131 35 L HA -0.193 4.147 4.340 0.000 0.000 0.210 35 L C 2.292 179.093 176.870 -0.115 0.000 1.092 35 L CA 1.760 56.363 54.840 -0.394 0.000 0.759 35 L CB -0.493 41.170 42.059 -0.661 0.000 0.903 35 L HN 0.160 nan 8.230 nan 0.000 0.435 36 F N -1.125 118.802 119.950 -0.038 0.000 2.367 36 F HA -0.107 4.420 4.527 0.000 0.000 0.298 36 F C 2.448 178.229 175.800 -0.032 0.000 1.094 36 F CA 0.569 58.576 58.000 0.012 0.000 1.409 36 F CB -0.016 39.002 39.000 0.029 0.000 1.064 36 F HN 0.178 nan 8.300 nan 0.000 0.528 37 E N 0.988 121.241 120.200 0.087 0.000 2.106 37 E HA -0.199 4.151 4.350 0.000 0.000 0.192 37 E C 2.369 178.920 176.600 -0.083 0.000 0.984 37 E CA 0.755 57.157 56.400 0.003 0.000 0.806 37 E CB -0.002 29.682 29.700 -0.027 0.000 0.750 37 E HN 0.225 nan 8.360 nan 0.000 0.458 38 R N -0.929 119.450 120.500 -0.200 0.000 2.115 38 R HA -0.049 4.291 4.340 0.000 0.000 0.226 38 R C -0.037 175.892 176.300 -0.619 0.000 1.100 38 R CA 0.896 56.707 56.100 -0.482 0.000 0.980 38 R CB 0.233 30.102 30.300 -0.717 0.000 0.875 38 R HN 0.189 nan 8.270 nan 0.000 0.445 39 Y N -0.192 120.132 120.300 0.039 0.000 2.681 39 Y HA 0.308 4.858 4.550 0.000 0.000 0.347 39 Y C -1.823 174.138 175.900 0.101 0.000 1.029 39 Y CA -2.204 55.923 58.100 0.044 0.000 1.279 39 Y CB 1.906 40.371 38.460 0.008 0.000 1.096 39 Y HN 0.069 nan 8.280 nan 0.000 0.580 40 P HA -0.205 nan 4.420 nan 0.000 0.226 40 P C 0.947 178.288 177.300 0.069 0.000 1.153 40 P CA 1.221 64.376 63.100 0.092 0.000 0.777 40 P CB 0.403 32.127 31.700 0.041 0.000 0.794 41 Q N 0.807 120.666 119.800 0.098 0.000 2.431 41 Q HA -0.010 4.330 4.340 0.000 0.000 0.210 41 Q C 1.312 177.343 176.000 0.052 0.000 0.958 41 Q CA 0.646 56.482 55.803 0.053 0.000 0.957 41 Q CB -0.766 27.995 28.738 0.039 0.000 1.007 41 Q HN 0.447 nan 8.270 nan 0.000 0.511 42 I N -3.082 117.555 120.570 0.112 0.000 4.160 42 I HA 0.269 4.439 4.170 0.000 0.000 0.325 42 I C 0.620 176.836 176.117 0.165 0.000 1.455 42 I CA -0.209 61.184 61.300 0.155 0.000 1.142 42 I CB 0.081 38.185 38.000 0.173 0.000 1.262 42 I HN -0.121 nan 8.210 nan 0.000 0.483 43 N N 0.887 119.526 118.700 -0.102 0.000 2.453 43 N HA -0.143 4.597 4.740 0.000 0.000 0.183 43 N C 0.930 176.164 175.510 -0.460 0.000 1.041 43 N CA 1.231 53.854 53.050 -0.712 0.000 0.900 43 N CB -0.557 37.535 38.487 -0.659 0.000 0.961 43 N HN 0.367 nan 8.380 nan 0.000 0.443 44 N N -0.769 117.830 118.700 -0.169 0.000 2.280 44 N HA 0.081 4.821 4.740 0.000 0.000 0.192 44 N C -0.816 174.693 175.510 -0.001 0.000 1.109 44 N CA 0.073 53.067 53.050 -0.093 0.000 0.855 44 N CB 0.299 38.749 38.487 -0.061 0.000 0.974 44 N HN 0.087 nan 8.380 nan 0.000 0.482 45 K N 0.997 121.456 120.400 0.098 0.000 2.172 45 K HA 0.259 4.579 4.320 0.000 0.000 0.276 45 K C 0.001 176.765 176.600 0.272 0.000 1.013 45 K CA -0.309 56.102 56.287 0.206 0.000 0.913 45 K CB 1.194 33.855 32.500 0.268 0.000 1.055 45 K HN -0.068 nan 8.250 nan 0.000 0.461 46 K N 3.005 123.521 120.400 0.194 0.000 2.172 46 K HA 0.497 4.817 4.320 0.000 0.000 0.276 46 K C -0.023 176.728 176.600 0.251 0.000 1.013 46 K CA -0.507 55.824 56.287 0.075 0.000 0.913 46 K CB 0.601 33.123 32.500 0.036 0.000 1.055 46 K HN 0.606 nan 8.250 nan 0.000 0.461 47 F N -1.894 118.127 119.950 0.119 0.000 2.746 47 F HA 0.277 4.804 4.527 0.000 0.000 0.311 47 F C -0.944 174.928 175.800 0.120 0.000 1.135 47 F CA -1.289 56.788 58.000 0.128 0.000 0.954 47 F CB 0.867 39.970 39.000 0.172 0.000 1.276 47 F HN 0.314 nan 8.300 nan 0.000 0.440 48 Q N 1.122 121.113 119.800 0.318 0.000 2.180 48 Q HA 0.791 5.131 4.340 0.000 0.000 0.241 48 Q C -1.238 175.047 176.000 0.475 0.000 0.970 48 Q CA -1.444 54.514 55.803 0.257 0.000 0.919 48 Q CB 2.699 31.493 28.738 0.094 0.000 1.222 48 Q HN 0.572 nan 8.270 nan 0.000 0.482 49 V N 0.638 120.789 119.914 0.393 0.000 2.459 49 V HA 0.629 4.749 4.120 0.000 0.000 0.295 49 V C -0.786 175.486 176.094 0.296 0.000 1.029 49 V CA -0.654 61.854 62.300 0.347 0.000 0.874 49 V CB 1.505 33.494 31.823 0.277 0.000 0.985 49 V HN 0.819 nan 8.190 nan 0.000 0.438 50 A N 4.729 127.649 122.820 0.166 0.000 2.287 50 A HA 0.806 5.126 4.320 0.000 0.000 0.317 50 A C -0.815 176.741 177.584 -0.046 0.000 1.220 50 A CA -0.491 51.547 52.037 0.002 0.000 0.835 50 A CB 1.311 20.211 19.000 -0.167 0.000 1.180 50 A HN 0.640 nan 8.150 nan 0.000 0.500 51 V N 3.776 123.655 119.914 -0.057 0.000 2.370 51 V HA 0.251 4.371 4.120 0.000 0.000 0.283 51 V C -0.051 175.998 176.094 -0.075 0.000 1.023 51 V CA -0.795 61.459 62.300 -0.077 0.000 0.857 51 V CB 0.859 32.646 31.823 -0.060 0.000 0.985 51 V HN 0.969 nan 8.190 nan 0.000 0.443 52 N N 4.435 123.088 118.700 -0.078 0.000 2.705 52 N HA -0.213 4.527 4.740 0.000 0.000 0.255 52 N C 0.525 175.986 175.510 -0.082 0.000 1.008 52 N CA 1.273 54.282 53.050 -0.068 0.000 0.742 52 N CB -0.831 37.625 38.487 -0.052 0.000 0.906 52 N HN 1.045 nan 8.380 nan 0.000 0.541 53 E N -2.522 117.614 120.200 -0.108 0.000 2.791 53 E HA -0.248 4.103 4.350 0.000 0.000 0.271 53 E C -0.612 175.864 176.600 -0.206 0.000 1.044 53 E CA 0.945 57.255 56.400 -0.151 0.000 0.814 53 E CB -0.583 29.052 29.700 -0.108 0.000 1.400 53 E HN 0.508 nan 8.360 nan 0.000 0.423 54 E N -0.405 119.670 120.200 -0.208 0.000 2.331 54 E HA 0.349 4.699 4.350 0.000 0.000 0.275 54 E C -0.315 176.170 176.600 -0.191 0.000 0.895 54 E CA -0.692 55.580 56.400 -0.213 0.000 0.753 54 E CB 1.063 30.716 29.700 -0.078 0.000 1.216 54 E HN -0.025 nan 8.360 nan 0.000 0.434 55 F N 1.001 120.958 119.950 0.012 0.000 2.506 55 F HA 0.232 4.759 4.527 0.000 0.000 0.351 55 F C 0.938 176.748 175.800 0.018 0.000 1.136 55 F CA -0.294 57.718 58.000 0.020 0.000 1.298 55 F CB 0.695 39.708 39.000 0.022 0.000 1.145 55 F HN 0.109 nan 8.300 nan 0.000 0.593 56 V N -0.345 119.711 119.914 0.237 0.000 3.049 56 V HA 0.419 4.539 4.120 0.000 0.000 0.309 56 V C -0.783 175.370 176.094 0.098 0.000 1.148 56 V CA -1.323 61.054 62.300 0.127 0.000 0.990 56 V CB 1.528 33.401 31.823 0.083 0.000 1.039 56 V HN 0.704 nan 8.190 nan 0.000 0.430 57 Q N 0.800 120.640 119.800 0.066 0.000 2.368 57 Q HA 0.318 4.658 4.340 0.000 0.000 0.237 57 Q C 0.431 176.447 176.000 0.026 0.000 0.987 57 Q CA -0.324 55.503 55.803 0.041 0.000 0.896 57 Q CB 1.478 30.236 28.738 0.033 0.000 1.241 57 Q HN 0.713 nan 8.270 nan 0.000 0.485 58 K N 0.242 120.649 120.400 0.012 0.000 2.515 58 K HA -0.078 4.242 4.320 0.000 0.000 0.196 58 K C 1.478 178.052 176.600 -0.043 0.000 1.038 58 K CA 0.981 57.268 56.287 -0.001 0.000 0.967 58 K CB 0.208 32.709 32.500 0.002 0.000 0.780 58 K HN 0.514 nan 8.250 nan 0.000 0.483 59 S N -0.287 115.383 115.700 -0.050 0.000 2.554 59 S HA 0.092 4.562 4.470 0.000 0.000 0.226 59 S C 0.004 174.520 174.600 -0.140 0.000 0.980 59 S CA -0.608 57.524 58.200 -0.113 0.000 0.939 59 S CB 0.219 63.386 63.200 -0.055 0.000 0.832 59 S HN 0.006 nan 8.310 nan 0.000 0.486 60 D N 1.603 121.970 120.400 -0.055 0.000 2.339 60 D HA 0.248 4.888 4.640 0.000 0.000 0.245 60 D C -0.898 175.375 176.300 -0.044 0.000 1.115 60 D CA 0.187 54.209 54.000 0.036 0.000 0.917 60 D CB 0.525 41.365 40.800 0.067 0.000 1.192 60 D HN 0.232 nan 8.370 nan 0.000 0.428 61 F N 1.236 121.190 119.950 0.007 0.000 2.405 61 F HA 0.307 4.834 4.527 0.000 0.000 0.355 61 F C 0.869 176.658 175.800 -0.019 0.000 1.121 61 F CA -0.631 57.370 58.000 0.001 0.000 1.112 61 F CB 0.562 39.563 39.000 0.002 0.000 1.126 61 F HN 0.040 nan 8.300 nan 0.000 0.481 62 I N 4.962 125.586 120.570 0.089 0.000 2.379 62 I HA 0.074 4.244 4.170 0.000 0.000 0.290 62 I C 0.174 176.321 176.117 0.049 0.000 1.063 62 I CA -0.410 60.895 61.300 0.009 0.000 1.351 62 I CB 0.280 38.212 38.000 -0.113 0.000 1.410 62 I HN 0.449 nan 8.210 nan 0.000 0.505 63 Q N 8.141 127.960 119.800 0.031 0.000 2.317 63 Q HA 0.242 4.582 4.340 0.000 0.000 0.229 63 Q C -1.648 174.353 176.000 0.002 0.000 0.984 63 Q CA -1.806 54.014 55.803 0.028 0.000 0.911 63 Q CB 0.494 29.240 28.738 0.014 0.000 1.217 63 Q HN 0.325 nan 8.270 nan 0.000 0.501 64 P HA -0.066 nan 4.420 nan 0.000 0.217 64 P C 0.420 177.714 177.300 -0.010 0.000 1.151 64 P CA 1.082 64.185 63.100 0.005 0.000 0.828 64 P CB 0.376 32.083 31.700 0.012 0.000 0.788 65 N N -0.294 118.398 118.700 -0.013 0.000 2.362 65 N HA 0.017 4.757 4.740 0.000 0.000 0.204 65 N C -0.180 175.311 175.510 -0.032 0.000 1.166 65 N CA 0.461 53.499 53.050 -0.020 0.000 0.831 65 N CB -0.527 37.951 38.487 -0.016 0.000 1.008 65 N HN 0.173 nan 8.380 nan 0.000 0.472 66 D N -0.237 120.138 120.400 -0.043 0.000 2.329 66 D HA 0.184 4.824 4.640 0.000 0.000 0.246 66 D C 0.199 176.451 176.300 -0.081 0.000 1.111 66 D CA 0.386 54.349 54.000 -0.060 0.000 0.941 66 D CB 0.907 41.663 40.800 -0.072 0.000 1.169 66 D HN -0.142 nan 8.370 nan 0.000 0.441 67 T N 0.523 115.026 114.554 -0.084 0.000 2.794 67 T HA 0.503 4.854 4.350 0.000 0.000 0.280 67 T C -0.385 174.240 174.700 -0.125 0.000 0.987 67 T CA -0.569 61.473 62.100 -0.097 0.000 0.993 67 T CB 1.110 69.935 68.868 -0.070 0.000 0.939 67 T HN -0.035 nan 8.240 nan 0.000 0.449 68 V N 2.464 122.280 119.914 -0.163 0.000 2.531 68 V HA 0.798 4.918 4.120 0.000 0.000 0.301 68 V C -0.233 175.783 176.094 -0.130 0.000 1.034 68 V CA -0.877 61.303 62.300 -0.200 0.000 0.865 68 V CB 1.652 33.226 31.823 -0.416 0.000 0.995 68 V HN 1.069 nan 8.190 nan 0.000 0.424 69 A N 5.677 128.476 122.820 -0.036 0.000 2.342 69 A HA 0.891 5.211 4.320 0.000 0.000 0.323 69 A C -0.896 176.770 177.584 0.137 0.000 1.125 69 A CA -0.620 51.459 52.037 0.070 0.000 0.785 69 A CB 1.057 20.175 19.000 0.197 0.000 1.221 69 A HN 0.797 nan 8.150 nan 0.000 0.463 70 L N 3.134 124.444 121.223 0.146 0.000 2.276 70 L HA 0.413 4.753 4.340 0.000 0.000 0.286 70 L C -0.755 176.289 176.870 0.290 0.000 1.061 70 L CA -0.531 54.402 54.840 0.155 0.000 0.807 70 L CB 0.904 42.870 42.059 -0.156 0.000 1.177 70 L HN 0.470 nan 8.230 nan 0.000 0.429 71 I N 4.667 125.446 120.570 0.349 0.000 2.460 71 I HA 0.343 4.513 4.170 0.000 0.000 0.277 71 I C -2.146 174.159 176.117 0.314 0.000 1.057 71 I CA -2.342 59.149 61.300 0.318 0.000 1.179 71 I CB 0.704 38.937 38.000 0.388 0.000 1.329 71 I HN 0.252 nan 8.210 nan 0.000 0.478 72 P HA 0.236 nan 4.420 nan 0.000 0.273 72 P C -2.497 174.898 177.300 0.159 0.000 1.250 72 P CA -1.384 61.861 63.100 0.241 0.000 0.793 72 P CB -0.555 31.264 31.700 0.197 0.000 1.011 73 P HA -0.064 nan 4.420 nan 0.000 0.256 73 P C -0.187 177.150 177.300 0.062 0.000 1.173 73 P CA 0.377 63.519 63.100 0.069 0.000 0.768 73 P CB -0.317 31.416 31.700 0.054 0.000 0.758 74 V N 1.546 121.490 119.914 0.050 0.000 3.051 74 V HA 0.468 4.588 4.120 0.000 0.000 0.306 74 V C 0.596 176.707 176.094 0.028 0.000 1.083 74 V CA 0.129 62.454 62.300 0.041 0.000 1.104 74 V CB 1.194 33.043 31.823 0.043 0.000 1.027 74 V HN 0.586 nan 8.190 nan 0.000 0.483 75 S N 0.895 116.608 115.700 0.022 0.000 2.701 75 S HA 0.504 4.974 4.470 0.000 0.000 0.228 75 S C 0.396 175.003 174.600 0.012 0.000 0.948 75 S CA -0.076 58.134 58.200 0.018 0.000 1.129 75 S CB -0.105 63.108 63.200 0.021 0.000 1.352 75 S HN 1.536 nan 8.310 nan 0.000 0.446 76 G N 0.975 109.780 108.800 0.008 0.000 2.486 76 G HA2 0.638 4.598 3.960 0.000 0.000 0.272 76 G HA3 0.638 4.598 3.960 0.000 0.000 0.272 76 G C 0.728 175.631 174.900 0.005 0.000 1.426 76 G CA 0.162 45.264 45.100 0.004 0.000 1.058 76 G HN 1.618 nan 8.290 nan 0.000 0.531 77 G N 0.000 108.802 108.800 0.003 0.000 0.000 77 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 77 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 77 G CA 0.000 45.102 45.100 0.004 0.000 0.000 77 G HN 0.000 nan 8.290 nan 0.000 0.000