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 2vhm_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL D 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 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 2.161 122.585 120.400 0.041 0.000 2.322 2 K HA 0.271 4.591 4.320 0.000 0.000 0.283 2 K C 0.298 176.970 176.600 0.121 0.000 1.042 2 K CA 0.224 56.541 56.287 0.050 0.000 0.958 2 K CB 1.481 33.990 32.500 0.015 0.000 0.984 2 K HN 0.524 nan 8.250 nan 0.000 0.473 3 T N 2.311 116.942 114.554 0.128 0.000 5.430 3 T HA 0.236 4.586 4.350 0.000 0.000 0.400 3 T C 0.245 175.203 174.700 0.429 0.000 0.998 3 T CA 0.745 62.956 62.100 0.186 0.000 0.892 3 T CB -0.216 68.704 68.868 0.086 0.000 1.448 3 T HN 0.662 nan 8.240 nan 0.000 0.414 4 F N -1.591 118.343 119.950 -0.026 0.000 2.183 4 F HA -0.051 4.476 4.527 0.000 0.000 0.318 4 F C -0.823 174.957 175.800 -0.034 0.000 1.273 4 F CA -0.123 57.858 58.000 -0.032 0.000 0.912 4 F CB -1.313 37.669 39.000 -0.031 0.000 4.135 4 F HN 0.674 nan 8.300 nan 0.000 0.137 5 T N 3.062 117.034 114.554 -0.970 0.000 2.786 5 T HA 0.786 5.136 4.350 0.000 0.000 0.283 5 T C 0.013 173.839 174.700 -1.456 0.000 0.992 5 T CA 0.047 61.474 62.100 -1.121 0.000 0.954 5 T CB 0.655 69.244 68.868 -0.465 0.000 0.934 5 T HN 1.750 nan 8.240 nan 0.000 0.440 6 A N 4.501 126.499 122.820 -1.370 0.000 2.425 6 A HA 0.601 4.921 4.320 0.000 0.000 0.242 6 A C 0.378 177.815 177.584 -0.244 0.000 1.077 6 A CA -0.408 51.377 52.037 -0.419 0.000 0.781 6 A CB 0.207 19.199 19.000 -0.014 0.000 1.020 6 A HN 0.817 nan 8.150 nan 0.000 0.494 7 K N 2.404 122.773 120.400 -0.050 0.000 2.814 7 K HA 0.349 4.669 4.320 0.000 0.000 0.205 7 K C -2.809 173.782 176.600 -0.015 0.000 1.093 7 K CA -1.599 54.636 56.287 -0.086 0.000 1.035 7 K CB 0.291 32.791 32.500 -0.001 0.000 1.220 7 K HN 0.309 nan 8.250 nan 0.000 0.576 8 P HA -0.289 nan 4.420 nan 0.000 0.217 8 P C -0.043 177.273 177.300 0.028 0.000 0.937 8 P CA 2.266 65.362 63.100 -0.006 0.000 1.028 8 P CB 0.167 31.855 31.700 -0.020 0.000 0.735 9 E N -2.815 117.409 120.200 0.040 0.000 3.432 9 E HA 0.060 4.410 4.350 0.000 0.000 0.228 9 E C -0.336 176.301 176.600 0.061 0.000 1.063 9 E CA 0.418 56.847 56.400 0.048 0.000 1.389 9 E CB -1.473 28.248 29.700 0.036 0.000 1.172 9 E HN 0.376 nan 8.360 nan 0.000 0.383 10 T N -2.291 112.318 114.554 0.090 0.000 0.541 10 T HA -0.247 4.103 4.350 0.000 0.000 0.774 10 T C 0.686 175.453 174.700 0.112 0.000 0.992 10 T CA 0.978 63.161 62.100 0.139 0.000 4.077 10 T CB -1.035 67.893 68.868 0.101 0.000 2.303 10 T HN 1.089 nan 8.240 nan 0.000 0.398 11 V N -1.090 118.906 119.914 0.136 0.000 5.998 11 V HA 0.270 4.390 4.120 0.000 0.000 0.979 11 V C -0.593 175.557 176.094 0.094 0.000 2.726 11 V CA 0.730 63.083 62.300 0.088 0.000 4.919 11 V CB -0.134 31.728 31.823 0.065 0.000 0.516 11 V HN 1.172 nan 8.190 nan 0.000 0.660 12 K N 1.368 121.823 120.400 0.091 0.000 2.501 12 K HA 0.728 5.048 4.320 0.000 0.000 0.252 12 K C -0.866 175.608 176.600 -0.209 0.000 0.934 12 K CA -0.453 55.793 56.287 -0.068 0.000 0.797 12 K CB 2.679 35.114 32.500 -0.108 0.000 1.270 12 K HN 0.407 nan 8.250 nan 0.000 0.431 13 R N 1.465 121.778 120.500 -0.310 0.000 2.929 13 R HA 0.468 4.808 4.340 0.000 0.000 0.259 13 R C -0.896 175.085 176.300 -0.532 0.000 1.141 13 R CA -0.699 55.165 56.100 -0.394 0.000 0.991 13 R CB 1.250 31.272 30.300 -0.464 0.000 1.287 13 R HN 0.631 nan 8.270 nan 0.000 0.450 14 D N -1.835 118.230 120.400 -0.557 0.000 3.158 14 D HA 0.426 5.066 4.640 0.000 0.000 0.314 14 D C -0.993 175.181 176.300 -0.212 0.000 1.308 14 D CA -0.401 53.256 54.000 -0.572 0.000 1.001 14 D CB 0.909 41.668 40.800 -0.068 0.000 1.389 14 D HN 0.611 nan 8.370 nan 0.000 0.595 15 W N -1.402 120.063 121.300 0.275 0.000 0.803 15 W HA 0.372 5.032 4.660 0.000 0.000 0.155 15 W C -1.269 175.419 176.519 0.281 0.000 0.662 15 W CA -0.731 56.748 57.345 0.224 0.000 0.664 15 W CB -1.828 27.683 29.460 0.084 0.000 0.754 15 W HN 0.121 nan 8.180 nan 0.000 0.378 16 Y N 1.696 122.256 120.300 0.433 0.000 2.452 16 Y HA 0.338 4.888 4.550 0.000 0.000 0.355 16 Y C 0.867 176.892 175.900 0.208 0.000 1.266 16 Y CA -0.642 57.618 58.100 0.268 0.000 1.514 16 Y CB -0.022 38.552 38.460 0.189 0.000 1.363 16 Y HN -0.230 nan 8.280 nan 0.000 0.677 17 V N 0.783 120.889 119.914 0.320 0.000 2.924 17 V HA 0.466 4.586 4.120 0.000 0.000 0.300 17 V C -1.323 174.883 176.094 0.185 0.000 1.227 17 V CA -0.912 61.531 62.300 0.239 0.000 0.954 17 V CB 2.299 34.269 31.823 0.244 0.000 1.055 17 V HN 0.452 nan 8.190 nan 0.000 0.429 18 V N 3.923 123.930 119.914 0.154 0.000 2.686 18 V HA 0.352 4.472 4.120 0.000 0.000 0.306 18 V C 0.486 176.639 176.094 0.098 0.000 1.065 18 V CA -0.351 62.022 62.300 0.122 0.000 0.894 18 V CB 2.173 34.068 31.823 0.120 0.000 1.004 18 V HN 1.065 nan 8.190 nan 0.000 0.424 19 D N 3.936 124.387 120.400 0.085 0.000 2.084 19 D HA -0.116 4.524 4.640 0.000 0.000 0.194 19 D C 1.269 177.607 176.300 0.063 0.000 0.990 19 D CA 1.996 56.041 54.000 0.074 0.000 0.826 19 D CB 0.181 41.018 40.800 0.062 0.000 0.971 19 D HN 1.179 nan 8.370 nan 0.000 0.453 20 A N -0.585 122.269 122.820 0.057 0.000 1.485 20 A HA -0.353 3.967 4.320 0.000 0.000 0.220 20 A C 2.136 179.745 177.584 0.041 0.000 0.519 20 A CA 3.767 55.833 52.037 0.048 0.000 1.115 20 A CB -2.767 16.261 19.000 0.047 0.000 1.457 20 A HN 0.902 nan 8.150 nan 0.000 0.718 21 T N 0.054 114.632 114.554 0.040 0.000 2.634 21 T HA -0.090 4.260 4.350 0.000 0.000 0.256 21 T C 1.975 176.693 174.700 0.029 0.000 1.131 21 T CA 2.649 64.768 62.100 0.032 0.000 1.149 21 T CB -1.880 67.007 68.868 0.031 0.000 0.849 21 T HN 2.537 nan 8.240 nan 0.000 0.457 22 G N 2.853 111.672 108.800 0.031 0.000 2.109 22 G HA2 0.251 4.211 3.960 0.000 0.000 0.249 22 G HA3 0.251 4.211 3.960 0.000 0.000 0.249 22 G C 0.046 174.962 174.900 0.028 0.000 1.126 22 G CA -0.180 44.937 45.100 0.028 0.000 0.923 22 G HN 0.971 nan 8.290 nan 0.000 0.439 23 K N 1.881 122.296 120.400 0.024 0.000 2.024 23 K HA 0.063 4.383 4.320 0.000 0.000 0.210 23 K C 1.160 177.775 176.600 0.025 0.000 1.181 23 K CA 0.742 57.043 56.287 0.024 0.000 1.234 23 K CB -0.595 31.917 32.500 0.020 0.000 1.179 23 K HN 0.390 nan 8.250 nan 0.000 0.230 24 T N -0.893 113.678 114.554 0.028 0.000 3.034 24 T HA 0.080 4.430 4.350 0.000 0.000 0.248 24 T C 0.279 174.996 174.700 0.029 0.000 1.040 24 T CA -0.279 61.838 62.100 0.029 0.000 1.107 24 T CB -0.449 68.439 68.868 0.034 0.000 0.932 24 T HN 0.491 nan 8.240 nan 0.000 0.474 25 L N 0.744 121.986 121.223 0.031 0.000 3.997 25 L HA -0.179 4.161 4.340 0.000 0.000 0.532 25 L C 1.141 178.029 176.870 0.031 0.000 1.004 25 L CA 0.801 55.660 54.840 0.032 0.000 0.791 25 L CB -2.353 39.725 42.059 0.032 0.000 0.365 25 L HN 0.735 nan 8.230 nan 0.000 0.983 26 G N 2.774 111.594 108.800 0.033 0.000 3.799 26 G HA2 -0.462 3.498 3.960 0.000 0.000 0.223 26 G HA3 -0.462 3.498 3.960 0.000 0.000 0.223 26 G C 1.328 176.243 174.900 0.025 0.000 1.534 26 G CA 1.001 46.117 45.100 0.028 0.000 1.480 26 G HN 0.877 nan 8.290 nan 0.000 0.698 27 R N 0.353 120.868 120.500 0.024 0.000 2.170 27 R HA 0.025 4.365 4.340 0.000 0.000 0.242 27 R C 2.590 178.909 176.300 0.033 0.000 1.145 27 R CA 1.347 57.462 56.100 0.025 0.000 0.984 27 R CB -0.556 29.759 30.300 0.024 0.000 0.869 27 R HN 0.598 nan 8.270 nan 0.000 0.455 28 L N 0.417 121.661 121.223 0.035 0.000 2.017 28 L HA -0.162 4.178 4.340 0.000 0.000 0.208 28 L C 2.305 179.198 176.870 0.039 0.000 1.073 28 L CA 1.611 56.476 54.840 0.042 0.000 0.745 28 L CB -0.636 41.448 42.059 0.042 0.000 0.894 28 L HN 0.152 nan 8.230 nan 0.000 0.432 29 A N 0.191 123.030 122.820 0.033 0.000 1.915 29 A HA -0.348 3.972 4.320 0.000 0.000 0.220 29 A C 2.273 179.872 177.584 0.025 0.000 1.198 29 A CA 3.076 55.130 52.037 0.028 0.000 0.647 29 A CB -1.382 17.633 19.000 0.024 0.000 0.825 29 A HN 0.701 nan 8.150 nan 0.000 0.456 30 T N -1.374 113.196 114.554 0.027 0.000 2.428 30 T HA -0.273 4.077 4.350 0.000 0.000 0.248 30 T C 1.447 176.169 174.700 0.038 0.000 1.284 30 T CA 1.907 64.024 62.100 0.029 0.000 1.217 30 T CB -0.749 68.138 68.868 0.032 0.000 0.864 30 T HN 0.454 nan 8.240 nan 0.000 0.402 31 E N 0.834 121.073 120.200 0.066 0.000 2.510 31 E HA 0.168 4.518 4.350 0.000 0.000 0.202 31 E C 1.717 178.332 176.600 0.026 0.000 1.072 31 E CA 0.024 56.481 56.400 0.095 0.000 0.883 31 E CB -0.437 29.395 29.700 0.221 0.000 0.818 31 E HN 0.538 nan 8.360 nan 0.000 0.548 32 L N -1.286 119.948 121.223 0.018 0.000 2.529 32 L HA 0.159 4.499 4.340 0.000 0.000 0.223 32 L C 1.526 178.385 176.870 -0.019 0.000 1.113 32 L CA 0.455 55.293 54.840 -0.002 0.000 0.861 32 L CB 0.162 42.232 42.059 0.018 0.000 1.012 32 L HN 0.203 nan 8.230 nan 0.000 0.461 33 A N -1.381 121.432 122.820 -0.013 0.000 2.009 33 A HA 0.082 4.402 4.320 0.000 0.000 0.197 33 A C 2.087 179.653 177.584 -0.029 0.000 1.471 33 A CA -0.219 51.810 52.037 -0.014 0.000 0.973 33 A CB -0.105 18.896 19.000 0.001 0.000 1.020 33 A HN 0.088 nan 8.150 nan 0.000 0.476 34 R N 0.491 120.980 120.500 -0.019 0.000 2.081 34 R HA -0.030 4.310 4.340 0.000 0.000 0.235 34 R C 1.878 178.130 176.300 -0.080 0.000 1.131 34 R CA 1.503 57.593 56.100 -0.017 0.000 0.960 34 R CB -0.554 29.767 30.300 0.035 0.000 0.856 34 R HN 0.333 nan 8.270 nan 0.000 0.436 35 R N 0.388 120.795 120.500 -0.154 0.000 2.316 35 R HA 0.091 4.431 4.340 0.000 0.000 0.202 35 R C 1.748 177.912 176.300 -0.227 0.000 1.029 35 R CA 0.576 56.486 56.100 -0.317 0.000 1.018 35 R CB -0.455 29.559 30.300 -0.477 0.000 0.888 35 R HN 0.243 nan 8.270 nan 0.000 0.471 36 L N -1.224 119.921 121.223 -0.130 0.000 2.567 36 L HA 0.209 4.549 4.340 0.000 0.000 0.225 36 L C 2.010 178.843 176.870 -0.062 0.000 1.119 36 L CA 0.342 55.128 54.840 -0.090 0.000 0.871 36 L CB 0.050 42.080 42.059 -0.048 0.000 1.036 36 L HN 0.115 nan 8.230 nan 0.000 0.459 37 R N -0.774 119.690 120.500 -0.061 0.000 2.086 37 R HA 0.293 4.633 4.340 0.000 0.000 0.194 37 R C 0.122 176.401 176.300 -0.035 0.000 1.312 37 R CA 0.762 56.842 56.100 -0.034 0.000 1.145 37 R CB 0.817 31.102 30.300 -0.026 0.000 1.050 37 R HN 0.103 nan 8.270 nan 0.000 0.479 38 G N 1.389 110.167 108.800 -0.038 0.000 3.112 38 G HA2 -0.007 3.953 3.960 0.000 0.000 0.234 38 G HA3 -0.007 3.953 3.960 0.000 0.000 0.234 38 G C -0.707 174.202 174.900 0.015 0.000 3.847 38 G CA -0.340 44.739 45.100 -0.034 0.000 0.449 38 G HN 0.195 nan 8.290 nan 0.000 0.332 39 K N 0.267 120.680 120.400 0.022 0.000 2.165 39 K HA 0.178 4.498 4.320 0.000 0.000 0.213 39 K C 1.999 178.721 176.600 0.203 0.000 1.036 39 K CA 0.736 57.105 56.287 0.137 0.000 0.981 39 K CB -0.159 32.488 32.500 0.244 0.000 1.059 39 K HN 0.503 nan 8.250 nan 0.000 0.457 40 H N 0.832 119.910 119.070 0.014 0.000 2.355 40 H HA -0.251 4.306 4.556 0.000 0.000 0.282 40 H C 0.520 175.863 175.328 0.025 0.000 1.131 40 H CA 1.391 57.454 56.048 0.026 0.000 1.158 40 H CB -0.558 29.226 29.762 0.036 0.000 1.351 40 H HN 0.218 nan 8.280 nan 0.000 0.469 41 K N 1.424 121.900 120.400 0.127 0.000 2.437 41 K HA 0.115 4.435 4.320 0.000 0.000 0.277 41 K C 0.267 176.915 176.600 0.079 0.000 1.073 41 K CA 0.367 56.690 56.287 0.060 0.000 1.105 41 K CB 0.392 32.887 32.500 -0.008 0.000 0.881 41 K HN 0.316 nan 8.250 nan 0.000 0.475 42 A N 5.083 127.952 122.820 0.082 0.000 2.564 42 A HA 0.122 4.442 4.320 0.000 0.000 0.279 42 A C -0.551 177.079 177.584 0.078 0.000 1.232 42 A CA -0.304 51.776 52.037 0.073 0.000 0.950 42 A CB 0.039 19.076 19.000 0.062 0.000 1.138 42 A HN 0.869 nan 8.150 nan 0.000 0.526 43 E N -2.554 117.719 120.200 0.121 0.000 2.459 43 E HA 0.508 4.858 4.350 0.000 0.000 0.275 43 E C -0.959 175.808 176.600 0.279 0.000 0.987 43 E CA -1.336 55.162 56.400 0.163 0.000 0.828 43 E CB 0.462 30.296 29.700 0.225 0.000 1.428 43 E HN 0.179 nan 8.360 nan 0.000 0.457 44 Y N 0.247 120.526 120.300 -0.036 0.000 3.091 44 Y HA -0.219 4.331 4.550 0.000 0.000 0.189 44 Y C -0.177 175.718 175.900 -0.008 0.000 1.520 44 Y CA 0.594 58.678 58.100 -0.027 0.000 1.121 44 Y CB -1.997 36.454 38.460 -0.016 0.000 1.411 44 Y HN 0.567 nan 8.280 nan 0.000 0.459 45 T N 1.045 115.632 114.554 0.056 0.000 2.596 45 T HA -0.007 4.343 4.350 0.000 0.000 0.252 45 T C -1.095 173.685 174.700 0.132 0.000 1.033 45 T CA -0.540 61.598 62.100 0.064 0.000 1.215 45 T CB 0.717 69.578 68.868 -0.012 0.000 1.011 45 T HN 0.324 nan 8.240 nan 0.000 0.498 46 P HA 0.036 nan 4.420 nan 0.000 0.298 46 P C 0.710 178.178 177.300 0.280 0.000 1.404 46 P CA 0.444 63.663 63.100 0.199 0.000 0.795 46 P CB 0.111 31.908 31.700 0.161 0.000 1.842 47 H N -3.585 115.511 119.070 0.044 0.000 5.124 47 H HA -0.201 4.355 4.556 0.000 0.000 0.068 47 H C 1.190 176.543 175.328 0.043 0.000 0.548 47 H CA 1.835 57.908 56.048 0.040 0.000 1.054 47 H CB -2.518 27.270 29.762 0.043 0.000 0.498 47 H HN 0.004 nan 8.280 nan 0.000 0.739 48 V N 0.315 120.335 119.914 0.177 0.000 5.049 48 V HA 0.142 4.262 4.120 0.000 0.000 0.272 48 V C 1.340 177.490 176.094 0.093 0.000 1.299 48 V CA 0.279 62.646 62.300 0.112 0.000 0.684 48 V CB 0.214 32.103 31.823 0.110 0.000 1.251 48 V HN 0.218 nan 8.190 nan 0.000 0.380 49 D N -0.733 119.719 120.400 0.087 0.000 2.356 49 D HA 0.511 5.151 4.640 0.000 0.000 0.258 49 D C 0.423 176.780 176.300 0.095 0.000 1.279 49 D CA 0.840 54.887 54.000 0.079 0.000 1.016 49 D CB 0.855 41.700 40.800 0.075 0.000 1.107 49 D HN 0.813 nan 8.370 nan 0.000 0.544 50 T N -2.998 111.607 114.554 0.086 0.000 2.607 50 T HA 0.467 4.817 4.350 0.000 0.000 0.217 50 T C -0.762 173.959 174.700 0.035 0.000 2.230 50 T CA 0.710 62.862 62.100 0.088 0.000 0.921 50 T CB -0.423 68.494 68.868 0.082 0.000 2.381 50 T HN 1.011 nan 8.240 nan 0.000 0.330 51 G N 0.266 109.061 108.800 -0.008 0.000 2.347 51 G HA2 0.416 4.376 3.960 0.000 0.000 0.341 51 G HA3 0.416 4.376 3.960 0.000 0.000 0.341 51 G C -1.869 172.987 174.900 -0.073 0.000 1.287 51 G CA 0.568 45.660 45.100 -0.015 0.000 0.984 51 G HN 1.216 nan 8.290 nan 0.000 0.526 52 D N -2.088 118.294 120.400 -0.030 0.000 2.969 52 D HA 0.279 4.919 4.640 0.000 0.000 0.127 52 D C -0.453 175.843 176.300 -0.006 0.000 0.974 52 D CA -0.374 53.570 54.000 -0.094 0.000 1.703 52 D CB -0.548 40.105 40.800 -0.244 0.000 1.540 52 D HN 0.551 nan 8.370 nan 0.000 0.821 53 Y N 1.570 121.783 120.300 -0.145 0.000 2.986 53 Y HA 0.167 4.717 4.550 0.000 0.000 0.342 53 Y C 1.143 177.001 175.900 -0.071 0.000 1.275 53 Y CA 0.556 58.613 58.100 -0.070 0.000 1.527 53 Y CB 0.289 38.756 38.460 0.012 0.000 1.296 53 Y HN 0.314 nan 8.280 nan 0.000 0.628 54 I N 3.016 123.623 120.570 0.061 0.000 3.006 54 I HA 0.406 4.576 4.170 0.000 0.000 0.306 54 I C -1.083 175.075 176.117 0.068 0.000 1.250 54 I CA -0.804 60.539 61.300 0.072 0.000 0.996 54 I CB 2.731 40.722 38.000 -0.015 0.000 1.261 54 I HN 0.287 nan 8.210 nan 0.000 0.442 55 I N 4.295 124.935 120.570 0.116 0.000 2.529 55 I HA 0.311 4.482 4.170 0.000 0.000 0.284 55 I C -0.580 175.587 176.117 0.083 0.000 1.088 55 I CA -0.623 60.727 61.300 0.084 0.000 1.062 55 I CB 1.971 40.044 38.000 0.123 0.000 1.218 55 I HN 0.134 nan 8.210 nan 0.000 0.442 56 V N 5.985 125.927 119.914 0.047 0.000 3.036 56 V HA 0.474 4.594 4.120 0.000 0.000 0.308 56 V C 0.059 176.201 176.094 0.080 0.000 1.070 56 V CA -0.657 61.676 62.300 0.056 0.000 1.056 56 V CB 1.750 33.591 31.823 0.030 0.000 1.084 56 V HN 0.374 nan 8.190 nan 0.000 0.471 57 L N 1.794 123.066 121.223 0.080 0.000 2.309 57 L HA 0.527 4.867 4.340 0.000 0.000 0.261 57 L C 0.808 177.723 176.870 0.075 0.000 1.021 57 L CA -0.394 54.502 54.840 0.094 0.000 0.823 57 L CB 1.218 43.331 42.059 0.090 0.000 1.366 57 L HN 0.874 nan 8.230 nan 0.000 0.423 58 N N 2.098 120.845 118.700 0.080 0.000 2.906 58 N HA -0.443 4.297 4.740 0.000 0.000 0.167 58 N C 1.039 176.574 175.510 0.041 0.000 0.187 58 N CA 3.587 56.671 53.050 0.057 0.000 2.060 58 N CB -1.106 37.407 38.487 0.043 0.000 1.161 58 N HN 1.146 nan 8.380 nan 0.000 0.425 59 A N -0.866 121.975 122.820 0.036 0.000 3.275 59 A HA -0.320 4.000 4.320 0.000 0.000 0.241 59 A C 0.918 178.515 177.584 0.021 0.000 0.607 59 A CA 2.239 54.292 52.037 0.028 0.000 1.181 59 A CB -2.745 16.268 19.000 0.022 0.000 1.304 59 A HN 1.156 nan 8.150 nan 0.000 0.682 60 D N -0.417 119.993 120.400 0.017 0.000 2.629 60 D HA 0.187 4.827 4.640 0.000 0.000 0.259 60 D C 0.187 176.493 176.300 0.010 0.000 1.305 60 D CA 0.955 54.960 54.000 0.009 0.000 0.937 60 D CB -0.092 40.710 40.800 0.004 0.000 1.055 60 D HN 0.394 nan 8.370 nan 0.000 0.471 61 K N 0.497 120.906 120.400 0.016 0.000 2.729 61 K HA 0.214 4.534 4.320 0.000 0.000 0.269 61 K C -1.318 175.295 176.600 0.022 0.000 1.065 61 K CA -0.636 55.661 56.287 0.016 0.000 1.000 61 K CB 1.999 34.509 32.500 0.015 0.000 1.283 61 K HN 0.027 nan 8.250 nan 0.000 0.491 62 V N 0.548 120.475 119.914 0.022 0.000 2.818 62 V HA 0.265 4.385 4.120 0.000 0.000 0.256 62 V C 1.255 177.365 176.094 0.026 0.000 0.925 62 V CA -0.442 61.874 62.300 0.026 0.000 0.908 62 V CB 0.766 32.608 31.823 0.031 0.000 1.052 62 V HN 0.589 nan 8.190 nan 0.000 0.498 63 A N 2.683 125.516 122.820 0.023 0.000 2.030 63 A HA -0.151 4.169 4.320 0.000 0.000 0.226 63 A C 1.267 178.867 177.584 0.026 0.000 1.282 63 A CA 2.418 54.468 52.037 0.022 0.000 0.691 63 A CB -0.602 18.409 19.000 0.019 0.000 0.829 63 A HN 2.101 nan 8.150 nan 0.000 0.497 64 V N -1.030 118.901 119.914 0.028 0.000 3.478 64 V HA -0.191 3.929 4.120 0.000 0.000 0.490 64 V C 1.327 177.437 176.094 0.027 0.000 0.682 64 V CA 1.099 63.418 62.300 0.032 0.000 2.029 64 V CB -2.810 29.038 31.823 0.041 0.000 2.466 64 V HN 2.288 nan 8.190 nan 0.000 0.504 65 T N 2.970 117.538 114.554 0.023 0.000 1.665 65 T HA -0.299 4.051 4.350 0.000 0.000 0.074 65 T C 1.339 176.050 174.700 0.018 0.000 1.781 65 T CA 2.509 64.620 62.100 0.019 0.000 0.699 65 T CB -1.012 67.866 68.868 0.016 0.000 0.764 65 T HN 2.417 nan 8.240 nan 0.000 0.387 66 G N 0.319 109.130 108.800 0.018 0.000 2.583 66 G HA2 0.287 4.247 3.960 0.000 0.000 0.214 66 G HA3 0.287 4.247 3.960 0.000 0.000 0.214 66 G C 1.246 176.160 174.900 0.022 0.000 2.072 66 G CA 0.709 45.820 45.100 0.018 0.000 0.745 66 G HN 0.776 nan 8.290 nan 0.000 0.762 67 N N 0.490 119.203 118.700 0.023 0.000 2.396 67 N HA -0.038 4.702 4.740 0.000 0.000 0.180 67 N C 2.037 177.568 175.510 0.037 0.000 1.028 67 N CA 0.336 53.403 53.050 0.028 0.000 0.893 67 N CB -0.028 38.475 38.487 0.026 0.000 0.967 67 N HN 0.125 nan 8.380 nan 0.000 0.440 68 K N 1.130 121.549 120.400 0.033 0.000 2.117 68 K HA -0.239 4.081 4.320 0.000 0.000 0.215 68 K C 1.836 178.473 176.600 0.061 0.000 1.053 68 K CA 1.078 57.388 56.287 0.039 0.000 0.935 68 K CB -0.364 32.156 32.500 0.033 0.000 0.719 68 K HN 0.295 nan 8.250 nan 0.000 0.460 69 R N 0.214 120.750 120.500 0.059 0.000 2.154 69 R HA -0.139 4.201 4.340 0.000 0.000 0.248 69 R C 1.837 178.194 176.300 0.095 0.000 1.155 69 R CA 2.086 58.227 56.100 0.068 0.000 0.979 69 R CB -0.077 30.251 30.300 0.046 0.000 0.869 69 R HN 0.299 nan 8.270 nan 0.000 0.452 70 T N -0.817 113.797 114.554 0.099 0.000 3.044 70 T HA 0.033 4.383 4.350 0.000 0.000 0.255 70 T C 0.686 175.518 174.700 0.220 0.000 1.073 70 T CA 0.734 62.922 62.100 0.146 0.000 1.125 70 T CB 0.145 69.078 68.868 0.107 0.000 0.908 70 T HN 0.241 nan 8.240 nan 0.000 0.480 71 D N 0.887 121.364 120.400 0.128 0.000 2.725 71 D HA 0.127 4.767 4.640 0.000 0.000 0.269 71 D C 0.812 177.122 176.300 0.016 0.000 1.018 71 D CA 0.166 54.206 54.000 0.067 0.000 0.956 71 D CB -0.314 40.509 40.800 0.039 0.000 1.141 71 D HN 0.284 nan 8.370 nan 0.000 0.478 72 K N 1.797 122.218 120.400 0.034 0.000 2.547 72 K HA 0.002 4.322 4.320 0.000 0.000 0.275 72 K C -0.432 176.177 176.600 0.015 0.000 1.001 72 K CA 0.187 56.479 56.287 0.008 0.000 1.111 72 K CB 0.442 32.974 32.500 0.054 0.000 0.832 72 K HN -0.071 nan 8.250 nan 0.000 0.485 73 V N 4.621 124.445 119.914 -0.150 0.000 3.126 73 V HA 0.420 4.540 4.120 0.000 0.000 0.314 73 V C -0.834 174.996 176.094 -0.440 0.000 1.138 73 V CA -0.404 61.736 62.300 -0.268 0.000 1.034 73 V CB 1.653 33.133 31.823 -0.573 0.000 1.075 73 V HN 0.909 nan 8.190 nan 0.000 0.442 74 Y N 1.602 121.483 120.300 -0.699 0.000 2.701 74 Y HA 0.471 5.021 4.550 0.000 0.000 0.275 74 Y C -0.284 175.356 175.900 -0.434 0.000 1.133 74 Y CA -0.161 57.640 58.100 -0.497 0.000 1.241 74 Y CB -0.114 38.144 38.460 -0.336 0.000 1.389 74 Y HN 0.671 nan 8.280 nan 0.000 0.486 75 Y N 0.377 120.658 120.300 -0.032 0.000 2.709 75 Y HA -0.294 4.256 4.550 0.000 0.000 0.055 75 Y C 0.556 176.401 175.900 -0.090 0.000 1.885 75 Y CA 0.314 58.397 58.100 -0.028 0.000 1.256 75 Y CB -1.513 36.928 38.460 -0.032 0.000 1.910 75 Y HN 0.326 nan 8.280 nan 0.000 0.286 76 H N 0.488 119.699 119.070 0.235 0.000 2.379 76 H HA 0.112 4.668 4.556 0.000 0.000 0.308 76 H C 0.550 176.009 175.328 0.219 0.000 1.047 76 H CA 0.939 57.094 56.048 0.179 0.000 1.371 76 H CB 0.211 30.047 29.762 0.124 0.000 1.449 76 H HN 0.680 nan 8.280 nan 0.000 0.564 77 H N -0.315 118.884 119.070 0.215 0.000 3.851 77 H HA -0.181 4.375 4.556 0.000 0.000 0.284 77 H C 1.016 176.411 175.328 0.111 0.000 0.720 77 H CA 0.386 56.508 56.048 0.125 0.000 0.826 77 H CB -0.051 29.753 29.762 0.068 0.000 1.345 77 H HN 0.504 nan 8.280 nan 0.000 0.314 78 T N 1.597 116.031 114.554 -0.201 0.000 3.057 78 T HA 0.238 4.588 4.350 0.000 0.000 0.254 78 T C 2.143 176.766 174.700 -0.129 0.000 1.094 78 T CA 0.773 62.866 62.100 -0.012 0.000 1.088 78 T CB 0.072 69.021 68.868 0.134 0.000 0.934 78 T HN 1.606 nan 8.240 nan 0.000 0.497 79 G N 1.719 110.312 108.800 -0.345 0.000 2.228 79 G HA2 -0.321 3.639 3.960 0.000 0.000 0.270 79 G HA3 -0.321 3.639 3.960 0.000 0.000 0.270 79 G C 0.478 175.276 174.900 -0.171 0.000 0.976 79 G CA 0.600 45.642 45.100 -0.097 0.000 0.636 79 G HN 0.711 nan 8.290 nan 0.000 0.542 80 H N 0.278 119.308 119.070 -0.066 0.000 3.383 80 H HA 0.172 4.728 4.556 0.000 0.000 0.283 80 H C 2.076 177.378 175.328 -0.044 0.000 1.218 80 H CA 0.369 56.394 56.048 -0.038 0.000 1.223 80 H CB -0.474 29.265 29.762 -0.039 0.000 1.352 80 H HN 0.511 nan 8.280 nan 0.000 0.654 81 I N 1.633 122.215 120.570 0.019 0.000 4.886 81 I HA -0.450 3.720 4.170 0.000 0.000 0.042 81 I C 2.045 178.164 176.117 0.003 0.000 0.635 81 I CA 2.404 63.712 61.300 0.014 0.000 0.288 81 I CB -1.097 36.925 38.000 0.036 0.000 0.358 81 I HN 0.620 nan 8.210 nan 0.000 0.156 82 G N 0.351 109.163 108.800 0.020 0.000 2.280 82 G HA2 0.040 4.000 3.960 0.000 0.000 0.282 82 G HA3 0.040 4.000 3.960 0.000 0.000 0.282 82 G C 1.390 176.294 174.900 0.007 0.000 1.000 82 G CA 1.218 46.325 45.100 0.012 0.000 0.751 82 G HN 2.512 nan 8.290 nan 0.000 0.515 83 G N -1.510 107.298 108.800 0.012 0.000 2.402 83 G HA2 0.041 4.001 3.960 0.000 0.000 0.241 83 G HA3 0.041 4.001 3.960 0.000 0.000 0.241 83 G C 0.407 175.309 174.900 0.004 0.000 0.871 83 G CA 0.304 45.419 45.100 0.025 0.000 1.232 83 G HN 1.112 nan 8.290 nan 0.000 0.369 84 I N 0.995 121.537 120.570 -0.048 0.000 4.875 84 I HA 0.772 4.942 4.170 0.000 0.000 0.158 84 I C 1.090 177.222 176.117 0.025 0.000 1.419 84 I CA -0.321 60.907 61.300 -0.120 0.000 1.084 84 I CB -0.313 37.386 38.000 -0.501 0.000 1.724 84 I HN 0.792 nan 8.210 nan 0.000 0.854 85 K N 0.518 120.966 120.400 0.081 0.000 5.875 85 K HA -0.111 4.209 4.320 0.000 0.000 0.758 85 K C -1.508 175.198 176.600 0.176 0.000 2.396 85 K CA 0.285 56.693 56.287 0.202 0.000 1.789 85 K CB -0.605 31.992 32.500 0.161 0.000 2.723 85 K HN 0.603 nan 8.250 nan 0.000 0.169 86 Q N 2.372 122.325 119.800 0.255 0.000 3.090 86 Q HA 0.460 4.800 4.340 0.000 0.000 0.241 86 Q C -0.436 175.720 176.000 0.260 0.000 0.958 86 Q CA -0.163 55.781 55.803 0.235 0.000 0.715 86 Q CB 1.581 30.466 28.738 0.246 0.000 1.298 86 Q HN 0.649 nan 8.270 nan 0.000 0.468 87 A N 1.956 124.918 122.820 0.238 0.000 2.498 87 A HA 0.526 4.846 4.320 0.000 0.000 0.239 87 A C 0.302 177.862 177.584 -0.040 0.000 1.068 87 A CA 0.503 52.586 52.037 0.076 0.000 0.766 87 A CB 0.196 19.262 19.000 0.110 0.000 1.003 87 A HN 0.619 nan 8.150 nan 0.000 0.497 88 T N -0.218 114.234 114.554 -0.169 0.000 3.097 88 T HA 0.541 4.891 4.350 0.000 0.000 0.332 88 T C -0.457 174.213 174.700 -0.049 0.000 1.269 88 T CA -0.619 61.462 62.100 -0.032 0.000 1.076 88 T CB 0.308 69.235 68.868 0.099 0.000 1.209 88 T HN 0.375 nan 8.240 nan 0.000 0.474 89 F N 1.325 121.265 119.950 -0.017 0.000 2.399 89 F HA 0.389 4.916 4.527 0.000 0.000 0.313 89 F C 2.145 177.931 175.800 -0.025 0.000 1.202 89 F CA -0.860 57.139 58.000 -0.003 0.000 1.192 89 F CB 0.558 39.554 39.000 -0.006 0.000 1.256 89 F HN 0.626 nan 8.300 nan 0.000 0.558 90 E N 0.889 121.231 120.200 0.237 0.000 2.028 90 E HA -0.207 4.143 4.350 0.000 0.000 0.191 90 E C 1.984 178.632 176.600 0.080 0.000 0.988 90 E CA 1.299 57.774 56.400 0.126 0.000 0.799 90 E CB -0.302 29.488 29.700 0.151 0.000 0.755 90 E HN 0.810 nan 8.360 nan 0.000 0.447 91 E N 0.092 120.363 120.200 0.118 0.000 2.068 91 E HA -0.261 4.089 4.350 0.000 0.000 0.207 91 E C 2.179 178.757 176.600 -0.037 0.000 1.032 91 E CA 1.929 58.337 56.400 0.014 0.000 0.839 91 E CB -0.176 29.492 29.700 -0.054 0.000 0.758 91 E HN 0.213 nan 8.360 nan 0.000 0.457 92 M N -0.023 119.581 119.600 0.007 0.000 2.288 92 M HA -0.006 4.474 4.480 0.000 0.000 0.266 92 M C 2.204 178.500 176.300 -0.006 0.000 1.072 92 M CA 0.742 56.021 55.300 -0.034 0.000 1.132 92 M CB 0.163 32.801 32.600 0.062 0.000 1.386 92 M HN 0.210 nan 8.290 nan 0.000 0.432 93 I N -0.286 120.271 120.570 -0.022 0.000 3.059 93 I HA -0.057 4.113 4.170 0.000 0.000 0.270 93 I C 1.806 177.862 176.117 -0.102 0.000 1.238 93 I CA 0.443 61.675 61.300 -0.113 0.000 1.478 93 I CB 0.081 37.882 38.000 -0.332 0.000 1.097 93 I HN 0.211 nan 8.210 nan 0.000 0.455 94 A N 0.509 123.287 122.820 -0.069 0.000 2.235 94 A HA 0.018 4.338 4.320 0.000 0.000 0.208 94 A C 1.582 179.142 177.584 -0.040 0.000 1.172 94 A CA 0.186 52.195 52.037 -0.048 0.000 0.786 94 A CB -0.531 18.452 19.000 -0.027 0.000 0.804 94 A HN 0.365 nan 8.150 nan 0.000 0.479 95 R N 0.131 120.604 120.500 -0.045 0.000 2.788 95 R HA 0.224 4.564 4.340 0.000 0.000 0.264 95 R C -0.115 176.164 176.300 -0.034 0.000 1.267 95 R CA -0.076 56.000 56.100 -0.040 0.000 1.213 95 R CB 0.010 30.283 30.300 -0.045 0.000 1.256 95 R HN 0.131 nan 8.270 nan 0.000 0.556 96 R N 0.654 121.133 120.500 -0.035 0.000 2.203 96 R HA 0.034 4.374 4.340 0.000 0.000 0.183 96 R C -3.109 173.171 176.300 -0.033 0.000 1.069 96 R CA -0.830 55.252 56.100 -0.030 0.000 0.726 96 R CB 0.244 30.525 30.300 -0.032 0.000 1.427 96 R HN -0.006 nan 8.270 nan 0.000 0.305 97 P HA 0.077 nan 4.420 nan 0.000 0.237 97 P C 0.048 177.335 177.300 -0.021 0.000 1.788 97 P CA 0.192 63.279 63.100 -0.022 0.000 1.061 97 P CB 0.189 31.884 31.700 -0.010 0.000 1.967 98 E N 0.400 120.588 120.200 -0.021 0.000 3.232 98 E HA 0.304 4.654 4.350 0.000 0.000 0.248 98 E C 0.124 176.725 176.600 0.003 0.000 1.048 98 E CA -1.226 55.162 56.400 -0.020 0.000 1.204 98 E CB 0.370 30.061 29.700 -0.015 0.000 1.535 98 E HN -0.103 nan 8.360 nan 0.000 0.567 99 R N 1.053 121.567 120.500 0.023 0.000 4.662 99 R HA -0.078 4.262 4.340 0.000 0.000 0.189 99 R C -1.122 175.228 176.300 0.082 0.000 0.345 99 R CA 0.691 56.840 56.100 0.082 0.000 0.933 99 R CB -1.381 28.980 30.300 0.101 0.000 0.923 99 R HN 0.420 nan 8.270 nan 0.000 0.272 100 V N 4.350 124.312 119.914 0.079 0.000 2.410 100 V HA -0.086 4.034 4.120 0.000 0.000 0.308 100 V C 0.932 177.058 176.094 0.054 0.000 1.807 100 V CA -0.102 62.246 62.300 0.080 0.000 0.805 100 V CB 0.380 32.212 31.823 0.016 0.000 1.257 100 V HN 0.854 nan 8.190 nan 0.000 0.293 101 I N -0.398 120.233 120.570 0.101 0.000 3.843 101 I HA -0.312 3.858 4.170 0.000 0.000 0.151 101 I C 0.979 177.138 176.117 0.071 0.000 0.389 101 I CA 2.536 63.890 61.300 0.089 0.000 1.234 101 I CB -1.406 36.601 38.000 0.011 0.000 1.081 101 I HN 1.013 nan 8.210 nan 0.000 0.223 102 E N 1.285 121.520 120.200 0.058 0.000 2.514 102 E HA 0.282 4.632 4.350 0.000 0.000 0.215 102 E C 1.298 177.945 176.600 0.078 0.000 0.946 102 E CA 0.077 56.508 56.400 0.052 0.000 1.038 102 E CB 0.502 30.217 29.700 0.024 0.000 1.069 102 E HN 0.632 nan 8.360 nan 0.000 0.503 103 I N 1.658 122.286 120.570 0.097 0.000 3.736 103 I HA 0.266 4.436 4.170 0.000 0.000 0.338 103 I C 1.009 177.166 176.117 0.068 0.000 1.558 103 I CA -0.466 60.901 61.300 0.112 0.000 1.147 103 I CB -0.084 38.009 38.000 0.155 0.000 1.275 103 I HN -0.042 nan 8.210 nan 0.000 0.454 104 A N 0.323 123.188 122.820 0.075 0.000 2.310 104 A HA 0.290 4.610 4.320 0.000 0.000 0.230 104 A C 1.592 179.184 177.584 0.014 0.000 1.294 104 A CA 0.494 52.555 52.037 0.040 0.000 0.898 104 A CB -0.182 18.853 19.000 0.059 0.000 0.917 104 A HN 0.212 nan 8.150 nan 0.000 0.491 105 V N -0.900 119.026 119.914 0.019 0.000 3.090 105 V HA -0.015 4.105 4.120 0.000 0.000 0.237 105 V C 2.067 178.148 176.094 -0.020 0.000 1.209 105 V CA 1.250 63.563 62.300 0.021 0.000 1.209 105 V CB 0.098 31.961 31.823 0.068 0.000 0.971 105 V HN 0.599 nan 8.190 nan 0.000 0.477 106 K N 2.138 122.482 120.400 -0.094 0.000 2.520 106 K HA -0.098 4.222 4.320 0.000 0.000 0.197 106 K C 1.513 177.976 176.600 -0.228 0.000 1.044 106 K CA 1.874 57.960 56.287 -0.334 0.000 0.938 106 K CB -0.468 31.534 32.500 -0.830 0.000 0.767 106 K HN 0.437 nan 8.250 nan 0.000 0.481 107 G N -0.655 108.066 108.800 -0.133 0.000 2.921 107 G HA2 0.066 4.026 3.960 0.000 0.000 0.213 107 G HA3 0.066 4.026 3.960 0.000 0.000 0.213 107 G C 0.943 175.800 174.900 -0.072 0.000 1.143 107 G CA -0.295 44.743 45.100 -0.104 0.000 0.764 107 G HN 0.269 nan 8.290 nan 0.000 0.542 108 M N 0.809 120.376 119.600 -0.055 0.000 2.530 108 M HA 0.331 4.811 4.480 0.000 0.000 0.231 108 M C -0.544 175.734 176.300 -0.037 0.000 1.180 108 M CA 0.258 55.536 55.300 -0.037 0.000 0.985 108 M CB 0.115 32.703 32.600 -0.019 0.000 1.623 108 M HN 0.214 nan 8.290 nan 0.000 0.475 109 L N -5.845 115.348 121.223 -0.050 0.000 2.465 109 L HA 0.606 4.946 4.340 0.000 0.000 0.257 109 L C -2.379 174.458 176.870 -0.055 0.000 0.988 109 L CA -1.630 53.184 54.840 -0.045 0.000 0.827 109 L CB -0.174 41.870 42.059 -0.024 0.000 1.397 109 L HN -0.242 nan 8.230 nan 0.000 0.410 110 P HA -0.302 nan 4.420 nan 0.000 0.235 110 P C -0.708 176.563 177.300 -0.048 0.000 1.116 110 P CA 2.377 65.446 63.100 -0.051 0.000 0.991 110 P CB -0.197 31.477 31.700 -0.045 0.000 0.764 111 K N -3.522 116.848 120.400 -0.051 0.000 7.329 111 K HA 0.069 4.389 4.320 0.000 0.000 0.591 111 K C 0.451 177.031 176.600 -0.034 0.000 2.583 111 K CA 0.625 56.878 56.287 -0.056 0.000 2.016 111 K CB -1.607 30.853 32.500 -0.066 0.000 2.225 111 K HN 0.635 nan 8.250 nan 0.000 0.215 112 G N 0.910 109.694 108.800 -0.026 0.000 2.685 112 G HA2 -0.120 3.840 3.960 0.000 0.000 0.387 112 G HA3 -0.120 3.840 3.960 0.000 0.000 0.387 112 G C -2.719 172.183 174.900 0.003 0.000 1.324 112 G CA -0.536 44.558 45.100 -0.011 0.000 0.878 112 G HN 0.460 nan 8.290 nan 0.000 0.527 113 P HA 0.346 nan 4.420 nan 0.000 0.278 113 P C 1.379 178.693 177.300 0.022 0.000 1.270 113 P CA 0.804 63.917 63.100 0.021 0.000 0.800 113 P CB 0.269 31.981 31.700 0.020 0.000 1.142 114 L N -1.048 120.193 121.223 0.030 0.000 3.982 114 L HA -0.323 4.017 4.340 0.000 0.000 0.053 114 L C 1.823 178.714 176.870 0.035 0.000 4.051 114 L CA 3.094 57.953 54.840 0.031 0.000 0.965 114 L CB -2.325 39.748 42.059 0.023 0.000 3.355 114 L HN 0.556 nan 8.230 nan 0.000 0.862 115 G N -0.798 108.014 108.800 0.019 0.000 2.568 115 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 115 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 115 G C 1.210 176.135 174.900 0.042 0.000 1.104 115 G CA 1.416 46.526 45.100 0.017 0.000 0.738 115 G HN 0.770 nan 8.290 nan 0.000 0.574 116 R N 1.172 121.702 120.500 0.050 0.000 2.150 116 R HA 0.263 4.603 4.340 0.000 0.000 0.197 116 R C 2.407 178.808 176.300 0.167 0.000 1.084 116 R CA 1.337 57.487 56.100 0.084 0.000 0.998 116 R CB -1.174 29.161 30.300 0.058 0.000 0.737 116 R HN 0.088 nan 8.270 nan 0.000 0.503 117 A N 0.533 123.419 122.820 0.110 0.000 2.223 117 A HA 0.027 4.347 4.320 0.000 0.000 0.222 117 A C 1.521 179.136 177.584 0.051 0.000 1.317 117 A CA 0.527 52.612 52.037 0.079 0.000 0.985 117 A CB -0.981 18.042 19.000 0.039 0.000 0.858 117 A HN 0.575 nan 8.150 nan 0.000 0.496 118 M N -1.380 118.275 119.600 0.092 0.000 2.428 118 M HA 0.239 4.719 4.480 0.000 0.000 0.239 118 M C 1.081 177.431 176.300 0.082 0.000 1.121 118 M CA 0.662 55.998 55.300 0.061 0.000 1.019 118 M CB 0.092 32.727 32.600 0.057 0.000 1.485 118 M HN 0.644 nan 8.290 nan 0.000 0.484 119 F N -1.155 118.757 119.950 -0.063 0.000 2.740 119 F HA 0.340 4.867 4.527 0.000 0.000 0.304 119 F C 1.597 177.337 175.800 -0.099 0.000 1.098 119 F CA -0.116 57.839 58.000 -0.075 0.000 1.258 119 F CB -0.295 38.672 39.000 -0.055 0.000 1.061 119 F HN -0.045 nan 8.300 nan 0.000 0.598 120 R N 1.734 121.776 120.500 -0.764 0.000 2.241 120 R HA -0.064 4.276 4.340 0.000 0.000 0.224 120 R C 0.714 176.688 176.300 -0.543 0.000 1.101 120 R CA 1.074 56.700 56.100 -0.790 0.000 0.995 120 R CB -0.870 29.181 30.300 -0.415 0.000 0.870 120 R HN 0.052 nan 8.270 nan 0.000 0.463 121 K N 0.137 120.275 120.400 -0.436 0.000 2.836 121 K HA 0.118 4.438 4.320 0.000 0.000 0.236 121 K C 0.779 177.109 176.600 -0.450 0.000 1.015 121 K CA 0.182 56.153 56.287 -0.526 0.000 1.194 121 K CB -0.213 32.044 32.500 -0.406 0.000 1.002 121 K HN 0.236 nan 8.250 nan 0.000 0.479 122 L N -0.470 120.514 121.223 -0.399 0.000 2.488 122 L HA 0.134 4.474 4.340 0.000 0.000 0.186 122 L C -0.551 176.167 176.870 -0.254 0.000 1.124 122 L CA -0.182 54.496 54.840 -0.270 0.000 0.838 122 L CB 0.296 42.229 42.059 -0.210 0.000 1.107 122 L HN 0.128 nan 8.230 nan 0.000 0.494 123 K N -1.366 118.839 120.400 -0.324 0.000 7.055 123 K HA -0.139 4.181 4.320 0.000 0.000 0.623 123 K C -0.302 176.061 176.600 -0.395 0.000 2.571 123 K CA 0.615 56.669 56.287 -0.389 0.000 1.982 123 K CB -0.758 31.584 32.500 -0.265 0.000 2.344 123 K HN 0.061 nan 8.250 nan 0.000 0.202 124 V N 0.835 120.360 119.914 -0.647 0.000 3.669 124 V HA 0.385 4.505 4.120 0.000 0.000 0.203 124 V C -0.174 175.737 176.094 -0.306 0.000 1.149 124 V CA 0.708 62.780 62.300 -0.381 0.000 1.346 124 V CB -0.547 31.116 31.823 -0.266 0.000 1.510 124 V HN 0.814 nan 8.190 nan 0.000 0.506 125 Y N -0.494 119.771 120.300 -0.057 0.000 2.507 125 Y HA -0.059 4.491 4.550 0.000 0.000 0.022 125 Y C 0.454 176.338 175.900 -0.027 0.000 1.702 125 Y CA -0.081 57.992 58.100 -0.045 0.000 1.419 125 Y CB -1.439 36.977 38.460 -0.072 0.000 2.064 125 Y HN 0.449 nan 8.280 nan 0.000 0.254 126 A N 0.542 123.455 122.820 0.154 0.000 2.609 126 A HA 0.667 4.987 4.320 0.000 0.000 0.286 126 A C 0.853 178.477 177.584 0.067 0.000 1.138 126 A CA 0.590 52.674 52.037 0.078 0.000 0.960 126 A CB -0.002 19.025 19.000 0.045 0.000 1.208 126 A HN 1.806 nan 8.150 nan 0.000 0.541 127 G N 1.156 110.008 108.800 0.086 0.000 4.485 127 G HA2 0.341 4.301 3.960 0.000 0.000 0.238 127 G HA3 0.341 4.301 3.960 0.000 0.000 0.238 127 G C 0.015 174.957 174.900 0.069 0.000 1.216 127 G CA 0.111 45.246 45.100 0.058 0.000 0.611 127 G HN 0.737 nan 8.290 nan 0.000 0.422 128 N N 0.406 119.153 118.700 0.077 0.000 1.031 128 N HA -0.330 4.410 4.740 0.000 0.000 0.136 128 N C 0.299 175.876 175.510 0.111 0.000 0.485 128 N CA 1.151 54.256 53.050 0.091 0.000 0.830 128 N CB -0.584 37.956 38.487 0.090 0.000 1.458 128 N HN 0.435 nan 8.380 nan 0.000 0.680 129 E N -0.079 120.196 120.200 0.125 0.000 2.565 129 E HA -0.190 4.160 4.350 0.000 0.000 0.268 129 E C 0.368 177.064 176.600 0.160 0.000 1.000 129 E CA 1.300 57.762 56.400 0.103 0.000 0.964 129 E CB 0.094 29.830 29.700 0.060 0.000 0.955 129 E HN 0.657 nan 8.360 nan 0.000 0.459 130 H N 1.193 120.261 119.070 -0.003 0.000 4.636 130 H HA -0.155 4.401 4.556 0.000 0.000 0.088 130 H C 0.097 175.418 175.328 -0.012 0.000 0.616 130 H CA 1.277 57.320 56.048 -0.008 0.000 0.985 130 H CB -0.689 29.073 29.762 -0.001 0.000 0.416 130 H HN 0.579 nan 8.280 nan 0.000 0.791 131 N N -0.208 118.574 118.700 0.137 0.000 2.536 131 N HA 0.028 4.768 4.740 0.000 0.000 0.286 131 N C -0.793 174.673 175.510 -0.073 0.000 1.577 131 N CA 0.050 53.126 53.050 0.043 0.000 0.883 131 N CB 0.349 38.880 38.487 0.075 0.000 1.390 131 N HN 0.445 nan 8.380 nan 0.000 0.491 132 H N 0.853 119.796 119.070 -0.211 0.000 4.160 132 H HA 0.163 4.719 4.556 0.000 0.000 0.191 132 H C 1.433 176.500 175.328 -0.435 0.000 1.546 132 H CA -0.103 55.692 56.048 -0.423 0.000 1.415 132 H CB 0.163 29.791 29.762 -0.224 0.000 1.703 132 H HN 0.298 nan 8.280 nan 0.000 0.771 133 A N 3.079 125.714 122.820 -0.307 0.000 2.131 133 A HA -0.011 4.309 4.320 0.000 0.000 0.220 133 A C 1.733 179.311 177.584 -0.011 0.000 1.158 133 A CA 0.736 52.713 52.037 -0.101 0.000 0.665 133 A CB -0.583 18.394 19.000 -0.037 0.000 0.795 133 A HN 0.767 nan 8.150 nan 0.000 0.460 134 A N -0.598 122.183 122.820 -0.065 0.000 2.482 134 A HA 0.154 4.474 4.320 0.000 0.000 0.249 134 A C 0.577 178.274 177.584 0.188 0.000 1.114 134 A CA -0.018 52.105 52.037 0.144 0.000 0.797 134 A CB -0.161 18.936 19.000 0.162 0.000 1.067 134 A HN 0.563 nan 8.150 nan 0.000 0.514 135 Q N -0.443 119.470 119.800 0.189 0.000 2.264 135 Q HA -0.057 4.283 4.340 0.000 0.000 0.296 135 Q C 0.802 176.877 176.000 0.124 0.000 1.103 135 Q CA 0.175 56.064 55.803 0.145 0.000 0.967 135 Q CB 0.439 29.275 28.738 0.163 0.000 1.090 135 Q HN 0.755 nan 8.270 nan 0.000 0.379 136 Q N 3.982 123.799 119.800 0.029 0.000 2.135 136 Q HA -0.071 4.269 4.340 0.000 0.000 0.204 136 Q C -1.397 174.592 176.000 -0.020 0.000 0.981 136 Q CA 1.004 56.772 55.803 -0.059 0.000 0.856 136 Q CB -0.660 28.025 28.738 -0.088 0.000 0.902 136 Q HN 0.547 nan 8.270 nan 0.000 0.425 137 P HA -0.178 nan 4.420 nan 0.000 0.067 137 P C -1.277 176.055 177.300 0.053 0.000 0.625 137 P CA 0.891 64.022 63.100 0.052 0.000 1.069 137 P CB -1.110 30.655 31.700 0.109 0.000 1.688 138 Q N -2.406 117.345 119.800 -0.081 0.000 2.667 138 Q HA -0.114 4.226 4.340 0.000 0.000 0.210 138 Q C 0.010 175.818 176.000 -0.321 0.000 1.417 138 Q CA 0.502 56.137 55.803 -0.281 0.000 0.607 138 Q CB -1.578 26.907 28.738 -0.421 0.000 0.739 138 Q HN 0.364 nan 8.270 nan 0.000 0.315 139 V N -0.144 119.583 119.914 -0.312 0.000 3.119 139 V HA 0.963 5.083 4.120 0.000 0.000 0.309 139 V C -0.741 175.180 176.094 -0.288 0.000 1.304 139 V CA -0.956 61.235 62.300 -0.182 0.000 1.057 139 V CB 2.497 34.333 31.823 0.022 0.000 1.150 139 V HN 0.617 nan 8.190 nan 0.000 0.474 140 L N -0.608 120.528 121.223 -0.145 0.000 2.540 140 L HA 0.860 5.200 4.340 0.000 0.000 0.256 140 L C -0.399 176.436 176.870 -0.058 0.000 1.001 140 L CA 0.639 55.370 54.840 -0.181 0.000 0.843 140 L CB 2.097 43.942 42.059 -0.356 0.000 1.436 140 L HN 1.326 nan 8.230 nan 0.000 0.410 141 D N 0.000 120.372 120.400 -0.047 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 nan 54.000 nan 0.000 0.868 141 D CB 0.000 nan 40.800 nan 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683