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_D 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 0.000 176.279 176.300 -0.035 0.000 0.000 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.000 1 M CB 0.000 32.563 32.600 -0.062 0.000 0.000 2 K N 4.117 124.482 120.400 -0.057 0.000 2.248 2 K HA 0.596 4.917 4.320 0.000 0.000 0.281 2 K C -1.533 175.003 176.600 -0.105 0.000 1.054 2 K CA -0.389 55.860 56.287 -0.062 0.000 0.903 2 K CB 1.136 33.600 32.500 -0.059 0.000 1.077 2 K HN 0.626 nan 8.250 nan 0.000 0.474 3 V N 6.409 126.250 119.914 -0.121 0.000 2.435 3 V HA 0.362 4.482 4.120 0.000 0.000 0.290 3 V C -0.062 175.742 176.094 -0.485 0.000 1.030 3 V CA -0.849 61.305 62.300 -0.243 0.000 0.881 3 V CB 1.344 33.086 31.823 -0.135 0.000 0.983 3 V HN 0.666 nan 8.190 nan 0.000 0.445 4 L N 5.584 126.492 121.223 -0.523 0.000 2.305 4 L HA 0.577 4.917 4.340 0.000 0.000 0.284 4 L C -1.141 175.269 176.870 -0.767 0.000 1.013 4 L CA -0.499 53.996 54.840 -0.574 0.000 0.819 4 L CB 1.360 43.274 42.059 -0.242 0.000 1.227 4 L HN 0.568 nan 8.230 nan 0.000 0.417 5 Y N 2.534 122.542 120.300 -0.486 0.000 2.387 5 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 5 Y C -0.352 175.103 175.900 -0.742 0.000 1.067 5 Y CA -0.630 57.216 58.100 -0.425 0.000 1.114 5 Y CB 1.680 39.967 38.460 -0.288 0.000 1.208 5 Y HN 0.281 nan 8.280 nan 0.000 0.458 6 F N 0.163 120.177 119.950 0.107 0.000 2.620 6 F HA 0.705 5.232 4.527 0.000 0.000 0.320 6 F C 0.670 176.503 175.800 0.055 0.000 1.069 6 F CA -0.531 57.507 58.000 0.063 0.000 0.953 6 F CB 1.398 40.426 39.000 0.047 0.000 1.322 6 F HN 0.730 nan 8.300 nan 0.000 0.479 7 A N 0.705 123.671 122.820 0.244 0.000 5.382 7 A HA -0.359 3.961 4.320 0.000 0.000 0.307 7 A C 1.743 179.378 177.584 0.086 0.000 1.937 7 A CA 1.478 53.603 52.037 0.146 0.000 0.715 7 A CB -1.779 17.310 19.000 0.148 0.000 1.293 7 A HN 0.924 nan 8.150 nan 0.000 0.374 8 E N -0.570 119.676 120.200 0.077 0.000 2.110 8 E HA -0.128 4.222 4.350 0.000 0.000 0.193 8 E C 1.956 178.564 176.600 0.012 0.000 0.988 8 E CA 1.408 57.834 56.400 0.043 0.000 0.804 8 E CB -0.238 29.493 29.700 0.052 0.000 0.745 8 E HN 0.595 nan 8.360 nan 0.000 0.458 9 I N 0.907 121.491 120.570 0.023 0.000 2.252 9 I HA -0.262 3.909 4.170 0.000 0.000 0.245 9 I C 2.597 178.635 176.117 -0.132 0.000 1.102 9 I CA 1.118 62.383 61.300 -0.058 0.000 1.385 9 I CB -0.224 37.753 38.000 -0.038 0.000 1.064 9 I HN 0.064 nan 8.210 nan 0.000 0.414 10 K N 1.022 121.393 120.400 -0.048 0.000 2.074 10 K HA -0.259 4.061 4.320 0.000 0.000 0.209 10 K C 1.580 178.120 176.600 -0.101 0.000 1.048 10 K CA 2.177 58.419 56.287 -0.076 0.000 0.926 10 K CB -0.058 32.423 32.500 -0.031 0.000 0.713 10 K HN 0.213 nan 8.250 nan 0.000 0.444 11 D N 0.448 120.811 120.400 -0.062 0.000 2.123 11 D HA -0.083 4.557 4.640 0.000 0.000 0.200 11 D C 1.930 178.181 176.300 -0.081 0.000 0.976 11 D CA 1.099 55.066 54.000 -0.055 0.000 0.831 11 D CB -0.070 40.717 40.800 -0.022 0.000 0.974 11 D HN 0.300 nan 8.370 nan 0.000 0.469 12 I N 0.392 120.902 120.570 -0.100 0.000 2.179 12 I HA -0.204 3.966 4.170 0.000 0.000 0.242 12 I C 2.040 178.051 176.117 -0.177 0.000 1.088 12 I CA 0.865 62.097 61.300 -0.115 0.000 1.357 12 I CB -0.098 37.836 38.000 -0.110 0.000 1.051 12 I HN -0.044 nan 8.210 nan 0.000 0.409 13 L N 0.186 121.237 121.223 -0.286 0.000 2.599 13 L HA 0.008 4.348 4.340 0.000 0.000 0.230 13 L C 0.701 177.413 176.870 -0.264 0.000 1.141 13 L CA 0.159 54.753 54.840 -0.409 0.000 0.877 13 L CB -0.210 41.375 42.059 -0.790 0.000 1.009 13 L HN 0.357 nan 8.230 nan 0.000 0.447 14 Q N 0.246 119.944 119.800 -0.170 0.000 2.452 14 Q HA -0.217 4.123 4.340 0.000 0.000 0.248 14 Q C -0.114 175.833 176.000 -0.088 0.000 0.874 14 Q CA 1.479 57.221 55.803 -0.102 0.000 1.208 14 Q CB -1.843 26.850 28.738 -0.075 0.000 1.569 14 Q HN 0.781 nan 8.270 nan 0.000 0.579 15 K N -3.450 116.882 120.400 -0.113 0.000 2.568 15 K HA 0.777 5.097 4.320 0.000 0.000 0.273 15 K C 0.042 176.634 176.600 -0.014 0.000 0.951 15 K CA -0.166 56.088 56.287 -0.055 0.000 0.854 15 K CB 1.149 33.630 32.500 -0.031 0.000 1.424 15 K HN -0.107 nan 8.250 nan 0.000 0.427 16 A N 0.999 123.815 122.820 -0.006 0.000 2.140 16 A HA 0.080 4.400 4.320 0.000 0.000 0.209 16 A C 0.276 177.806 177.584 -0.090 0.000 1.181 16 A CA 0.872 52.866 52.037 -0.073 0.000 0.824 16 A CB -0.021 18.903 19.000 -0.127 0.000 0.879 16 A HN 0.770 nan 8.150 nan 0.000 0.480 17 Q N -0.268 119.525 119.800 -0.012 0.000 2.511 17 Q HA 0.633 4.973 4.340 0.000 0.000 0.289 17 Q C -1.438 174.596 176.000 0.057 0.000 1.021 17 Q CA -0.859 54.914 55.803 -0.051 0.000 0.785 17 Q CB 1.212 29.892 28.738 -0.097 0.000 1.472 17 Q HN 0.395 nan 8.270 nan 0.000 0.411 18 E N 0.357 120.588 120.200 0.051 0.000 2.445 18 E HA 0.489 4.839 4.350 0.000 0.000 0.279 18 E C -1.728 174.903 176.600 0.052 0.000 1.018 18 E CA -0.893 55.562 56.400 0.091 0.000 0.816 18 E CB 1.939 31.754 29.700 0.193 0.000 1.356 18 E HN 0.574 nan 8.360 nan 0.000 0.462 19 D N 0.524 120.958 120.400 0.056 0.000 2.217 19 D HA 0.489 5.129 4.640 0.000 0.000 0.243 19 D C -1.112 175.227 176.300 0.064 0.000 1.054 19 D CA -0.401 53.624 54.000 0.041 0.000 0.838 19 D CB 1.177 41.991 40.800 0.024 0.000 1.162 19 D HN 0.405 nan 8.370 nan 0.000 0.472 20 I N 3.532 124.142 120.570 0.068 0.000 2.447 20 I HA 0.240 4.410 4.170 0.000 0.000 0.287 20 I C -0.566 175.586 176.117 0.060 0.000 1.023 20 I CA -1.191 60.159 61.300 0.082 0.000 1.083 20 I CB 2.076 40.162 38.000 0.142 0.000 1.245 20 I HN 0.125 nan 8.210 nan 0.000 0.434 21 V N 7.205 127.146 119.914 0.045 0.000 2.470 21 V HA 0.220 4.340 4.120 0.000 0.000 0.276 21 V C 0.178 176.297 176.094 0.041 0.000 1.040 21 V CA -0.142 62.178 62.300 0.033 0.000 1.008 21 V CB 0.707 32.544 31.823 0.023 0.000 0.990 21 V HN 0.442 nan 8.190 nan 0.000 0.477 22 L N 4.712 125.957 121.223 0.037 0.000 2.296 22 L HA 0.463 4.804 4.340 0.000 0.000 0.286 22 L C 1.256 178.143 176.870 0.028 0.000 1.023 22 L CA -0.530 54.336 54.840 0.043 0.000 0.812 22 L CB 1.633 43.719 42.059 0.046 0.000 1.223 22 L HN 0.550 nan 8.230 nan 0.000 0.421 23 E N 2.210 122.427 120.200 0.029 0.000 2.051 23 E HA -0.135 4.215 4.350 0.000 0.000 0.192 23 E C 0.293 176.903 176.600 0.015 0.000 0.991 23 E CA 1.174 57.586 56.400 0.019 0.000 0.799 23 E CB 0.120 29.831 29.700 0.019 0.000 0.748 23 E HN 0.742 nan 8.360 nan 0.000 0.449 24 Q N -1.159 118.656 119.800 0.025 0.000 2.605 24 Q HA 0.668 5.008 4.340 0.000 0.000 0.296 24 Q C -0.956 175.068 176.000 0.039 0.000 1.056 24 Q CA -0.895 54.919 55.803 0.018 0.000 0.778 24 Q CB 1.511 30.256 28.738 0.011 0.000 1.497 24 Q HN -0.056 nan 8.270 nan 0.000 0.443 25 A N 1.271 124.109 122.820 0.029 0.000 2.511 25 A HA 0.413 4.733 4.320 0.000 0.000 0.242 25 A C -0.421 177.278 177.584 0.192 0.000 1.069 25 A CA -0.079 52.006 52.037 0.081 0.000 0.763 25 A CB -0.087 18.920 19.000 0.012 0.000 1.001 25 A HN 0.554 nan 8.150 nan 0.000 0.498 26 L N 1.861 123.219 121.223 0.224 0.000 2.342 26 L HA 0.458 4.798 4.340 0.000 0.000 0.271 26 L C 0.944 177.937 176.870 0.204 0.000 1.008 26 L CA -0.817 54.159 54.840 0.226 0.000 0.818 26 L CB 2.237 44.401 42.059 0.175 0.000 1.296 26 L HN 0.931 nan 8.230 nan 0.000 0.427 27 T N -1.437 113.151 114.554 0.056 0.000 2.926 27 T HA 0.124 4.474 4.350 0.000 0.000 0.307 27 T C 1.392 176.086 174.700 -0.009 0.000 1.059 27 T CA -0.730 61.264 62.100 -0.178 0.000 1.122 27 T CB 1.254 69.960 68.868 -0.270 0.000 0.972 27 T HN 0.289 nan 8.240 nan 0.000 0.545 28 V N 2.074 121.972 119.914 -0.026 0.000 2.313 28 V HA -0.255 3.865 4.120 0.000 0.000 0.253 28 V C 2.980 179.148 176.094 0.122 0.000 1.070 28 V CA 2.537 64.886 62.300 0.082 0.000 1.057 28 V CB -1.196 30.661 31.823 0.058 0.000 0.653 28 V HN 1.014 nan 8.190 nan 0.000 0.450 29 Q N 0.127 119.952 119.800 0.042 0.000 2.061 29 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 29 Q C 2.213 178.243 176.000 0.051 0.000 0.984 29 Q CA 2.090 57.917 55.803 0.040 0.000 0.846 29 Q CB -0.451 28.292 28.738 0.007 0.000 0.902 29 Q HN 0.716 nan 8.270 nan 0.000 0.421 30 Q N -1.178 118.657 119.800 0.059 0.000 2.135 30 Q HA -0.151 4.190 4.340 0.000 0.000 0.204 30 Q C 1.800 177.856 176.000 0.093 0.000 0.981 30 Q CA 1.462 57.307 55.803 0.071 0.000 0.856 30 Q CB -0.268 28.521 28.738 0.084 0.000 0.902 30 Q HN 0.454 nan 8.270 nan 0.000 0.425 31 F N 1.626 121.571 119.950 -0.009 0.000 2.113 31 F HA -0.129 4.398 4.527 0.000 0.000 0.297 31 F C 1.822 177.584 175.800 -0.063 0.000 1.103 31 F CA 1.400 59.391 58.000 -0.014 0.000 1.248 31 F CB -0.013 38.990 39.000 0.006 0.000 0.999 31 F HN -0.002 nan 8.300 nan 0.000 0.475 32 E N 0.113 120.211 120.200 -0.171 0.000 2.058 32 E HA -0.255 4.095 4.350 0.000 0.000 0.194 32 E C 1.863 178.108 176.600 -0.592 0.000 0.997 32 E CA 1.558 57.685 56.400 -0.456 0.000 0.801 32 E CB -0.368 29.199 29.700 -0.222 0.000 0.746 32 E HN 0.438 nan 8.360 nan 0.000 0.450 33 D N 0.741 121.018 120.400 -0.204 0.000 2.116 33 D HA -0.181 4.459 4.640 0.000 0.000 0.193 33 D C 1.963 178.208 176.300 -0.091 0.000 0.998 33 D CA 0.766 54.741 54.000 -0.042 0.000 0.836 33 D CB -0.336 40.479 40.800 0.025 0.000 0.951 33 D HN 0.069 nan 8.370 nan 0.000 0.449 34 L N 0.325 121.450 121.223 -0.162 0.000 2.046 34 L HA -0.110 4.230 4.340 0.000 0.000 0.208 34 L C 2.092 178.824 176.870 -0.230 0.000 1.077 34 L CA 1.277 56.023 54.840 -0.157 0.000 0.747 34 L CB -0.746 41.238 42.059 -0.126 0.000 0.896 34 L HN -0.020 nan 8.230 nan 0.000 0.432 35 L N -0.894 120.072 121.223 -0.427 0.000 2.012 35 L HA -0.212 4.128 4.340 0.000 0.000 0.210 35 L C 2.390 179.220 176.870 -0.066 0.000 1.073 35 L CA 1.966 56.603 54.840 -0.339 0.000 0.748 35 L CB -0.902 40.818 42.059 -0.565 0.000 0.891 35 L HN 0.275 nan 8.230 nan 0.000 0.431 36 F N -0.763 119.194 119.950 0.011 0.000 2.234 36 F HA -0.204 4.323 4.527 0.000 0.000 0.299 36 F C 2.544 178.346 175.800 0.004 0.000 1.087 36 F CA 0.914 58.942 58.000 0.046 0.000 1.340 36 F CB -0.148 38.881 39.000 0.047 0.000 1.031 36 F HN 0.224 nan 8.300 nan 0.000 0.500 37 E N 0.928 121.205 120.200 0.128 0.000 2.072 37 E HA -0.210 4.140 4.350 0.000 0.000 0.190 37 E C 2.387 178.959 176.600 -0.047 0.000 0.982 37 E CA 0.717 57.139 56.400 0.036 0.000 0.803 37 E CB -0.059 29.644 29.700 0.005 0.000 0.755 37 E HN 0.233 nan 8.360 nan 0.000 0.453 38 R N -0.778 119.632 120.500 -0.150 0.000 2.092 38 R HA -0.095 4.245 4.340 0.000 0.000 0.231 38 R C 0.102 176.127 176.300 -0.458 0.000 1.119 38 R CA 1.101 56.970 56.100 -0.384 0.000 0.970 38 R CB 0.094 30.033 30.300 -0.601 0.000 0.864 38 R HN 0.223 nan 8.270 nan 0.000 0.440 39 Y N -0.433 119.881 120.300 0.023 0.000 2.658 39 Y HA 0.318 4.868 4.550 0.000 0.000 0.362 39 Y C -1.911 174.033 175.900 0.073 0.000 1.017 39 Y CA -2.417 55.696 58.100 0.022 0.000 1.134 39 Y CB 1.832 40.281 38.460 -0.018 0.000 1.144 39 Y HN 0.122 nan 8.280 nan 0.000 0.655 40 P HA -0.267 nan 4.420 nan 0.000 0.217 40 P C 1.389 178.747 177.300 0.097 0.000 1.148 40 P CA 1.492 64.660 63.100 0.113 0.000 0.834 40 P CB 0.258 31.994 31.700 0.061 0.000 0.783 41 Q N 0.350 120.213 119.800 0.105 0.000 2.491 41 Q HA -0.045 4.296 4.340 0.000 0.000 0.214 41 Q C 1.120 177.153 176.000 0.055 0.000 0.970 41 Q CA 0.834 56.671 55.803 0.057 0.000 0.960 41 Q CB -0.880 27.879 28.738 0.035 0.000 0.996 41 Q HN 0.443 nan 8.270 nan 0.000 0.524 42 I N -3.108 117.531 120.570 0.115 0.000 4.219 42 I HA 0.272 4.442 4.170 0.000 0.000 0.329 42 I C 0.366 176.605 176.117 0.202 0.000 1.427 42 I CA -0.359 61.033 61.300 0.154 0.000 1.151 42 I CB 0.142 38.238 38.000 0.159 0.000 1.369 42 I HN -0.138 nan 8.210 nan 0.000 0.521 43 N N 0.292 118.990 118.700 -0.004 0.000 2.515 43 N HA -0.063 4.677 4.740 0.000 0.000 0.185 43 N C 0.867 176.133 175.510 -0.406 0.000 1.109 43 N CA 0.736 53.475 53.050 -0.518 0.000 0.903 43 N CB -0.529 37.571 38.487 -0.645 0.000 0.969 43 N HN 0.313 nan 8.380 nan 0.000 0.450 44 N N -0.297 118.315 118.700 -0.147 0.000 2.280 44 N HA 0.071 4.811 4.740 0.000 0.000 0.192 44 N C -0.720 174.780 175.510 -0.017 0.000 1.109 44 N CA 0.138 53.130 53.050 -0.096 0.000 0.855 44 N CB 0.302 38.752 38.487 -0.061 0.000 0.974 44 N HN 0.111 nan 8.380 nan 0.000 0.482 45 K N 1.101 121.544 120.400 0.072 0.000 2.172 45 K HA 0.239 4.559 4.320 0.000 0.000 0.276 45 K C 0.038 176.758 176.600 0.200 0.000 1.013 45 K CA -0.231 56.157 56.287 0.168 0.000 0.913 45 K CB 1.466 34.117 32.500 0.253 0.000 1.055 45 K HN -0.006 nan 8.250 nan 0.000 0.461 46 K N 3.159 123.639 120.400 0.133 0.000 2.205 46 K HA 0.420 4.741 4.320 0.000 0.000 0.279 46 K C -0.165 176.556 176.600 0.200 0.000 1.027 46 K CA -0.444 55.864 56.287 0.034 0.000 0.932 46 K CB 0.514 33.016 32.500 0.003 0.000 1.032 46 K HN 0.498 nan 8.250 nan 0.000 0.466 47 F N -1.507 118.518 119.950 0.125 0.000 2.678 47 F HA 0.319 4.847 4.527 0.000 0.000 0.308 47 F C -0.799 175.070 175.800 0.115 0.000 1.118 47 F CA -1.345 56.732 58.000 0.128 0.000 0.959 47 F CB 0.951 40.053 39.000 0.171 0.000 1.305 47 F HN 0.324 nan 8.300 nan 0.000 0.443 48 Q N 1.158 121.134 119.800 0.292 0.000 2.199 48 Q HA 0.778 5.119 4.340 0.000 0.000 0.232 48 Q C -1.136 175.127 176.000 0.438 0.000 0.969 48 Q CA -1.356 54.594 55.803 0.245 0.000 0.925 48 Q CB 2.453 31.256 28.738 0.108 0.000 1.198 48 Q HN 0.576 nan 8.270 nan 0.000 0.494 49 V N 0.430 120.564 119.914 0.368 0.000 2.581 49 V HA 0.710 4.830 4.120 0.000 0.000 0.303 49 V C -0.744 175.513 176.094 0.272 0.000 1.041 49 V CA -0.765 61.736 62.300 0.335 0.000 0.907 49 V CB 1.561 33.573 31.823 0.315 0.000 0.994 49 V HN 0.831 nan 8.190 nan 0.000 0.442 50 A N 4.040 126.964 122.820 0.174 0.000 2.331 50 A HA 0.847 5.167 4.320 0.000 0.000 0.320 50 A C -0.948 176.629 177.584 -0.012 0.000 1.138 50 A CA -0.526 51.544 52.037 0.055 0.000 0.790 50 A CB 1.527 20.483 19.000 -0.074 0.000 1.206 50 A HN 0.651 nan 8.150 nan 0.000 0.470 51 V N 3.384 123.278 119.914 -0.032 0.000 2.448 51 V HA 0.300 4.420 4.120 0.000 0.000 0.295 51 V C -0.144 175.912 176.094 -0.062 0.000 1.025 51 V CA -0.800 61.465 62.300 -0.057 0.000 0.859 51 V CB 1.147 32.942 31.823 -0.046 0.000 0.988 51 V HN 0.977 nan 8.190 nan 0.000 0.431 52 N N 4.013 122.673 118.700 -0.067 0.000 2.714 52 N HA -0.215 4.525 4.740 0.000 0.000 0.252 52 N C 0.496 175.959 175.510 -0.080 0.000 1.014 52 N CA 1.300 54.312 53.050 -0.062 0.000 0.735 52 N CB -0.899 37.559 38.487 -0.048 0.000 0.924 52 N HN 1.048 nan 8.380 nan 0.000 0.540 53 E N -2.580 117.557 120.200 -0.104 0.000 2.637 53 E HA -0.246 4.104 4.350 0.000 0.000 0.265 53 E C -0.567 175.901 176.600 -0.221 0.000 1.073 53 E CA 0.939 57.243 56.400 -0.159 0.000 0.778 53 E CB -0.532 29.093 29.700 -0.124 0.000 1.362 53 E HN 0.453 nan 8.360 nan 0.000 0.413 54 E N -0.392 119.689 120.200 -0.200 0.000 2.293 54 E HA 0.387 4.737 4.350 0.000 0.000 0.270 54 E C -0.255 176.249 176.600 -0.160 0.000 0.879 54 E CA -0.712 55.569 56.400 -0.198 0.000 0.756 54 E CB 1.046 30.701 29.700 -0.074 0.000 1.208 54 E HN -0.003 nan 8.360 nan 0.000 0.428 55 F N 1.028 120.981 119.950 0.005 0.000 2.459 55 F HA 0.253 4.780 4.527 0.000 0.000 0.346 55 F C 0.896 176.703 175.800 0.012 0.000 1.128 55 F CA -0.403 57.605 58.000 0.014 0.000 1.268 55 F CB 0.820 39.828 39.000 0.014 0.000 1.161 55 F HN 0.109 nan 8.300 nan 0.000 0.583 56 V N -0.477 119.579 119.914 0.235 0.000 3.049 56 V HA 0.454 4.574 4.120 0.000 0.000 0.309 56 V C -0.803 175.340 176.094 0.082 0.000 1.148 56 V CA -1.294 61.078 62.300 0.120 0.000 0.990 56 V CB 1.586 33.454 31.823 0.076 0.000 1.039 56 V HN 0.568 nan 8.190 nan 0.000 0.430 57 Q N 1.181 121.006 119.800 0.042 0.000 2.443 57 Q HA 0.338 4.678 4.340 0.000 0.000 0.232 57 Q C 0.717 176.714 176.000 -0.004 0.000 1.026 57 Q CA -0.077 55.733 55.803 0.012 0.000 0.924 57 Q CB 0.961 29.697 28.738 -0.003 0.000 1.256 57 Q HN 0.797 nan 8.270 nan 0.000 0.519 58 K N 0.219 120.611 120.400 -0.014 0.000 2.365 58 K HA -0.047 4.274 4.320 0.000 0.000 0.199 58 K C 1.375 177.929 176.600 -0.077 0.000 1.045 58 K CA 1.023 57.297 56.287 -0.021 0.000 0.962 58 K CB 0.236 32.730 32.500 -0.011 0.000 0.759 58 K HN 0.564 nan 8.250 nan 0.000 0.469 59 S N 0.112 115.746 115.700 -0.111 0.000 2.572 59 S HA 0.096 4.566 4.470 0.000 0.000 0.228 59 S C -0.006 174.391 174.600 -0.339 0.000 0.963 59 S CA -0.532 57.542 58.200 -0.211 0.000 0.939 59 S CB 0.124 63.240 63.200 -0.140 0.000 0.804 59 S HN -0.005 nan 8.310 nan 0.000 0.480 60 D N 1.619 121.884 120.400 -0.225 0.000 2.313 60 D HA 0.410 5.050 4.640 0.000 0.000 0.247 60 D C -0.549 175.580 176.300 -0.285 0.000 1.094 60 D CA -0.240 53.646 54.000 -0.190 0.000 0.925 60 D CB 0.539 41.317 40.800 -0.036 0.000 1.188 60 D HN 0.215 nan 8.370 nan 0.000 0.430 61 F N 0.622 120.578 119.950 0.010 0.000 2.385 61 F HA 0.360 4.887 4.527 0.000 0.000 0.336 61 F C 0.806 176.592 175.800 -0.023 0.000 1.100 61 F CA -0.649 57.351 58.000 0.000 0.000 1.116 61 F CB 0.760 39.760 39.000 -0.000 0.000 1.166 61 F HN 0.009 nan 8.300 nan 0.000 0.511 62 I N 3.586 124.245 120.570 0.148 0.000 2.321 62 I HA 0.187 4.358 4.170 0.000 0.000 0.291 62 I C -0.239 175.906 176.117 0.046 0.000 0.998 62 I CA -0.800 60.513 61.300 0.021 0.000 1.227 62 I CB 0.928 38.854 38.000 -0.123 0.000 1.368 62 I HN 0.434 nan 8.210 nan 0.000 0.466 63 Q N 7.217 127.025 119.800 0.013 0.000 2.312 63 Q HA 0.231 4.572 4.340 0.000 0.000 0.236 63 Q C -1.690 174.296 176.000 -0.023 0.000 0.965 63 Q CA -1.846 53.956 55.803 -0.001 0.000 0.894 63 Q CB 0.528 29.259 28.738 -0.012 0.000 1.225 63 Q HN 0.320 nan 8.270 nan 0.000 0.478 64 P HA -0.114 nan 4.420 nan 0.000 0.218 64 P C 0.502 177.786 177.300 -0.026 0.000 1.148 64 P CA 1.248 64.338 63.100 -0.016 0.000 0.822 64 P CB 0.407 32.102 31.700 -0.008 0.000 0.784 65 N N -1.151 117.532 118.700 -0.028 0.000 2.412 65 N HA -0.005 4.735 4.740 0.000 0.000 0.184 65 N C 0.188 175.673 175.510 -0.042 0.000 1.101 65 N CA 0.540 53.572 53.050 -0.031 0.000 0.881 65 N CB -0.392 38.081 38.487 -0.025 0.000 0.969 65 N HN 0.175 nan 8.380 nan 0.000 0.459 66 D N 0.609 120.976 120.400 -0.054 0.000 2.368 66 D HA 0.068 4.708 4.640 0.000 0.000 0.240 66 D C 0.180 176.427 176.300 -0.088 0.000 1.169 66 D CA 0.710 54.669 54.000 -0.068 0.000 0.906 66 D CB 0.748 41.501 40.800 -0.077 0.000 1.187 66 D HN -0.114 nan 8.370 nan 0.000 0.435 67 T N 0.684 115.187 114.554 -0.084 0.000 2.767 67 T HA 0.424 4.775 4.350 0.000 0.000 0.284 67 T C -0.216 174.415 174.700 -0.115 0.000 0.973 67 T CA -0.567 61.479 62.100 -0.091 0.000 0.996 67 T CB 1.036 69.867 68.868 -0.062 0.000 0.927 67 T HN -0.037 nan 8.240 nan 0.000 0.456 68 V N 2.883 122.705 119.914 -0.154 0.000 2.444 68 V HA 0.757 4.877 4.120 0.000 0.000 0.294 68 V C -0.114 175.916 176.094 -0.107 0.000 1.022 68 V CA -0.862 61.330 62.300 -0.179 0.000 0.850 68 V CB 1.478 33.054 31.823 -0.412 0.000 0.992 68 V HN 1.056 nan 8.190 nan 0.000 0.426 69 A N 5.947 128.758 122.820 -0.015 0.000 2.331 69 A HA 0.834 5.154 4.320 0.000 0.000 0.320 69 A C -0.720 176.944 177.584 0.134 0.000 1.138 69 A CA -0.613 51.471 52.037 0.078 0.000 0.790 69 A CB 0.923 20.050 19.000 0.211 0.000 1.206 69 A HN 0.805 nan 8.150 nan 0.000 0.470 70 L N 3.732 125.020 121.223 0.107 0.000 2.283 70 L HA 0.268 4.608 4.340 0.000 0.000 0.287 70 L C -0.677 176.345 176.870 0.254 0.000 1.073 70 L CA -0.436 54.459 54.840 0.092 0.000 0.822 70 L CB 0.435 42.371 42.059 -0.205 0.000 1.186 70 L HN 0.481 nan 8.230 nan 0.000 0.436 71 I N 5.512 126.264 120.570 0.303 0.000 2.307 71 I HA 0.342 4.512 4.170 0.000 0.000 0.287 71 I C -2.055 174.240 176.117 0.296 0.000 1.054 71 I CA -2.713 58.753 61.300 0.277 0.000 1.218 71 I CB 0.689 38.880 38.000 0.320 0.000 1.398 71 I HN 0.220 nan 8.210 nan 0.000 0.475 72 P HA 0.206 nan 4.420 nan 0.000 0.272 72 P C -2.425 174.964 177.300 0.148 0.000 1.240 72 P CA -1.156 62.081 63.100 0.228 0.000 0.791 72 P CB -0.353 31.464 31.700 0.194 0.000 0.978 73 P HA -0.082 nan 4.420 nan 0.000 0.259 73 P C -0.431 176.904 177.300 0.059 0.000 1.163 73 P CA 0.452 63.590 63.100 0.063 0.000 0.760 73 P CB -0.181 31.549 31.700 0.049 0.000 0.762 74 V N 1.323 121.264 119.914 0.045 0.000 2.649 74 V HA 0.509 4.630 4.120 0.000 0.000 0.292 74 V C 0.633 176.744 176.094 0.028 0.000 1.055 74 V CA 0.112 62.436 62.300 0.040 0.000 1.023 74 V CB 1.354 33.204 31.823 0.044 0.000 0.992 74 V HN 0.589 nan 8.190 nan 0.000 0.480 75 S N 1.456 117.171 115.700 0.025 0.000 2.941 75 S HA 0.488 4.958 4.470 0.000 0.000 0.248 75 S C 0.554 175.164 174.600 0.016 0.000 0.962 75 S CA -0.017 58.195 58.200 0.021 0.000 1.092 75 S CB -0.066 63.149 63.200 0.024 0.000 1.113 75 S HN 1.495 nan 8.310 nan 0.000 0.512 76 G N 0.853 109.662 108.800 0.014 0.000 2.570 76 G HA2 0.594 4.554 3.960 0.000 0.000 0.276 76 G HA3 0.594 4.554 3.960 0.000 0.000 0.276 76 G C 0.718 175.623 174.900 0.009 0.000 1.346 76 G CA 0.165 45.271 45.100 0.009 0.000 1.034 76 G HN 1.518 nan 8.290 nan 0.000 0.512 77 G N 0.000 108.804 108.800 0.007 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 45.104 45.100 0.007 0.000 0.000 77 G HN 0.000 nan 8.290 nan 0.000 0.000