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 1z8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MVLEAVKVAI DATA SEQUENCE EVALEELL 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 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.669 122.107 120.400 0.065 0.000 2.397 2 K HA 0.859 5.178 4.320 -0.002 0.000 0.253 2 K C -1.158 175.505 176.600 0.106 0.000 0.932 2 K CA -0.850 55.529 56.287 0.154 0.000 0.795 2 K CB 3.233 35.815 32.500 0.137 0.000 1.159 2 K HN 0.444 nan 8.250 nan 0.000 0.424 3 V N 3.925 123.942 119.914 0.171 0.000 2.487 3 V HA 0.366 4.485 4.120 -0.002 0.000 0.298 3 V C -0.541 175.633 176.094 0.134 0.000 1.028 3 V CA -0.946 61.405 62.300 0.085 0.000 0.860 3 V CB 1.783 33.624 31.823 0.030 0.000 0.991 3 V HN 0.640 nan 8.190 nan 0.000 0.427 4 L N 5.908 127.137 121.223 0.009 0.000 2.296 4 L HA 0.716 5.055 4.340 -0.002 0.000 0.286 4 L C -1.159 175.641 176.870 -0.116 0.000 1.023 4 L CA -0.367 54.462 54.840 -0.018 0.000 0.812 4 L CB 1.775 43.780 42.059 -0.090 0.000 1.223 4 L HN 0.462 nan 8.230 nan 0.000 0.421 5 V N 3.475 123.340 119.914 -0.082 0.000 2.487 5 V HA 0.502 4.621 4.120 -0.002 0.000 0.298 5 V C 0.186 176.204 176.094 -0.127 0.000 1.028 5 V CA -0.465 61.745 62.300 -0.150 0.000 0.860 5 V CB 2.195 33.954 31.823 -0.106 0.000 0.991 5 V HN 0.894 nan 8.190 nan 0.000 0.427 6 T N 1.483 115.932 114.554 -0.175 0.000 2.932 6 T HA 0.922 5.271 4.350 -0.002 0.000 0.289 6 T C -0.024 174.541 174.700 -0.225 0.000 1.039 6 T CA -0.313 61.695 62.100 -0.154 0.000 1.024 6 T CB 2.162 70.975 68.868 -0.091 0.000 1.090 6 T HN 0.988 nan 8.240 nan 0.000 0.496 7 G N 0.074 108.732 108.800 -0.236 0.000 2.798 7 G HA2 0.721 4.680 3.960 -0.002 0.000 0.286 7 G HA3 0.721 4.680 3.960 -0.002 0.000 0.286 7 G C -1.852 172.873 174.900 -0.291 0.000 1.389 7 G CA -1.067 43.927 45.100 -0.177 0.000 0.894 7 G HN 0.637 nan 8.290 nan 0.000 0.488 8 F N -0.024 119.979 119.950 0.088 0.000 2.579 8 F HA 0.422 4.948 4.527 -0.001 0.000 0.324 8 F C 0.800 176.677 175.800 0.128 0.000 1.058 8 F CA -0.800 57.255 58.000 0.093 0.000 0.944 8 F CB 2.189 41.242 39.000 0.089 0.000 1.245 8 F HN 0.679 nan 8.300 nan 0.000 0.477 9 E N 1.504 121.915 120.200 0.351 0.000 2.376 9 E HA 0.376 4.725 4.350 -0.002 0.000 0.254 9 E C -2.736 174.055 176.600 0.318 0.000 1.213 9 E CA -1.932 54.618 56.400 0.250 0.000 0.945 9 E CB -0.105 29.703 29.700 0.181 0.000 1.057 9 E HN 0.141 nan 8.360 nan 0.000 0.479 10 P HA 0.090 nan 4.420 nan 0.000 0.269 10 P C -1.083 176.387 177.300 0.284 0.000 1.215 10 P CA 0.187 63.409 63.100 0.203 0.000 0.780 10 P CB 0.154 31.911 31.700 0.096 0.000 0.898 11 F N -2.666 117.333 119.950 0.081 0.000 2.741 11 F HA 0.655 5.182 4.527 -0.001 0.000 0.313 11 F C 0.717 176.560 175.800 0.072 0.000 1.153 11 F CA -0.659 57.383 58.000 0.070 0.000 0.931 11 F CB 0.447 39.487 39.000 0.067 0.000 1.335 11 F HN 0.531 nan 8.300 nan 0.000 0.460 12 G N 0.336 109.224 108.800 0.147 0.000 2.258 12 G HA2 0.216 4.175 3.960 -0.002 0.000 0.274 12 G HA3 0.216 4.175 3.960 -0.002 0.000 0.274 12 G C 1.258 176.117 174.900 -0.068 0.000 1.021 12 G CA 1.216 46.328 45.100 0.019 0.000 0.798 12 G HN 2.732 nan 8.290 nan 0.000 0.507 13 G N -1.706 107.070 108.800 -0.040 0.000 2.225 13 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 13 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 13 G C 0.289 175.149 174.900 -0.066 0.000 0.988 13 G CA 0.725 45.802 45.100 -0.038 0.000 0.625 13 G HN 0.977 nan 8.290 nan 0.000 0.527 14 E N 0.418 120.539 120.200 -0.132 0.000 2.413 14 E HA 0.286 4.635 4.350 -0.002 0.000 0.263 14 E C 1.106 177.670 176.600 -0.060 0.000 1.015 14 E CA 0.018 56.349 56.400 -0.115 0.000 0.916 14 E CB 0.814 30.395 29.700 -0.198 0.000 0.947 14 E HN 0.180 nan 8.360 nan 0.000 0.440 15 K N 1.138 121.516 120.400 -0.036 0.000 2.228 15 K HA 0.104 4.423 4.320 -0.002 0.000 0.202 15 K C 0.960 177.562 176.600 0.004 0.000 1.051 15 K CA 0.607 56.886 56.287 -0.014 0.000 0.960 15 K CB -0.038 32.451 32.500 -0.018 0.000 0.743 15 K HN 0.572 nan 8.250 nan 0.000 0.458 16 I N -3.567 117.009 120.570 0.011 0.000 3.074 16 I HA 0.480 4.649 4.170 -0.002 0.000 0.310 16 I C -1.373 174.791 176.117 0.079 0.000 1.153 16 I CA -1.126 60.199 61.300 0.041 0.000 0.993 16 I CB 2.348 40.365 38.000 0.028 0.000 1.237 16 I HN -0.286 nan 8.210 nan 0.000 0.443 17 N N 3.904 122.678 118.700 0.124 0.000 2.504 17 N HA 0.406 5.145 4.740 -0.002 0.000 0.280 17 N C -2.199 173.423 175.510 0.187 0.000 1.052 17 N CA -2.125 51.044 53.050 0.198 0.000 0.887 17 N CB 2.488 41.148 38.487 0.288 0.000 1.323 17 N HN 0.470 nan 8.380 nan 0.000 0.509 18 P HA -0.132 nan 4.420 nan 0.000 0.221 18 P C 1.066 178.523 177.300 0.262 0.000 1.145 18 P CA 1.324 64.565 63.100 0.234 0.000 0.795 18 P CB 0.071 31.948 31.700 0.295 0.000 0.775 19 T N -2.715 111.978 114.554 0.233 0.000 2.995 19 T HA -0.121 4.228 4.350 -0.002 0.000 0.269 19 T C 1.893 176.678 174.700 0.141 0.000 1.091 19 T CA 0.943 63.153 62.100 0.183 0.000 1.128 19 T CB -0.679 68.305 68.868 0.193 0.000 0.891 19 T HN 0.233 nan 8.240 nan 0.000 0.492 20 E N 1.197 121.488 120.200 0.152 0.000 2.072 20 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 20 E C 2.491 179.141 176.600 0.084 0.000 0.985 20 E CA 0.696 57.159 56.400 0.104 0.000 0.801 20 E CB -0.147 29.619 29.700 0.109 0.000 0.750 20 E HN 0.542 nan 8.360 nan 0.000 0.452 21 R N 0.338 120.895 120.500 0.095 0.000 2.092 21 R HA -0.063 4.276 4.340 -0.002 0.000 0.231 21 R C 2.324 178.735 176.300 0.186 0.000 1.119 21 R CA 1.239 57.380 56.100 0.069 0.000 0.970 21 R CB -0.188 30.050 30.300 -0.104 0.000 0.864 21 R HN 0.266 nan 8.270 nan 0.000 0.440 22 I N 0.563 121.285 120.570 0.253 0.000 2.179 22 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 22 I C 2.497 178.663 176.117 0.081 0.000 1.088 22 I CA 1.396 62.808 61.300 0.187 0.000 1.357 22 I CB -0.443 37.617 38.000 0.100 0.000 1.051 22 I HN 0.313 nan 8.210 nan 0.000 0.409 23 A N 0.807 123.656 122.820 0.048 0.000 1.902 23 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 23 A C 2.311 179.906 177.584 0.019 0.000 1.181 23 A CA 1.738 53.781 52.037 0.010 0.000 0.623 23 A CB -0.470 18.524 19.000 -0.010 0.000 0.818 23 A HN 0.338 nan 8.150 nan 0.000 0.443 24 K N -0.615 119.805 120.400 0.034 0.000 2.097 24 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 24 K C 1.366 177.982 176.600 0.027 0.000 1.050 24 K CA 1.349 57.651 56.287 0.025 0.000 0.938 24 K CB -0.194 32.320 32.500 0.024 0.000 0.718 24 K HN 0.356 nan 8.250 nan 0.000 0.442 25 D N 0.788 121.221 120.400 0.056 0.000 2.183 25 D HA -0.069 4.570 4.640 -0.002 0.000 0.203 25 D C 1.672 177.986 176.300 0.023 0.000 0.969 25 D CA 0.915 54.951 54.000 0.060 0.000 0.842 25 D CB 0.109 40.990 40.800 0.135 0.000 0.957 25 D HN 0.132 nan 8.370 nan 0.000 0.484 26 L N 0.074 121.303 121.223 0.010 0.000 2.477 26 L HA 0.065 4.404 4.340 -0.002 0.000 0.220 26 L C 0.542 177.387 176.870 -0.043 0.000 1.106 26 L CA -0.175 54.653 54.840 -0.021 0.000 0.851 26 L CB 0.033 42.076 42.059 -0.027 0.000 0.994 26 L HN -0.157 nan 8.230 nan 0.000 0.462 27 D N 0.522 120.902 120.400 -0.033 0.000 2.450 27 D HA 0.249 4.888 4.640 -0.002 0.000 0.247 27 D C 1.222 177.463 176.300 -0.098 0.000 1.162 27 D CA 1.366 55.333 54.000 -0.055 0.000 0.879 27 D CB 0.885 41.672 40.800 -0.021 0.000 1.163 27 D HN 0.277 nan 8.370 nan 0.000 0.472 28 G N 3.060 111.749 108.800 -0.186 0.000 2.225 28 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 28 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 28 G C 0.744 175.541 174.900 -0.171 0.000 0.988 28 G CA 0.322 45.299 45.100 -0.204 0.000 0.625 28 G HN 0.816 nan 8.290 nan 0.000 0.527 29 I N -1.375 119.114 120.570 -0.135 0.000 2.823 29 I HA 0.736 4.905 4.170 -0.002 0.000 0.290 29 I C 0.077 176.123 176.117 -0.118 0.000 1.091 29 I CA -0.642 60.597 61.300 -0.102 0.000 1.365 29 I CB 0.832 38.790 38.000 -0.069 0.000 1.427 29 I HN -0.009 nan 8.210 nan 0.000 0.583 30 K N 5.338 125.685 120.400 -0.088 0.000 2.316 30 K HA 0.633 4.952 4.320 -0.002 0.000 0.251 30 K C -1.165 175.402 176.600 -0.055 0.000 0.934 30 K CA -0.613 55.627 56.287 -0.079 0.000 0.802 30 K CB 2.534 34.991 32.500 -0.072 0.000 1.171 30 K HN 0.566 nan 8.250 nan 0.000 0.426 31 I N 2.942 123.484 120.570 -0.047 0.000 2.464 31 I HA 0.234 4.403 4.170 -0.002 0.000 0.277 31 I C 0.704 176.803 176.117 -0.030 0.000 1.040 31 I CA -0.083 61.195 61.300 -0.036 0.000 1.153 31 I CB 0.966 38.946 38.000 -0.035 0.000 1.274 31 I HN 1.004 nan 8.210 nan 0.000 0.469 32 G N 5.583 114.367 108.800 -0.027 0.000 2.531 32 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.274 32 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.274 32 G C 0.364 175.249 174.900 -0.023 0.000 1.159 32 G CA 0.270 45.357 45.100 -0.022 0.000 0.969 32 G HN 0.547 nan 8.290 nan 0.000 0.554 33 D N 1.934 122.323 120.400 -0.019 0.000 2.349 33 D HA 0.422 5.061 4.640 -0.002 0.000 0.214 33 D C 1.333 177.623 176.300 -0.016 0.000 1.063 33 D CA 0.870 54.860 54.000 -0.018 0.000 0.847 33 D CB 0.194 40.986 40.800 -0.013 0.000 0.933 33 D HN 0.804 nan 8.370 nan 0.000 0.513 34 A N 1.031 123.841 122.820 -0.017 0.000 2.409 34 A HA 0.264 4.583 4.320 -0.002 0.000 0.262 34 A C 0.223 177.791 177.584 -0.027 0.000 1.113 34 A CA -0.189 51.842 52.037 -0.009 0.000 0.790 34 A CB 0.742 19.738 19.000 -0.007 0.000 1.046 34 A HN -0.073 nan 8.150 nan 0.000 0.496 35 Q N 1.928 121.721 119.800 -0.012 0.000 2.257 35 Q HA 0.528 4.867 4.340 -0.002 0.000 0.255 35 Q C -1.093 174.842 176.000 -0.108 0.000 0.920 35 Q CA -0.108 55.630 55.803 -0.109 0.000 0.927 35 Q CB 1.352 30.012 28.738 -0.131 0.000 1.229 35 Q HN 0.482 nan 8.270 nan 0.000 0.433 36 V N 5.407 125.184 119.914 -0.228 0.000 2.435 36 V HA 0.519 4.638 4.120 -0.002 0.000 0.290 36 V C -0.785 175.128 176.094 -0.301 0.000 1.030 36 V CA -0.528 61.696 62.300 -0.128 0.000 0.881 36 V CB 0.824 32.595 31.823 -0.087 0.000 0.983 36 V HN 0.657 nan 8.190 nan 0.000 0.445 37 F N 2.160 122.078 119.950 -0.053 0.000 2.467 37 F HA 0.741 5.266 4.527 -0.002 0.000 0.336 37 F C 0.727 176.492 175.800 -0.058 0.000 1.123 37 F CA -0.698 57.273 58.000 -0.048 0.000 0.964 37 F CB 1.989 40.961 39.000 -0.047 0.000 1.136 37 F HN 0.545 nan 8.300 nan 0.000 0.447 38 G N 3.646 112.499 108.800 0.089 0.000 2.417 38 G HA2 0.701 4.660 3.960 -0.002 0.000 0.320 38 G HA3 0.701 4.660 3.960 -0.002 0.000 0.320 38 G C -0.835 174.084 174.900 0.033 0.000 1.204 38 G CA -0.720 44.400 45.100 0.033 0.000 0.923 38 G HN 0.367 nan 8.290 nan 0.000 0.466 39 R N 1.541 122.043 120.500 0.003 0.000 2.686 39 R HA 0.466 4.805 4.340 -0.002 0.000 0.283 39 R C -1.062 175.210 176.300 -0.047 0.000 0.978 39 R CA -0.802 55.293 56.100 -0.009 0.000 0.897 39 R CB 2.258 32.553 30.300 -0.007 0.000 1.192 39 R HN 0.342 nan 8.270 nan 0.000 0.457 40 V N 4.475 124.369 119.914 -0.033 0.000 2.439 40 V HA 0.436 4.555 4.120 -0.002 0.000 0.282 40 V C 0.455 176.515 176.094 -0.057 0.000 1.039 40 V CA -0.658 61.615 62.300 -0.045 0.000 0.913 40 V CB 1.430 33.258 31.823 0.008 0.000 0.983 40 V HN 0.464 nan 8.190 nan 0.000 0.460 41 L N 7.108 128.251 121.223 -0.133 0.000 2.344 41 L HA 0.580 4.919 4.340 -0.002 0.000 0.272 41 L C -2.224 174.708 176.870 0.102 0.000 1.035 41 L CA -1.855 52.932 54.840 -0.088 0.000 0.807 41 L CB 2.284 44.164 42.059 -0.298 0.000 1.237 41 L HN 0.420 nan 8.230 nan 0.000 0.442 42 P HA 0.088 nan 4.420 nan 0.000 0.281 42 P C -0.485 176.905 177.300 0.149 0.000 1.249 42 P CA -0.353 62.825 63.100 0.130 0.000 0.810 42 P CB 1.637 33.377 31.700 0.065 0.000 1.008 43 V N 3.082 123.022 119.914 0.044 0.000 2.056 43 V HA 0.119 4.238 4.120 -0.002 0.000 0.267 43 V C 0.269 176.165 176.094 -0.330 0.000 1.535 43 V CA 0.084 62.241 62.300 -0.239 0.000 1.475 43 V CB -0.235 31.435 31.823 -0.256 0.000 1.441 43 V HN 0.268 nan 8.190 nan 0.000 0.500 44 V N 2.238 121.966 119.914 -0.310 0.000 2.612 44 V HA 0.446 4.565 4.120 -0.002 0.000 0.301 44 V C -0.264 175.644 176.094 -0.312 0.000 1.059 44 V CA -0.897 61.233 62.300 -0.283 0.000 0.886 44 V CB 1.901 33.677 31.823 -0.078 0.000 1.007 44 V HN 0.430 nan 8.190 nan 0.000 0.426 45 F N 3.064 122.842 119.950 -0.287 0.000 2.545 45 F HA 0.466 4.992 4.527 -0.002 0.000 0.348 45 F C 1.682 177.415 175.800 -0.113 0.000 1.163 45 F CA 2.162 59.912 58.000 -0.418 0.000 1.331 45 F CB 0.559 39.253 39.000 -0.510 0.000 1.138 45 F HN 0.839 nan 8.300 nan 0.000 0.602 46 G N 1.466 110.420 108.800 0.257 0.000 5.155 46 G HA2 -0.449 3.510 3.960 -0.002 0.000 0.239 46 G HA3 -0.449 3.510 3.960 -0.002 0.000 0.239 46 G C 1.327 176.331 174.900 0.173 0.000 1.409 46 G CA 0.530 45.760 45.100 0.217 0.000 0.927 46 G HN 0.675 nan 8.290 nan 0.000 0.710 47 K N 1.381 121.848 120.400 0.112 0.000 2.063 47 K HA 0.162 4.481 4.320 -0.002 0.000 0.208 47 K C 2.936 179.596 176.600 0.099 0.000 1.048 47 K CA 2.300 58.637 56.287 0.084 0.000 0.928 47 K CB -0.467 32.065 32.500 0.053 0.000 0.713 47 K HN 0.821 nan 8.250 nan 0.000 0.442 48 A N 1.506 124.403 122.820 0.128 0.000 1.933 48 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 48 A C 2.042 179.723 177.584 0.162 0.000 1.175 48 A CA 1.912 54.043 52.037 0.157 0.000 0.628 48 A CB -0.518 18.613 19.000 0.219 0.000 0.814 48 A HN 0.432 nan 8.150 nan 0.000 0.444 49 K N -0.145 120.401 120.400 0.244 0.000 2.057 49 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 49 K C 1.894 178.530 176.600 0.061 0.000 1.049 49 K CA 1.650 58.005 56.287 0.114 0.000 0.931 49 K CB -0.212 32.383 32.500 0.157 0.000 0.714 49 K HN 0.617 nan 8.250 nan 0.000 0.440 50 E N 0.133 120.381 120.200 0.080 0.000 2.038 50 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 50 E C 2.028 178.645 176.600 0.029 0.000 1.000 50 E CA 1.660 58.091 56.400 0.052 0.000 0.803 50 E CB -0.043 29.691 29.700 0.055 0.000 0.750 50 E HN 0.105 nan 8.360 nan 0.000 0.448 51 V N 1.925 121.857 119.914 0.029 0.000 2.287 51 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 51 V C 2.347 178.431 176.094 -0.016 0.000 1.053 51 V CA 1.429 63.734 62.300 0.009 0.000 1.027 51 V CB -0.492 31.338 31.823 0.012 0.000 0.646 51 V HN 0.343 nan 8.190 nan 0.000 0.447 52 L N -0.153 121.054 121.223 -0.026 0.000 1.989 52 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 52 L C 2.880 179.695 176.870 -0.091 0.000 1.071 52 L CA 1.960 56.759 54.840 -0.069 0.000 0.749 52 L CB -0.472 41.528 42.059 -0.100 0.000 0.890 52 L HN 0.382 nan 8.230 nan 0.000 0.431 53 E N 0.398 120.560 120.200 -0.064 0.000 2.058 53 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 53 E C 2.072 178.649 176.600 -0.038 0.000 0.997 53 E CA 1.371 57.738 56.400 -0.055 0.000 0.801 53 E CB -0.225 29.487 29.700 0.020 0.000 0.746 53 E HN 0.553 nan 8.360 nan 0.000 0.450 54 K N 0.161 120.552 120.400 -0.015 0.000 2.063 54 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 54 K C 2.308 178.890 176.600 -0.031 0.000 1.048 54 K CA 1.677 57.959 56.287 -0.008 0.000 0.928 54 K CB -0.283 32.217 32.500 -0.000 0.000 0.713 54 K HN 0.060 nan 8.250 nan 0.000 0.442 55 T N 2.067 116.592 114.554 -0.049 0.000 2.746 55 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 55 T C 1.902 176.543 174.700 -0.099 0.000 1.039 55 T CA 1.022 63.080 62.100 -0.071 0.000 1.142 55 T CB -0.187 68.644 68.868 -0.062 0.000 0.866 55 T HN 0.102 nan 8.240 nan 0.000 0.444 56 L N 0.643 121.794 121.223 -0.121 0.000 2.046 56 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 56 L C 2.819 179.711 176.870 0.037 0.000 1.077 56 L CA 1.496 56.255 54.840 -0.136 0.000 0.747 56 L CB -0.493 41.280 42.059 -0.478 0.000 0.896 56 L HN 0.357 nan 8.230 nan 0.000 0.432 57 E N 0.221 120.447 120.200 0.045 0.000 2.072 57 E HA -0.267 4.082 4.350 -0.002 0.000 0.191 57 E C 2.091 178.699 176.600 0.013 0.000 0.985 57 E CA 1.172 57.651 56.400 0.132 0.000 0.801 57 E CB 0.072 29.838 29.700 0.111 0.000 0.750 57 E HN 0.435 nan 8.360 nan 0.000 0.452 58 E N 0.439 120.616 120.200 -0.038 0.000 2.015 58 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 58 E C 2.141 178.646 176.600 -0.158 0.000 0.991 58 E CA 1.422 57.774 56.400 -0.080 0.000 0.802 58 E CB -0.087 29.569 29.700 -0.074 0.000 0.759 58 E HN 0.376 nan 8.360 nan 0.000 0.447 59 I N 0.305 120.734 120.570 -0.236 0.000 2.584 59 I HA -0.094 4.075 4.170 -0.002 0.000 0.255 59 I C 0.503 176.415 176.117 -0.342 0.000 1.145 59 I CA 0.407 61.457 61.300 -0.416 0.000 1.462 59 I CB -0.015 37.591 38.000 -0.658 0.000 1.102 59 I HN 0.035 nan 8.210 nan 0.000 0.433 60 K N 0.272 120.528 120.400 -0.240 0.000 3.419 60 K HA -0.153 4.166 4.320 -0.002 0.000 0.272 60 K C -2.347 174.112 176.600 -0.235 0.000 0.973 60 K CA -0.302 55.775 56.287 -0.350 0.000 0.749 60 K CB -1.650 30.492 32.500 -0.597 0.000 1.403 60 K HN 0.251 nan 8.250 nan 0.000 0.456 61 P HA 0.003 nan 4.420 nan 0.000 0.272 61 P C 0.329 177.628 177.300 -0.002 0.000 1.223 61 P CA -0.172 62.879 63.100 -0.083 0.000 0.784 61 P CB 0.571 32.221 31.700 -0.084 0.000 0.923 62 D N 0.940 121.334 120.400 -0.010 0.000 2.213 62 D HA 0.066 4.705 4.640 -0.002 0.000 0.205 62 D C 0.649 176.954 176.300 0.008 0.000 0.961 62 D CA 1.279 55.284 54.000 0.010 0.000 0.853 62 D CB 0.401 41.201 40.800 -0.000 0.000 0.967 62 D HN 0.325 nan 8.370 nan 0.000 0.496 63 I N 0.375 120.938 120.570 -0.012 0.000 2.582 63 I HA 0.410 4.579 4.170 -0.002 0.000 0.292 63 I C -0.943 175.126 176.117 -0.080 0.000 1.066 63 I CA -0.860 60.418 61.300 -0.038 0.000 1.053 63 I CB 2.477 40.453 38.000 -0.039 0.000 1.241 63 I HN -0.247 nan 8.210 nan 0.000 0.421 64 A N 7.522 130.265 122.820 -0.128 0.000 2.335 64 A HA 0.828 5.147 4.320 -0.002 0.000 0.304 64 A C -0.877 176.457 177.584 -0.418 0.000 1.118 64 A CA -0.348 51.523 52.037 -0.276 0.000 0.757 64 A CB 0.729 19.601 19.000 -0.213 0.000 1.188 64 A HN 0.658 nan 8.150 nan 0.000 0.460 65 I N 4.368 124.638 120.570 -0.500 0.000 2.420 65 I HA 0.270 4.439 4.170 -0.002 0.000 0.282 65 I C -0.671 175.076 176.117 -0.616 0.000 1.019 65 I CA -0.515 60.517 61.300 -0.446 0.000 1.130 65 I CB 1.157 39.002 38.000 -0.258 0.000 1.262 65 I HN 0.623 nan 8.210 nan 0.000 0.454 66 H N 5.783 124.642 119.070 -0.352 0.000 2.517 66 H HA 0.479 5.034 4.556 -0.002 0.000 0.317 66 H C -0.443 174.187 175.328 -1.163 0.000 1.080 66 H CA -0.464 55.230 56.048 -0.590 0.000 1.301 66 H CB 2.003 31.542 29.762 -0.372 0.000 1.425 66 H HN 0.192 nan 8.280 nan 0.000 0.471 67 V N 2.093 121.554 119.914 -0.756 0.000 2.715 67 V HA 0.737 4.856 4.120 -0.002 0.000 0.310 67 V C 0.671 176.607 176.094 -0.263 0.000 1.054 67 V CA -0.754 61.168 62.300 -0.631 0.000 0.928 67 V CB 2.055 33.725 31.823 -0.256 0.000 1.007 67 V HN 0.964 nan 8.190 nan 0.000 0.437 68 G N 1.794 110.625 108.800 0.052 0.000 2.695 68 G HA2 0.604 4.563 3.960 -0.002 0.000 0.290 68 G HA3 0.604 4.563 3.960 -0.002 0.000 0.290 68 G C -1.841 173.364 174.900 0.508 0.000 1.410 68 G CA -0.742 44.676 45.100 0.531 0.000 0.844 68 G HN 0.659 nan 8.290 nan 0.000 0.478 69 L N 0.911 122.446 121.223 0.520 0.000 2.292 69 L HA 0.671 5.010 4.340 -0.002 0.000 0.284 69 L C 0.156 177.242 176.870 0.360 0.000 1.065 69 L CA -0.768 54.310 54.840 0.397 0.000 0.806 69 L CB 1.420 43.707 42.059 0.380 0.000 1.175 69 L HN 0.640 nan 8.230 nan 0.000 0.431 70 A N 6.912 129.824 122.820 0.155 0.000 2.664 70 A HA 0.559 4.878 4.320 -0.002 0.000 0.338 70 A C -2.461 175.005 177.584 -0.196 0.000 1.280 70 A CA -1.452 50.547 52.037 -0.063 0.000 0.809 70 A CB 0.180 19.077 19.000 -0.171 0.000 1.114 70 A HN 0.509 nan 8.150 nan 0.000 0.479 71 P HA 0.222 nan 4.420 nan 0.000 0.261 71 P C 1.247 178.389 177.300 -0.262 0.000 1.183 71 P CA 2.199 64.888 63.100 -0.685 0.000 0.761 71 P CB 0.738 32.174 31.700 -0.440 0.000 0.785 72 G N 2.613 111.324 108.800 -0.148 0.000 2.258 72 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.233 72 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.233 72 G C 0.374 175.299 174.900 0.042 0.000 1.006 72 G CA -0.443 44.676 45.100 0.032 0.000 0.620 72 G HN 0.536 nan 8.290 nan 0.000 0.511 73 R N 1.098 121.610 120.500 0.020 0.000 2.543 73 R HA 0.471 4.810 4.340 -0.002 0.000 0.277 73 R C 1.856 178.229 176.300 0.122 0.000 1.074 73 R CA 0.643 56.800 56.100 0.094 0.000 1.076 73 R CB 0.822 31.192 30.300 0.117 0.000 0.993 73 R HN 0.426 nan 8.270 nan 0.000 0.459 74 S N 0.721 116.509 115.700 0.146 0.000 2.548 74 S HA 0.280 4.749 4.470 -0.002 0.000 0.215 74 S C 0.491 175.186 174.600 0.159 0.000 0.976 74 S CA 0.115 58.393 58.200 0.130 0.000 0.908 74 S CB 0.567 63.818 63.200 0.085 0.000 0.781 74 S HN 0.613 nan 8.310 nan 0.000 0.519 75 A N 0.719 123.681 122.820 0.237 0.000 2.588 75 A HA 0.664 4.983 4.320 -0.002 0.000 0.290 75 A C -0.771 176.924 177.584 0.185 0.000 1.136 75 A CA -0.897 51.277 52.037 0.228 0.000 0.681 75 A CB 0.421 19.601 19.000 0.298 0.000 1.282 75 A HN 0.185 nan 8.150 nan 0.000 0.421 76 I N 2.208 122.849 120.570 0.117 0.000 2.710 76 I HA 0.218 4.388 4.170 -0.002 0.000 0.286 76 I C 0.676 176.721 176.117 -0.121 0.000 1.181 76 I CA 0.823 62.144 61.300 0.035 0.000 1.430 76 I CB 0.261 38.280 38.000 0.031 0.000 1.367 76 I HN 0.679 nan 8.210 nan 0.000 0.577 77 S N 6.879 122.475 115.700 -0.174 0.000 2.532 77 S HA 0.715 5.184 4.470 -0.002 0.000 0.299 77 S C -0.675 173.849 174.600 -0.128 0.000 1.105 77 S CA -0.863 57.078 58.200 -0.431 0.000 1.018 77 S CB 1.714 64.578 63.200 -0.561 0.000 1.021 77 S HN 0.369 nan 8.310 nan 0.000 0.483 78 I N 2.793 123.283 120.570 -0.133 0.000 2.312 78 I HA 0.299 4.468 4.170 -0.002 0.000 0.290 78 I C 0.016 176.161 176.117 0.047 0.000 1.008 78 I CA -0.604 60.691 61.300 -0.008 0.000 1.226 78 I CB 1.103 39.088 38.000 -0.025 0.000 1.371 78 I HN 0.570 nan 8.210 nan 0.000 0.468 79 E N 6.151 126.436 120.200 0.142 0.000 2.324 79 E HA 0.056 4.405 4.350 -0.002 0.000 0.271 79 E C 0.740 177.436 176.600 0.159 0.000 1.028 79 E CA -0.004 56.498 56.400 0.170 0.000 0.890 79 E CB 1.327 31.165 29.700 0.230 0.000 1.004 79 E HN 0.517 nan 8.360 nan 0.000 0.431 80 R N 3.365 123.961 120.500 0.160 0.000 2.140 80 R HA 0.183 4.522 4.340 -0.002 0.000 0.213 80 R C 0.602 177.084 176.300 0.304 0.000 1.059 80 R CA 0.516 56.730 56.100 0.189 0.000 1.000 80 R CB 0.468 30.864 30.300 0.161 0.000 0.910 80 R HN 0.583 nan 8.270 nan 0.000 0.455 81 I N 0.196 120.923 120.570 0.262 0.000 2.722 81 I HA 0.455 4.624 4.170 -0.002 0.000 0.295 81 I C -1.767 174.464 176.117 0.189 0.000 1.161 81 I CA -1.008 60.444 61.300 0.253 0.000 1.032 81 I CB 2.240 40.374 38.000 0.223 0.000 1.244 81 I HN 0.082 nan 8.210 nan 0.000 0.421 82 A N 6.719 129.665 122.820 0.210 0.000 2.304 82 A HA 0.763 5.082 4.320 -0.002 0.000 0.323 82 A C -1.252 176.505 177.584 0.289 0.000 1.195 82 A CA -0.465 51.725 52.037 0.255 0.000 0.826 82 A CB 1.402 20.595 19.000 0.323 0.000 1.184 82 A HN 0.429 nan 8.150 nan 0.000 0.496 83 V N 2.443 122.465 119.914 0.180 0.000 2.483 83 V HA 0.240 4.359 4.120 -0.002 0.000 0.295 83 V C 0.436 176.410 176.094 -0.200 0.000 1.035 83 V CA -0.843 61.480 62.300 0.039 0.000 0.896 83 V CB 1.707 33.528 31.823 -0.004 0.000 0.986 83 V HN 0.901 nan 8.190 nan 0.000 0.447 84 N N 3.440 121.888 118.700 -0.420 0.000 3.103 84 N HA 0.419 5.158 4.740 -0.002 0.000 0.305 84 N C -0.389 174.880 175.510 -0.402 0.000 1.232 84 N CA 0.365 52.921 53.050 -0.823 0.000 1.190 84 N CB -0.122 37.964 38.487 -0.668 0.000 1.461 84 N HN 0.927 nan 8.380 nan 0.000 0.538 85 A N 1.379 124.033 122.820 -0.277 0.000 2.605 85 A HA 0.621 4.940 4.320 -0.002 0.000 0.294 85 A C -1.290 176.243 177.584 -0.085 0.000 1.062 85 A CA -0.677 51.267 52.037 -0.155 0.000 0.682 85 A CB 0.981 19.913 19.000 -0.113 0.000 1.278 85 A HN 0.264 nan 8.150 nan 0.000 0.410 86 I N 1.417 121.930 120.570 -0.096 0.000 2.439 86 I HA 0.448 4.617 4.170 -0.002 0.000 0.285 86 I C -1.291 174.762 176.117 -0.108 0.000 1.021 86 I CA -0.234 61.001 61.300 -0.108 0.000 1.091 86 I CB 2.148 39.976 38.000 -0.286 0.000 1.242 86 I HN 0.588 nan 8.210 nan 0.000 0.439 87 D N 5.660 126.038 120.400 -0.037 0.000 2.472 87 D HA 0.386 5.025 4.640 -0.002 0.000 0.248 87 D C -0.356 175.959 176.300 0.025 0.000 1.271 87 D CA -0.135 53.847 54.000 -0.029 0.000 0.888 87 D CB 1.368 42.151 40.800 -0.028 0.000 1.337 87 D HN 0.571 nan 8.370 nan 0.000 0.526 88 A N 2.379 125.235 122.820 0.060 0.000 2.450 88 A HA 0.268 4.587 4.320 -0.002 0.000 0.255 88 A C 1.443 179.032 177.584 0.008 0.000 1.096 88 A CA -0.274 51.846 52.037 0.139 0.000 0.778 88 A CB 0.672 19.882 19.000 0.350 0.000 1.031 88 A HN 0.528 nan 8.150 nan 0.000 0.494 89 R N 1.696 122.143 120.500 -0.087 0.000 2.161 89 R HA 0.104 4.443 4.340 -0.002 0.000 0.213 89 R C 0.347 176.592 176.300 -0.092 0.000 1.055 89 R CA 1.196 57.240 56.100 -0.094 0.000 0.996 89 R CB -0.207 30.019 30.300 -0.123 0.000 0.901 89 R HN 0.857 nan 8.270 nan 0.000 0.456 90 I N -2.308 118.174 120.570 -0.146 0.000 2.969 90 I HA 0.584 4.753 4.170 -0.002 0.000 0.307 90 I C -2.799 173.358 176.117 0.067 0.000 1.149 90 I CA -3.120 58.139 61.300 -0.068 0.000 1.008 90 I CB 2.550 40.484 38.000 -0.110 0.000 1.232 90 I HN -0.207 nan 8.210 nan 0.000 0.435 91 P HA 0.143 nan 4.420 nan 0.000 0.274 91 P C -1.180 176.287 177.300 0.278 0.000 1.246 91 P CA 0.009 63.228 63.100 0.197 0.000 0.795 91 P CB 0.689 32.460 31.700 0.118 0.000 1.006 92 D N -0.502 120.045 120.400 0.245 0.000 2.447 92 D HA 0.011 4.650 4.640 -0.002 0.000 0.265 92 D C 0.631 176.980 176.300 0.082 0.000 1.250 92 D CA -0.487 53.567 54.000 0.090 0.000 1.046 92 D CB -0.779 39.923 40.800 -0.164 0.000 1.095 92 D HN 0.318 nan 8.370 nan 0.000 0.555 93 N N -0.807 117.912 118.700 0.031 0.000 2.635 93 N HA -0.088 4.651 4.740 -0.002 0.000 0.191 93 N C 0.215 175.754 175.510 0.049 0.000 1.155 93 N CA 0.278 53.364 53.050 0.060 0.000 0.927 93 N CB 0.189 38.710 38.487 0.057 0.000 0.976 93 N HN 0.353 nan 8.380 nan 0.000 0.448 94 E N -0.634 119.593 120.200 0.044 0.000 2.538 94 E HA 0.111 4.460 4.350 -0.002 0.000 0.207 94 E C 1.001 177.633 176.600 0.054 0.000 1.002 94 E CA -0.098 56.329 56.400 0.045 0.000 0.952 94 E CB 0.841 30.566 29.700 0.041 0.000 1.031 94 E HN 0.317 nan 8.360 nan 0.000 0.476 95 G N 2.416 111.257 108.800 0.068 0.000 2.143 95 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 95 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 95 G C 0.011 174.954 174.900 0.072 0.000 0.991 95 G CA 0.075 45.215 45.100 0.067 0.000 0.689 95 G HN -0.016 nan 8.290 nan 0.000 0.522 96 K N 0.321 120.779 120.400 0.097 0.000 2.213 96 K HA 0.476 4.795 4.320 -0.002 0.000 0.270 96 K C -0.075 176.605 176.600 0.134 0.000 1.002 96 K CA -0.701 55.644 56.287 0.096 0.000 0.868 96 K CB 1.952 34.514 32.500 0.103 0.000 1.093 96 K HN 0.294 nan 8.250 nan 0.000 0.454 97 K N 4.719 125.161 120.400 0.071 0.000 2.423 97 K HA 0.314 4.633 4.320 -0.002 0.000 0.234 97 K C -0.426 176.158 176.600 -0.028 0.000 1.051 97 K CA -0.333 55.993 56.287 0.066 0.000 1.021 97 K CB 0.238 32.767 32.500 0.048 0.000 1.474 97 K HN 0.555 nan 8.250 nan 0.000 0.474 98 I N 3.175 123.665 120.570 -0.133 0.000 2.496 98 I HA 0.073 4.242 4.170 -0.002 0.000 0.285 98 I C 0.115 176.124 176.117 -0.180 0.000 1.080 98 I CA 0.220 61.371 61.300 -0.249 0.000 1.404 98 I CB 0.883 38.546 38.000 -0.562 0.000 1.403 98 I HN 0.485 nan 8.210 nan 0.000 0.539 99 E N 5.007 125.127 120.200 -0.134 0.000 2.293 99 E HA 0.208 4.557 4.350 -0.002 0.000 0.270 99 E C -1.302 175.242 176.600 -0.094 0.000 0.879 99 E CA -0.894 55.450 56.400 -0.094 0.000 0.756 99 E CB 1.576 31.240 29.700 -0.060 0.000 1.208 99 E HN 0.474 nan 8.360 nan 0.000 0.428 100 D N 2.630 122.980 120.400 -0.083 0.000 3.091 100 D HA -0.217 4.422 4.640 -0.002 0.000 0.215 100 D C -0.554 175.693 176.300 -0.088 0.000 1.214 100 D CA 1.430 55.385 54.000 -0.076 0.000 0.870 100 D CB -0.368 40.397 40.800 -0.058 0.000 0.874 100 D HN 0.504 nan 8.370 nan 0.000 0.393 101 E N 0.633 120.768 120.200 -0.108 0.000 2.335 101 E HA 0.353 4.702 4.350 -0.002 0.000 0.280 101 E C -2.771 173.757 176.600 -0.119 0.000 0.918 101 E CA -1.700 54.633 56.400 -0.111 0.000 0.765 101 E CB 2.545 32.165 29.700 -0.134 0.000 1.218 101 E HN -0.112 nan 8.360 nan 0.000 0.425 102 P HA 0.172 nan 4.420 nan 0.000 0.276 102 P C 0.395 177.620 177.300 -0.126 0.000 1.244 102 P CA -0.086 62.930 63.100 -0.140 0.000 0.801 102 P CB 1.288 32.913 31.700 -0.125 0.000 1.006 103 I N 0.324 120.780 120.570 -0.190 0.000 2.339 103 I HA -0.034 4.135 4.170 -0.002 0.000 0.245 103 I C 0.674 176.743 176.117 -0.080 0.000 1.096 103 I CA 1.181 62.421 61.300 -0.100 0.000 1.408 103 I CB 0.111 37.985 38.000 -0.209 0.000 1.092 103 I HN 0.032 nan 8.210 nan 0.000 0.423 104 V N 2.352 122.182 119.914 -0.139 0.000 2.398 104 V HA 0.296 4.415 4.120 -0.002 0.000 0.282 104 V C -2.463 173.579 176.094 -0.086 0.000 1.014 104 V CA -1.530 60.714 62.300 -0.093 0.000 0.838 104 V CB 1.039 32.760 31.823 -0.170 0.000 1.018 104 V HN -0.014 nan 8.190 nan 0.000 0.432 105 P HA 0.180 nan 4.420 nan 0.000 0.262 105 P C 1.147 178.431 177.300 -0.028 0.000 1.182 105 P CA 1.675 64.748 63.100 -0.045 0.000 0.761 105 P CB 0.649 32.332 31.700 -0.029 0.000 0.795 106 G N 1.677 110.460 108.800 -0.029 0.000 2.234 106 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.260 106 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.260 106 G C 0.528 175.430 174.900 0.004 0.000 0.987 106 G CA 0.133 45.227 45.100 -0.010 0.000 0.625 106 G HN 0.861 nan 8.290 nan 0.000 0.532 107 A N 0.705 123.526 122.820 0.003 0.000 2.296 107 A HA 0.735 5.054 4.320 -0.002 0.000 0.264 107 A C -1.486 176.103 177.584 0.009 0.000 1.097 107 A CA -0.650 51.417 52.037 0.050 0.000 0.811 107 A CB 0.058 19.070 19.000 0.020 0.000 1.072 107 A HN 0.210 nan 8.150 nan 0.000 0.495 108 P HA 0.075 nan 4.420 nan 0.000 0.265 108 P C 0.754 177.974 177.300 -0.133 0.000 1.187 108 P CA 0.337 63.324 63.100 -0.188 0.000 0.766 108 P CB 0.320 31.722 31.700 -0.498 0.000 0.820 109 T N 0.418 114.888 114.554 -0.140 0.000 2.849 109 T HA 0.048 4.397 4.350 -0.002 0.000 0.270 109 T C 0.731 175.374 174.700 -0.094 0.000 1.066 109 T CA 1.716 63.744 62.100 -0.120 0.000 1.130 109 T CB -0.133 68.669 68.868 -0.110 0.000 0.864 109 T HN 0.664 nan 8.240 nan 0.000 0.481 110 A N -0.611 122.120 122.820 -0.148 0.000 2.610 110 A HA 0.712 5.031 4.320 -0.002 0.000 0.291 110 A C -2.156 175.238 177.584 -0.317 0.000 1.086 110 A CA -0.863 51.117 52.037 -0.095 0.000 0.677 110 A CB 1.027 19.941 19.000 -0.144 0.000 1.278 110 A HN 0.249 nan 8.150 nan 0.000 0.414 111 Y N -0.621 119.649 120.300 -0.051 0.000 2.442 111 Y HA 0.580 5.129 4.550 -0.002 0.000 0.344 111 Y C -0.446 175.413 175.900 -0.068 0.000 0.976 111 Y CA -0.390 57.641 58.100 -0.115 0.000 1.040 111 Y CB 2.157 40.541 38.460 -0.126 0.000 1.228 111 Y HN 0.650 nan 8.280 nan 0.000 0.451 112 F N 1.261 121.335 119.950 0.207 0.000 2.389 112 F HA 0.236 4.762 4.527 -0.002 0.000 0.337 112 F C 0.953 176.823 175.800 0.116 0.000 1.112 112 F CA -0.519 57.561 58.000 0.133 0.000 1.192 112 F CB 1.171 40.228 39.000 0.095 0.000 1.185 112 F HN 0.378 nan 8.300 nan 0.000 0.552 113 S N 0.790 116.684 115.700 0.322 0.000 2.568 113 S HA 0.022 4.491 4.470 -0.002 0.000 0.282 113 S C 0.873 175.557 174.600 0.141 0.000 1.338 113 S CA -0.219 58.094 58.200 0.189 0.000 1.045 113 S CB 0.569 63.863 63.200 0.157 0.000 0.873 113 S HN 0.787 nan 8.310 nan 0.000 0.516 114 T N 3.141 117.747 114.554 0.087 0.000 3.145 114 T HA 0.338 4.687 4.350 -0.002 0.000 0.255 114 T C 0.511 175.227 174.700 0.026 0.000 1.039 114 T CA -0.344 61.789 62.100 0.055 0.000 0.928 114 T CB -0.448 68.442 68.868 0.035 0.000 1.029 114 T HN 0.463 nan 8.240 nan 0.000 0.554 115 L N 2.530 123.768 121.223 0.025 0.000 2.418 115 L HA 0.372 4.711 4.340 -0.002 0.000 0.265 115 L C -1.846 175.022 176.870 -0.003 0.000 1.143 115 L CA -2.461 52.381 54.840 0.002 0.000 0.809 115 L CB 0.513 42.570 42.059 -0.003 0.000 1.124 115 L HN -0.046 nan 8.230 nan 0.000 0.456 116 P HA 0.071 nan 4.420 nan 0.000 0.238 116 P C 0.980 178.263 177.300 -0.027 0.000 1.794 116 P CA -0.124 62.964 63.100 -0.021 0.000 1.088 116 P CB -0.185 31.502 31.700 -0.023 0.000 1.923 117 I N -0.442 120.115 120.570 -0.022 0.000 2.194 117 I HA -0.250 3.919 4.170 -0.002 0.000 0.246 117 I C 1.528 177.619 176.117 -0.042 0.000 1.093 117 I CA 1.477 62.761 61.300 -0.026 0.000 1.355 117 I CB -0.748 37.247 38.000 -0.008 0.000 1.046 117 I HN -0.066 nan 8.210 nan 0.000 0.413 118 K N 1.828 122.203 120.400 -0.042 0.000 2.057 118 K HA -0.070 4.249 4.320 -0.002 0.000 0.206 118 K C 2.072 178.635 176.600 -0.061 0.000 1.050 118 K CA 1.466 57.724 56.287 -0.048 0.000 0.935 118 K CB -0.375 32.103 32.500 -0.037 0.000 0.715 118 K HN 0.508 nan 8.250 nan 0.000 0.439 119 K N 0.465 120.835 120.400 -0.050 0.000 2.148 119 K HA 0.018 4.337 4.320 -0.002 0.000 0.204 119 K C 2.253 178.815 176.600 -0.063 0.000 1.050 119 K CA 0.802 57.060 56.287 -0.049 0.000 0.942 119 K CB -0.097 32.382 32.500 -0.035 0.000 0.724 119 K HN 0.063 nan 8.250 nan 0.000 0.446 120 I N 1.075 121.606 120.570 -0.065 0.000 2.202 120 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 120 I C 2.645 178.695 176.117 -0.113 0.000 1.091 120 I CA 1.093 62.350 61.300 -0.072 0.000 1.368 120 I CB -0.136 37.829 38.000 -0.060 0.000 1.058 120 I HN 0.217 nan 8.210 nan 0.000 0.410 121 M N 0.676 120.186 119.600 -0.150 0.000 2.108 121 M HA -0.248 4.231 4.480 -0.002 0.000 0.261 121 M C 2.375 178.394 176.300 -0.468 0.000 1.066 121 M CA 1.788 56.913 55.300 -0.292 0.000 1.107 121 M CB -0.161 32.288 32.600 -0.252 0.000 1.356 121 M HN 0.023 nan 8.290 nan 0.000 0.406 122 K N 0.582 120.823 120.400 -0.264 0.000 2.057 122 K HA -0.220 4.099 4.320 -0.002 0.000 0.206 122 K C 1.945 178.493 176.600 -0.087 0.000 1.050 122 K CA 1.657 57.843 56.287 -0.169 0.000 0.935 122 K CB -0.188 32.270 32.500 -0.070 0.000 0.715 122 K HN 0.193 nan 8.250 nan 0.000 0.439 123 K N 1.147 121.503 120.400 -0.073 0.000 2.097 123 K HA -0.008 4.311 4.320 -0.002 0.000 0.205 123 K C 2.176 178.769 176.600 -0.013 0.000 1.050 123 K CA 0.939 57.208 56.287 -0.031 0.000 0.938 123 K CB -0.260 32.221 32.500 -0.033 0.000 0.718 123 K HN 0.137 nan 8.250 nan 0.000 0.442 124 L N -0.396 120.803 121.223 -0.041 0.000 2.046 124 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 124 L C 2.250 179.196 176.870 0.126 0.000 1.077 124 L CA 1.681 56.530 54.840 0.016 0.000 0.747 124 L CB -0.533 41.523 42.059 -0.004 0.000 0.896 124 L HN 0.424 nan 8.230 nan 0.000 0.432 125 H N -0.491 118.590 119.070 0.017 0.000 2.387 125 H HA -0.154 4.401 4.556 -0.002 0.000 0.299 125 H C 2.089 177.426 175.328 0.015 0.000 1.090 125 H CA 1.039 57.100 56.048 0.021 0.000 1.332 125 H CB 0.199 29.976 29.762 0.025 0.000 1.386 125 H HN 0.419 nan 8.280 nan 0.000 0.516 126 E N 0.520 120.801 120.200 0.135 0.000 2.204 126 E HA -0.105 4.244 4.350 -0.002 0.000 0.195 126 E C 1.782 178.413 176.600 0.052 0.000 0.990 126 E CA 0.337 56.780 56.400 0.073 0.000 0.821 126 E CB 0.208 29.934 29.700 0.044 0.000 0.750 126 E HN 0.264 nan 8.360 nan 0.000 0.477 127 R N -0.311 120.220 120.500 0.052 0.000 2.310 127 R HA 0.052 4.391 4.340 -0.002 0.000 0.202 127 R C 0.941 177.264 176.300 0.039 0.000 0.933 127 R CA 0.680 56.801 56.100 0.035 0.000 1.054 127 R CB 0.401 30.715 30.300 0.023 0.000 0.985 127 R HN 0.289 nan 8.270 nan 0.000 0.489 128 G N 1.602 110.434 108.800 0.054 0.000 2.160 128 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 128 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 128 G C 0.082 175.012 174.900 0.050 0.000 1.022 128 G CA -0.073 45.052 45.100 0.042 0.000 0.741 128 G HN 0.299 nan 8.290 nan 0.000 0.508 129 I N 2.184 122.803 120.570 0.082 0.000 2.328 129 I HA 0.269 4.438 4.170 -0.002 0.000 0.287 129 I C -1.828 174.376 176.117 0.146 0.000 1.012 129 I CA -2.431 58.922 61.300 0.088 0.000 1.195 129 I CB 1.596 39.637 38.000 0.068 0.000 1.350 129 I HN -0.116 nan 8.210 nan 0.000 0.464 130 P HA 0.174 nan 4.420 nan 0.000 0.264 130 P C -0.734 176.697 177.300 0.218 0.000 1.193 130 P CA 0.129 63.308 63.100 0.131 0.000 0.763 130 P CB 1.033 32.787 31.700 0.090 0.000 0.810 131 A N 3.475 126.503 122.820 0.346 0.000 2.605 131 A HA 0.740 5.059 4.320 -0.002 0.000 0.294 131 A C -1.682 176.163 177.584 0.435 0.000 1.062 131 A CA -0.627 51.590 52.037 0.301 0.000 0.682 131 A CB 1.208 20.297 19.000 0.148 0.000 1.278 131 A HN 0.607 nan 8.150 nan 0.000 0.410 132 Y N -0.842 119.547 120.300 0.149 0.000 2.670 132 Y HA 0.832 5.381 4.550 -0.002 0.000 0.334 132 Y C -1.317 174.636 175.900 0.089 0.000 1.185 132 Y CA -1.602 56.573 58.100 0.125 0.000 1.053 132 Y CB 0.654 39.180 38.460 0.111 0.000 1.298 132 Y HN 0.422 nan 8.280 nan 0.000 0.459 133 I N 2.281 122.952 120.570 0.168 0.000 2.342 133 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 133 I C 0.205 176.414 176.117 0.153 0.000 1.010 133 I CA -0.016 61.327 61.300 0.071 0.000 1.308 133 I CB 1.266 39.319 38.000 0.089 0.000 1.400 133 I HN 0.663 nan 8.210 nan 0.000 0.488 134 S N 4.596 120.324 115.700 0.047 0.000 2.541 134 S HA 0.404 4.873 4.470 -0.002 0.000 0.283 134 S C 0.573 175.259 174.600 0.143 0.000 1.196 134 S CA -0.483 57.800 58.200 0.138 0.000 1.062 134 S CB 0.329 63.574 63.200 0.075 0.000 1.009 134 S HN 0.664 nan 8.310 nan 0.000 0.502 135 N N 1.898 120.689 118.700 0.152 0.000 2.230 135 N HA 0.184 4.923 4.740 -0.002 0.000 0.202 135 N C -0.894 174.689 175.510 0.121 0.000 1.119 135 N CA -0.187 52.947 53.050 0.139 0.000 0.851 135 N CB 0.774 39.339 38.487 0.129 0.000 0.990 135 N HN 0.382 nan 8.380 nan 0.000 0.497 136 S N -0.213 115.553 115.700 0.109 0.000 2.689 136 S HA 0.525 4.994 4.470 -0.002 0.000 0.274 136 S C -0.451 174.192 174.600 0.072 0.000 1.176 136 S CA -0.655 57.595 58.200 0.082 0.000 1.014 136 S CB 1.070 64.305 63.200 0.059 0.000 1.071 136 S HN 0.155 nan 8.310 nan 0.000 0.478 137 A N 3.185 126.048 122.820 0.071 0.000 2.337 137 A HA 0.675 4.994 4.320 -0.002 0.000 0.227 137 A C 1.331 178.931 177.584 0.028 0.000 1.259 137 A CA 0.514 52.596 52.037 0.075 0.000 0.870 137 A CB -1.187 17.812 19.000 -0.001 0.000 0.927 137 A HN 2.155 nan 8.150 nan 0.000 0.497 138 G N -1.098 107.711 108.800 0.016 0.000 2.725 138 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.220 138 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.220 138 G C -0.136 174.790 174.900 0.043 0.000 1.357 138 G CA -0.200 44.908 45.100 0.014 0.000 0.866 138 G HN 0.664 nan 8.290 nan 0.000 0.548 139 L N 0.097 121.362 121.223 0.071 0.000 3.347 139 L HA 0.381 4.720 4.340 -0.002 0.000 0.306 139 L C 0.385 177.375 176.870 0.200 0.000 1.301 139 L CA -0.413 54.483 54.840 0.093 0.000 0.985 139 L CB 0.178 42.264 42.059 0.043 0.000 1.400 139 L HN 0.582 nan 8.230 nan 0.000 0.601 140 Y N -0.299 120.021 120.300 0.032 0.000 3.052 140 Y HA 0.334 4.883 4.550 -0.001 0.000 0.361 140 Y C 1.302 177.197 175.900 -0.008 0.000 1.255 140 Y CA -0.218 57.912 58.100 0.051 0.000 1.111 140 Y CB 0.343 38.746 38.460 -0.094 0.000 1.361 140 Y HN -0.101 nan 8.280 nan 0.000 0.810 141 L N -0.171 120.583 121.223 -0.782 0.000 2.141 141 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 141 L C 2.239 178.945 176.870 -0.274 0.000 1.094 141 L CA 1.572 55.954 54.840 -0.764 0.000 0.763 141 L CB -0.535 40.712 42.059 -1.354 0.000 0.908 141 L HN 0.487 nan 8.230 nan 0.000 0.437 142 S N -0.166 115.354 115.700 -0.301 0.000 2.356 142 S HA -0.225 4.244 4.470 -0.002 0.000 0.223 142 S C 1.750 176.147 174.600 -0.340 0.000 1.032 142 S CA 1.851 59.864 58.200 -0.312 0.000 1.005 142 S CB -0.464 62.444 63.200 -0.486 0.000 0.867 142 S HN 0.490 nan 8.310 nan 0.000 0.449 143 N N 0.221 118.829 118.700 -0.154 0.000 2.166 143 N HA -0.153 4.586 4.740 -0.002 0.000 0.186 143 N C 1.599 177.194 175.510 0.141 0.000 1.019 143 N CA 1.147 54.187 53.050 -0.017 0.000 0.856 143 N CB -0.373 38.143 38.487 0.048 0.000 0.993 143 N HN 0.439 nan 8.380 nan 0.000 0.426 144 Y N 0.919 121.243 120.300 0.040 0.000 2.097 144 Y HA -0.238 4.312 4.550 -0.001 0.000 0.282 144 Y C 2.258 178.230 175.900 0.119 0.000 1.152 144 Y CA 2.260 60.425 58.100 0.108 0.000 1.136 144 Y CB -0.740 37.799 38.460 0.131 0.000 0.975 144 Y HN 0.091 nan 8.280 nan 0.000 0.498 145 V N -1.170 118.852 119.914 0.180 0.000 2.427 145 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 145 V C 2.379 178.436 176.094 -0.062 0.000 1.051 145 V CA 2.013 64.318 62.300 0.007 0.000 1.048 145 V CB -1.055 30.846 31.823 0.129 0.000 0.666 145 V HN 0.601 nan 8.190 nan 0.000 0.456 146 M N -0.632 119.034 119.600 0.110 0.000 2.080 146 M HA -0.191 4.288 4.480 -0.002 0.000 0.260 146 M C 2.305 178.670 176.300 0.109 0.000 1.068 146 M CA 2.540 57.948 55.300 0.179 0.000 1.109 146 M CB -0.395 32.324 32.600 0.198 0.000 1.342 146 M HN 0.506 nan 8.290 nan 0.000 0.405 147 Y N 0.973 121.289 120.300 0.026 0.000 2.145 147 Y HA -0.211 4.338 4.550 -0.002 0.000 0.286 147 Y C 1.896 177.792 175.900 -0.006 0.000 1.145 147 Y CA 1.958 60.090 58.100 0.054 0.000 1.148 147 Y CB -0.326 38.166 38.460 0.053 0.000 0.981 147 Y HN 0.200 nan 8.280 nan 0.000 0.507 148 L N -1.064 120.172 121.223 0.022 0.000 2.083 148 L HA -0.248 4.091 4.340 -0.002 0.000 0.209 148 L C 2.785 179.594 176.870 -0.101 0.000 1.083 148 L CA 1.604 56.410 54.840 -0.058 0.000 0.752 148 L CB -0.755 41.195 42.059 -0.181 0.000 0.899 148 L HN 0.218 nan 8.230 nan 0.000 0.433 149 S N 0.001 115.618 115.700 -0.139 0.000 2.355 149 S HA -0.105 4.364 4.470 -0.002 0.000 0.222 149 S C 1.966 176.483 174.600 -0.138 0.000 1.031 149 S CA 1.054 59.195 58.200 -0.098 0.000 0.993 149 S CB -0.128 63.077 63.200 0.009 0.000 0.859 149 S HN 0.297 nan 8.310 nan 0.000 0.453 150 L N 0.356 121.436 121.223 -0.239 0.000 2.141 150 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 150 L C 2.513 178.890 176.870 -0.822 0.000 1.094 150 L CA 1.534 56.101 54.840 -0.455 0.000 0.763 150 L CB -0.535 41.255 42.059 -0.449 0.000 0.908 150 L HN 0.442 nan 8.230 nan 0.000 0.437 151 H N -1.003 117.537 119.070 -0.882 0.000 2.357 151 H HA -0.219 4.336 4.556 -0.002 0.000 0.301 151 H C 2.285 177.378 175.328 -0.390 0.000 1.082 151 H CA 2.034 57.642 56.048 -0.733 0.000 1.342 151 H CB 0.004 29.535 29.762 -0.385 0.000 1.389 151 H HN 0.322 nan 8.280 nan 0.000 0.511 152 H N -0.933 117.899 119.070 -0.396 0.000 2.353 152 H HA -0.116 4.439 4.556 -0.002 0.000 0.300 152 H C 2.578 177.630 175.328 -0.461 0.000 1.090 152 H CA 1.913 57.720 56.048 -0.403 0.000 1.327 152 H CB -0.225 29.350 29.762 -0.312 0.000 1.383 152 H HN 0.324 nan 8.280 nan 0.000 0.508 153 S N -0.660 114.885 115.700 -0.258 0.000 2.368 153 S HA -0.151 4.318 4.470 -0.002 0.000 0.225 153 S C 2.308 176.740 174.600 -0.282 0.000 1.030 153 S CA 1.073 59.126 58.200 -0.246 0.000 0.999 153 S CB -0.596 62.499 63.200 -0.175 0.000 0.844 153 S HN 0.599 nan 8.310 nan 0.000 0.459 154 A N -0.115 122.490 122.820 -0.360 0.000 2.014 154 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 154 A C 2.267 179.691 177.584 -0.267 0.000 1.163 154 A CA 1.837 53.717 52.037 -0.261 0.000 0.652 154 A CB -0.941 17.928 19.000 -0.218 0.000 0.808 154 A HN 0.577 nan 8.150 nan 0.000 0.449 155 T N -0.813 113.488 114.554 -0.422 0.000 3.031 155 T HA 0.054 4.403 4.350 -0.002 0.000 0.254 155 T C 1.521 176.005 174.700 -0.361 0.000 1.060 155 T CA 0.921 62.782 62.100 -0.398 0.000 1.135 155 T CB 0.085 68.621 68.868 -0.553 0.000 0.896 155 T HN 0.278 nan 8.240 nan 0.000 0.472 156 K N 0.089 120.205 120.400 -0.473 0.000 2.373 156 K HA 0.375 4.694 4.320 -0.002 0.000 0.200 156 K C 1.509 177.982 176.600 -0.212 0.000 1.054 156 K CA 0.587 56.618 56.287 -0.427 0.000 1.065 156 K CB 0.866 32.862 32.500 -0.839 0.000 0.886 156 K HN 0.365 nan 8.250 nan 0.000 0.546 157 G N 1.825 110.517 108.800 -0.182 0.000 2.176 157 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 157 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 157 G C -0.129 174.818 174.900 0.078 0.000 0.979 157 G CA 0.819 45.902 45.100 -0.028 0.000 0.641 157 G HN 0.397 nan 8.290 nan 0.000 0.530 158 Y N -1.472 118.815 120.300 -0.022 0.000 2.552 158 Y HA 0.770 5.319 4.550 -0.002 0.000 0.337 158 Y C -2.934 173.020 175.900 0.091 0.000 1.094 158 Y CA -2.635 55.473 58.100 0.013 0.000 1.028 158 Y CB 0.967 39.432 38.460 0.009 0.000 1.321 158 Y HN 0.088 nan 8.280 nan 0.000 0.456 159 P HA 0.167 nan 4.420 nan 0.000 0.272 159 P C -0.478 176.860 177.300 0.063 0.000 1.230 159 P CA -0.209 62.977 63.100 0.144 0.000 0.788 159 P CB 1.886 33.624 31.700 0.063 0.000 0.949 160 K N 0.732 121.167 120.400 0.058 0.000 2.097 160 K HA 0.012 4.331 4.320 -0.002 0.000 0.205 160 K C 0.962 177.567 176.600 0.007 0.000 1.050 160 K CA 1.390 57.693 56.287 0.027 0.000 0.938 160 K CB -0.157 32.357 32.500 0.023 0.000 0.718 160 K HN 0.500 nan 8.250 nan 0.000 0.442 161 M N 0.088 119.688 119.600 0.001 0.000 2.395 161 M HA 0.233 4.712 4.480 -0.002 0.000 0.307 161 M C -1.012 175.277 176.300 -0.019 0.000 1.091 161 M CA -0.503 54.792 55.300 -0.008 0.000 0.919 161 M CB 2.555 35.148 32.600 -0.013 0.000 1.662 161 M HN -0.174 nan 8.290 nan 0.000 0.440 162 S N 1.401 117.096 115.700 -0.009 0.000 2.536 162 S HA 0.964 5.433 4.470 -0.002 0.000 0.271 162 S C -0.942 173.685 174.600 0.045 0.000 1.134 162 S CA -0.333 57.868 58.200 0.003 0.000 0.897 162 S CB 1.970 65.181 63.200 0.019 0.000 1.094 162 S HN 1.001 nan 8.310 nan 0.000 0.473 163 G N 1.902 110.739 108.800 0.062 0.000 2.550 163 G HA2 0.635 4.594 3.960 -0.002 0.000 0.293 163 G HA3 0.635 4.594 3.960 -0.002 0.000 0.293 163 G C -2.367 172.634 174.900 0.169 0.000 1.402 163 G CA -0.534 44.639 45.100 0.122 0.000 0.784 163 G HN 0.639 nan 8.290 nan 0.000 0.482 164 F N -0.168 119.814 119.950 0.054 0.000 2.565 164 F HA 0.818 5.344 4.527 -0.002 0.000 0.313 164 F C -0.657 175.128 175.800 -0.025 0.000 1.091 164 F CA -1.102 56.915 58.000 0.028 0.000 0.915 164 F CB 2.017 41.040 39.000 0.037 0.000 1.208 164 F HN 0.329 nan 8.300 nan 0.000 0.453 165 I N 4.679 125.149 120.570 -0.166 0.000 2.499 165 I HA 0.272 4.441 4.170 -0.002 0.000 0.288 165 I C -1.097 175.040 176.117 0.033 0.000 1.048 165 I CA -0.587 60.704 61.300 -0.015 0.000 1.062 165 I CB 1.966 39.904 38.000 -0.104 0.000 1.238 165 I HN 0.592 nan 8.210 nan 0.000 0.426 166 H N 4.168 123.382 119.070 0.241 0.000 2.463 166 H HA 0.612 5.167 4.556 -0.001 0.000 0.332 166 H C -0.474 174.922 175.328 0.113 0.000 1.127 166 H CA -0.425 55.772 56.048 0.249 0.000 1.238 166 H CB 1.923 31.814 29.762 0.215 0.000 1.478 166 H HN 0.383 nan 8.280 nan 0.000 0.499 167 V N 1.659 121.732 119.914 0.264 0.000 2.815 167 V HA 0.650 4.769 4.120 -0.002 0.000 0.314 167 V C -2.833 173.348 176.094 0.146 0.000 1.064 167 V CA -2.728 59.669 62.300 0.162 0.000 0.952 167 V CB 2.064 33.964 31.823 0.128 0.000 1.020 167 V HN 0.579 nan 8.190 nan 0.000 0.439 168 P HA 0.335 nan 4.420 nan 0.000 0.277 168 P C -1.093 176.288 177.300 0.135 0.000 1.276 168 P CA -0.206 62.952 63.100 0.096 0.000 0.788 168 P CB 0.165 31.942 31.700 0.129 0.000 1.114 169 Y N -0.185 120.179 120.300 0.107 0.000 2.457 169 Y HA 0.103 4.652 4.550 -0.001 0.000 0.341 169 Y C 1.174 177.131 175.900 0.095 0.000 1.240 169 Y CA 0.170 58.325 58.100 0.093 0.000 1.437 169 Y CB -0.411 38.086 38.460 0.061 0.000 1.328 169 Y HN 0.135 nan 8.280 nan 0.000 0.588 170 I N 0.429 121.170 120.570 0.285 0.000 2.664 170 I HA 0.376 4.545 4.170 -0.002 0.000 0.308 170 I C -2.125 174.070 176.117 0.131 0.000 0.984 170 I CA -2.506 58.913 61.300 0.198 0.000 1.213 170 I CB 1.321 39.450 38.000 0.214 0.000 1.379 170 I HN 0.318 nan 8.210 nan 0.000 0.501 171 P HA -0.275 nan 4.420 nan 0.000 0.217 171 P C 1.195 178.501 177.300 0.010 0.000 1.158 171 P CA 2.210 65.339 63.100 0.048 0.000 0.887 171 P CB -0.107 31.623 31.700 0.050 0.000 0.792 172 E N -0.097 120.112 120.200 0.016 0.000 2.267 172 E HA -0.242 4.107 4.350 -0.002 0.000 0.197 172 E C 1.767 178.340 176.600 -0.044 0.000 0.998 172 E CA 0.965 57.358 56.400 -0.011 0.000 0.830 172 E CB -0.918 28.779 29.700 -0.005 0.000 0.751 172 E HN 0.414 nan 8.360 nan 0.000 0.491 173 Q N -0.048 119.719 119.800 -0.055 0.000 2.378 173 Q HA -0.009 4.330 4.340 -0.002 0.000 0.205 173 Q C 1.932 177.761 176.000 -0.284 0.000 0.954 173 Q CA 0.429 56.145 55.803 -0.145 0.000 0.901 173 Q CB 0.211 28.884 28.738 -0.109 0.000 0.981 173 Q HN 0.396 nan 8.270 nan 0.000 0.483 174 I N 0.469 120.908 120.570 -0.218 0.000 2.716 174 I HA -0.168 4.001 4.170 -0.002 0.000 0.259 174 I C 2.056 178.091 176.117 -0.137 0.000 1.172 174 I CA 0.594 61.764 61.300 -0.217 0.000 1.478 174 I CB -0.813 37.115 38.000 -0.121 0.000 1.104 174 I HN 0.172 nan 8.210 nan 0.000 0.439 175 I N 2.454 122.966 120.570 -0.095 0.000 2.091 175 I HA -0.333 3.836 4.170 -0.002 0.000 0.240 175 I C 2.105 178.181 176.117 -0.067 0.000 1.046 175 I CA 2.275 63.536 61.300 -0.066 0.000 1.306 175 I CB -1.757 36.214 38.000 -0.049 0.000 1.018 175 I HN 0.351 nan 8.210 nan 0.000 0.404 176 D N 0.267 120.620 120.400 -0.079 0.000 2.363 176 D HA -0.120 4.519 4.640 -0.002 0.000 0.220 176 D C 1.671 177.926 176.300 -0.074 0.000 0.994 176 D CA 0.575 54.535 54.000 -0.067 0.000 0.890 176 D CB -0.201 40.561 40.800 -0.063 0.000 0.906 176 D HN 0.250 nan 8.370 nan 0.000 0.530 177 K N 0.634 120.973 120.400 -0.101 0.000 2.116 177 K HA 0.073 4.392 4.320 -0.002 0.000 0.203 177 K C 2.188 178.751 176.600 -0.061 0.000 1.052 177 K CA 0.361 56.591 56.287 -0.096 0.000 0.952 177 K CB -0.254 32.158 32.500 -0.147 0.000 0.729 177 K HN 0.318 nan 8.250 nan 0.000 0.446 178 I N 1.141 121.677 120.570 -0.056 0.000 2.236 178 I HA -0.254 3.915 4.170 -0.002 0.000 0.249 178 I C 2.381 178.482 176.117 -0.028 0.000 1.102 178 I CA 1.640 62.918 61.300 -0.036 0.000 1.365 178 I CB -0.765 37.216 38.000 -0.032 0.000 1.051 178 I HN 0.230 nan 8.210 nan 0.000 0.420 179 G N 0.810 109.592 108.800 -0.030 0.000 2.421 179 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 179 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 179 G C 1.434 176.321 174.900 -0.021 0.000 1.143 179 G CA 0.205 45.291 45.100 -0.023 0.000 0.784 179 G HN 0.189 nan 8.290 nan 0.000 0.541 180 K N 1.025 121.410 120.400 -0.025 0.000 2.591 180 K HA 0.133 4.452 4.320 -0.002 0.000 0.197 180 K C 1.222 177.813 176.600 -0.015 0.000 1.026 180 K CA 0.216 56.490 56.287 -0.020 0.000 1.127 180 K CB -0.656 31.829 32.500 -0.024 0.000 0.871 180 K HN 0.351 nan 8.250 nan 0.000 0.507 181 G N 1.986 110.777 108.800 -0.014 0.000 2.370 181 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.295 181 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.295 181 G C -0.483 174.413 174.900 -0.007 0.000 1.045 181 G CA 0.073 45.167 45.100 -0.009 0.000 1.199 181 G HN 0.259 nan 8.290 nan 0.000 0.513 182 Q N -1.737 118.058 119.800 -0.009 0.000 2.837 182 Q HA 0.314 4.653 4.340 -0.002 0.000 0.239 182 Q C -1.089 174.907 176.000 -0.007 0.000 1.001 182 Q CA -0.452 55.350 55.803 -0.002 0.000 0.960 182 Q CB 1.535 30.276 28.738 0.004 0.000 1.923 182 Q HN 0.787 nan 8.270 nan 0.000 0.471 183 V N 4.745 124.661 119.914 0.004 0.000 2.327 183 V HA 0.432 4.551 4.120 -0.002 0.000 0.272 183 V C -1.893 174.219 176.094 0.029 0.000 1.019 183 V CA -1.040 61.261 62.300 0.003 0.000 0.814 183 V CB 1.110 32.934 31.823 0.002 0.000 1.040 183 V HN 0.523 nan 8.190 nan 0.000 0.440 184 P HA 0.402 nan 4.420 nan 0.000 0.274 184 P C -2.733 174.643 177.300 0.126 0.000 1.246 184 P CA -1.444 61.727 63.100 0.119 0.000 0.795 184 P CB 0.299 32.142 31.700 0.238 0.000 1.006 185 P HA 0.161 nan 4.420 nan 0.000 0.272 185 P C -0.312 177.094 177.300 0.176 0.000 1.230 185 P CA 0.135 63.311 63.100 0.126 0.000 0.788 185 P CB 0.372 32.137 31.700 0.109 0.000 0.949 186 S N 0.653 116.437 115.700 0.139 0.000 2.638 186 S HA 0.828 5.297 4.470 -0.002 0.000 0.274 186 S C -1.122 173.552 174.600 0.123 0.000 1.157 186 S CA -0.836 57.459 58.200 0.158 0.000 0.826 186 S CB 1.538 64.817 63.200 0.131 0.000 1.139 186 S HN 0.463 nan 8.310 nan 0.000 0.474 187 M N 2.406 122.083 119.600 0.128 0.000 2.378 187 M HA 0.479 4.958 4.480 -0.002 0.000 0.289 187 M C -0.447 175.915 176.300 0.104 0.000 1.136 187 M CA -0.381 54.980 55.300 0.101 0.000 0.917 187 M CB 2.284 34.941 32.600 0.096 0.000 1.669 187 M HN 1.090 nan 8.290 nan 0.000 0.461 188 S N 2.842 118.591 115.700 0.083 0.000 2.563 188 S HA -0.030 4.439 4.470 -0.002 0.000 0.284 188 S C 0.651 175.311 174.600 0.100 0.000 1.331 188 S CA -0.052 58.205 58.200 0.095 0.000 1.047 188 S CB 0.381 63.622 63.200 0.069 0.000 0.859 188 S HN 0.826 nan 8.310 nan 0.000 0.514 189 Y N 2.570 122.899 120.300 0.048 0.000 2.165 189 Y HA -0.111 4.438 4.550 -0.002 0.000 0.286 189 Y C 2.010 177.932 175.900 0.037 0.000 1.155 189 Y CA 2.310 60.438 58.100 0.047 0.000 1.164 189 Y CB -0.627 37.858 38.460 0.041 0.000 0.978 189 Y HN 0.835 nan 8.280 nan 0.000 0.513 190 E N -0.050 120.114 120.200 -0.060 0.000 2.085 190 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 190 E C 2.354 178.863 176.600 -0.151 0.000 0.994 190 E CA 1.897 58.227 56.400 -0.117 0.000 0.801 190 E CB -0.475 29.229 29.700 0.008 0.000 0.743 190 E HN 0.653 nan 8.360 nan 0.000 0.453 191 M N -0.175 119.373 119.600 -0.087 0.000 2.156 191 M HA -0.117 4.362 4.480 -0.002 0.000 0.264 191 M C 1.808 178.052 176.300 -0.094 0.000 1.067 191 M CA 1.121 56.385 55.300 -0.061 0.000 1.131 191 M CB 0.145 32.740 32.600 -0.008 0.000 1.368 191 M HN 0.034 nan 8.290 nan 0.000 0.416 192 V N 0.935 120.773 119.914 -0.127 0.000 2.343 192 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 192 V C 2.354 178.326 176.094 -0.204 0.000 1.051 192 V CA 1.586 63.812 62.300 -0.123 0.000 1.036 192 V CB -0.807 30.970 31.823 -0.076 0.000 0.654 192 V HN 0.567 nan 8.190 nan 0.000 0.451 193 L N 0.505 121.495 121.223 -0.387 0.000 2.027 193 L HA -0.132 4.207 4.340 -0.002 0.000 0.206 193 L C 2.388 179.148 176.870 -0.183 0.000 1.074 193 L CA 2.331 56.960 54.840 -0.353 0.000 0.745 193 L CB -0.749 40.989 42.059 -0.536 0.000 0.898 193 L HN 0.377 nan 8.230 nan 0.000 0.433 194 E N -0.084 120.025 120.200 -0.153 0.000 2.110 194 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 194 E C 2.097 178.655 176.600 -0.069 0.000 0.988 194 E CA 1.440 57.786 56.400 -0.089 0.000 0.804 194 E CB -0.359 29.302 29.700 -0.065 0.000 0.745 194 E HN 0.555 nan 8.360 nan 0.000 0.458 195 A N -0.005 122.774 122.820 -0.069 0.000 1.908 195 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 195 A C 2.477 180.025 177.584 -0.060 0.000 1.181 195 A CA 1.742 53.749 52.037 -0.048 0.000 0.627 195 A CB -0.768 18.211 19.000 -0.034 0.000 0.818 195 A HN 0.208 nan 8.150 nan 0.000 0.445 196 V N 0.068 119.936 119.914 -0.077 0.000 2.358 196 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 196 V C 2.418 178.466 176.094 -0.076 0.000 1.047 196 V CA 2.262 64.511 62.300 -0.084 0.000 1.035 196 V CB -0.672 31.095 31.823 -0.094 0.000 0.658 196 V HN 0.540 nan 8.190 nan 0.000 0.452 197 K N -0.189 120.168 120.400 -0.070 0.000 2.057 197 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 197 K C 2.094 178.663 176.600 -0.051 0.000 1.049 197 K CA 1.411 57.663 56.287 -0.059 0.000 0.931 197 K CB -0.439 32.028 32.500 -0.054 0.000 0.714 197 K HN 0.323 nan 8.250 nan 0.000 0.440 198 V N 1.441 121.326 119.914 -0.048 0.000 2.343 198 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 198 V C 2.368 178.435 176.094 -0.045 0.000 1.051 198 V CA 2.040 64.316 62.300 -0.040 0.000 1.036 198 V CB -0.666 31.137 31.823 -0.034 0.000 0.654 198 V HN 0.372 nan 8.190 nan 0.000 0.451 199 A N -0.114 122.674 122.820 -0.053 0.000 1.902 199 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 199 A C 2.171 179.722 177.584 -0.056 0.000 1.181 199 A CA 1.971 53.974 52.037 -0.057 0.000 0.623 199 A CB -0.533 18.425 19.000 -0.069 0.000 0.818 199 A HN 0.519 nan 8.150 nan 0.000 0.443 200 I N -0.476 120.059 120.570 -0.059 0.000 2.179 200 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 200 I C 2.509 178.602 176.117 -0.041 0.000 1.088 200 I CA 1.741 63.009 61.300 -0.054 0.000 1.357 200 I CB -0.546 37.422 38.000 -0.054 0.000 1.051 200 I HN 0.434 nan 8.210 nan 0.000 0.409 201 E N 0.389 120.566 120.200 -0.038 0.000 2.058 201 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 201 E C 2.296 178.879 176.600 -0.029 0.000 0.997 201 E CA 1.459 57.841 56.400 -0.031 0.000 0.801 201 E CB -0.133 29.549 29.700 -0.029 0.000 0.746 201 E HN 0.294 nan 8.360 nan 0.000 0.450 202 V N 1.280 121.175 119.914 -0.032 0.000 2.427 202 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 202 V C 2.292 178.369 176.094 -0.028 0.000 1.051 202 V CA 1.730 64.012 62.300 -0.030 0.000 1.048 202 V CB -0.691 31.111 31.823 -0.035 0.000 0.666 202 V HN 0.325 nan 8.190 nan 0.000 0.456 203 A N -0.131 122.670 122.820 -0.032 0.000 1.902 203 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 203 A C 2.227 179.797 177.584 -0.023 0.000 1.181 203 A CA 1.748 53.768 52.037 -0.029 0.000 0.623 203 A CB -0.550 18.428 19.000 -0.037 0.000 0.818 203 A HN 0.487 nan 8.150 nan 0.000 0.443 204 L N -0.731 120.478 121.223 -0.023 0.000 2.042 204 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 204 L C 2.639 179.500 176.870 -0.015 0.000 1.076 204 L CA 1.794 56.623 54.840 -0.018 0.000 0.749 204 L CB -0.566 41.482 42.059 -0.018 0.000 0.893 204 L HN 0.493 nan 8.230 nan 0.000 0.432 205 E N -0.375 119.815 120.200 -0.017 0.000 2.072 205 E HA -0.253 4.096 4.350 -0.002 0.000 0.191 205 E C 1.977 178.569 176.600 -0.013 0.000 0.985 205 E CA 1.032 57.424 56.400 -0.014 0.000 0.801 205 E CB 0.041 29.732 29.700 -0.015 0.000 0.750 205 E HN 0.291 nan 8.360 nan 0.000 0.452 206 E N 0.474 120.666 120.200 -0.015 0.000 2.358 206 E HA -0.055 4.294 4.350 -0.002 0.000 0.195 206 E C -0.083 176.510 176.600 -0.010 0.000 1.010 206 E CA 0.076 56.468 56.400 -0.013 0.000 0.856 206 E CB 0.181 29.872 29.700 -0.016 0.000 0.795 206 E HN -0.026 nan 8.360 nan 0.000 0.504 207 L N 1.390 122.607 121.223 -0.010 0.000 2.325 207 L HA 0.265 4.604 4.340 -0.002 0.000 0.284 207 L C -0.360 176.506 176.870 -0.006 0.000 1.089 207 L CA -0.043 54.792 54.840 -0.007 0.000 0.836 207 L CB 0.004 42.059 42.059 -0.008 0.000 1.184 207 L HN 0.196 nan 8.230 nan 0.000 0.444 208 L N 0.000 121.220 121.223 -0.004 0.000 2.949 208 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 208 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 208 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502