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 1s1h_1_B DATA FIRST_RESID 13 DATA SEQUENCE AQLLLAANTH LGARNVQVHQ EPYVFNARPD GVHVINVGKT WEKLVLAARI DATA SEQUENCE IAAIPNPEDV VAISSRTFGQ RAVLKFAAHT GATPIAGRFT PGSFTNYITR DATA SEQUENCE SFKEPRLVIV TDPRSDAQAI KEASYVNIPV IALTDLDSPS EFVDVAIPCN DATA SEQUENCE NRGKHSIGLI WYLLAREVLR LRGALVDRTQ PWSIM 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.624 177.584 0.067 0.000 1.274 13 A CA 0.000 52.069 52.037 0.053 0.000 0.836 13 A CB 0.000 19.017 19.000 0.028 0.000 0.831 14 Q N 0.749 120.601 119.800 0.086 0.000 1.516 14 Q HA 0.459 4.799 4.340 0.000 0.000 0.167 14 Q C -0.825 175.258 176.000 0.139 0.000 0.396 14 Q CA -0.493 55.396 55.803 0.143 0.000 0.710 14 Q CB 0.163 28.991 28.738 0.151 0.000 0.734 14 Q HN 1.046 nan 8.270 nan 0.000 0.141 15 L N 3.419 124.707 121.223 0.108 0.000 3.181 15 L HA -0.236 4.104 4.340 0.000 0.000 0.603 15 L C 0.566 177.481 176.870 0.074 0.000 1.006 15 L CA -0.168 54.720 54.840 0.081 0.000 1.280 15 L CB -0.705 41.413 42.059 0.098 0.000 1.439 15 L HN 0.537 nan 8.230 nan 0.000 0.722 16 L N 2.606 123.829 121.223 -0.000 0.000 2.217 16 L HA -0.130 4.210 4.340 0.000 0.000 0.211 16 L C 2.074 178.934 176.870 -0.017 0.000 1.107 16 L CA 0.494 55.300 54.840 -0.057 0.000 0.783 16 L CB -0.184 41.768 42.059 -0.178 0.000 0.919 16 L HN 0.631 nan 8.230 nan 0.000 0.442 17 L N 0.153 121.379 121.223 0.004 0.000 2.447 17 L HA -0.148 4.192 4.340 0.000 0.000 0.225 17 L C 2.731 179.630 176.870 0.048 0.000 1.148 17 L CA 1.290 56.139 54.840 0.016 0.000 0.808 17 L CB -1.775 40.300 42.059 0.026 0.000 0.928 17 L HN 0.233 nan 8.230 nan 0.000 0.448 18 A N 0.451 123.321 122.820 0.084 0.000 2.186 18 A HA -0.127 4.194 4.320 0.000 0.000 0.219 18 A C 2.549 180.224 177.584 0.152 0.000 1.159 18 A CA 1.313 53.447 52.037 0.161 0.000 0.680 18 A CB -0.342 18.787 19.000 0.216 0.000 0.787 18 A HN 0.410 nan 8.150 nan 0.000 0.467 19 A N 0.506 123.369 122.820 0.072 0.000 2.032 19 A HA -0.279 4.041 4.320 0.000 0.000 0.221 19 A C 1.996 179.597 177.584 0.028 0.000 1.165 19 A CA 1.758 53.818 52.037 0.038 0.000 0.645 19 A CB -0.856 18.137 19.000 -0.013 0.000 0.807 19 A HN 0.777 nan 8.150 nan 0.000 0.453 20 N N -0.482 118.234 118.700 0.027 0.000 2.025 20 N HA -0.213 4.527 4.740 0.000 0.000 0.194 20 N C 1.943 177.434 175.510 -0.032 0.000 1.044 20 N CA 2.828 55.877 53.050 -0.002 0.000 0.851 20 N CB -0.182 38.310 38.487 0.009 0.000 1.036 20 N HN 0.632 nan 8.380 nan 0.000 0.422 21 T N -1.521 113.003 114.554 -0.051 0.000 2.671 21 T HA -0.041 4.309 4.350 0.000 0.000 0.250 21 T C 1.712 176.318 174.700 -0.157 0.000 1.068 21 T CA 1.146 63.150 62.100 -0.161 0.000 1.177 21 T CB -0.918 67.761 68.868 -0.315 0.000 0.876 21 T HN 0.291 nan 8.240 nan 0.000 0.405 22 H N 1.912 120.979 119.070 -0.005 0.000 2.325 22 H HA 0.279 4.835 4.556 0.000 0.000 0.296 22 H C 1.521 176.836 175.328 -0.023 0.000 1.053 22 H CA 0.967 56.999 56.048 -0.026 0.000 1.204 22 H CB -1.018 28.724 29.762 -0.034 0.000 1.383 22 H HN 0.222 nan 8.280 nan 0.000 0.532 23 L N -1.211 120.102 121.223 0.151 0.000 6.991 23 L HA -0.310 4.031 4.340 0.000 0.000 0.084 23 L C 1.223 178.135 176.870 0.071 0.000 1.353 23 L CA 0.802 55.686 54.840 0.075 0.000 1.687 23 L CB -1.053 41.025 42.059 0.032 0.000 2.662 23 L HN 0.654 nan 8.230 nan 0.000 1.067 24 G N -0.976 107.863 108.800 0.066 0.000 2.667 24 G HA2 0.512 4.472 3.960 0.000 0.000 0.250 24 G HA3 0.512 4.472 3.960 0.000 0.000 0.250 24 G C -0.442 174.491 174.900 0.055 0.000 1.212 24 G CA 0.282 45.432 45.100 0.083 0.000 0.874 24 G HN 1.064 nan 8.290 nan 0.000 0.561 25 A N 0.062 122.922 122.820 0.067 0.000 2.572 25 A HA 0.751 5.071 4.320 0.000 0.000 0.295 25 A C -0.312 177.321 177.584 0.081 0.000 1.072 25 A CA -0.749 51.311 52.037 0.040 0.000 0.691 25 A CB 1.576 20.580 19.000 0.007 0.000 1.291 25 A HN 0.778 nan 8.150 nan 0.000 0.404 26 R N 1.865 122.403 120.500 0.062 0.000 2.294 26 R HA 0.620 4.960 4.340 0.000 0.000 0.319 26 R C -0.142 176.212 176.300 0.091 0.000 0.984 26 R CA 0.103 56.261 56.100 0.095 0.000 0.861 26 R CB 0.572 30.899 30.300 0.046 0.000 1.104 26 R HN 1.071 nan 8.270 nan 0.000 0.451 27 N N 1.623 120.411 118.700 0.146 0.000 3.150 27 N HA -0.006 4.734 4.740 0.000 0.000 0.297 27 N C -2.296 173.271 175.510 0.095 0.000 1.232 27 N CA -0.533 52.575 53.050 0.098 0.000 0.752 27 N CB 0.431 38.947 38.487 0.048 0.000 1.731 27 N HN 0.246 nan 8.380 nan 0.000 0.314 28 V N 0.654 120.586 119.914 0.030 0.000 3.234 28 V HA 0.559 4.679 4.120 0.000 0.000 0.280 28 V C -2.052 174.035 176.094 -0.012 0.000 1.580 28 V CA -0.259 62.016 62.300 -0.043 0.000 1.032 28 V CB 2.102 33.891 31.823 -0.057 0.000 1.203 28 V HN 0.892 nan 8.190 nan 0.000 0.459 29 Q N 2.104 121.891 119.800 -0.022 0.000 2.296 29 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 29 Q C -0.248 175.784 176.000 0.053 0.000 0.936 29 Q CA -0.020 55.818 55.803 0.058 0.000 0.834 29 Q CB 1.999 30.790 28.738 0.089 0.000 1.340 29 Q HN 0.599 nan 8.270 nan 0.000 0.428 30 V N 3.280 123.221 119.914 0.046 0.000 2.469 30 V HA -0.274 3.846 4.120 0.000 0.000 0.251 30 V C 1.217 177.266 176.094 -0.076 0.000 1.064 30 V CA 2.318 64.582 62.300 -0.060 0.000 1.066 30 V CB -0.718 31.022 31.823 -0.137 0.000 0.667 30 V HN 0.834 nan 8.190 nan 0.000 0.461 31 H N -0.373 118.701 119.070 0.006 0.000 2.387 31 H HA -0.150 4.406 4.556 0.000 0.000 0.299 31 H C 2.067 177.423 175.328 0.046 0.000 1.090 31 H CA 1.497 57.557 56.048 0.021 0.000 1.332 31 H CB -0.161 29.621 29.762 0.033 0.000 1.386 31 H HN 0.388 nan 8.280 nan 0.000 0.516 32 Q N 1.011 120.918 119.800 0.178 0.000 2.265 32 Q HA -0.020 4.321 4.340 0.000 0.000 0.217 32 Q C 1.436 177.517 176.000 0.134 0.000 0.916 32 Q CA 0.069 55.992 55.803 0.200 0.000 0.948 32 Q CB -0.109 28.711 28.738 0.137 0.000 1.020 32 Q HN 0.527 nan 8.270 nan 0.000 0.462 33 E N -0.235 119.992 120.200 0.045 0.000 2.077 33 E HA -0.126 4.225 4.350 0.000 0.000 0.193 33 E C -0.858 175.720 176.600 -0.037 0.000 0.989 33 E CA 0.973 57.362 56.400 -0.018 0.000 0.800 33 E CB -0.172 29.497 29.700 -0.052 0.000 0.746 33 E HN 0.431 nan 8.360 nan 0.000 0.452 34 P HA -0.135 nan 4.420 nan 0.000 0.218 34 P C 0.373 177.488 177.300 -0.308 0.000 1.149 34 P CA 1.137 64.095 63.100 -0.236 0.000 0.817 34 P CB -0.094 31.403 31.700 -0.340 0.000 0.785 35 Y N -1.288 119.022 120.300 0.016 0.000 2.439 35 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 35 Y C 1.170 177.105 175.900 0.059 0.000 1.130 35 Y CA 0.185 58.305 58.100 0.033 0.000 1.254 35 Y CB -0.847 37.624 38.460 0.019 0.000 1.000 35 Y HN -0.277 nan 8.280 nan 0.000 0.554 36 V N 1.081 121.079 119.914 0.139 0.000 2.530 36 V HA -0.077 4.044 4.120 0.000 0.000 0.282 36 V C 0.872 177.054 176.094 0.147 0.000 1.048 36 V CA -0.339 62.050 62.300 0.149 0.000 0.997 36 V CB 0.803 32.685 31.823 0.100 0.000 0.987 36 V HN 0.189 nan 8.190 nan 0.000 0.477 37 F N 3.896 123.889 119.950 0.072 0.000 2.118 37 F HA 0.133 4.660 4.527 0.000 0.000 0.293 37 F C 1.073 176.905 175.800 0.052 0.000 1.102 37 F CA 1.591 59.621 58.000 0.050 0.000 1.247 37 F CB 0.282 39.310 39.000 0.046 0.000 1.017 37 F HN 0.691 nan 8.300 nan 0.000 0.475 38 N N -1.663 117.142 118.700 0.174 0.000 3.413 38 N HA 0.429 5.169 4.740 0.000 0.000 0.273 38 N C -1.968 173.617 175.510 0.125 0.000 1.458 38 N CA -0.030 53.055 53.050 0.059 0.000 0.860 38 N CB 0.424 38.923 38.487 0.020 0.000 1.556 38 N HN 0.192 nan 8.380 nan 0.000 0.475 39 A N 0.504 123.336 122.820 0.021 0.000 2.325 39 A HA 0.857 5.177 4.320 0.000 0.000 0.333 39 A C -0.219 177.346 177.584 -0.032 0.000 1.155 39 A CA -0.451 51.532 52.037 -0.091 0.000 0.814 39 A CB 0.813 19.684 19.000 -0.215 0.000 1.206 39 A HN 0.564 nan 8.150 nan 0.000 0.482 40 R N 0.821 121.295 120.500 -0.043 0.000 2.944 40 R HA 0.533 4.873 4.340 0.000 0.000 0.233 40 R C -2.560 173.719 176.300 -0.036 0.000 1.346 40 R CA -1.862 54.231 56.100 -0.012 0.000 1.082 40 R CB 0.165 30.468 30.300 0.005 0.000 1.434 40 R HN 0.429 nan 8.270 nan 0.000 0.510 41 P HA 0.047 nan 4.420 nan 0.000 0.272 41 P C -0.700 176.583 177.300 -0.028 0.000 1.240 41 P CA 0.268 63.354 63.100 -0.023 0.000 0.791 41 P CB 0.348 32.040 31.700 -0.013 0.000 0.978 42 D N -0.244 120.140 120.400 -0.026 0.000 2.946 42 D HA -0.168 4.472 4.640 0.000 0.000 0.202 42 D C 1.003 177.281 176.300 -0.038 0.000 1.068 42 D CA 1.794 55.780 54.000 -0.024 0.000 1.011 42 D CB -1.665 39.126 40.800 -0.016 0.000 1.105 42 D HN 0.786 nan 8.370 nan 0.000 0.425 43 G N -0.450 108.311 108.800 -0.064 0.000 2.166 43 G HA2 -0.283 3.678 3.960 0.000 0.000 0.260 43 G HA3 -0.283 3.678 3.960 0.000 0.000 0.260 43 G C 0.510 175.315 174.900 -0.159 0.000 0.986 43 G CA 1.156 46.187 45.100 -0.114 0.000 0.683 43 G HN 1.251 nan 8.290 nan 0.000 0.527 44 V N -1.682 118.177 119.914 -0.092 0.000 2.614 44 V HA 0.677 4.797 4.120 0.000 0.000 0.291 44 V C 0.715 176.759 176.094 -0.084 0.000 1.049 44 V CA -1.212 61.059 62.300 -0.049 0.000 1.038 44 V CB 0.645 32.468 31.823 0.000 0.000 0.980 44 V HN 0.322 nan 8.190 nan 0.000 0.481 45 H N 2.450 121.541 119.070 0.035 0.000 2.607 45 H HA 0.614 5.170 4.556 0.000 0.000 0.367 45 H C 0.049 175.418 175.328 0.068 0.000 1.181 45 H CA 0.345 56.425 56.048 0.053 0.000 1.402 45 H CB 1.634 31.428 29.762 0.053 0.000 1.474 45 H HN 0.717 nan 8.280 nan 0.000 0.596 46 V N 4.479 124.530 119.914 0.229 0.000 2.495 46 V HA 0.316 4.436 4.120 0.000 0.000 0.298 46 V C -0.355 175.872 176.094 0.223 0.000 1.031 46 V CA -0.842 61.569 62.300 0.184 0.000 0.871 46 V CB 0.677 32.599 31.823 0.167 0.000 0.988 46 V HN 0.695 nan 8.190 nan 0.000 0.432 47 I N 4.189 124.855 120.570 0.161 0.000 2.474 47 I HA 0.496 4.666 4.170 0.000 0.000 0.287 47 I C 0.239 176.452 176.117 0.160 0.000 1.048 47 I CA -0.386 61.015 61.300 0.169 0.000 1.383 47 I CB 0.991 39.064 38.000 0.122 0.000 1.412 47 I HN 0.828 nan 8.210 nan 0.000 0.531 48 N N 4.561 123.396 118.700 0.225 0.000 2.411 48 N HA 0.206 4.946 4.740 0.000 0.000 0.259 48 N C 0.408 175.986 175.510 0.114 0.000 1.103 48 N CA -0.830 52.325 53.050 0.175 0.000 0.954 48 N CB 1.816 40.520 38.487 0.363 0.000 1.085 48 N HN 0.525 nan 8.380 nan 0.000 0.485 49 V N 2.840 122.773 119.914 0.032 0.000 2.626 49 V HA -0.120 4.000 4.120 0.000 0.000 0.252 49 V C 2.385 178.535 176.094 0.093 0.000 1.067 49 V CA 2.064 64.390 62.300 0.042 0.000 1.081 49 V CB -1.094 30.730 31.823 0.001 0.000 0.686 49 V HN 0.965 nan 8.190 nan 0.000 0.468 50 G N 0.016 108.861 108.800 0.075 0.000 2.440 50 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 50 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 50 G C 1.689 176.720 174.900 0.219 0.000 1.154 50 G CA 0.890 46.061 45.100 0.118 0.000 0.767 50 G HN 0.476 nan 8.290 nan 0.000 0.552 51 K N -0.259 120.252 120.400 0.185 0.000 2.103 51 K HA -0.014 4.306 4.320 0.000 0.000 0.204 51 K C 2.781 179.504 176.600 0.205 0.000 1.052 51 K CA 1.345 57.749 56.287 0.196 0.000 0.945 51 K CB -0.207 32.406 32.500 0.189 0.000 0.722 51 K HN 0.193 nan 8.250 nan 0.000 0.443 52 T N 0.302 114.958 114.554 0.170 0.000 2.759 52 T HA -0.204 4.146 4.350 0.000 0.000 0.269 52 T C 1.224 175.976 174.700 0.086 0.000 1.042 52 T CA 1.364 63.514 62.100 0.083 0.000 1.140 52 T CB -0.271 68.603 68.868 0.009 0.000 0.864 52 T HN 0.449 nan 8.240 nan 0.000 0.455 53 W N 2.078 123.358 121.300 -0.032 0.000 2.355 53 W HA -0.081 4.579 4.660 0.000 0.000 0.309 53 W C 2.067 178.575 176.519 -0.018 0.000 1.206 53 W CA 1.085 58.407 57.345 -0.037 0.000 1.284 53 W CB -0.269 29.175 29.460 -0.026 0.000 1.145 53 W HN 0.315 nan 8.180 nan 0.000 0.502 54 E N 0.017 120.262 120.200 0.076 0.000 2.085 54 E HA -0.259 4.092 4.350 0.000 0.000 0.194 54 E C 2.146 178.623 176.600 -0.205 0.000 0.994 54 E CA 1.476 57.792 56.400 -0.140 0.000 0.801 54 E CB -0.259 29.479 29.700 0.063 0.000 0.743 54 E HN 0.091 nan 8.360 nan 0.000 0.453 55 K N 0.500 120.854 120.400 -0.078 0.000 2.057 55 K HA -0.082 4.238 4.320 0.000 0.000 0.206 55 K C 2.120 178.625 176.600 -0.158 0.000 1.050 55 K CA 0.638 56.879 56.287 -0.077 0.000 0.935 55 K CB -0.292 32.190 32.500 -0.030 0.000 0.715 55 K HN 0.158 nan 8.250 nan 0.000 0.439 56 L N 0.876 121.976 121.223 -0.205 0.000 2.046 56 L HA -0.139 4.202 4.340 0.000 0.000 0.208 56 L C 2.447 179.151 176.870 -0.277 0.000 1.077 56 L CA 1.175 55.882 54.840 -0.222 0.000 0.747 56 L CB -1.015 40.921 42.059 -0.205 0.000 0.896 56 L HN -0.092 nan 8.230 nan 0.000 0.432 57 V N -0.088 119.557 119.914 -0.449 0.000 2.295 57 V HA -0.288 3.832 4.120 0.000 0.000 0.246 57 V C 2.533 178.474 176.094 -0.256 0.000 1.049 57 V CA 1.480 63.523 62.300 -0.428 0.000 1.024 57 V CB -0.525 30.912 31.823 -0.643 0.000 0.648 57 V HN 0.315 nan 8.190 nan 0.000 0.447 58 L N 0.664 121.753 121.223 -0.223 0.000 2.046 58 L HA -0.058 4.282 4.340 0.000 0.000 0.208 58 L C 2.430 179.235 176.870 -0.109 0.000 1.077 58 L CA 2.323 57.079 54.840 -0.139 0.000 0.747 58 L CB -0.917 41.079 42.059 -0.105 0.000 0.896 58 L HN 0.216 nan 8.230 nan 0.000 0.432 59 A N -0.394 122.357 122.820 -0.115 0.000 1.858 59 A HA -0.109 4.211 4.320 0.000 0.000 0.216 59 A C 2.453 179.990 177.584 -0.077 0.000 1.190 59 A CA 1.949 53.933 52.037 -0.088 0.000 0.617 59 A CB -1.324 17.617 19.000 -0.098 0.000 0.827 59 A HN 0.560 nan 8.150 nan 0.000 0.443 60 A N -0.516 122.246 122.820 -0.097 0.000 1.933 60 A HA -0.176 4.145 4.320 0.000 0.000 0.218 60 A C 2.250 179.799 177.584 -0.059 0.000 1.175 60 A CA 1.781 53.773 52.037 -0.076 0.000 0.628 60 A CB -0.521 18.424 19.000 -0.091 0.000 0.814 60 A HN 0.564 nan 8.150 nan 0.000 0.444 61 R N -0.335 120.121 120.500 -0.073 0.000 2.105 61 R HA -0.125 4.215 4.340 0.000 0.000 0.239 61 R C 1.753 178.031 176.300 -0.037 0.000 1.135 61 R CA 1.667 57.734 56.100 -0.055 0.000 0.967 61 R CB -0.297 29.964 30.300 -0.065 0.000 0.861 61 R HN 0.447 nan 8.270 nan 0.000 0.442 62 I N 1.063 121.610 120.570 -0.038 0.000 2.286 62 I HA -0.263 3.907 4.170 0.000 0.000 0.248 62 I C 2.271 178.381 176.117 -0.011 0.000 1.115 62 I CA 1.313 62.599 61.300 -0.023 0.000 1.392 62 I CB -0.825 37.161 38.000 -0.023 0.000 1.065 62 I HN 0.269 nan 8.210 nan 0.000 0.418 63 I N 1.003 121.565 120.570 -0.013 0.000 2.226 63 I HA -0.246 3.924 4.170 0.000 0.000 0.245 63 I C 2.747 178.868 176.117 0.007 0.000 1.100 63 I CA 1.301 62.602 61.300 0.001 0.000 1.374 63 I CB -0.472 37.526 38.000 -0.003 0.000 1.057 63 I HN 0.107 nan 8.210 nan 0.000 0.413 64 A N 0.815 123.634 122.820 -0.001 0.000 1.933 64 A HA -0.170 4.151 4.320 0.000 0.000 0.218 64 A C 2.544 180.134 177.584 0.009 0.000 1.175 64 A CA 1.856 53.896 52.037 0.006 0.000 0.628 64 A CB -0.768 18.232 19.000 0.000 0.000 0.814 64 A HN 0.441 nan 8.150 nan 0.000 0.444 65 A N 0.027 122.849 122.820 0.004 0.000 1.877 65 A HA -0.092 4.228 4.320 0.000 0.000 0.216 65 A C 2.131 179.722 177.584 0.013 0.000 1.186 65 A CA 1.576 53.617 52.037 0.006 0.000 0.620 65 A CB -0.589 18.412 19.000 0.001 0.000 0.822 65 A HN 0.495 nan 8.150 nan 0.000 0.443 66 I N -0.218 120.362 120.570 0.017 0.000 2.202 66 I HA -0.131 4.040 4.170 0.000 0.000 0.242 66 I C -0.780 175.357 176.117 0.032 0.000 1.091 66 I CA 1.022 62.337 61.300 0.026 0.000 1.368 66 I CB -0.992 37.027 38.000 0.032 0.000 1.058 66 I HN 0.147 nan 8.210 nan 0.000 0.410 67 P HA -0.148 nan 4.420 nan 0.000 0.227 67 P C 0.869 178.189 177.300 0.034 0.000 1.145 67 P CA 1.190 64.314 63.100 0.041 0.000 0.769 67 P CB -0.261 31.467 31.700 0.047 0.000 0.769 68 N N 0.371 119.086 118.700 0.026 0.000 2.022 68 N HA -0.106 4.634 4.740 0.000 0.000 0.195 68 N C -0.743 174.781 175.510 0.023 0.000 1.063 68 N CA 2.002 55.066 53.050 0.022 0.000 0.851 68 N CB -1.362 37.135 38.487 0.016 0.000 1.050 68 N HN 0.114 nan 8.380 nan 0.000 0.425 69 P HA 0.220 nan 4.420 nan 0.000 0.272 69 P C -0.634 176.685 177.300 0.031 0.000 1.276 69 P CA 0.239 63.352 63.100 0.022 0.000 0.871 69 P CB 0.582 32.289 31.700 0.012 0.000 1.313 70 E N 0.624 120.846 120.200 0.037 0.000 2.349 70 E HA 0.267 4.617 4.350 0.000 0.000 0.262 70 E C -0.646 175.996 176.600 0.070 0.000 1.088 70 E CA -0.405 56.024 56.400 0.048 0.000 0.899 70 E CB 0.643 30.369 29.700 0.043 0.000 1.044 70 E HN -0.054 nan 8.360 nan 0.000 0.420 71 D N 0.423 120.880 120.400 0.094 0.000 2.228 71 D HA 0.373 5.013 4.640 0.000 0.000 0.247 71 D C -1.764 174.609 176.300 0.121 0.000 0.995 71 D CA -0.630 53.446 54.000 0.127 0.000 0.903 71 D CB 1.796 42.720 40.800 0.207 0.000 1.205 71 D HN 0.106 nan 8.370 nan 0.000 0.459 72 V N 3.516 123.497 119.914 0.112 0.000 2.525 72 V HA 0.441 4.562 4.120 0.000 0.000 0.299 72 V C -1.092 175.061 176.094 0.097 0.000 1.034 72 V CA -0.580 61.784 62.300 0.106 0.000 0.863 72 V CB 1.721 33.595 31.823 0.085 0.000 0.999 72 V HN 0.415 nan 8.190 nan 0.000 0.423 73 V N 7.142 127.135 119.914 0.131 0.000 2.432 73 V HA 0.656 4.776 4.120 0.000 0.000 0.271 73 V C 0.773 176.929 176.094 0.103 0.000 1.046 73 V CA 0.142 62.503 62.300 0.102 0.000 0.945 73 V CB 1.221 33.142 31.823 0.164 0.000 0.992 73 V HN 1.069 nan 8.190 nan 0.000 0.471 74 A N 5.962 128.800 122.820 0.030 0.000 2.309 74 A HA 0.790 5.110 4.320 0.000 0.000 0.298 74 A C -0.699 176.885 177.584 0.000 0.000 1.165 74 A CA -0.337 51.692 52.037 -0.014 0.000 0.821 74 A CB 0.603 19.523 19.000 -0.133 0.000 1.102 74 A HN 0.786 nan 8.150 nan 0.000 0.500 75 I N 1.978 122.564 120.570 0.026 0.000 2.447 75 I HA 0.591 4.761 4.170 0.000 0.000 0.287 75 I C -0.285 175.857 176.117 0.042 0.000 1.023 75 I CA 0.168 61.504 61.300 0.059 0.000 1.083 75 I CB 1.931 39.988 38.000 0.096 0.000 1.245 75 I HN 0.426 nan 8.210 nan 0.000 0.434 76 S N 4.278 119.993 115.700 0.025 0.000 2.571 76 S HA 0.378 4.848 4.470 0.000 0.000 0.238 76 S C 0.275 174.925 174.600 0.083 0.000 1.153 76 S CA -0.349 57.897 58.200 0.077 0.000 1.141 76 S CB 0.745 63.951 63.200 0.010 0.000 1.133 76 S HN 0.655 nan 8.310 nan 0.000 0.464 77 S N 2.652 118.412 115.700 0.101 0.000 2.458 77 S HA 0.167 4.637 4.470 0.000 0.000 0.223 77 S C 1.075 175.738 174.600 0.105 0.000 1.019 77 S CA -0.019 58.237 58.200 0.093 0.000 0.937 77 S CB -0.069 63.187 63.200 0.093 0.000 0.788 77 S HN 0.741 nan 8.310 nan 0.000 0.511 78 R N 1.944 122.528 120.500 0.140 0.000 2.697 78 R HA -0.019 4.321 4.340 0.000 0.000 0.265 78 R C 1.755 178.162 176.300 0.179 0.000 1.009 78 R CA 0.909 57.112 56.100 0.171 0.000 1.099 78 R CB 0.436 30.864 30.300 0.213 0.000 0.965 78 R HN 0.374 nan 8.270 nan 0.000 0.428 79 T N 1.043 115.694 114.554 0.161 0.000 2.777 79 T HA -0.130 4.220 4.350 0.000 0.000 0.266 79 T C 1.714 176.447 174.700 0.054 0.000 1.040 79 T CA 1.101 63.237 62.100 0.060 0.000 1.141 79 T CB -0.282 68.558 68.868 -0.046 0.000 0.868 79 T HN 0.559 nan 8.240 nan 0.000 0.444 80 F N 2.306 122.313 119.950 0.094 0.000 2.171 80 F HA 0.179 4.706 4.527 0.000 0.000 0.300 80 F C 2.809 178.710 175.800 0.168 0.000 1.090 80 F CA 1.228 59.290 58.000 0.103 0.000 1.293 80 F CB -0.827 38.225 39.000 0.087 0.000 1.013 80 F HN 0.372 nan 8.300 nan 0.000 0.486 81 G N -1.577 107.483 108.800 0.434 0.000 2.551 81 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 81 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 81 G C 1.448 176.530 174.900 0.304 0.000 1.137 81 G CA 0.335 45.758 45.100 0.539 0.000 0.798 81 G HN 0.345 nan 8.290 nan 0.000 0.536 82 Q N 0.203 120.108 119.800 0.175 0.000 2.077 82 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 82 Q C 2.526 178.551 176.000 0.042 0.000 0.989 82 Q CA 1.744 57.594 55.803 0.079 0.000 0.853 82 Q CB -0.175 28.592 28.738 0.047 0.000 0.907 82 Q HN 0.500 nan 8.270 nan 0.000 0.418 83 R N -0.561 119.969 120.500 0.050 0.000 2.081 83 R HA -0.133 4.208 4.340 0.000 0.000 0.235 83 R C 2.170 178.475 176.300 0.007 0.000 1.131 83 R CA 1.250 57.358 56.100 0.013 0.000 0.960 83 R CB -0.347 29.954 30.300 0.003 0.000 0.856 83 R HN 0.345 nan 8.270 nan 0.000 0.436 84 A N 0.386 123.274 122.820 0.113 0.000 1.902 84 A HA -0.141 4.180 4.320 0.000 0.000 0.217 84 A C 2.225 179.875 177.584 0.109 0.000 1.181 84 A CA 1.572 53.726 52.037 0.195 0.000 0.623 84 A CB -0.869 18.629 19.000 0.831 0.000 0.818 84 A HN 0.297 nan 8.150 nan 0.000 0.443 85 V N 0.622 120.477 119.914 -0.099 0.000 2.469 85 V HA -0.230 3.891 4.120 0.000 0.000 0.251 85 V C 2.447 178.466 176.094 -0.126 0.000 1.064 85 V CA 2.295 64.410 62.300 -0.308 0.000 1.066 85 V CB -0.681 30.922 31.823 -0.366 0.000 0.667 85 V HN 0.684 nan 8.190 nan 0.000 0.461 86 L N -0.946 120.225 121.223 -0.087 0.000 2.044 86 L HA 0.004 4.345 4.340 0.000 0.000 0.205 86 L C 2.361 179.183 176.870 -0.079 0.000 1.075 86 L CA 1.877 56.674 54.840 -0.072 0.000 0.747 86 L CB -1.453 40.570 42.059 -0.061 0.000 0.903 86 L HN 0.020 nan 8.230 nan 0.000 0.435 87 K N 0.334 120.635 120.400 -0.166 0.000 1.985 87 K HA -0.081 4.239 4.320 0.000 0.000 0.210 87 K C 2.135 178.638 176.600 -0.161 0.000 1.047 87 K CA 1.953 58.102 56.287 -0.229 0.000 0.932 87 K CB -0.914 31.314 32.500 -0.453 0.000 0.716 87 K HN 0.377 nan 8.250 nan 0.000 0.439 88 F N 1.238 121.213 119.950 0.041 0.000 2.171 88 F HA -0.138 4.389 4.527 0.000 0.000 0.300 88 F C 2.505 178.339 175.800 0.058 0.000 1.090 88 F CA 1.077 59.111 58.000 0.056 0.000 1.293 88 F CB -0.927 38.088 39.000 0.025 0.000 1.013 88 F HN 0.037 nan 8.300 nan 0.000 0.486 89 A N 0.142 123.049 122.820 0.145 0.000 1.898 89 A HA -0.016 4.305 4.320 0.000 0.000 0.216 89 A C 2.420 180.050 177.584 0.077 0.000 1.181 89 A CA 1.667 53.746 52.037 0.071 0.000 0.620 89 A CB -1.268 17.725 19.000 -0.013 0.000 0.819 89 A HN 0.297 nan 8.150 nan 0.000 0.442 90 A N -1.534 121.320 122.820 0.056 0.000 1.969 90 A HA -0.189 4.131 4.320 0.000 0.000 0.218 90 A C 2.054 179.681 177.584 0.072 0.000 1.169 90 A CA 1.553 53.614 52.037 0.041 0.000 0.635 90 A CB -0.928 18.078 19.000 0.009 0.000 0.810 90 A HN 0.726 nan 8.150 nan 0.000 0.445 91 H N 0.738 119.827 119.070 0.031 0.000 2.457 91 H HA -0.079 4.477 4.556 0.000 0.000 0.297 91 H C 0.601 175.971 175.328 0.069 0.000 1.092 91 H CA 1.763 57.845 56.048 0.056 0.000 1.309 91 H CB 0.012 29.839 29.762 0.107 0.000 1.382 91 H HN 0.560 nan 8.280 nan 0.000 0.535 92 T N -4.648 110.014 114.554 0.180 0.000 2.910 92 T HA 0.453 4.803 4.350 0.000 0.000 0.287 92 T C 1.561 176.308 174.700 0.078 0.000 1.050 92 T CA -0.403 61.773 62.100 0.127 0.000 1.011 92 T CB 1.293 70.259 68.868 0.164 0.000 1.195 92 T HN 0.026 nan 8.240 nan 0.000 0.540 93 G N 0.025 108.867 108.800 0.070 0.000 2.498 93 G HA2 0.274 4.234 3.960 0.000 0.000 0.219 93 G HA3 0.274 4.234 3.960 0.000 0.000 0.219 93 G C 0.795 175.743 174.900 0.080 0.000 1.119 93 G CA 0.305 45.447 45.100 0.070 0.000 0.766 93 G HN 1.242 nan 8.290 nan 0.000 0.552 94 A N 0.405 123.272 122.820 0.078 0.000 2.507 94 A HA 0.483 4.804 4.320 0.000 0.000 0.235 94 A C 0.922 178.511 177.584 0.008 0.000 1.070 94 A CA 0.780 52.853 52.037 0.060 0.000 0.768 94 A CB -0.003 19.033 19.000 0.061 0.000 1.011 94 A HN 0.647 nan 8.150 nan 0.000 0.502 95 T N 0.556 115.073 114.554 -0.061 0.000 2.859 95 T HA 0.786 5.136 4.350 0.000 0.000 0.281 95 T C -2.815 171.815 174.700 -0.117 0.000 1.005 95 T CA -1.626 60.384 62.100 -0.149 0.000 1.025 95 T CB 1.935 70.573 68.868 -0.385 0.000 0.977 95 T HN 0.541 nan 8.240 nan 0.000 0.458 96 P HA 0.616 nan 4.420 nan 0.000 0.293 96 P C -1.233 176.030 177.300 -0.062 0.000 1.303 96 P CA -1.045 62.012 63.100 -0.072 0.000 0.972 96 P CB 1.656 33.310 31.700 -0.076 0.000 1.377 97 I N 0.833 121.400 120.570 -0.006 0.000 2.502 97 I HA 0.262 4.433 4.170 0.000 0.000 0.276 97 I C 1.170 177.305 176.117 0.030 0.000 1.057 97 I CA -0.645 60.671 61.300 0.027 0.000 1.163 97 I CB 0.236 38.330 38.000 0.156 0.000 1.288 97 I HN 0.418 nan 8.210 nan 0.000 0.479 98 A N 4.928 127.745 122.820 -0.005 0.000 1.855 98 A HA 0.171 4.491 4.320 0.000 0.000 0.213 98 A C 2.013 179.609 177.584 0.019 0.000 1.195 98 A CA 1.457 53.493 52.037 -0.002 0.000 0.610 98 A CB -0.570 18.417 19.000 -0.022 0.000 0.837 98 A HN 0.612 nan 8.150 nan 0.000 0.444 99 G N -0.820 107.985 108.800 0.009 0.000 2.496 99 G HA2 0.265 4.226 3.960 0.000 0.000 0.214 99 G HA3 0.265 4.226 3.960 0.000 0.000 0.214 99 G C 0.408 175.330 174.900 0.036 0.000 1.234 99 G CA 0.512 45.620 45.100 0.014 0.000 0.807 99 G HN 0.441 nan 8.290 nan 0.000 0.543 100 R N -1.586 118.936 120.500 0.036 0.000 2.522 100 R HA 0.350 4.690 4.340 0.000 0.000 0.283 100 R C -1.720 174.627 176.300 0.078 0.000 1.074 100 R CA -0.680 55.459 56.100 0.065 0.000 0.925 100 R CB 1.272 31.592 30.300 0.033 0.000 1.205 100 R HN 0.186 nan 8.270 nan 0.000 0.436 101 F N 3.812 123.766 119.950 0.006 0.000 2.462 101 F HA 0.174 4.701 4.527 0.000 0.000 0.360 101 F C 0.572 176.377 175.800 0.008 0.000 1.134 101 F CA -0.151 57.859 58.000 0.016 0.000 1.148 101 F CB 0.433 39.462 39.000 0.049 0.000 1.147 101 F HN 0.608 nan 8.300 nan 0.000 0.550 102 T N 5.872 120.139 114.554 -0.478 0.000 2.930 102 T HA 0.277 4.627 4.350 0.000 0.000 0.306 102 T C -2.588 171.840 174.700 -0.453 0.000 1.045 102 T CA -1.629 60.259 62.100 -0.354 0.000 1.134 102 T CB 0.626 69.301 68.868 -0.320 0.000 0.961 102 T HN 0.380 nan 8.240 nan 0.000 0.545 103 P HA 0.299 nan 4.420 nan 0.000 0.271 103 P C 1.000 178.263 177.300 -0.061 0.000 1.216 103 P CA 0.516 63.610 63.100 -0.010 0.000 0.771 103 P CB 0.556 32.281 31.700 0.043 0.000 0.864 104 G N 2.515 111.345 108.800 0.050 0.000 2.136 104 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 104 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 104 G C 1.145 176.025 174.900 -0.033 0.000 0.989 104 G CA 0.543 45.670 45.100 0.046 0.000 0.682 104 G HN 0.604 nan 8.290 nan 0.000 0.522 105 S N -0.637 114.951 115.700 -0.186 0.000 2.356 105 S HA 0.016 4.486 4.470 0.000 0.000 0.223 105 S C 1.927 176.415 174.600 -0.187 0.000 1.032 105 S CA 1.901 59.868 58.200 -0.389 0.000 1.005 105 S CB -0.403 62.366 63.200 -0.718 0.000 0.867 105 S HN 0.420 nan 8.310 nan 0.000 0.449 106 F N 1.651 121.742 119.950 0.235 0.000 2.118 106 F HA 0.104 4.631 4.527 0.000 0.000 0.293 106 F C 3.255 179.253 175.800 0.331 0.000 1.102 106 F CA 1.338 59.593 58.000 0.425 0.000 1.247 106 F CB -1.276 37.941 39.000 0.362 0.000 1.017 106 F HN 0.233 nan 8.300 nan 0.000 0.475 107 T N 0.383 115.191 114.554 0.424 0.000 2.708 107 T HA -0.147 4.203 4.350 0.000 0.000 0.266 107 T C 0.971 175.778 174.700 0.178 0.000 1.037 107 T CA 1.364 63.612 62.100 0.247 0.000 1.146 107 T CB -0.640 68.292 68.868 0.107 0.000 0.865 107 T HN 0.244 nan 8.240 nan 0.000 0.435 108 N N 0.447 119.218 118.700 0.118 0.000 3.194 108 N HA 0.049 4.789 4.740 0.000 0.000 0.271 108 N C 0.214 175.759 175.510 0.058 0.000 1.308 108 N CA -0.410 52.687 53.050 0.077 0.000 1.042 108 N CB -0.060 38.438 38.487 0.018 0.000 1.310 108 N HN 0.348 nan 8.380 nan 0.000 0.502 109 Y N 1.153 121.472 120.300 0.032 0.000 2.242 109 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 109 Y C 2.113 178.015 175.900 0.003 0.000 1.137 109 Y CA 1.004 59.108 58.100 0.006 0.000 1.181 109 Y CB 0.122 38.606 38.460 0.039 0.000 0.989 109 Y HN 0.354 nan 8.280 nan 0.000 0.527 110 I N -0.286 120.390 120.570 0.177 0.000 2.208 110 I HA -0.321 3.849 4.170 0.000 0.000 0.245 110 I C 1.816 177.948 176.117 0.025 0.000 1.097 110 I CA 2.098 63.464 61.300 0.110 0.000 1.363 110 I CB -0.998 37.051 38.000 0.083 0.000 1.051 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 T N 0.922 115.467 114.554 -0.015 0.000 2.652 111 T HA -0.199 4.151 4.350 0.000 0.000 0.267 111 T C 1.131 175.775 174.700 -0.092 0.000 1.039 111 T CA 1.090 63.161 62.100 -0.048 0.000 1.153 111 T CB -0.285 68.547 68.868 -0.060 0.000 0.863 111 T HN 0.114 nan 8.240 nan 0.000 0.428 112 R N 2.896 123.287 120.500 -0.182 0.000 2.369 112 R HA 0.302 4.642 4.340 0.000 0.000 0.310 112 R C -0.235 175.893 176.300 -0.288 0.000 1.141 112 R CA -0.431 55.524 56.100 -0.242 0.000 1.116 112 R CB -0.101 29.995 30.300 -0.340 0.000 1.135 112 R HN 0.321 nan 8.270 nan 0.000 0.529 113 S N 2.833 118.479 115.700 -0.090 0.000 2.585 113 S HA 0.599 5.070 4.470 0.000 0.000 0.273 113 S C -0.089 174.626 174.600 0.192 0.000 1.339 113 S CA -0.326 57.908 58.200 0.057 0.000 1.028 113 S CB 0.655 63.899 63.200 0.073 0.000 0.906 113 S HN 0.537 nan 8.310 nan 0.000 0.528 114 F N -0.062 120.040 119.950 0.254 0.000 3.457 114 F HA 0.319 4.846 4.527 0.000 0.000 0.325 114 F C -1.928 174.093 175.800 0.368 0.000 1.011 114 F CA -0.928 57.258 58.000 0.309 0.000 0.819 114 F CB 0.655 39.841 39.000 0.311 0.000 1.712 114 F HN 0.862 nan 8.300 nan 0.000 0.438 115 K N 1.696 121.897 120.400 -0.332 0.000 2.130 115 K HA 0.530 4.850 4.320 0.000 0.000 0.268 115 K C -1.014 175.424 176.600 -0.271 0.000 0.983 115 K CA -0.638 55.491 56.287 -0.264 0.000 0.893 115 K CB 1.606 33.913 32.500 -0.321 0.000 1.066 115 K HN 0.573 nan 8.250 nan 0.000 0.450 116 E N 3.005 122.837 120.200 -0.613 0.000 2.414 116 E HA 0.083 4.433 4.350 0.000 0.000 0.263 116 E C -1.962 174.572 176.600 -0.109 0.000 1.000 116 E CA -1.707 54.315 56.400 -0.630 0.000 0.914 116 E CB -0.121 29.364 29.700 -0.358 0.000 0.948 116 E HN 0.395 nan 8.360 nan 0.000 0.444 117 P HA 0.004 nan 4.420 nan 0.000 0.272 117 P C -0.012 177.377 177.300 0.149 0.000 1.230 117 P CA -0.465 62.748 63.100 0.189 0.000 0.788 117 P CB 0.853 32.724 31.700 0.284 0.000 0.949 118 R N 0.416 120.988 120.500 0.120 0.000 2.153 118 R HA 0.174 4.514 4.340 0.000 0.000 0.218 118 R C 0.795 177.148 176.300 0.090 0.000 1.072 118 R CA 0.578 56.728 56.100 0.084 0.000 0.990 118 R CB -1.158 29.179 30.300 0.062 0.000 0.889 118 R HN 0.485 nan 8.270 nan 0.000 0.452 119 L N -2.349 118.945 121.223 0.118 0.000 2.765 119 L HA 0.548 4.889 4.340 0.000 0.000 0.263 119 L C -1.728 175.224 176.870 0.138 0.000 1.068 119 L CA -1.037 53.861 54.840 0.097 0.000 0.903 119 L CB 2.178 44.276 42.059 0.066 0.000 1.512 119 L HN -0.271 nan 8.230 nan 0.000 0.404 120 V N 2.749 122.719 119.914 0.092 0.000 2.638 120 V HA 0.581 4.701 4.120 0.000 0.000 0.306 120 V C -1.480 174.657 176.094 0.073 0.000 1.052 120 V CA -0.538 61.829 62.300 0.112 0.000 0.885 120 V CB 1.927 33.788 31.823 0.063 0.000 0.999 120 V HN 0.656 nan 8.190 nan 0.000 0.424 121 I N 7.916 128.540 120.570 0.089 0.000 2.337 121 I HA 0.466 4.636 4.170 0.000 0.000 0.285 121 I C -0.760 175.432 176.117 0.125 0.000 1.041 121 I CA -0.021 61.340 61.300 0.102 0.000 1.199 121 I CB 1.364 39.433 38.000 0.115 0.000 1.370 121 I HN 0.473 nan 8.210 nan 0.000 0.470 122 V N 7.908 127.887 119.914 0.109 0.000 2.472 122 V HA 0.272 4.392 4.120 0.000 0.000 0.290 122 V C 1.122 177.329 176.094 0.188 0.000 1.037 122 V CA 0.187 62.551 62.300 0.106 0.000 0.908 122 V CB 1.925 33.756 31.823 0.013 0.000 0.985 122 V HN 0.915 nan 8.190 nan 0.000 0.454 123 T N 3.525 118.255 114.554 0.293 0.000 2.613 123 T HA -0.065 4.285 4.350 0.000 0.000 0.248 123 T C 0.509 175.278 174.700 0.116 0.000 1.107 123 T CA 1.344 63.639 62.100 0.324 0.000 1.238 123 T CB -0.179 69.057 68.868 0.613 0.000 0.899 123 T HN 0.764 nan 8.240 nan 0.000 0.400 124 D N 1.910 122.369 120.400 0.099 0.000 2.456 124 D HA 0.335 4.975 4.640 0.000 0.000 0.219 124 D C -1.501 174.799 176.300 -0.000 0.000 1.126 124 D CA -2.480 51.539 54.000 0.032 0.000 0.890 124 D CB 1.632 42.456 40.800 0.040 0.000 1.025 124 D HN 0.158 nan 8.370 nan 0.000 0.511 125 P HA -0.193 nan 4.420 nan 0.000 0.218 125 P C 1.445 178.692 177.300 -0.089 0.000 1.148 125 P CA 0.779 63.841 63.100 -0.063 0.000 0.822 125 P CB 0.444 32.111 31.700 -0.055 0.000 0.784 126 R N -0.040 120.420 120.500 -0.066 0.000 2.066 126 R HA -0.085 4.255 4.340 0.000 0.000 0.232 126 R C 2.590 178.850 176.300 -0.066 0.000 1.131 126 R CA 1.886 57.941 56.100 -0.075 0.000 0.955 126 R CB -0.775 29.498 30.300 -0.045 0.000 0.851 126 R HN 0.087 nan 8.270 nan 0.000 0.432 127 S N 0.351 116.031 115.700 -0.035 0.000 2.368 127 S HA -0.106 4.364 4.470 0.000 0.000 0.224 127 S C 0.970 175.546 174.600 -0.041 0.000 1.029 127 S CA 1.480 59.669 58.200 -0.017 0.000 0.988 127 S CB -0.173 63.040 63.200 0.020 0.000 0.838 127 S HN 0.364 nan 8.310 nan 0.000 0.462 128 D N 1.362 121.725 120.400 -0.061 0.000 2.338 128 D HA 0.278 4.918 4.640 0.000 0.000 0.239 128 D C 1.658 177.843 176.300 -0.193 0.000 1.095 128 D CA 0.584 54.514 54.000 -0.117 0.000 0.888 128 D CB -0.195 40.547 40.800 -0.098 0.000 0.899 128 D HN 0.451 nan 8.370 nan 0.000 0.525 129 A N 0.589 123.306 122.820 -0.171 0.000 1.948 129 A HA -0.284 4.036 4.320 0.000 0.000 0.220 129 A C 2.096 179.540 177.584 -0.232 0.000 1.177 129 A CA 1.528 53.431 52.037 -0.223 0.000 0.636 129 A CB -0.533 18.333 19.000 -0.224 0.000 0.815 129 A HN 0.295 nan 8.150 nan 0.000 0.449 130 Q N -0.599 119.086 119.800 -0.191 0.000 2.084 130 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 130 Q C 2.188 178.022 176.000 -0.277 0.000 0.978 130 Q CA 1.639 57.353 55.803 -0.149 0.000 0.844 130 Q CB -0.343 28.385 28.738 -0.018 0.000 0.898 130 Q HN 0.626 nan 8.270 nan 0.000 0.426 131 A N 0.947 123.406 122.820 -0.603 0.000 1.902 131 A HA -0.157 4.163 4.320 0.000 0.000 0.217 131 A C 1.958 179.238 177.584 -0.507 0.000 1.181 131 A CA 1.227 52.727 52.037 -0.895 0.000 0.623 131 A CB -0.530 17.841 19.000 -1.049 0.000 0.818 131 A HN 0.454 nan 8.150 nan 0.000 0.443 132 I N -0.047 120.307 120.570 -0.360 0.000 2.226 132 I HA -0.192 3.978 4.170 0.000 0.000 0.245 132 I C 2.175 178.167 176.117 -0.209 0.000 1.100 132 I CA 1.387 62.530 61.300 -0.262 0.000 1.374 132 I CB -1.087 36.790 38.000 -0.205 0.000 1.057 132 I HN 0.239 nan 8.210 nan 0.000 0.413 133 K N 0.800 121.085 120.400 -0.190 0.000 2.057 133 K HA -0.154 4.166 4.320 0.000 0.000 0.207 133 K C 1.891 178.467 176.600 -0.040 0.000 1.049 133 K CA 1.011 57.239 56.287 -0.099 0.000 0.931 133 K CB -0.321 32.125 32.500 -0.090 0.000 0.714 133 K HN 0.345 nan 8.250 nan 0.000 0.440 134 E N 0.617 120.775 120.200 -0.069 0.000 2.153 134 E HA -0.112 4.238 4.350 0.000 0.000 0.194 134 E C 1.966 178.539 176.600 -0.045 0.000 0.988 134 E CA 0.997 57.412 56.400 0.025 0.000 0.811 134 E CB -0.172 29.630 29.700 0.169 0.000 0.746 134 E HN 0.260 nan 8.360 nan 0.000 0.466 135 A N 0.989 123.637 122.820 -0.287 0.000 1.902 135 A HA -0.182 4.138 4.320 0.000 0.000 0.217 135 A C 2.432 179.977 177.584 -0.064 0.000 1.181 135 A CA 1.946 53.819 52.037 -0.273 0.000 0.623 135 A CB -0.686 18.114 19.000 -0.333 0.000 0.818 135 A HN 0.267 nan 8.150 nan 0.000 0.443 136 S N -1.803 113.885 115.700 -0.019 0.000 2.370 136 S HA -0.240 4.230 4.470 0.000 0.000 0.226 136 S C 1.904 176.534 174.600 0.050 0.000 1.033 136 S CA 1.846 60.064 58.200 0.030 0.000 1.011 136 S CB -0.576 62.673 63.200 0.081 0.000 0.852 136 S HN 0.681 nan 8.310 nan 0.000 0.457 137 Y N 1.293 121.597 120.300 0.006 0.000 2.181 137 Y HA -0.044 4.506 4.550 0.000 0.000 0.288 137 Y C 2.376 178.296 175.900 0.033 0.000 1.146 137 Y CA 1.785 59.901 58.100 0.027 0.000 1.164 137 Y CB -0.673 37.813 38.460 0.042 0.000 0.982 137 Y HN 0.160 nan 8.280 nan 0.000 0.515 138 V N 1.398 121.374 119.914 0.104 0.000 2.970 138 V HA -0.150 3.970 4.120 0.000 0.000 0.260 138 V C 0.977 177.045 176.094 -0.043 0.000 1.100 138 V CA 1.946 64.278 62.300 0.053 0.000 1.122 138 V CB -1.190 30.753 31.823 0.200 0.000 0.721 138 V HN 0.808 nan 8.190 nan 0.000 0.483 139 N N -0.382 118.284 118.700 -0.056 0.000 2.780 139 N HA -0.181 4.560 4.740 0.000 0.000 0.248 139 N C -0.332 175.166 175.510 -0.020 0.000 1.102 139 N CA 0.273 53.292 53.050 -0.051 0.000 0.697 139 N CB -0.933 37.510 38.487 -0.074 0.000 1.028 139 N HN 0.566 nan 8.380 nan 0.000 0.554 140 I N 0.989 121.554 120.570 -0.008 0.000 2.359 140 I HA 0.380 4.550 4.170 0.000 0.000 0.294 140 I C -1.964 174.145 176.117 -0.013 0.000 0.987 140 I CA -2.061 59.245 61.300 0.010 0.000 1.225 140 I CB 1.368 39.398 38.000 0.051 0.000 1.366 140 I HN -0.048 nan 8.210 nan 0.000 0.466 141 P HA 0.068 nan 4.420 nan 0.000 0.269 141 P C -0.931 176.362 177.300 -0.012 0.000 1.209 141 P CA -0.057 63.040 63.100 -0.006 0.000 0.776 141 P CB 0.621 32.323 31.700 0.002 0.000 0.876 142 V N 4.248 124.151 119.914 -0.018 0.000 2.444 142 V HA 0.414 4.534 4.120 0.000 0.000 0.294 142 V C 0.301 176.387 176.094 -0.013 0.000 1.022 142 V CA -0.560 61.726 62.300 -0.024 0.000 0.850 142 V CB 1.148 32.950 31.823 -0.035 0.000 0.992 142 V HN 0.372 nan 8.190 nan 0.000 0.426 143 I N 2.200 122.769 120.570 -0.002 0.000 2.493 143 I HA 1.051 5.221 4.170 0.000 0.000 0.298 143 I C -0.168 175.952 176.117 0.005 0.000 0.998 143 I CA -0.655 60.643 61.300 -0.003 0.000 1.137 143 I CB 2.058 40.062 38.000 0.007 0.000 1.310 143 I HN 0.636 nan 8.210 nan 0.000 0.445 144 A N 5.176 127.985 122.820 -0.018 0.000 2.566 144 A HA 0.627 4.948 4.320 0.000 0.000 0.297 144 A C -1.590 175.958 177.584 -0.060 0.000 1.059 144 A CA -0.583 51.447 52.037 -0.011 0.000 0.691 144 A CB 1.690 20.677 19.000 -0.022 0.000 1.282 144 A HN 0.783 nan 8.150 nan 0.000 0.401 145 L N 2.095 123.281 121.223 -0.063 0.000 2.312 145 L HA 0.647 4.987 4.340 0.000 0.000 0.287 145 L C -0.368 176.431 176.870 -0.119 0.000 1.091 145 L CA 0.836 55.590 54.840 -0.144 0.000 0.846 145 L CB 0.182 42.084 42.059 -0.262 0.000 1.219 145 L HN 0.642 nan 8.230 nan 0.000 0.439 146 T N 3.909 118.383 114.554 -0.133 0.000 2.876 146 T HA 0.531 4.881 4.350 0.000 0.000 0.289 146 T C -0.634 173.993 174.700 -0.121 0.000 1.014 146 T CA -0.632 61.402 62.100 -0.111 0.000 0.986 146 T CB 1.663 70.466 68.868 -0.108 0.000 1.021 146 T HN 0.657 nan 8.240 nan 0.000 0.458 147 D N 1.639 121.991 120.400 -0.079 0.000 2.570 147 D HA 0.232 4.872 4.640 0.000 0.000 0.266 147 D C 1.448 177.727 176.300 -0.035 0.000 1.182 147 D CA -0.808 53.159 54.000 -0.055 0.000 1.088 147 D CB -0.005 40.774 40.800 -0.035 0.000 1.186 147 D HN 0.303 nan 8.370 nan 0.000 0.618 148 L N 0.301 121.517 121.223 -0.012 0.000 2.191 148 L HA -0.099 4.241 4.340 0.000 0.000 0.212 148 L C 1.143 178.003 176.870 -0.016 0.000 1.103 148 L CA 1.956 56.786 54.840 -0.016 0.000 0.769 148 L CB -0.953 41.088 42.059 -0.031 0.000 0.908 148 L HN 0.234 nan 8.230 nan 0.000 0.438 149 D N -1.250 119.144 120.400 -0.010 0.000 2.269 149 D HA -0.010 4.630 4.640 0.000 0.000 0.208 149 D C 0.789 177.090 176.300 0.002 0.000 0.963 149 D CA 0.624 54.623 54.000 -0.002 0.000 0.864 149 D CB 0.054 40.850 40.800 -0.006 0.000 0.936 149 D HN 0.294 nan 8.370 nan 0.000 0.505 150 S N -0.113 115.586 115.700 -0.002 0.000 2.704 150 S HA 0.537 5.008 4.470 0.000 0.000 0.305 150 S C -2.582 172.036 174.600 0.030 0.000 1.107 150 S CA -1.353 56.847 58.200 0.001 0.000 0.993 150 S CB 1.916 65.105 63.200 -0.018 0.000 1.110 150 S HN -0.155 nan 8.310 nan 0.000 0.534 151 P HA 0.204 nan 4.420 nan 0.000 0.281 151 P C 0.393 177.761 177.300 0.113 0.000 1.286 151 P CA -0.142 63.015 63.100 0.096 0.000 0.772 151 P CB 0.696 32.534 31.700 0.231 0.000 0.862 152 S N 2.424 118.169 115.700 0.074 0.000 2.428 152 S HA -0.172 4.298 4.470 0.000 0.000 0.230 152 S C 1.684 176.295 174.600 0.018 0.000 1.014 152 S CA 0.673 58.896 58.200 0.039 0.000 0.957 152 S CB -0.675 62.598 63.200 0.122 0.000 0.784 152 S HN 0.489 nan 8.310 nan 0.000 0.499 153 E N 0.467 120.639 120.200 -0.046 0.000 2.118 153 E HA -0.159 4.191 4.350 0.000 0.000 0.195 153 E C 1.329 177.768 176.600 -0.268 0.000 0.992 153 E CA 1.290 57.571 56.400 -0.197 0.000 0.804 153 E CB -0.246 29.218 29.700 -0.393 0.000 0.741 153 E HN 0.666 nan 8.360 nan 0.000 0.458 154 F N 0.698 120.617 119.950 -0.052 0.000 2.234 154 F HA -0.038 4.489 4.527 0.000 0.000 0.299 154 F C 0.994 176.759 175.800 -0.059 0.000 1.087 154 F CA 0.312 58.277 58.000 -0.059 0.000 1.340 154 F CB 0.008 38.964 39.000 -0.074 0.000 1.031 154 F HN -0.186 nan 8.300 nan 0.000 0.500 155 V N 1.565 121.536 119.914 0.094 0.000 2.461 155 V HA 0.006 4.127 4.120 0.000 0.000 0.275 155 V C 0.605 176.696 176.094 -0.005 0.000 1.047 155 V CA -0.526 61.790 62.300 0.028 0.000 0.955 155 V CB 1.015 32.830 31.823 -0.012 0.000 0.988 155 V HN 0.116 nan 8.190 nan 0.000 0.471 156 D N 3.040 123.434 120.400 -0.008 0.000 2.097 156 D HA -0.042 4.598 4.640 0.000 0.000 0.197 156 D C 0.479 176.765 176.300 -0.023 0.000 0.984 156 D CA 1.378 55.368 54.000 -0.016 0.000 0.826 156 D CB 0.289 41.080 40.800 -0.015 0.000 0.973 156 D HN 0.375 nan 8.370 nan 0.000 0.460 157 V N 0.811 120.707 119.914 -0.030 0.000 2.409 157 V HA 0.602 4.723 4.120 0.000 0.000 0.290 157 V C -0.314 175.741 176.094 -0.065 0.000 1.017 157 V CA -0.942 61.333 62.300 -0.043 0.000 0.841 157 V CB 1.479 33.279 31.823 -0.040 0.000 1.003 157 V HN 0.108 nan 8.190 nan 0.000 0.426 158 A N 5.906 128.670 122.820 -0.093 0.000 2.317 158 A HA 0.885 5.205 4.320 0.000 0.000 0.327 158 A C -0.521 176.955 177.584 -0.181 0.000 1.178 158 A CA -0.496 51.447 52.037 -0.157 0.000 0.817 158 A CB 0.732 19.576 19.000 -0.260 0.000 1.189 158 A HN 0.804 nan 8.150 nan 0.000 0.489 159 I N 4.373 124.833 120.570 -0.183 0.000 2.442 159 I HA 0.240 4.410 4.170 0.000 0.000 0.279 159 I C -2.203 173.783 176.117 -0.217 0.000 1.081 159 I CA -1.978 59.209 61.300 -0.189 0.000 1.197 159 I CB 1.469 39.359 38.000 -0.183 0.000 1.394 159 I HN 0.396 nan 8.210 nan 0.000 0.488 160 P HA 0.175 nan 4.420 nan 0.000 0.270 160 P C -0.463 176.759 177.300 -0.129 0.000 1.242 160 P CA 0.185 63.145 63.100 -0.234 0.000 0.768 160 P CB 0.862 32.373 31.700 -0.316 0.000 0.820 161 C N 1.897 121.138 119.300 -0.099 0.000 3.037 161 C HA 0.143 4.603 4.460 0.000 0.000 0.335 161 C C 0.073 175.056 174.990 -0.012 0.000 1.333 161 C CA -0.834 58.163 59.018 -0.036 0.000 1.211 161 C CB 0.919 28.607 27.740 -0.086 0.000 1.377 161 C HN 0.605 nan 8.230 nan 0.000 0.451 162 N N 1.900 120.627 118.700 0.045 0.000 2.332 162 N HA -0.064 4.677 4.740 0.000 0.000 0.274 162 N C 1.228 176.697 175.510 -0.068 0.000 1.351 162 N CA 0.434 53.475 53.050 -0.015 0.000 0.875 162 N CB 0.570 39.041 38.487 -0.027 0.000 1.140 162 N HN 0.730 nan 8.380 nan 0.000 0.489 163 N N 4.067 122.713 118.700 -0.090 0.000 2.396 163 N HA -0.137 4.604 4.740 0.000 0.000 0.180 163 N C 0.510 175.945 175.510 -0.125 0.000 1.028 163 N CA 0.840 53.825 53.050 -0.109 0.000 0.893 163 N CB 0.134 38.578 38.487 -0.071 0.000 0.967 163 N HN 0.555 nan 8.380 nan 0.000 0.440 164 R N -0.184 120.216 120.500 -0.166 0.000 2.856 164 R HA 0.485 4.825 4.340 0.000 0.000 0.258 164 R C -0.642 175.494 176.300 -0.274 0.000 1.066 164 R CA 0.161 56.084 56.100 -0.295 0.000 1.045 164 R CB 1.185 31.215 30.300 -0.450 0.000 1.178 164 R HN 0.153 nan 8.270 nan 0.000 0.499 165 G N 2.081 110.661 108.800 -0.366 0.000 3.402 165 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 165 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 165 G C -0.111 174.825 174.900 0.061 0.000 0.983 165 G CA -0.062 44.981 45.100 -0.095 0.000 0.821 165 G HN 0.724 nan 8.290 nan 0.000 0.500 166 K N 1.105 121.620 120.400 0.192 0.000 2.097 166 K HA -0.086 4.234 4.320 0.000 0.000 0.205 166 K C 2.031 178.656 176.600 0.041 0.000 1.050 166 K CA 1.772 58.141 56.287 0.136 0.000 0.938 166 K CB -0.059 32.496 32.500 0.091 0.000 0.718 166 K HN 0.780 nan 8.250 nan 0.000 0.442 167 H N -0.364 118.724 119.070 0.030 0.000 2.387 167 H HA -0.112 4.444 4.556 0.000 0.000 0.299 167 H C 2.346 177.634 175.328 -0.067 0.000 1.099 167 H CA 1.747 57.794 56.048 -0.001 0.000 1.315 167 H CB -0.021 29.719 29.762 -0.037 0.000 1.380 167 H HN 0.101 nan 8.280 nan 0.000 0.513 168 S N 0.059 115.730 115.700 -0.048 0.000 2.336 168 S HA -0.091 4.379 4.470 0.000 0.000 0.216 168 S C 2.241 176.736 174.600 -0.175 0.000 1.032 168 S CA 1.033 59.072 58.200 -0.269 0.000 0.973 168 S CB -0.342 62.720 63.200 -0.230 0.000 0.888 168 S HN 0.503 nan 8.310 nan 0.000 0.455 169 I N 0.115 120.558 120.570 -0.212 0.000 2.208 169 I HA 0.074 4.244 4.170 0.000 0.000 0.245 169 I C 2.420 178.356 176.117 -0.301 0.000 1.097 169 I CA 1.713 62.676 61.300 -0.562 0.000 1.363 169 I CB -1.294 36.351 38.000 -0.590 0.000 1.051 169 I HN 0.355 nan 8.210 nan 0.000 0.413 170 G N 1.720 110.610 108.800 0.149 0.000 2.418 170 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 170 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 170 G C 1.733 176.882 174.900 0.415 0.000 1.158 170 G CA 0.966 46.363 45.100 0.494 0.000 0.771 170 G HN 0.488 nan 8.290 nan 0.000 0.545 171 L N -0.204 121.205 121.223 0.310 0.000 1.976 171 L HA -0.057 4.283 4.340 0.000 0.000 0.209 171 L C 2.788 179.516 176.870 -0.237 0.000 1.071 171 L CA 1.327 56.390 54.840 0.370 0.000 0.746 171 L CB -0.222 42.020 42.059 0.306 0.000 0.890 171 L HN 0.196 nan 8.230 nan 0.000 0.432 172 I N -0.941 119.519 120.570 -0.183 0.000 2.179 172 I HA -0.296 3.874 4.170 0.000 0.000 0.242 172 I C 2.282 178.167 176.117 -0.386 0.000 1.088 172 I CA 1.458 62.568 61.300 -0.316 0.000 1.357 172 I CB -0.828 36.970 38.000 -0.337 0.000 1.051 172 I HN 0.372 nan 8.210 nan 0.000 0.409 173 W N 0.961 121.962 121.300 -0.498 0.000 2.335 173 W HA -0.257 4.403 4.660 0.000 0.000 0.311 173 W C 3.004 179.062 176.519 -0.769 0.000 1.213 173 W CA 1.747 58.666 57.345 -0.710 0.000 1.274 173 W CB -1.639 27.140 29.460 -1.136 0.000 1.148 173 W HN 0.406 nan 8.180 nan 0.000 0.498 174 Y N 0.011 119.976 120.300 -0.559 0.000 2.165 174 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 174 Y C 2.290 178.203 175.900 0.021 0.000 1.155 174 Y CA 1.533 59.644 58.100 0.017 0.000 1.164 174 Y CB -1.650 37.068 38.460 0.430 0.000 0.978 174 Y HN -0.089 nan 8.280 nan 0.000 0.513 175 L N 1.286 121.959 121.223 -0.916 0.000 2.046 175 L HA -0.129 4.211 4.340 0.000 0.000 0.208 175 L C 2.252 179.011 176.870 -0.185 0.000 1.077 175 L CA 1.938 56.461 54.840 -0.530 0.000 0.747 175 L CB -1.057 40.643 42.059 -0.598 0.000 0.896 175 L HN 0.523 nan 8.230 nan 0.000 0.432 176 L N -1.230 119.890 121.223 -0.172 0.000 2.131 176 L HA 0.008 4.349 4.340 0.000 0.000 0.210 176 L C 2.448 179.325 176.870 0.012 0.000 1.092 176 L CA 2.011 56.816 54.840 -0.059 0.000 0.759 176 L CB -2.003 40.045 42.059 -0.019 0.000 0.903 176 L HN 0.125 nan 8.230 nan 0.000 0.435 177 A N 0.072 122.916 122.820 0.040 0.000 1.898 177 A HA -0.146 4.174 4.320 0.000 0.000 0.216 177 A C 2.563 180.226 177.584 0.132 0.000 1.181 177 A CA 1.420 53.526 52.037 0.116 0.000 0.620 177 A CB -0.675 18.415 19.000 0.150 0.000 0.819 177 A HN 0.474 nan 8.150 nan 0.000 0.442 178 R N 0.393 120.953 120.500 0.100 0.000 2.091 178 R HA -0.165 4.175 4.340 0.000 0.000 0.238 178 R C 1.756 178.124 176.300 0.113 0.000 1.136 178 R CA 2.012 58.197 56.100 0.141 0.000 0.959 178 R CB -0.456 29.934 30.300 0.149 0.000 0.856 178 R HN 0.719 nan 8.270 nan 0.000 0.437 179 E N -0.164 120.076 120.200 0.067 0.000 2.110 179 E HA -0.131 4.219 4.350 0.000 0.000 0.193 179 E C 2.026 178.663 176.600 0.062 0.000 0.988 179 E CA 1.390 57.819 56.400 0.049 0.000 0.804 179 E CB 0.036 29.745 29.700 0.016 0.000 0.745 179 E HN 0.147 nan 8.360 nan 0.000 0.458 180 V N 1.573 121.535 119.914 0.080 0.000 2.295 180 V HA -0.248 3.872 4.120 0.000 0.000 0.246 180 V C 2.255 178.404 176.094 0.092 0.000 1.049 180 V CA 1.269 63.619 62.300 0.084 0.000 1.024 180 V CB -0.391 31.495 31.823 0.104 0.000 0.648 180 V HN 0.293 nan 8.190 nan 0.000 0.447 181 L N -0.132 121.166 121.223 0.125 0.000 2.056 181 L HA -0.116 4.224 4.340 0.000 0.000 0.207 181 L C 2.609 179.531 176.870 0.086 0.000 1.078 181 L CA 1.838 56.746 54.840 0.114 0.000 0.749 181 L CB -1.455 40.700 42.059 0.160 0.000 0.901 181 L HN 0.346 nan 8.230 nan 0.000 0.433 182 R N 0.743 121.295 120.500 0.087 0.000 2.105 182 R HA -0.196 4.144 4.340 0.000 0.000 0.239 182 R C 2.185 178.515 176.300 0.050 0.000 1.135 182 R CA 1.358 57.498 56.100 0.066 0.000 0.967 182 R CB -0.793 29.544 30.300 0.062 0.000 0.861 182 R HN 0.237 nan 8.270 nan 0.000 0.442 183 L N 0.395 121.647 121.223 0.049 0.000 2.141 183 L HA -0.028 4.312 4.340 0.000 0.000 0.209 183 L C 1.961 178.853 176.870 0.037 0.000 1.094 183 L CA 1.674 56.536 54.840 0.038 0.000 0.763 183 L CB -0.225 41.855 42.059 0.035 0.000 0.908 183 L HN 0.118 nan 8.230 nan 0.000 0.437 184 R N -0.492 120.035 120.500 0.044 0.000 2.115 184 R HA 0.100 4.440 4.340 0.000 0.000 0.226 184 R C 1.298 177.618 176.300 0.033 0.000 1.100 184 R CA 0.871 56.994 56.100 0.039 0.000 0.980 184 R CB -0.286 30.041 30.300 0.044 0.000 0.875 184 R HN 0.564 nan 8.270 nan 0.000 0.445 185 G N -0.770 108.052 108.800 0.037 0.000 2.134 185 G HA2 -0.256 3.704 3.960 0.000 0.000 0.209 185 G HA3 -0.256 3.704 3.960 0.000 0.000 0.209 185 G C 0.755 175.673 174.900 0.031 0.000 0.993 185 G CA 0.204 45.322 45.100 0.031 0.000 0.669 185 G HN 0.424 nan 8.290 nan 0.000 0.519 186 A N 0.000 122.843 122.820 0.038 0.000 1.930 186 A HA 0.431 4.751 4.320 0.000 0.000 0.217 186 A C 1.977 179.582 177.584 0.035 0.000 1.175 186 A CA 1.772 53.829 52.037 0.033 0.000 0.627 186 A CB -0.330 18.693 19.000 0.039 0.000 0.815 186 A HN 1.472 nan 8.150 nan 0.000 0.443 187 L N -1.280 119.971 121.223 0.047 0.000 3.717 187 L HA -0.167 4.173 4.340 0.000 0.000 0.411 187 L C 0.380 177.280 176.870 0.051 0.000 1.233 187 L CA -0.027 54.841 54.840 0.046 0.000 0.917 187 L CB -2.645 39.433 42.059 0.032 0.000 1.902 187 L HN 0.412 nan 8.230 nan 0.000 0.894 188 V N -3.743 116.214 119.914 0.072 0.000 2.924 188 V HA 0.415 4.535 4.120 0.000 0.000 0.305 188 V C 1.033 177.190 176.094 0.105 0.000 1.073 188 V CA -0.547 61.801 62.300 0.080 0.000 1.098 188 V CB 1.209 33.093 31.823 0.102 0.000 1.000 188 V HN 0.108 nan 8.190 nan 0.000 0.484 189 D N 1.286 121.741 120.400 0.092 0.000 2.414 189 D HA 0.329 4.969 4.640 0.000 0.000 0.259 189 D C 0.547 176.915 176.300 0.115 0.000 1.269 189 D CA -0.373 53.674 54.000 0.078 0.000 1.028 189 D CB 0.328 41.157 40.800 0.048 0.000 1.093 189 D HN 0.604 nan 8.370 nan 0.000 0.545 190 R N -0.628 119.904 120.500 0.053 0.000 2.827 190 R HA 0.139 4.479 4.340 0.000 0.000 0.269 190 R C 0.433 176.761 176.300 0.047 0.000 1.048 190 R CA 0.180 56.286 56.100 0.010 0.000 1.173 190 R CB 0.208 30.453 30.300 -0.092 0.000 1.070 190 R HN 0.245 nan 8.270 nan 0.000 0.498 191 T N 0.897 115.439 114.554 -0.020 0.000 2.869 191 T HA 0.037 4.387 4.350 0.000 0.000 0.295 191 T C 0.872 175.589 174.700 0.028 0.000 0.987 191 T CA -0.477 61.631 62.100 0.014 0.000 1.109 191 T CB 1.037 69.899 68.868 -0.010 0.000 0.932 191 T HN 0.438 nan 8.240 nan 0.000 0.518 192 Q N 4.033 123.868 119.800 0.058 0.000 2.172 192 Q HA 0.071 4.411 4.340 0.000 0.000 0.200 192 Q C -0.763 175.254 176.000 0.028 0.000 0.964 192 Q CA 1.200 57.032 55.803 0.049 0.000 0.855 192 Q CB -0.641 28.116 28.738 0.032 0.000 0.918 192 Q HN 0.584 nan 8.270 nan 0.000 0.444 193 P HA -0.158 nan 4.420 nan 0.000 0.228 193 P C 0.355 177.699 177.300 0.073 0.000 1.151 193 P CA 0.742 63.787 63.100 -0.091 0.000 0.770 193 P CB -0.170 31.260 31.700 -0.449 0.000 0.786 194 W N 2.292 123.554 121.300 -0.063 0.000 2.350 194 W HA -0.207 4.453 4.660 0.000 0.000 0.289 194 W C 2.412 178.904 176.519 -0.045 0.000 1.215 194 W CA 2.438 59.753 57.345 -0.050 0.000 1.236 194 W CB -0.815 28.593 29.460 -0.086 0.000 1.130 194 W HN 0.048 nan 8.180 nan 0.000 0.541 195 S N -0.217 115.529 115.700 0.076 0.000 2.399 195 S HA -0.262 4.208 4.470 0.000 0.000 0.231 195 S C 1.834 176.348 174.600 -0.144 0.000 1.022 195 S CA 1.600 59.761 58.200 -0.066 0.000 0.983 195 S CB -1.011 62.195 63.200 0.009 0.000 0.803 195 S HN 0.386 nan 8.310 nan 0.000 0.480 196 I N 1.062 121.573 120.570 -0.099 0.000 2.286 196 I HA -0.058 4.112 4.170 0.000 0.000 0.248 196 I C 1.583 177.601 176.117 -0.164 0.000 1.115 196 I CA 0.942 62.184 61.300 -0.098 0.000 1.392 196 I CB -0.533 37.437 38.000 -0.051 0.000 1.065 196 I HN 0.462 nan 8.210 nan 0.000 0.418 197 M N 0.000 119.443 119.600 -0.262 0.000 2.572 197 M HA 0.000 4.480 4.480 0.000 0.000 0.227 197 M CA 0.000 55.029 55.300 -0.452 0.000 0.988 197 M CB 0.000 32.340 32.600 -0.434 0.000 1.302 197 M HN 0.000 nan 8.290 nan 0.000 0.411