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 1i8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF SDEIGGHLMS DATA SEQUENCE GHIMTTAEVA KILTSENNRQ IWFKVQDSQL MKYILYKGFI GIDGISLTVG DATA SEQUENCE EVTPTRFCVH LIPETLERTT LGKKKLGARV NIEIDPQTQA VVDTVERVLA DATA SEQUENCE ARENAM 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 0.000 175.749 176.300 -0.919 0.000 1.140 1 M CA 0.000 54.978 55.300 -0.536 0.000 0.988 1 M CB 0.000 32.394 32.600 -0.343 0.000 1.302 2 F N -0.787 119.079 119.950 -0.141 0.000 2.629 2 F HA 0.603 5.131 4.527 0.002 0.000 0.316 2 F C 1.265 176.953 175.800 -0.187 0.000 1.081 2 F CA -0.388 57.530 58.000 -0.136 0.000 0.954 2 F CB 1.726 40.662 39.000 -0.106 0.000 1.337 2 F HN 0.749 nan 8.300 nan 0.000 0.474 3 T N -3.134 111.432 114.554 0.021 0.000 3.015 3 T HA 0.393 4.745 4.350 0.002 0.000 0.250 3 T C 1.395 176.034 174.700 -0.102 0.000 1.057 3 T CA 0.533 62.584 62.100 -0.083 0.000 1.066 3 T CB 0.249 69.089 68.868 -0.047 0.000 0.959 3 T HN 1.492 nan 8.240 nan 0.000 0.488 4 G N 1.649 110.425 108.800 -0.039 0.000 2.175 4 G HA2 -0.148 3.813 3.960 0.002 0.000 0.244 4 G HA3 -0.148 3.813 3.960 0.002 0.000 0.244 4 G C -0.020 174.897 174.900 0.028 0.000 0.982 4 G CA -0.053 45.033 45.100 -0.024 0.000 0.641 4 G HN 0.554 nan 8.290 nan 0.000 0.527 5 I N 2.406 122.994 120.570 0.030 0.000 2.287 5 I HA 0.301 4.472 4.170 0.002 0.000 0.290 5 I C 1.106 177.248 176.117 0.042 0.000 1.069 5 I CA -0.990 60.334 61.300 0.040 0.000 1.237 5 I CB 0.639 38.662 38.000 0.038 0.000 1.418 5 I HN -0.102 nan 8.210 nan 0.000 0.481 6 V N 7.795 127.730 119.914 0.035 0.000 2.617 6 V HA -0.069 4.052 4.120 0.002 0.000 0.304 6 V C 1.412 177.541 176.094 0.059 0.000 1.040 6 V CA 0.321 62.641 62.300 0.033 0.000 1.149 6 V CB 0.383 32.218 31.823 0.020 0.000 0.914 6 V HN 0.726 nan 8.190 nan 0.000 0.487 7 Q N 2.930 122.778 119.800 0.081 0.000 2.408 7 Q HA 0.389 4.730 4.340 0.002 0.000 0.205 7 Q C 0.845 176.974 176.000 0.213 0.000 0.919 7 Q CA 0.589 56.486 55.803 0.156 0.000 0.932 7 Q CB 0.915 29.759 28.738 0.176 0.000 1.058 7 Q HN 0.993 nan 8.270 nan 0.000 0.517 8 G N 0.129 108.996 108.800 0.112 0.000 2.328 8 G HA2 0.294 4.255 3.960 0.002 0.000 0.295 8 G HA3 0.294 4.255 3.960 0.002 0.000 0.295 8 G C -1.351 173.585 174.900 0.061 0.000 1.413 8 G CA -0.557 44.609 45.100 0.110 0.000 0.817 8 G HN -0.036 nan 8.290 nan 0.000 0.546 9 T N -2.047 112.566 114.554 0.098 0.000 2.824 9 T HA 0.847 5.199 4.350 0.002 0.000 0.282 9 T C -0.088 174.797 174.700 0.308 0.000 0.993 9 T CA 0.136 62.332 62.100 0.159 0.000 0.967 9 T CB 1.741 70.676 68.868 0.113 0.000 0.960 9 T HN 1.954 nan 8.240 nan 0.000 0.441 10 A N 2.930 125.883 122.820 0.221 0.000 2.350 10 A HA 0.757 5.078 4.320 0.002 0.000 0.324 10 A C -0.076 177.436 177.584 -0.119 0.000 1.118 10 A CA -1.080 51.014 52.037 0.095 0.000 0.783 10 A CB 1.359 20.318 19.000 -0.068 0.000 1.236 10 A HN 1.006 nan 8.150 nan 0.000 0.457 11 K N 1.727 121.728 120.400 -0.664 0.000 2.143 11 K HA 0.470 4.791 4.320 0.002 0.000 0.272 11 K C -1.053 175.187 176.600 -0.601 0.000 1.001 11 K CA -0.602 54.977 56.287 -1.180 0.000 0.915 11 K CB 0.822 32.034 32.500 -2.146 0.000 1.047 11 K HN 0.561 nan 8.250 nan 0.000 0.458 12 L N 5.910 126.838 121.223 -0.492 0.000 2.325 12 L HA 0.099 4.440 4.340 0.002 0.000 0.284 12 L C 0.360 177.038 176.870 -0.320 0.000 1.089 12 L CA 0.336 54.973 54.840 -0.338 0.000 0.836 12 L CB 1.162 43.038 42.059 -0.305 0.000 1.184 12 L HN 0.676 nan 8.230 nan 0.000 0.444 13 V N 3.631 123.369 119.914 -0.293 0.000 2.992 13 V HA 0.276 4.398 4.120 0.002 0.000 0.250 13 V C 0.633 176.627 176.094 -0.167 0.000 1.090 13 V CA 1.132 63.277 62.300 -0.259 0.000 1.101 13 V CB 0.302 31.891 31.823 -0.390 0.000 0.743 13 V HN 0.975 nan 8.190 nan 0.000 0.468 14 S N -0.794 114.818 115.700 -0.146 0.000 2.565 14 S HA 0.582 5.054 4.470 0.002 0.000 0.274 14 S C -1.357 173.203 174.600 -0.066 0.000 1.144 14 S CA -0.754 57.397 58.200 -0.083 0.000 0.849 14 S CB 1.492 64.670 63.200 -0.036 0.000 1.103 14 S HN 0.103 nan 8.310 nan 0.000 0.455 15 I N 2.237 122.787 120.570 -0.034 0.000 2.466 15 I HA 0.437 4.608 4.170 0.002 0.000 0.289 15 I C -1.181 174.961 176.117 0.042 0.000 1.026 15 I CA -0.503 60.809 61.300 0.020 0.000 1.078 15 I CB 2.011 40.012 38.000 0.001 0.000 1.249 15 I HN 0.670 nan 8.210 nan 0.000 0.429 16 D N 5.948 126.395 120.400 0.079 0.000 2.460 16 D HA 0.192 4.833 4.640 0.002 0.000 0.232 16 D C -0.501 175.813 176.300 0.024 0.000 1.079 16 D CA -0.354 53.675 54.000 0.048 0.000 0.864 16 D CB 1.339 42.178 40.800 0.065 0.000 1.048 16 D HN 0.425 nan 8.370 nan 0.000 0.523 17 E N 2.739 122.930 120.200 -0.014 0.000 2.313 17 E HA 0.249 4.600 4.350 0.002 0.000 0.276 17 E C -0.502 176.007 176.600 -0.151 0.000 1.031 17 E CA -0.286 56.079 56.400 -0.059 0.000 0.857 17 E CB 0.662 30.339 29.700 -0.037 0.000 1.040 17 E HN 0.193 nan 8.360 nan 0.000 0.408 18 K N 3.952 124.193 120.400 -0.265 0.000 2.433 18 K HA 0.331 4.652 4.320 0.002 0.000 0.252 18 K C -2.067 174.351 176.600 -0.304 0.000 1.015 18 K CA -1.910 54.136 56.287 -0.401 0.000 0.860 18 K CB 0.686 32.676 32.500 -0.851 0.000 1.359 18 K HN 0.222 nan 8.250 nan 0.000 0.452 19 P HA -0.087 nan 4.420 nan 0.000 0.215 19 P C 0.400 177.637 177.300 -0.106 0.000 1.153 19 P CA 1.483 64.498 63.100 -0.141 0.000 0.853 19 P CB 0.335 31.975 31.700 -0.100 0.000 0.788 20 N N -1.516 117.108 118.700 -0.126 0.000 2.203 20 N HA 0.195 4.936 4.740 0.002 0.000 0.207 20 N C 0.139 175.753 175.510 0.173 0.000 1.130 20 N CA 0.075 53.146 53.050 0.036 0.000 0.861 20 N CB 0.590 39.159 38.487 0.136 0.000 1.005 20 N HN 0.280 nan 8.380 nan 0.000 0.507 21 F N -1.773 118.169 119.950 -0.013 0.000 2.978 21 F HA 0.489 5.017 4.527 0.002 0.000 0.324 21 F C -1.386 174.404 175.800 -0.017 0.000 1.157 21 F CA -1.415 56.570 58.000 -0.024 0.000 0.879 21 F CB 1.368 40.352 39.000 -0.027 0.000 1.364 21 F HN -0.386 nan 8.300 nan 0.000 0.465 22 R N 0.723 121.371 120.500 0.248 0.000 2.673 22 R HA 0.645 4.986 4.340 0.002 0.000 0.281 22 R C -1.808 174.637 176.300 0.243 0.000 0.991 22 R CA -0.516 55.670 56.100 0.143 0.000 0.896 22 R CB 2.513 32.862 30.300 0.082 0.000 1.201 22 R HN 0.927 nan 8.270 nan 0.000 0.457 23 T N 3.105 117.810 114.554 0.252 0.000 2.795 23 T HA 0.336 4.688 4.350 0.002 0.000 0.282 23 T C -1.029 173.894 174.700 0.371 0.000 0.980 23 T CA -0.425 61.837 62.100 0.271 0.000 1.012 23 T CB 0.667 69.676 68.868 0.236 0.000 0.936 23 T HN 0.387 nan 8.240 nan 0.000 0.457 24 H N 1.382 120.528 119.070 0.126 0.000 2.511 24 H HA 0.539 5.096 4.556 0.002 0.000 0.328 24 H C -0.642 174.781 175.328 0.158 0.000 1.044 24 H CA -0.756 55.356 56.048 0.107 0.000 1.212 24 H CB 0.970 30.779 29.762 0.078 0.000 1.428 24 H HN 0.282 nan 8.280 nan 0.000 0.483 25 V N 5.308 125.303 119.914 0.135 0.000 2.384 25 V HA 0.339 4.460 4.120 0.002 0.000 0.287 25 V C -0.035 176.033 176.094 -0.044 0.000 1.020 25 V CA -0.802 61.538 62.300 0.068 0.000 0.850 25 V CB 1.369 33.179 31.823 -0.021 0.000 0.987 25 V HN 0.604 nan 8.190 nan 0.000 0.436 26 V N 1.699 121.632 119.914 0.032 0.000 2.715 26 V HA 0.638 4.759 4.120 0.002 0.000 0.310 26 V C -0.189 175.818 176.094 -0.145 0.000 1.054 26 V CA -0.736 61.515 62.300 -0.082 0.000 0.928 26 V CB 1.972 33.788 31.823 -0.012 0.000 1.007 26 V HN 0.877 nan 8.190 nan 0.000 0.437 27 E N 3.422 123.486 120.200 -0.226 0.000 2.001 27 E HA 0.425 4.776 4.350 0.002 0.000 0.279 27 E C -0.767 175.817 176.600 -0.028 0.000 1.045 27 E CA -0.667 55.663 56.400 -0.116 0.000 0.833 27 E CB 0.933 30.548 29.700 -0.141 0.000 1.077 27 E HN 0.751 nan 8.360 nan 0.000 0.397 28 L N 2.780 124.018 121.223 0.026 0.000 2.379 28 L HA 0.616 4.957 4.340 0.002 0.000 0.269 28 L C -2.433 174.437 176.870 0.001 0.000 1.084 28 L CA -2.413 52.435 54.840 0.013 0.000 0.802 28 L CB -0.097 41.961 42.059 -0.002 0.000 1.175 28 L HN 0.225 nan 8.230 nan 0.000 0.448 29 P HA 0.032 nan 4.420 nan 0.000 0.262 29 P C -0.251 176.947 177.300 -0.169 0.000 1.182 29 P CA 0.140 63.187 63.100 -0.088 0.000 0.761 29 P CB 0.474 32.085 31.700 -0.149 0.000 0.795 30 D N 1.715 122.099 120.400 -0.026 0.000 2.149 30 D HA -0.222 4.420 4.640 0.002 0.000 0.194 30 D C 1.555 177.856 176.300 0.002 0.000 1.001 30 D CA 1.831 55.836 54.000 0.010 0.000 0.849 30 D CB -0.724 40.113 40.800 0.061 0.000 0.939 30 D HN 0.688 nan 8.370 nan 0.000 0.449 31 H N -1.309 117.787 119.070 0.043 0.000 2.545 31 H HA 0.111 4.669 4.556 0.002 0.000 0.282 31 H C 1.684 177.037 175.328 0.041 0.000 1.020 31 H CA 0.635 56.706 56.048 0.037 0.000 1.243 31 H CB -0.373 29.408 29.762 0.033 0.000 1.377 31 H HN 0.127 nan 8.280 nan 0.000 0.581 32 M N 0.533 119.918 119.600 -0.360 0.000 2.595 32 M HA 0.095 4.576 4.480 0.002 0.000 0.248 32 M C 1.095 177.369 176.300 -0.043 0.000 1.119 32 M CA 0.435 55.619 55.300 -0.193 0.000 1.079 32 M CB 0.212 32.656 32.600 -0.260 0.000 1.472 32 M HN 0.340 nan 8.290 nan 0.000 0.501 33 L N -0.875 120.333 121.223 -0.025 0.000 2.095 33 L HA -0.022 4.320 4.340 0.002 0.000 0.204 33 L C 1.070 177.952 176.870 0.020 0.000 1.080 33 L CA 0.308 55.152 54.840 0.007 0.000 0.759 33 L CB -0.778 41.287 42.059 0.010 0.000 0.914 33 L HN 0.153 nan 8.230 nan 0.000 0.439 34 D N 1.003 121.421 120.400 0.029 0.000 2.520 34 D HA 0.161 4.803 4.640 0.002 0.000 0.243 34 D C 1.181 177.498 176.300 0.030 0.000 1.160 34 D CA 1.348 55.366 54.000 0.031 0.000 0.877 34 D CB 0.808 41.630 40.800 0.038 0.000 1.150 34 D HN 0.406 nan 8.370 nan 0.000 0.494 35 G N 2.966 111.779 108.800 0.023 0.000 2.195 35 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 35 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 35 G C 0.324 175.235 174.900 0.019 0.000 0.984 35 G CA 0.192 45.304 45.100 0.020 0.000 0.633 35 G HN 0.624 nan 8.290 nan 0.000 0.525 36 L N 1.512 122.748 121.223 0.021 0.000 2.433 36 L HA 0.729 5.070 4.340 0.002 0.000 0.275 36 L C 0.235 177.109 176.870 0.007 0.000 1.128 36 L CA 0.126 54.979 54.840 0.021 0.000 0.875 36 L CB 0.779 42.856 42.059 0.029 0.000 1.171 36 L HN 0.307 nan 8.230 nan 0.000 0.463 37 E N 1.502 121.703 120.200 0.002 0.000 2.359 37 E HA 0.483 4.834 4.350 0.002 0.000 0.266 37 E C -0.653 175.930 176.600 -0.028 0.000 0.920 37 E CA -0.552 55.841 56.400 -0.012 0.000 0.788 37 E CB 1.451 31.146 29.700 -0.008 0.000 1.279 37 E HN 0.677 nan 8.360 nan 0.000 0.438 38 T N -0.599 113.929 114.554 -0.044 0.000 2.903 38 T HA 0.383 4.734 4.350 0.002 0.000 0.314 38 T C 1.114 175.784 174.700 -0.049 0.000 1.078 38 T CA 0.368 62.427 62.100 -0.067 0.000 1.114 38 T CB 0.722 69.547 68.868 -0.072 0.000 0.987 38 T HN 0.892 nan 8.240 nan 0.000 0.548 39 G N 0.867 109.632 108.800 -0.058 0.000 2.199 39 G HA2 -0.015 3.946 3.960 0.002 0.000 0.254 39 G HA3 -0.015 3.946 3.960 0.002 0.000 0.254 39 G C 0.394 175.296 174.900 0.003 0.000 0.982 39 G CA 0.067 45.149 45.100 -0.030 0.000 0.632 39 G HN 1.569 nan 8.290 nan 0.000 0.529 40 A N 0.007 122.835 122.820 0.013 0.000 2.366 40 A HA 0.696 5.017 4.320 0.002 0.000 0.249 40 A C 0.714 178.375 177.584 0.129 0.000 1.084 40 A CA 1.001 53.072 52.037 0.056 0.000 0.794 40 A CB 0.529 19.565 19.000 0.060 0.000 1.034 40 A HN 1.021 nan 8.150 nan 0.000 0.491 41 S N -0.156 115.638 115.700 0.157 0.000 2.429 41 S HA 0.524 4.995 4.470 0.002 0.000 0.302 41 S C -0.522 174.311 174.600 0.387 0.000 1.115 41 S CA -0.442 57.916 58.200 0.262 0.000 1.095 41 S CB 0.900 64.230 63.200 0.216 0.000 0.987 41 S HN 0.552 nan 8.310 nan 0.000 0.474 42 V N 2.532 122.696 119.914 0.415 0.000 2.604 42 V HA 0.746 4.868 4.120 0.002 0.000 0.305 42 V C 0.080 176.242 176.094 0.114 0.000 1.043 42 V CA -1.024 61.481 62.300 0.342 0.000 0.888 42 V CB 1.791 33.850 31.823 0.393 0.000 0.995 42 V HN 0.912 nan 8.190 nan 0.000 0.429 43 A N 3.235 125.941 122.820 -0.190 0.000 2.301 43 A HA 0.616 4.938 4.320 0.002 0.000 0.298 43 A C -0.238 177.253 177.584 -0.155 0.000 1.185 43 A CA -0.348 51.416 52.037 -0.456 0.000 0.830 43 A CB 0.027 18.402 19.000 -1.042 0.000 1.112 43 A HN 0.964 nan 8.150 nan 0.000 0.508 44 H N 2.858 121.725 119.070 -0.337 0.000 2.595 44 H HA 0.183 4.740 4.556 0.002 0.000 0.313 44 H C -0.342 174.873 175.328 -0.188 0.000 1.023 44 H CA -0.773 55.125 56.048 -0.251 0.000 1.218 44 H CB 0.821 30.423 29.762 -0.266 0.000 1.403 44 H HN 0.883 nan 8.280 nan 0.000 0.477 45 N N 2.583 121.246 118.700 -0.062 0.000 2.721 45 N HA -0.194 4.548 4.740 0.002 0.000 0.249 45 N C 1.227 176.680 175.510 -0.094 0.000 1.072 45 N CA 1.335 54.352 53.050 -0.056 0.000 0.710 45 N CB -1.151 37.326 38.487 -0.016 0.000 0.993 45 N HN 1.171 nan 8.380 nan 0.000 0.547 46 G N -1.814 106.891 108.800 -0.160 0.000 2.179 46 G HA2 -0.337 3.625 3.960 0.002 0.000 0.260 46 G HA3 -0.337 3.625 3.960 0.002 0.000 0.260 46 G C 0.368 175.126 174.900 -0.237 0.000 0.977 46 G CA 0.439 45.411 45.100 -0.212 0.000 0.641 46 G HN 0.859 nan 8.290 nan 0.000 0.533 47 C N 1.572 120.752 119.300 -0.199 0.000 2.273 47 C HA 0.668 5.130 4.460 0.002 0.000 0.328 47 C C 1.546 176.409 174.990 -0.211 0.000 1.275 47 C CA -0.515 58.395 59.018 -0.180 0.000 1.704 47 C CB -0.560 27.096 27.740 -0.140 0.000 2.326 47 C HN 0.857 nan 8.230 nan 0.000 0.517 48 C N 8.627 127.835 119.300 -0.154 0.000 2.657 48 C HA 0.463 4.925 4.460 0.002 0.000 0.404 48 C C 0.021 174.996 174.990 -0.026 0.000 1.369 48 C CA -0.081 58.905 59.018 -0.054 0.000 1.665 48 C CB -2.263 25.585 27.740 0.180 0.000 2.453 48 C HN 0.839 nan 8.230 nan 0.000 0.599 49 L N 5.559 126.758 121.223 -0.039 0.000 2.279 49 L HA 0.693 5.034 4.340 0.002 0.000 0.262 49 L C 0.423 177.443 176.870 0.250 0.000 1.019 49 L CA -0.452 54.378 54.840 -0.017 0.000 0.823 49 L CB 2.246 44.072 42.059 -0.388 0.000 1.358 49 L HN 0.636 nan 8.230 nan 0.000 0.432 50 T N -1.598 113.143 114.554 0.311 0.000 2.829 50 T HA 0.564 4.915 4.350 0.002 0.000 0.280 50 T C -0.308 174.426 174.700 0.056 0.000 0.999 50 T CA -0.679 61.556 62.100 0.224 0.000 0.983 50 T CB 1.562 70.470 68.868 0.067 0.000 0.968 50 T HN 0.198 nan 8.240 nan 0.000 0.446 51 V N 4.423 124.254 119.914 -0.139 0.000 2.599 51 V HA 0.199 4.320 4.120 0.002 0.000 0.300 51 V C 1.856 177.749 176.094 -0.334 0.000 1.034 51 V CA 0.897 62.877 62.300 -0.534 0.000 1.115 51 V CB 0.549 32.195 31.823 -0.296 0.000 0.934 51 V HN 1.222 nan 8.190 nan 0.000 0.485 52 T N 0.807 115.128 114.554 -0.387 0.000 2.999 52 T HA 0.281 4.632 4.350 0.002 0.000 0.247 52 T C 0.362 174.967 174.700 -0.159 0.000 1.012 52 T CA 0.127 62.101 62.100 -0.210 0.000 1.048 52 T CB 0.565 69.336 68.868 -0.161 0.000 1.020 52 T HN 0.634 nan 8.240 nan 0.000 0.478 53 E N -0.429 119.658 120.200 -0.188 0.000 2.390 53 E HA 0.629 4.980 4.350 0.002 0.000 0.280 53 E C -2.032 174.504 176.600 -0.106 0.000 0.992 53 E CA -0.924 55.411 56.400 -0.109 0.000 0.790 53 E CB 2.242 31.905 29.700 -0.062 0.000 1.248 53 E HN 0.350 nan 8.360 nan 0.000 0.447 54 I N 2.608 123.144 120.570 -0.055 0.000 2.569 54 I HA 0.420 4.592 4.170 0.002 0.000 0.290 54 I C -1.029 175.089 176.117 0.001 0.000 1.088 54 I CA -0.870 60.414 61.300 -0.026 0.000 1.047 54 I CB 2.076 40.058 38.000 -0.030 0.000 1.237 54 I HN 0.332 nan 8.210 nan 0.000 0.421 55 N N 4.945 123.662 118.700 0.030 0.000 2.621 55 N HA 0.380 5.121 4.740 0.002 0.000 0.271 55 N C 0.159 175.662 175.510 -0.011 0.000 1.181 55 N CA 0.270 53.325 53.050 0.007 0.000 0.805 55 N CB 2.273 40.765 38.487 0.007 0.000 1.351 55 N HN 1.027 nan 8.380 nan 0.000 0.539 56 G N 3.318 112.108 108.800 -0.018 0.000 2.550 56 G HA2 -0.383 3.578 3.960 0.002 0.000 0.277 56 G HA3 -0.383 3.578 3.960 0.002 0.000 0.277 56 G C 0.527 175.441 174.900 0.024 0.000 1.190 56 G CA 0.628 45.714 45.100 -0.024 0.000 0.971 56 G HN 0.643 nan 8.290 nan 0.000 0.559 57 N N 0.906 119.635 118.700 0.048 0.000 2.362 57 N HA 0.179 4.920 4.740 0.002 0.000 0.204 57 N C 0.261 175.906 175.510 0.225 0.000 1.166 57 N CA 0.552 53.668 53.050 0.110 0.000 0.831 57 N CB -0.030 38.516 38.487 0.098 0.000 1.008 57 N HN 0.614 nan 8.380 nan 0.000 0.472 58 H N -0.100 118.973 119.070 0.005 0.000 2.640 58 H HA 0.460 5.017 4.556 0.002 0.000 0.297 58 H C -0.538 174.800 175.328 0.017 0.000 1.073 58 H CA -1.042 55.014 56.048 0.012 0.000 1.305 58 H CB 0.939 30.703 29.762 0.003 0.000 1.404 58 H HN -0.138 nan 8.280 nan 0.000 0.459 59 V N 3.016 123.003 119.914 0.123 0.000 2.513 59 V HA 0.423 4.544 4.120 0.002 0.000 0.299 59 V C 0.287 176.404 176.094 0.038 0.000 1.035 59 V CA -0.771 61.563 62.300 0.056 0.000 0.889 59 V CB 1.927 33.811 31.823 0.102 0.000 0.988 59 V HN 0.709 nan 8.190 nan 0.000 0.440 60 S N 3.397 118.983 115.700 -0.190 0.000 2.608 60 S HA 0.899 5.370 4.470 0.002 0.000 0.291 60 S C -0.981 173.276 174.600 -0.572 0.000 1.146 60 S CA -0.339 57.768 58.200 -0.154 0.000 1.043 60 S CB 1.136 64.299 63.200 -0.062 0.000 1.037 60 S HN 0.483 nan 8.310 nan 0.000 0.520 61 F N 0.122 120.084 119.950 0.021 0.000 2.665 61 F HA 0.361 4.889 4.527 0.002 0.000 0.308 61 F C -0.839 174.918 175.800 -0.072 0.000 1.112 61 F CA -0.938 57.031 58.000 -0.051 0.000 0.972 61 F CB 1.664 40.587 39.000 -0.129 0.000 1.295 61 F HN 0.332 nan 8.300 nan 0.000 0.440 62 D N 2.445 122.876 120.400 0.050 0.000 2.256 62 D HA 0.606 5.247 4.640 0.002 0.000 0.246 62 D C -1.101 175.141 176.300 -0.097 0.000 1.042 62 D CA -0.302 53.668 54.000 -0.050 0.000 0.841 62 D CB 2.456 43.044 40.800 -0.354 0.000 1.223 62 D HN 0.188 nan 8.370 nan 0.000 0.470 63 L N 2.591 123.778 121.223 -0.059 0.000 2.325 63 L HA 0.329 4.670 4.340 0.002 0.000 0.281 63 L C 0.141 177.025 176.870 0.025 0.000 1.004 63 L CA -0.548 54.229 54.840 -0.104 0.000 0.823 63 L CB 1.218 43.112 42.059 -0.274 0.000 1.236 63 L HN 0.185 nan 8.230 nan 0.000 0.415 64 M N 1.780 121.381 119.600 0.000 0.000 2.238 64 M HA 0.097 4.578 4.480 0.002 0.000 0.347 64 M C 1.359 177.685 176.300 0.042 0.000 1.173 64 M CA -0.212 55.123 55.300 0.058 0.000 1.147 64 M CB 0.500 33.111 32.600 0.018 0.000 1.547 64 M HN 0.412 nan 8.290 nan 0.000 0.455 65 K N 1.479 121.918 120.400 0.065 0.000 2.286 65 K HA -0.217 4.104 4.320 0.002 0.000 0.203 65 K C 1.614 178.224 176.600 0.017 0.000 1.045 65 K CA 1.445 57.754 56.287 0.036 0.000 0.935 65 K CB -0.078 32.443 32.500 0.035 0.000 0.737 65 K HN 0.635 nan 8.250 nan 0.000 0.460 66 E N -0.687 119.523 120.200 0.016 0.000 2.028 66 E HA -0.137 4.214 4.350 0.002 0.000 0.191 66 E C 1.571 178.167 176.600 -0.007 0.000 0.988 66 E CA 2.001 58.406 56.400 0.009 0.000 0.799 66 E CB -0.216 29.492 29.700 0.014 0.000 0.755 66 E HN 0.203 nan 8.360 nan 0.000 0.447 67 T N 1.196 115.739 114.554 -0.018 0.000 2.699 67 T HA -0.196 4.155 4.350 0.002 0.000 0.268 67 T C 1.800 176.475 174.700 -0.043 0.000 1.036 67 T CA 1.676 63.750 62.100 -0.044 0.000 1.147 67 T CB -0.340 68.487 68.868 -0.068 0.000 0.862 67 T HN 0.144 nan 8.240 nan 0.000 0.446 68 L N 0.265 121.470 121.223 -0.032 0.000 2.046 68 L HA -0.061 4.280 4.340 0.002 0.000 0.208 68 L C 2.871 179.739 176.870 -0.002 0.000 1.077 68 L CA 1.350 56.181 54.840 -0.016 0.000 0.747 68 L CB -0.559 41.499 42.059 -0.002 0.000 0.896 68 L HN 0.128 nan 8.230 nan 0.000 0.432 69 R N 0.879 121.378 120.500 -0.001 0.000 2.062 69 R HA -0.105 4.236 4.340 0.002 0.000 0.231 69 R C 2.213 178.513 176.300 -0.001 0.000 1.136 69 R CA 1.529 57.631 56.100 0.003 0.000 0.948 69 R CB -0.126 30.177 30.300 0.006 0.000 0.845 69 R HN 0.332 nan 8.270 nan 0.000 0.430 70 I N 0.633 121.197 120.570 -0.010 0.000 3.059 70 I HA -0.061 4.110 4.170 0.002 0.000 0.270 70 I C 0.999 177.099 176.117 -0.030 0.000 1.238 70 I CA 0.592 61.880 61.300 -0.019 0.000 1.478 70 I CB -0.100 37.882 38.000 -0.029 0.000 1.097 70 I HN 0.291 nan 8.210 nan 0.000 0.455 71 T N -2.033 112.503 114.554 -0.030 0.000 2.927 71 T HA 0.213 4.565 4.350 0.002 0.000 0.286 71 T C 0.680 175.376 174.700 -0.008 0.000 1.040 71 T CA -0.693 61.387 62.100 -0.032 0.000 1.010 71 T CB 1.446 70.282 68.868 -0.054 0.000 1.177 71 T HN 0.114 nan 8.240 nan 0.000 0.546 72 N N 0.314 119.014 118.700 -0.000 0.000 2.515 72 N HA 0.032 4.774 4.740 0.002 0.000 0.185 72 N C 1.589 177.120 175.510 0.035 0.000 1.109 72 N CA 0.462 53.524 53.050 0.020 0.000 0.903 72 N CB -0.757 37.745 38.487 0.025 0.000 0.969 72 N HN 0.629 nan 8.380 nan 0.000 0.450 73 L N -0.221 121.020 121.223 0.030 0.000 2.083 73 L HA -0.000 4.341 4.340 0.002 0.000 0.209 73 L C 2.338 179.280 176.870 0.120 0.000 1.083 73 L CA 1.357 56.242 54.840 0.075 0.000 0.752 73 L CB -0.797 41.268 42.059 0.010 0.000 0.899 73 L HN 0.420 nan 8.230 nan 0.000 0.433 74 G N -1.287 107.549 108.800 0.059 0.000 2.559 74 G HA2 -0.185 3.776 3.960 0.002 0.000 0.216 74 G HA3 -0.185 3.776 3.960 0.002 0.000 0.216 74 G C 1.039 175.979 174.900 0.066 0.000 1.126 74 G CA 0.410 45.548 45.100 0.064 0.000 0.778 74 G HN 0.287 nan 8.290 nan 0.000 0.543 75 D N -0.248 120.187 120.400 0.058 0.000 2.369 75 D HA 0.167 4.809 4.640 0.002 0.000 0.211 75 D C 1.087 177.409 176.300 0.037 0.000 1.077 75 D CA -0.219 53.806 54.000 0.042 0.000 0.842 75 D CB 0.540 41.361 40.800 0.035 0.000 0.947 75 D HN 0.208 nan 8.370 nan 0.000 0.509 76 L N 1.004 122.257 121.223 0.050 0.000 2.473 76 L HA 0.114 4.455 4.340 0.002 0.000 0.268 76 L C 0.911 177.764 176.870 -0.030 0.000 1.215 76 L CA 0.419 55.263 54.840 0.006 0.000 0.823 76 L CB 0.587 42.636 42.059 -0.017 0.000 1.099 76 L HN -0.339 nan 8.230 nan 0.000 0.483 77 K N 0.751 121.119 120.400 -0.053 0.000 2.443 77 K HA 0.455 4.776 4.320 0.002 0.000 0.251 77 K C -1.156 175.380 176.600 -0.107 0.000 0.972 77 K CA -0.999 55.249 56.287 -0.065 0.000 0.833 77 K CB 2.215 34.696 32.500 -0.032 0.000 1.317 77 K HN 0.144 nan 8.250 nan 0.000 0.441 78 V N 1.141 120.989 119.914 -0.110 0.000 2.694 78 V HA 0.064 4.185 4.120 0.002 0.000 0.306 78 V C 1.447 177.462 176.094 -0.131 0.000 1.054 78 V CA 2.042 64.259 62.300 -0.138 0.000 1.161 78 V CB 0.308 32.065 31.823 -0.111 0.000 0.916 78 V HN 1.146 nan 8.190 nan 0.000 0.490 79 G N 3.500 112.181 108.800 -0.199 0.000 2.195 79 G HA2 -0.183 3.778 3.960 0.002 0.000 0.246 79 G HA3 -0.183 3.778 3.960 0.002 0.000 0.246 79 G C -0.085 174.691 174.900 -0.207 0.000 0.984 79 G CA 0.084 45.064 45.100 -0.200 0.000 0.633 79 G HN 0.688 nan 8.290 nan 0.000 0.525 80 D N -0.266 120.033 120.400 -0.169 0.000 2.344 80 D HA 0.556 5.197 4.640 0.002 0.000 0.244 80 D C 0.107 176.315 176.300 -0.153 0.000 1.134 80 D CA 0.135 54.103 54.000 -0.053 0.000 0.930 80 D CB 0.465 41.252 40.800 -0.022 0.000 1.175 80 D HN 0.310 nan 8.370 nan 0.000 0.437 81 W N 0.414 121.692 121.300 -0.036 0.000 2.606 81 W HA 0.503 5.165 4.660 0.002 0.000 0.332 81 W C -0.355 176.136 176.519 -0.046 0.000 1.052 81 W CA -0.897 56.423 57.345 -0.042 0.000 1.223 81 W CB 1.163 30.604 29.460 -0.031 0.000 1.383 81 W HN 0.110 nan 8.180 nan 0.000 0.524 82 V N 0.488 120.495 119.914 0.155 0.000 2.960 82 V HA 0.597 4.718 4.120 0.002 0.000 0.315 82 V C -0.433 175.674 176.094 0.021 0.000 1.087 82 V CA -1.258 61.072 62.300 0.050 0.000 0.982 82 V CB 1.705 33.509 31.823 -0.031 0.000 1.039 82 V HN 0.522 nan 8.190 nan 0.000 0.437 83 N N 1.993 120.684 118.700 -0.016 0.000 2.514 83 N HA 0.560 5.301 4.740 0.002 0.000 0.277 83 N C -0.331 175.105 175.510 -0.124 0.000 1.126 83 N CA -0.030 52.997 53.050 -0.038 0.000 0.978 83 N CB 1.629 40.097 38.487 -0.032 0.000 1.106 83 N HN 1.036 nan 8.380 nan 0.000 0.461 84 V N -1.260 118.585 119.914 -0.115 0.000 2.823 84 V HA 0.674 4.795 4.120 0.002 0.000 0.312 84 V C -0.324 175.730 176.094 -0.067 0.000 1.072 84 V CA -0.822 61.377 62.300 -0.170 0.000 0.937 84 V CB 2.329 34.014 31.823 -0.231 0.000 1.013 84 V HN 0.654 nan 8.190 nan 0.000 0.430 85 E N 2.174 122.343 120.200 -0.052 0.000 2.321 85 E HA 0.480 4.831 4.350 0.002 0.000 0.281 85 E C -1.024 175.696 176.600 0.201 0.000 0.910 85 E CA -0.835 55.603 56.400 0.064 0.000 0.770 85 E CB 2.601 32.343 29.700 0.071 0.000 1.225 85 E HN 0.827 nan 8.360 nan 0.000 0.417 86 R N 1.035 121.664 120.500 0.216 0.000 2.560 86 R HA 0.528 4.869 4.340 0.002 0.000 0.270 86 R C -0.039 176.413 176.300 0.252 0.000 1.074 86 R CA -0.109 56.142 56.100 0.251 0.000 1.140 86 R CB 1.009 31.391 30.300 0.137 0.000 1.073 86 R HN 0.533 nan 8.270 nan 0.000 0.527 87 A N 1.235 124.109 122.820 0.091 0.000 2.466 87 A HA 0.366 4.687 4.320 0.002 0.000 0.238 87 A C -0.090 177.342 177.584 -0.252 0.000 1.074 87 A CA 0.031 51.852 52.037 -0.361 0.000 0.774 87 A CB 0.166 18.887 19.000 -0.466 0.000 1.015 87 A HN 0.750 nan 8.150 nan 0.000 0.498 88 A N 1.654 124.243 122.820 -0.386 0.000 2.354 88 A HA 0.575 4.896 4.320 0.002 0.000 0.269 88 A C 0.379 177.789 177.584 -0.289 0.000 1.109 88 A CA -0.295 51.577 52.037 -0.275 0.000 0.800 88 A CB 0.169 18.985 19.000 -0.308 0.000 1.045 88 A HN 0.925 nan 8.150 nan 0.000 0.489 89 K N 0.962 121.235 120.400 -0.210 0.000 2.350 89 K HA 0.558 4.880 4.320 0.002 0.000 0.241 89 K C -0.537 175.951 176.600 -0.187 0.000 0.994 89 K CA -0.670 55.498 56.287 -0.198 0.000 0.839 89 K CB 0.937 33.399 32.500 -0.064 0.000 1.244 89 K HN 0.317 nan 8.250 nan 0.000 0.443 90 F N 0.991 120.913 119.950 -0.047 0.000 2.307 90 F HA -0.194 4.334 4.527 0.002 0.000 0.301 90 F C 2.147 177.930 175.800 -0.029 0.000 1.076 90 F CA 1.696 59.673 58.000 -0.039 0.000 1.383 90 F CB 0.105 39.085 39.000 -0.034 0.000 1.055 90 F HN 0.669 nan 8.300 nan 0.000 0.526 91 S N -2.277 113.503 115.700 0.133 0.000 2.593 91 S HA 0.030 4.501 4.470 0.002 0.000 0.217 91 S C 0.126 174.748 174.600 0.037 0.000 0.966 91 S CA -0.283 57.965 58.200 0.079 0.000 0.914 91 S CB -0.328 62.908 63.200 0.060 0.000 0.776 91 S HN 0.029 nan 8.310 nan 0.000 0.523 92 D N 3.029 123.433 120.400 0.006 0.000 2.210 92 D HA 0.235 4.877 4.640 0.002 0.000 0.249 92 D C 0.233 176.526 176.300 -0.010 0.000 1.062 92 D CA -0.347 53.647 54.000 -0.010 0.000 0.891 92 D CB 0.988 41.765 40.800 -0.038 0.000 1.186 92 D HN 0.600 nan 8.370 nan 0.000 0.432 93 E N 0.719 120.918 120.200 -0.002 0.000 2.343 93 E HA 0.283 4.634 4.350 0.002 0.000 0.269 93 E C -0.285 176.306 176.600 -0.014 0.000 1.047 93 E CA -0.534 55.865 56.400 -0.001 0.000 0.874 93 E CB 1.027 30.732 29.700 0.009 0.000 1.033 93 E HN 0.328 nan 8.360 nan 0.000 0.409 94 I N 3.422 123.981 120.570 -0.018 0.000 2.241 94 I HA 0.140 4.311 4.170 0.002 0.000 0.294 94 I C 1.404 177.516 176.117 -0.008 0.000 1.145 94 I CA -0.280 60.999 61.300 -0.036 0.000 1.261 94 I CB 0.633 38.596 38.000 -0.060 0.000 1.475 94 I HN 0.862 nan 8.210 nan 0.000 0.533 95 G N 3.985 112.789 108.800 0.006 0.000 2.432 95 G HA2 -0.087 3.875 3.960 0.002 0.000 0.219 95 G HA3 -0.087 3.875 3.960 0.002 0.000 0.219 95 G C 1.083 176.026 174.900 0.072 0.000 1.135 95 G CA 0.878 46.000 45.100 0.037 0.000 0.767 95 G HN 0.682 nan 8.290 nan 0.000 0.550 96 G N -0.513 108.314 108.800 0.045 0.000 2.968 96 G HA2 0.475 4.437 3.960 0.002 0.000 0.206 96 G HA3 0.475 4.437 3.960 0.002 0.000 0.206 96 G C -0.036 174.797 174.900 -0.111 0.000 2.051 96 G CA 0.312 45.471 45.100 0.099 0.000 0.773 96 G HN 0.621 nan 8.290 nan 0.000 0.741 97 H N -1.212 117.606 119.070 -0.420 0.000 2.985 97 H HA 0.519 5.076 4.556 0.003 0.000 0.360 97 H C -1.721 173.418 175.328 -0.315 0.000 1.221 97 H CA -1.212 54.446 56.048 -0.651 0.000 1.121 97 H CB 1.365 30.312 29.762 -1.359 0.000 1.854 97 H HN 0.306 nan 8.280 nan 0.000 0.551 98 L N 2.070 123.097 121.223 -0.326 0.000 2.385 98 L HA 0.253 4.594 4.340 0.002 0.000 0.281 98 L C -0.056 176.643 176.870 -0.285 0.000 1.106 98 L CA 0.175 54.852 54.840 -0.272 0.000 0.856 98 L CB -0.051 41.908 42.059 -0.167 0.000 1.186 98 L HN 0.503 nan 8.230 nan 0.000 0.453 99 M N 2.341 121.768 119.600 -0.289 0.000 2.472 99 M HA 0.272 4.753 4.480 0.002 0.000 0.331 99 M C 1.210 177.519 176.300 0.015 0.000 1.170 99 M CA -0.440 54.752 55.300 -0.180 0.000 1.009 99 M CB 2.011 34.481 32.600 -0.216 0.000 1.672 99 M HN 0.677 nan 8.290 nan 0.000 0.453 100 S N 0.549 116.281 115.700 0.055 0.000 2.388 100 S HA 0.154 4.625 4.470 0.002 0.000 0.223 100 S C 1.368 176.123 174.600 0.260 0.000 1.034 100 S CA 0.760 59.030 58.200 0.117 0.000 0.963 100 S CB -0.134 63.124 63.200 0.096 0.000 0.827 100 S HN 1.176 nan 8.310 nan 0.000 0.481 101 G N 0.575 109.482 108.800 0.177 0.000 2.159 101 G HA2 -0.234 3.728 3.960 0.002 0.000 0.227 101 G HA3 -0.234 3.728 3.960 0.002 0.000 0.227 101 G C -0.113 174.824 174.900 0.061 0.000 0.986 101 G CA 0.223 45.364 45.100 0.069 0.000 0.651 101 G HN 0.915 nan 8.290 nan 0.000 0.523 102 H N 1.039 120.110 119.070 0.001 0.000 2.741 102 H HA 0.612 5.169 4.556 0.002 0.000 0.282 102 H C 0.237 175.549 175.328 -0.027 0.000 1.122 102 H CA -1.058 54.982 56.048 -0.013 0.000 1.293 102 H CB 0.094 29.851 29.762 -0.008 0.000 1.415 102 H HN 0.092 nan 8.280 nan 0.000 0.472 103 I N 6.488 126.765 120.570 -0.489 0.000 2.331 103 I HA 0.079 4.251 4.170 0.002 0.000 0.292 103 I C 0.729 176.562 176.117 -0.474 0.000 0.998 103 I CA -0.129 60.944 61.300 -0.377 0.000 1.267 103 I CB 1.289 39.163 38.000 -0.209 0.000 1.386 103 I HN 0.855 nan 8.210 nan 0.000 0.476 104 M N 2.506 121.924 119.600 -0.303 0.000 2.447 104 M HA 0.073 4.555 4.480 0.002 0.000 0.255 104 M C 0.571 176.830 176.300 -0.068 0.000 1.289 104 M CA 0.566 55.761 55.300 -0.174 0.000 1.128 104 M CB 0.988 33.545 32.600 -0.073 0.000 1.540 104 M HN 0.647 nan 8.290 nan 0.000 0.557 105 T N 1.038 115.561 114.554 -0.052 0.000 2.916 105 T HA 0.529 4.880 4.350 0.002 0.000 0.292 105 T C -0.538 174.157 174.700 -0.007 0.000 1.055 105 T CA -0.375 61.721 62.100 -0.007 0.000 1.009 105 T CB 1.931 70.818 68.868 0.031 0.000 1.118 105 T HN 0.347 nan 8.240 nan 0.000 0.497 106 T N 0.093 114.658 114.554 0.017 0.000 2.930 106 T HA 0.909 5.260 4.350 0.002 0.000 0.290 106 T C -0.563 174.174 174.700 0.061 0.000 1.052 106 T CA -0.792 61.323 62.100 0.025 0.000 1.017 106 T CB 1.638 70.521 68.868 0.025 0.000 1.137 106 T HN 0.883 nan 8.240 nan 0.000 0.511 107 A N 0.352 123.217 122.820 0.076 0.000 2.527 107 A HA 0.806 5.127 4.320 0.002 0.000 0.293 107 A C -0.927 176.755 177.584 0.165 0.000 1.117 107 A CA -0.897 51.221 52.037 0.134 0.000 0.723 107 A CB 1.643 20.753 19.000 0.184 0.000 1.313 107 A HN 0.971 nan 8.150 nan 0.000 0.411 108 E N 0.477 120.788 120.200 0.185 0.000 2.199 108 E HA 0.517 4.869 4.350 0.002 0.000 0.269 108 E C -1.287 175.411 176.600 0.163 0.000 0.899 108 E CA -0.660 55.835 56.400 0.158 0.000 0.772 108 E CB 1.761 31.514 29.700 0.088 0.000 1.155 108 E HN 0.401 nan 8.360 nan 0.000 0.408 109 V N 4.443 124.426 119.914 0.115 0.000 2.409 109 V HA 0.015 4.136 4.120 0.002 0.000 0.270 109 V C 0.992 177.039 176.094 -0.079 0.000 1.019 109 V CA 0.860 63.121 62.300 -0.064 0.000 1.066 109 V CB 0.315 32.110 31.823 -0.047 0.000 1.021 109 V HN 0.856 nan 8.190 nan 0.000 0.476 110 A N 5.311 128.059 122.820 -0.120 0.000 1.943 110 A HA 0.213 4.534 4.320 0.002 0.000 0.213 110 A C 0.995 178.531 177.584 -0.079 0.000 1.181 110 A CA 0.775 52.768 52.037 -0.072 0.000 0.653 110 A CB 0.196 19.163 19.000 -0.055 0.000 0.833 110 A HN 0.700 nan 8.150 nan 0.000 0.451 111 K N -0.876 119.477 120.400 -0.079 0.000 2.572 111 K HA 0.576 4.898 4.320 0.002 0.000 0.263 111 K C -2.249 174.340 176.600 -0.019 0.000 0.932 111 K CA -0.525 55.737 56.287 -0.042 0.000 0.838 111 K CB 1.149 33.615 32.500 -0.057 0.000 1.366 111 K HN 0.129 nan 8.250 nan 0.000 0.425 112 I N 4.456 125.011 120.570 -0.025 0.000 2.439 112 I HA 0.290 4.461 4.170 0.002 0.000 0.285 112 I C -1.116 175.004 176.117 0.004 0.000 1.021 112 I CA -1.105 60.177 61.300 -0.030 0.000 1.091 112 I CB 1.737 39.705 38.000 -0.053 0.000 1.242 112 I HN 0.441 nan 8.210 nan 0.000 0.439 113 L N 6.977 128.216 121.223 0.027 0.000 2.272 113 L HA 0.488 4.829 4.340 0.002 0.000 0.284 113 L C -0.308 176.575 176.870 0.022 0.000 1.045 113 L CA 0.372 55.235 54.840 0.038 0.000 0.842 113 L CB 0.826 42.936 42.059 0.085 0.000 1.224 113 L HN 0.494 nan 8.230 nan 0.000 0.430 114 T N 3.552 118.114 114.554 0.013 0.000 2.767 114 T HA 0.685 5.037 4.350 0.002 0.000 0.284 114 T C 0.059 174.768 174.700 0.015 0.000 0.973 114 T CA -0.355 61.751 62.100 0.010 0.000 0.996 114 T CB 1.059 69.928 68.868 0.001 0.000 0.927 114 T HN 0.757 nan 8.240 nan 0.000 0.456 115 S N 2.107 117.818 115.700 0.019 0.000 2.811 115 S HA 0.535 5.006 4.470 0.002 0.000 0.311 115 S C -0.675 173.934 174.600 0.013 0.000 1.152 115 S CA -1.302 56.908 58.200 0.018 0.000 0.864 115 S CB 0.901 64.116 63.200 0.024 0.000 1.226 115 S HN 0.621 nan 8.310 nan 0.000 0.541 116 E N 1.957 122.163 120.200 0.011 0.000 2.406 116 E HA 0.127 4.478 4.350 0.002 0.000 0.258 116 E C -0.133 176.473 176.600 0.009 0.000 1.043 116 E CA 0.101 56.505 56.400 0.008 0.000 0.929 116 E CB -0.183 29.520 29.700 0.006 0.000 0.969 116 E HN 0.592 nan 8.360 nan 0.000 0.462 117 N N 1.978 120.682 118.700 0.007 0.000 2.972 117 N HA -0.176 4.565 4.740 0.002 0.000 0.225 117 N C -0.701 174.816 175.510 0.013 0.000 0.883 117 N CA 1.036 54.090 53.050 0.007 0.000 1.010 117 N CB -0.934 37.556 38.487 0.005 0.000 1.052 117 N HN 0.534 nan 8.380 nan 0.000 0.598 118 N N 0.038 118.749 118.700 0.019 0.000 2.321 118 N HA 0.509 5.250 4.740 0.002 0.000 0.290 118 N C -0.886 174.642 175.510 0.031 0.000 1.212 118 N CA -0.472 52.597 53.050 0.032 0.000 0.767 118 N CB 2.984 41.498 38.487 0.045 0.000 1.494 118 N HN 0.118 nan 8.380 nan 0.000 0.479 119 R N 1.276 121.798 120.500 0.036 0.000 2.508 119 R HA 0.163 4.505 4.340 0.002 0.000 0.283 119 R C -1.811 174.480 176.300 -0.016 0.000 1.120 119 R CA -0.429 55.677 56.100 0.009 0.000 0.958 119 R CB 1.701 31.999 30.300 -0.003 0.000 1.215 119 R HN 0.618 nan 8.270 nan 0.000 0.427 120 Q N 6.234 125.996 119.800 -0.065 0.000 2.325 120 Q HA 0.450 4.791 4.340 0.002 0.000 0.270 120 Q C -1.221 174.617 176.000 -0.270 0.000 1.020 120 Q CA -0.681 54.984 55.803 -0.229 0.000 0.785 120 Q CB 1.435 30.045 28.738 -0.214 0.000 1.259 120 Q HN 0.604 nan 8.270 nan 0.000 0.452 121 I N 2.952 123.280 120.570 -0.403 0.000 2.441 121 I HA 0.429 4.600 4.170 0.002 0.000 0.295 121 I C -0.980 174.652 176.117 -0.808 0.000 0.994 121 I CA -0.862 60.129 61.300 -0.515 0.000 1.144 121 I CB 1.262 38.935 38.000 -0.544 0.000 1.314 121 I HN 0.594 nan 8.210 nan 0.000 0.445 122 W N 5.049 125.933 121.300 -0.693 0.000 2.529 122 W HA 0.571 5.232 4.660 0.001 0.000 0.321 122 W C -0.868 175.130 176.519 -0.867 0.000 1.047 122 W CA -0.257 56.712 57.345 -0.628 0.000 1.216 122 W CB 1.383 30.636 29.460 -0.344 0.000 1.357 122 W HN 0.154 nan 8.180 nan 0.000 0.489 123 F N 2.519 122.259 119.950 -0.349 0.000 2.508 123 F HA 0.439 4.967 4.527 0.002 0.000 0.325 123 F C 0.224 175.887 175.800 -0.228 0.000 1.090 123 F CA -1.429 56.345 58.000 -0.378 0.000 0.945 123 F CB 1.667 40.282 39.000 -0.642 0.000 1.156 123 F HN 0.123 nan 8.300 nan 0.000 0.463 124 K N 2.054 122.526 120.400 0.119 0.000 2.265 124 K HA 0.671 4.992 4.320 0.002 0.000 0.267 124 K C -0.903 175.796 176.600 0.164 0.000 0.994 124 K CA -0.874 55.485 56.287 0.120 0.000 0.860 124 K CB 1.708 34.249 32.500 0.069 0.000 1.099 124 K HN 0.555 nan 8.250 nan 0.000 0.448 125 V N 0.880 120.914 119.914 0.201 0.000 2.637 125 V HA 0.045 4.166 4.120 0.002 0.000 0.296 125 V C 1.203 177.374 176.094 0.129 0.000 1.046 125 V CA -0.328 62.091 62.300 0.199 0.000 1.066 125 V CB 1.327 33.288 31.823 0.230 0.000 0.968 125 V HN 0.982 nan 8.190 nan 0.000 0.483 126 Q N 2.432 122.299 119.800 0.111 0.000 2.049 126 Q HA -0.035 4.306 4.340 0.002 0.000 0.198 126 Q C 0.815 176.860 176.000 0.075 0.000 0.971 126 Q CA 2.007 57.858 55.803 0.080 0.000 0.833 126 Q CB -0.197 28.584 28.738 0.071 0.000 0.896 126 Q HN 1.031 nan 8.270 nan 0.000 0.434 127 D N -0.821 119.630 120.400 0.085 0.000 2.473 127 D HA 0.160 4.801 4.640 0.002 0.000 0.226 127 D C 0.145 176.494 176.300 0.082 0.000 1.089 127 D CA 0.050 54.096 54.000 0.078 0.000 0.883 127 D CB 0.794 41.642 40.800 0.080 0.000 1.029 127 D HN 0.087 nan 8.370 nan 0.000 0.517 128 S N 2.809 118.549 115.700 0.067 0.000 2.465 128 S HA -0.161 4.310 4.470 0.002 0.000 0.241 128 S C 1.609 176.228 174.600 0.031 0.000 1.000 128 S CA 1.054 59.288 58.200 0.058 0.000 0.964 128 S CB -0.087 63.140 63.200 0.046 0.000 0.763 128 S HN 0.483 nan 8.310 nan 0.000 0.512 129 Q N 0.201 120.018 119.800 0.029 0.000 2.291 129 Q HA 0.067 4.409 4.340 0.002 0.000 0.205 129 Q C 1.636 177.611 176.000 -0.043 0.000 0.970 129 Q CA 0.616 56.416 55.803 -0.003 0.000 0.876 129 Q CB -0.373 28.380 28.738 0.025 0.000 0.935 129 Q HN 0.437 nan 8.270 nan 0.000 0.455 130 L N -0.143 121.102 121.223 0.037 0.000 2.395 130 L HA 0.014 4.355 4.340 0.002 0.000 0.218 130 L C 1.848 178.721 176.870 0.004 0.000 1.130 130 L CA 0.877 55.774 54.840 0.094 0.000 0.826 130 L CB -0.623 41.556 42.059 0.200 0.000 0.941 130 L HN 0.183 nan 8.230 nan 0.000 0.451 131 M N 0.078 119.674 119.600 -0.006 0.000 2.426 131 M HA -0.204 4.277 4.480 0.002 0.000 0.261 131 M C 1.912 178.164 176.300 -0.080 0.000 1.068 131 M CA 1.138 56.440 55.300 0.003 0.000 1.066 131 M CB -0.953 31.675 32.600 0.048 0.000 1.399 131 M HN 0.365 nan 8.290 nan 0.000 0.449 132 K N -0.443 119.810 120.400 -0.245 0.000 2.486 132 K HA -0.130 4.191 4.320 0.002 0.000 0.194 132 K C 0.848 177.265 176.600 -0.305 0.000 1.033 132 K CA 1.025 57.123 56.287 -0.315 0.000 1.004 132 K CB -0.280 31.960 32.500 -0.434 0.000 0.798 132 K HN 0.368 nan 8.250 nan 0.000 0.495 133 Y N 0.871 121.171 120.300 -0.001 0.000 2.458 133 Y HA 0.324 4.875 4.550 0.003 0.000 0.256 133 Y C 0.648 176.519 175.900 -0.048 0.000 1.159 133 Y CA -0.735 57.357 58.100 -0.014 0.000 1.261 133 Y CB 0.696 39.150 38.460 -0.012 0.000 1.119 133 Y HN -0.118 nan 8.280 nan 0.000 0.524 134 I N 2.999 123.599 120.570 0.050 0.000 2.347 134 I HA 0.234 4.405 4.170 0.002 0.000 0.283 134 I C -0.898 175.207 176.117 -0.020 0.000 1.058 134 I CA -0.244 61.018 61.300 -0.062 0.000 1.202 134 I CB 0.362 38.259 38.000 -0.171 0.000 1.386 134 I HN 0.007 nan 8.210 nan 0.000 0.475 135 L N 4.482 125.702 121.223 -0.004 0.000 2.334 135 L HA 0.443 4.784 4.340 0.002 0.000 0.270 135 L C -0.193 176.719 176.870 0.070 0.000 1.018 135 L CA -1.202 53.664 54.840 0.044 0.000 0.811 135 L CB 0.779 42.866 42.059 0.046 0.000 1.271 135 L HN 0.295 nan 8.230 nan 0.000 0.443 136 Y N 3.077 123.366 120.300 -0.018 0.000 2.729 136 Y HA -0.073 4.478 4.550 0.002 0.000 0.331 136 Y C 0.645 176.514 175.900 -0.052 0.000 1.208 136 Y CA 0.082 58.172 58.100 -0.016 0.000 1.521 136 Y CB 0.071 38.535 38.460 0.006 0.000 1.233 136 Y HN 0.548 nan 8.280 nan 0.000 0.539 137 K N 1.850 122.009 120.400 -0.402 0.000 3.500 137 K HA -0.159 4.162 4.320 0.002 0.000 0.313 137 K C 0.384 176.768 176.600 -0.360 0.000 1.338 137 K CA 0.913 56.925 56.287 -0.459 0.000 0.963 137 K CB -1.852 30.326 32.500 -0.537 0.000 1.267 137 K HN 0.901 nan 8.250 nan 0.000 0.448 138 G N -0.405 108.238 108.800 -0.260 0.000 2.508 138 G HA2 0.576 4.538 3.960 0.002 0.000 0.278 138 G HA3 0.576 4.538 3.960 0.002 0.000 0.278 138 G C -0.291 174.369 174.900 -0.400 0.000 1.389 138 G CA -0.628 44.322 45.100 -0.250 0.000 1.050 138 G HN 0.015 nan 8.290 nan 0.000 0.522 139 F N -1.373 118.427 119.950 -0.250 0.000 2.523 139 F HA 0.711 5.239 4.527 0.002 0.000 0.329 139 F C 0.076 175.626 175.800 -0.416 0.000 1.061 139 F CA -0.514 57.235 58.000 -0.420 0.000 0.967 139 F CB 2.333 40.849 39.000 -0.806 0.000 1.218 139 F HN 0.293 nan 8.300 nan 0.000 0.480 140 I N 0.436 120.923 120.570 -0.138 0.000 2.842 140 I HA 0.633 4.804 4.170 0.002 0.000 0.297 140 I C -0.980 175.168 176.117 0.052 0.000 1.380 140 I CA -0.188 61.044 61.300 -0.112 0.000 1.018 140 I CB 2.197 40.044 38.000 -0.255 0.000 1.311 140 I HN 0.529 nan 8.210 nan 0.000 0.439 141 G N 7.326 116.183 108.800 0.094 0.000 2.343 141 G HA2 0.653 4.614 3.960 0.002 0.000 0.319 141 G HA3 0.653 4.614 3.960 0.002 0.000 0.319 141 G C -0.987 173.911 174.900 -0.003 0.000 1.126 141 G CA -0.404 44.765 45.100 0.115 0.000 0.889 141 G HN 0.467 nan 8.290 nan 0.000 0.457 142 I N 2.511 123.072 120.570 -0.014 0.000 2.439 142 I HA 0.213 4.385 4.170 0.002 0.000 0.283 142 I C -0.449 175.640 176.117 -0.047 0.000 1.023 142 I CA -0.488 60.763 61.300 -0.081 0.000 1.100 142 I CB 1.752 39.667 38.000 -0.141 0.000 1.238 142 I HN 0.434 nan 8.210 nan 0.000 0.445 143 D N 5.130 125.497 120.400 -0.055 0.000 2.811 143 D HA -0.198 4.443 4.640 0.002 0.000 0.231 143 D C 1.289 177.559 176.300 -0.050 0.000 1.157 143 D CA 1.948 55.924 54.000 -0.040 0.000 0.716 143 D CB -0.718 40.076 40.800 -0.010 0.000 1.077 143 D HN 1.160 nan 8.370 nan 0.000 0.428 144 G N -1.315 107.446 108.800 -0.065 0.000 2.175 144 G HA2 -0.314 3.647 3.960 0.002 0.000 0.244 144 G HA3 -0.314 3.647 3.960 0.002 0.000 0.244 144 G C 0.371 175.247 174.900 -0.039 0.000 0.982 144 G CA 0.107 45.153 45.100 -0.090 0.000 0.641 144 G HN 0.518 nan 8.290 nan 0.000 0.527 145 I N 1.942 122.512 120.570 -0.000 0.000 2.342 145 I HA 0.454 4.626 4.170 0.002 0.000 0.291 145 I C 0.839 177.017 176.117 0.101 0.000 1.010 145 I CA -0.421 60.904 61.300 0.042 0.000 1.308 145 I CB 1.772 39.799 38.000 0.046 0.000 1.400 145 I HN 0.127 nan 8.210 nan 0.000 0.488 146 S N 7.643 123.428 115.700 0.142 0.000 2.499 146 S HA 0.644 5.115 4.470 0.002 0.000 0.275 146 S C -0.614 174.134 174.600 0.247 0.000 1.257 146 S CA -0.352 58.028 58.200 0.300 0.000 1.050 146 S CB 0.031 63.433 63.200 0.338 0.000 0.937 146 S HN 0.450 nan 8.310 nan 0.000 0.490 147 L N 3.455 124.810 121.223 0.219 0.000 2.393 147 L HA 0.475 4.816 4.340 0.002 0.000 0.260 147 L C -0.096 176.792 176.870 0.030 0.000 1.002 147 L CA -0.989 53.925 54.840 0.122 0.000 0.818 147 L CB 2.448 44.570 42.059 0.105 0.000 1.369 147 L HN 0.440 nan 8.230 nan 0.000 0.412 148 T N 1.117 115.642 114.554 -0.048 0.000 2.832 148 T HA 0.295 4.646 4.350 0.002 0.000 0.296 148 T C 0.001 174.645 174.700 -0.093 0.000 0.968 148 T CA -0.390 61.598 62.100 -0.187 0.000 1.107 148 T CB 1.297 70.052 68.868 -0.188 0.000 0.916 148 T HN 0.198 nan 8.240 nan 0.000 0.517 149 V N 4.234 124.065 119.914 -0.138 0.000 2.470 149 V HA 0.376 4.497 4.120 0.002 0.000 0.276 149 V C 1.259 177.365 176.094 0.019 0.000 1.040 149 V CA 0.025 62.303 62.300 -0.036 0.000 1.008 149 V CB 0.648 32.413 31.823 -0.095 0.000 0.990 149 V HN 1.082 nan 8.190 nan 0.000 0.477 150 G N 4.884 113.745 108.800 0.101 0.000 2.735 150 G HA2 0.190 4.151 3.960 0.002 0.000 0.192 150 G HA3 0.190 4.151 3.960 0.002 0.000 0.192 150 G C 0.123 175.210 174.900 0.312 0.000 1.547 150 G CA -0.478 44.727 45.100 0.175 0.000 1.080 150 G HN 0.703 nan 8.290 nan 0.000 0.569 151 E N 0.227 120.555 120.200 0.212 0.000 2.392 151 E HA 0.308 4.660 4.350 0.002 0.000 0.264 151 E C 0.049 176.783 176.600 0.222 0.000 1.024 151 E CA -0.300 56.224 56.400 0.205 0.000 0.903 151 E CB 1.447 31.278 29.700 0.218 0.000 0.963 151 E HN 0.451 nan 8.360 nan 0.000 0.432 152 V N -1.005 119.058 119.914 0.248 0.000 3.001 152 V HA 0.794 4.916 4.120 0.002 0.000 0.314 152 V C -0.028 176.222 176.094 0.261 0.000 1.099 152 V CA -0.511 61.978 62.300 0.314 0.000 0.989 152 V CB 1.738 33.710 31.823 0.250 0.000 1.040 152 V HN 0.935 nan 8.190 nan 0.000 0.434 153 T N -0.544 114.178 114.554 0.279 0.000 2.742 153 T HA 0.695 5.046 4.350 0.002 0.000 0.282 153 T C -2.343 172.441 174.700 0.140 0.000 1.025 153 T CA -1.569 60.632 62.100 0.167 0.000 1.020 153 T CB 1.629 70.573 68.868 0.127 0.000 1.317 153 T HN 0.468 nan 8.240 nan 0.000 0.538 154 P HA 0.082 nan 4.420 nan 0.000 0.225 154 P C 1.290 178.642 177.300 0.086 0.000 1.156 154 P CA 1.181 64.322 63.100 0.068 0.000 0.787 154 P CB -0.075 31.647 31.700 0.037 0.000 0.802 155 T N -5.112 109.501 114.554 0.098 0.000 2.975 155 T HA 0.303 4.654 4.350 0.002 0.000 0.257 155 T C 0.712 175.508 174.700 0.161 0.000 1.003 155 T CA -0.277 61.886 62.100 0.105 0.000 0.932 155 T CB 0.353 69.255 68.868 0.057 0.000 1.087 155 T HN -0.004 nan 8.240 nan 0.000 0.512 156 R N 0.119 120.748 120.500 0.215 0.000 2.831 156 R HA 0.742 5.084 4.340 0.002 0.000 0.266 156 R C -1.690 174.893 176.300 0.472 0.000 1.051 156 R CA -1.085 55.186 56.100 0.285 0.000 0.943 156 R CB 1.444 31.875 30.300 0.218 0.000 1.228 156 R HN 0.334 nan 8.270 nan 0.000 0.467 157 F N -1.278 118.912 119.950 0.399 0.000 2.686 157 F HA 0.773 5.302 4.527 0.002 0.000 0.311 157 F C -0.820 174.969 175.800 -0.019 0.000 1.128 157 F CA -1.296 56.848 58.000 0.239 0.000 0.946 157 F CB 1.010 40.100 39.000 0.150 0.000 1.336 157 F HN 0.774 nan 8.300 nan 0.000 0.457 158 C N 1.265 120.275 119.300 -0.483 0.000 2.913 158 C HA 0.995 5.457 4.460 0.002 0.000 0.322 158 C C -0.354 174.414 174.990 -0.370 0.000 1.292 158 C CA -0.526 57.929 59.018 -0.939 0.000 1.649 158 C CB 1.170 27.524 27.740 -2.310 0.000 2.139 158 C HN 1.491 nan 8.230 nan 0.000 0.475 159 V N -0.892 118.786 119.914 -0.393 0.000 2.841 159 V HA 0.635 4.756 4.120 0.002 0.000 0.310 159 V C -0.929 174.928 176.094 -0.395 0.000 1.090 159 V CA -0.303 61.883 62.300 -0.190 0.000 0.930 159 V CB 1.637 33.536 31.823 0.127 0.000 1.014 159 V HN 1.065 nan 8.190 nan 0.000 0.425 160 H N 4.346 123.382 119.070 -0.056 0.000 2.467 160 H HA 0.646 5.203 4.556 0.002 0.000 0.326 160 H C -0.701 174.617 175.328 -0.018 0.000 1.094 160 H CA -0.303 55.715 56.048 -0.049 0.000 1.253 160 H CB 2.014 31.748 29.762 -0.046 0.000 1.439 160 H HN 0.592 nan 8.280 nan 0.000 0.479 161 L N 4.122 125.393 121.223 0.079 0.000 2.344 161 L HA 0.498 4.840 4.340 0.002 0.000 0.272 161 L C 0.712 177.611 176.870 0.048 0.000 1.035 161 L CA -0.948 53.926 54.840 0.057 0.000 0.807 161 L CB 1.556 43.637 42.059 0.035 0.000 1.237 161 L HN 0.495 nan 8.230 nan 0.000 0.442 162 I N -2.012 118.580 120.570 0.037 0.000 2.750 162 I HA 0.470 4.641 4.170 0.002 0.000 0.308 162 I C -2.068 174.059 176.117 0.018 0.000 1.016 162 I CA -2.305 59.010 61.300 0.024 0.000 1.098 162 I CB 1.642 39.654 38.000 0.021 0.000 1.279 162 I HN 0.294 nan 8.210 nan 0.000 0.454 163 P HA -0.179 nan 4.420 nan 0.000 0.216 163 P C 1.273 178.575 177.300 0.002 0.000 1.153 163 P CA 1.342 64.445 63.100 0.004 0.000 0.858 163 P CB 0.187 31.887 31.700 0.000 0.000 0.789 164 E N -0.650 119.553 120.200 0.005 0.000 2.097 164 E HA -0.162 4.189 4.350 0.002 0.000 0.196 164 E C 1.951 178.555 176.600 0.007 0.000 1.000 164 E CA 1.917 58.319 56.400 0.004 0.000 0.804 164 E CB -1.245 28.460 29.700 0.008 0.000 0.740 164 E HN 0.149 nan 8.360 nan 0.000 0.454 165 T N 0.473 115.036 114.554 0.016 0.000 2.708 165 T HA -0.118 4.233 4.350 0.002 0.000 0.266 165 T C 1.838 176.545 174.700 0.011 0.000 1.037 165 T CA 1.382 63.495 62.100 0.022 0.000 1.146 165 T CB -0.284 68.605 68.868 0.036 0.000 0.865 165 T HN 0.134 nan 8.240 nan 0.000 0.435 166 L N 0.563 121.790 121.223 0.006 0.000 2.275 166 L HA -0.047 4.294 4.340 0.002 0.000 0.215 166 L C 2.454 179.310 176.870 -0.023 0.000 1.119 166 L CA 1.233 56.070 54.840 -0.005 0.000 0.790 166 L CB -0.483 41.574 42.059 -0.004 0.000 0.919 166 L HN 0.339 nan 8.230 nan 0.000 0.443 167 E N -0.593 119.594 120.200 -0.022 0.000 2.318 167 E HA -0.033 4.319 4.350 0.002 0.000 0.193 167 E C 2.078 178.654 176.600 -0.040 0.000 0.998 167 E CA 0.221 56.599 56.400 -0.035 0.000 0.859 167 E CB 0.281 29.965 29.700 -0.027 0.000 0.812 167 E HN 0.374 nan 8.360 nan 0.000 0.492 168 R N 0.375 120.861 120.500 -0.023 0.000 2.225 168 R HA 0.059 4.401 4.340 0.002 0.000 0.194 168 R C 1.229 177.520 176.300 -0.016 0.000 0.957 168 R CA 0.896 56.986 56.100 -0.016 0.000 1.042 168 R CB 0.580 30.881 30.300 0.002 0.000 1.004 168 R HN 0.102 nan 8.270 nan 0.000 0.509 169 T N -2.890 111.655 114.554 -0.014 0.000 2.870 169 T HA 0.144 4.495 4.350 0.002 0.000 0.277 169 T C 1.152 175.837 174.700 -0.025 0.000 1.000 169 T CA -0.338 61.758 62.100 -0.008 0.000 0.982 169 T CB 1.673 70.548 68.868 0.012 0.000 1.249 169 T HN 0.062 nan 8.240 nan 0.000 0.589 170 T N -1.113 113.438 114.554 -0.005 0.000 3.086 170 T HA 0.228 4.579 4.350 0.002 0.000 0.250 170 T C 1.900 176.608 174.700 0.014 0.000 1.074 170 T CA -0.276 61.820 62.100 -0.006 0.000 0.988 170 T CB -0.419 68.472 68.868 0.038 0.000 0.988 170 T HN 0.460 nan 8.240 nan 0.000 0.530 171 L N 1.244 122.484 121.223 0.028 0.000 2.013 171 L HA -0.051 4.290 4.340 0.002 0.000 0.212 171 L C 2.781 179.674 176.870 0.039 0.000 1.073 171 L CA 1.984 56.857 54.840 0.054 0.000 0.753 171 L CB -0.997 41.105 42.059 0.073 0.000 0.890 171 L HN 0.535 nan 8.230 nan 0.000 0.432 172 G N -0.856 107.952 108.800 0.014 0.000 2.498 172 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 172 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 172 G C 1.468 176.365 174.900 -0.004 0.000 1.119 172 G CA 0.281 45.382 45.100 0.001 0.000 0.766 172 G HN 0.377 nan 8.290 nan 0.000 0.552 173 K N -0.269 120.129 120.400 -0.003 0.000 2.374 173 K HA 0.145 4.466 4.320 0.002 0.000 0.196 173 K C 0.257 176.866 176.600 0.015 0.000 1.023 173 K CA -0.146 56.139 56.287 -0.003 0.000 1.103 173 K CB 0.511 33.000 32.500 -0.018 0.000 0.848 173 K HN 0.084 nan 8.250 nan 0.000 0.528 174 K N 2.030 122.446 120.400 0.026 0.000 2.297 174 K HA 0.123 4.444 4.320 0.002 0.000 0.286 174 K C -0.265 176.347 176.600 0.021 0.000 1.053 174 K CA 0.067 56.377 56.287 0.038 0.000 0.940 174 K CB 0.881 33.421 32.500 0.068 0.000 1.019 174 K HN -0.075 nan 8.250 nan 0.000 0.475 175 K N 2.133 122.545 120.400 0.019 0.000 2.098 175 K HA 0.299 4.621 4.320 0.002 0.000 0.244 175 K C -0.046 176.555 176.600 0.002 0.000 1.014 175 K CA -0.786 55.505 56.287 0.006 0.000 0.917 175 K CB 0.618 33.123 32.500 0.008 0.000 1.072 175 K HN 0.340 nan 8.250 nan 0.000 0.477 176 L N 1.173 122.389 121.223 -0.012 0.000 2.543 176 L HA -0.146 4.195 4.340 0.002 0.000 0.285 176 L C 1.433 178.302 176.870 -0.001 0.000 1.236 176 L CA 1.289 56.118 54.840 -0.019 0.000 0.871 176 L CB -0.070 41.975 42.059 -0.024 0.000 1.121 176 L HN 1.108 nan 8.230 nan 0.000 0.501 177 G N 1.805 110.607 108.800 0.004 0.000 2.336 177 G HA2 -0.287 3.674 3.960 0.002 0.000 0.233 177 G HA3 -0.287 3.674 3.960 0.002 0.000 0.233 177 G C 0.523 175.445 174.900 0.037 0.000 1.053 177 G CA 0.022 45.133 45.100 0.018 0.000 0.625 177 G HN 1.048 nan 8.290 nan 0.000 0.511 178 A N 0.997 123.843 122.820 0.043 0.000 2.587 178 A HA 0.449 4.771 4.320 0.002 0.000 0.235 178 A C 0.795 178.430 177.584 0.085 0.000 1.044 178 A CA 0.944 53.017 52.037 0.061 0.000 0.754 178 A CB 0.083 19.123 19.000 0.067 0.000 0.968 178 A HN 0.596 nan 8.150 nan 0.000 0.509 179 R N 1.131 121.675 120.500 0.074 0.000 2.265 179 R HA 0.468 4.809 4.340 0.002 0.000 0.319 179 R C -0.607 175.736 176.300 0.072 0.000 1.006 179 R CA -0.265 55.880 56.100 0.075 0.000 0.880 179 R CB 1.165 31.496 30.300 0.052 0.000 1.077 179 R HN 0.734 nan 8.270 nan 0.000 0.454 180 V N 1.340 121.299 119.914 0.075 0.000 2.628 180 V HA 0.465 4.586 4.120 0.002 0.000 0.306 180 V C -0.257 175.832 176.094 -0.009 0.000 1.045 180 V CA -1.354 60.966 62.300 0.034 0.000 0.905 180 V CB 1.960 33.797 31.823 0.023 0.000 0.997 180 V HN 0.589 nan 8.190 nan 0.000 0.436 181 N N 3.873 122.558 118.700 -0.026 0.000 2.497 181 N HA 0.415 5.156 4.740 0.002 0.000 0.268 181 N C -0.579 174.895 175.510 -0.059 0.000 1.171 181 N CA -0.085 52.939 53.050 -0.043 0.000 0.948 181 N CB 1.040 39.493 38.487 -0.057 0.000 1.069 181 N HN 0.651 nan 8.380 nan 0.000 0.460 182 I N 0.970 121.510 120.570 -0.049 0.000 2.493 182 I HA 0.281 4.452 4.170 0.002 0.000 0.298 182 I C 0.315 176.405 176.117 -0.045 0.000 0.998 182 I CA -0.414 60.859 61.300 -0.045 0.000 1.137 182 I CB 1.786 39.783 38.000 -0.005 0.000 1.310 182 I HN 0.418 nan 8.210 nan 0.000 0.445 183 E N 5.638 125.819 120.200 -0.033 0.000 2.265 183 E HA 0.365 4.717 4.350 0.002 0.000 0.262 183 E C -1.367 175.239 176.600 0.010 0.000 0.889 183 E CA -0.776 55.615 56.400 -0.015 0.000 0.789 183 E CB 2.121 31.816 29.700 -0.009 0.000 1.221 183 E HN 0.347 nan 8.360 nan 0.000 0.414 184 I N 3.267 123.833 120.570 -0.006 0.000 2.634 184 I HA -0.045 4.126 4.170 0.002 0.000 0.284 184 I C 0.479 176.605 176.117 0.015 0.000 1.124 184 I CA 0.185 61.475 61.300 -0.016 0.000 1.417 184 I CB 0.511 38.474 38.000 -0.062 0.000 1.396 184 I HN 0.465 nan 8.210 nan 0.000 0.571 185 D N 8.913 129.335 120.400 0.038 0.000 2.451 185 D HA -0.005 4.636 4.640 0.002 0.000 0.254 185 D C -1.710 174.605 176.300 0.026 0.000 1.204 185 D CA -1.505 52.550 54.000 0.092 0.000 0.896 185 D CB 1.036 41.864 40.800 0.046 0.000 1.136 185 D HN 0.198 nan 8.370 nan 0.000 0.499 186 P HA -0.197 nan 4.420 nan 0.000 0.215 186 P C 1.327 178.612 177.300 -0.025 0.000 1.157 186 P CA 1.285 64.369 63.100 -0.026 0.000 0.874 186 P CB 0.132 31.820 31.700 -0.020 0.000 0.790 187 Q N -0.990 118.813 119.800 0.004 0.000 2.124 187 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 187 Q C 1.809 177.824 176.000 0.025 0.000 0.977 187 Q CA 1.954 57.764 55.803 0.012 0.000 0.850 187 Q CB -0.456 28.294 28.738 0.021 0.000 0.901 187 Q HN 0.183 nan 8.270 nan 0.000 0.429 188 T N 0.227 114.803 114.554 0.036 0.000 2.812 188 T HA -0.190 4.161 4.350 0.002 0.000 0.264 188 T C 1.619 176.358 174.700 0.065 0.000 1.042 188 T CA 1.368 63.507 62.100 0.065 0.000 1.140 188 T CB -0.193 68.726 68.868 0.084 0.000 0.870 188 T HN 0.392 nan 8.240 nan 0.000 0.445 189 Q N 0.854 120.623 119.800 -0.053 0.000 2.096 189 Q HA -0.129 4.212 4.340 0.002 0.000 0.204 189 Q C 2.443 178.414 176.000 -0.047 0.000 0.982 189 Q CA 1.639 57.310 55.803 -0.219 0.000 0.850 189 Q CB -0.354 28.100 28.738 -0.473 0.000 0.901 189 Q HN 0.528 nan 8.270 nan 0.000 0.422 190 A N -0.118 122.681 122.820 -0.035 0.000 1.883 190 A HA -0.181 4.140 4.320 0.002 0.000 0.217 190 A C 2.242 179.848 177.584 0.036 0.000 1.186 190 A CA 1.765 53.801 52.037 -0.002 0.000 0.624 190 A CB -0.976 18.020 19.000 -0.006 0.000 0.822 190 A HN 0.323 nan 8.150 nan 0.000 0.444 191 V N -0.378 119.565 119.914 0.049 0.000 2.332 191 V HA -0.249 3.872 4.120 0.002 0.000 0.248 191 V C 2.575 178.717 176.094 0.081 0.000 1.055 191 V CA 2.071 64.407 62.300 0.059 0.000 1.038 191 V CB -0.813 31.046 31.823 0.060 0.000 0.651 191 V HN 0.385 nan 8.190 nan 0.000 0.450 192 V N 0.045 120.036 119.914 0.128 0.000 2.307 192 V HA -0.228 3.894 4.120 0.002 0.000 0.245 192 V C 2.276 178.456 176.094 0.144 0.000 1.045 192 V CA 2.130 64.525 62.300 0.158 0.000 1.024 192 V CB -0.688 31.299 31.823 0.272 0.000 0.651 192 V HN 0.541 nan 8.190 nan 0.000 0.449 193 D N -0.025 120.471 120.400 0.161 0.000 2.144 193 D HA -0.129 4.513 4.640 0.002 0.000 0.199 193 D C 2.287 178.628 176.300 0.070 0.000 0.984 193 D CA 1.801 55.872 54.000 0.118 0.000 0.834 193 D CB -0.392 40.466 40.800 0.096 0.000 0.955 193 D HN 0.393 nan 8.370 nan 0.000 0.465 194 T N 0.524 115.112 114.554 0.056 0.000 2.788 194 T HA -0.081 4.270 4.350 0.002 0.000 0.268 194 T C 2.240 176.963 174.700 0.038 0.000 1.044 194 T CA 0.666 62.790 62.100 0.040 0.000 1.139 194 T CB -0.195 68.692 68.868 0.033 0.000 0.867 194 T HN -0.008 nan 8.240 nan 0.000 0.454 195 V N 1.439 121.380 119.914 0.045 0.000 2.358 195 V HA -0.144 3.978 4.120 0.002 0.000 0.246 195 V C 2.466 178.579 176.094 0.032 0.000 1.047 195 V CA 1.538 63.859 62.300 0.036 0.000 1.035 195 V CB -0.599 31.246 31.823 0.037 0.000 0.658 195 V HN 0.523 nan 8.190 nan 0.000 0.452 196 E N 0.109 120.332 120.200 0.039 0.000 2.085 196 E HA -0.241 4.110 4.350 0.002 0.000 0.194 196 E C 2.482 179.098 176.600 0.028 0.000 0.994 196 E CA 1.364 57.783 56.400 0.032 0.000 0.801 196 E CB -0.191 29.533 29.700 0.040 0.000 0.743 196 E HN 0.541 nan 8.360 nan 0.000 0.453 197 R N 0.314 120.833 120.500 0.031 0.000 2.081 197 R HA -0.128 4.214 4.340 0.002 0.000 0.235 197 R C 2.468 178.780 176.300 0.020 0.000 1.131 197 R CA 1.228 57.343 56.100 0.025 0.000 0.960 197 R CB -0.438 29.877 30.300 0.025 0.000 0.856 197 R HN 0.045 nan 8.270 nan 0.000 0.436 198 V N 1.644 121.570 119.914 0.021 0.000 2.255 198 V HA -0.246 3.875 4.120 0.002 0.000 0.247 198 V C 2.299 178.402 176.094 0.015 0.000 1.051 198 V CA 1.783 64.093 62.300 0.017 0.000 1.018 198 V CB -0.488 31.346 31.823 0.018 0.000 0.641 198 V HN 0.303 nan 8.190 nan 0.000 0.445 199 L N -0.049 121.184 121.223 0.016 0.000 2.131 199 L HA -0.149 4.193 4.340 0.002 0.000 0.210 199 L C 2.680 179.557 176.870 0.013 0.000 1.092 199 L CA 1.429 56.277 54.840 0.014 0.000 0.759 199 L CB -0.870 41.197 42.059 0.013 0.000 0.903 199 L HN 0.384 nan 8.230 nan 0.000 0.435 200 A N 0.308 123.136 122.820 0.014 0.000 1.872 200 A HA -0.072 4.250 4.320 0.002 0.000 0.214 200 A C 2.606 180.197 177.584 0.011 0.000 1.187 200 A CA 1.445 53.490 52.037 0.013 0.000 0.614 200 A CB -0.676 18.333 19.000 0.015 0.000 0.826 200 A HN 0.348 nan 8.150 nan 0.000 0.442 201 A N 0.144 122.971 122.820 0.012 0.000 1.917 201 A HA -0.233 4.088 4.320 0.002 0.000 0.219 201 A C 2.244 179.834 177.584 0.009 0.000 1.182 201 A CA 1.821 53.864 52.037 0.011 0.000 0.633 201 A CB -0.510 18.496 19.000 0.011 0.000 0.819 201 A HN 0.579 nan 8.150 nan 0.000 0.448 202 R N -0.884 119.621 120.500 0.010 0.000 2.092 202 R HA -0.071 4.271 4.340 0.002 0.000 0.231 202 R C 2.240 178.545 176.300 0.008 0.000 1.119 202 R CA 1.167 57.272 56.100 0.009 0.000 0.970 202 R CB -0.291 30.014 30.300 0.009 0.000 0.864 202 R HN 0.691 nan 8.270 nan 0.000 0.440 203 E N 0.697 120.902 120.200 0.008 0.000 2.153 203 E HA -0.162 4.189 4.350 0.002 0.000 0.194 203 E C 1.232 177.836 176.600 0.007 0.000 0.988 203 E CA 0.985 57.389 56.400 0.007 0.000 0.811 203 E CB 0.146 29.851 29.700 0.008 0.000 0.746 203 E HN 0.303 nan 8.360 nan 0.000 0.466 204 N N 0.439 119.143 118.700 0.007 0.000 2.207 204 N HA -0.071 4.670 4.740 0.002 0.000 0.182 204 N C 1.565 177.079 175.510 0.006 0.000 1.020 204 N CA 1.099 54.153 53.050 0.007 0.000 0.858 204 N CB -0.402 38.089 38.487 0.007 0.000 0.991 204 N HN 0.107 nan 8.380 nan 0.000 0.427 205 A N 0.130 122.953 122.820 0.006 0.000 2.225 205 A HA -0.007 4.314 4.320 0.002 0.000 0.215 205 A C 1.187 178.775 177.584 0.005 0.000 1.164 205 A CA 0.732 52.772 52.037 0.006 0.000 0.710 205 A CB -0.290 18.714 19.000 0.006 0.000 0.780 205 A HN 0.202 nan 8.150 nan 0.000 0.473 206 M N 0.000 119.603 119.600 0.005 0.000 2.572 206 M HA 0.000 4.481 4.480 0.002 0.000 0.227 206 M CA 0.000 55.303 55.300 0.005 0.000 0.988 206 M CB 0.000 32.603 32.600 0.005 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411