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 1qun_1_I DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKXXE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESAVKLXXX XXSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.757 174.900 -0.238 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 2 V N -0.056 119.648 119.914 -0.350 0.000 2.567 2 V HA 0.928 5.048 4.120 0.000 0.000 0.289 2 V C 0.205 176.224 176.094 -0.125 0.000 1.049 2 V CA -0.297 61.861 62.300 -0.237 0.000 0.969 2 V CB 1.217 32.885 31.823 -0.259 0.000 0.995 2 V HN 0.983 nan 8.190 nan 0.000 0.471 3 A N 4.655 127.431 122.820 -0.073 0.000 2.346 3 A HA 0.956 5.276 4.320 0.000 0.000 0.313 3 A C -0.692 176.878 177.584 -0.023 0.000 1.140 3 A CA -0.970 51.042 52.037 -0.041 0.000 0.826 3 A CB 1.503 20.487 19.000 -0.027 0.000 1.332 3 A HN 0.977 nan 8.150 nan 0.000 0.457 4 L N -0.234 120.980 121.223 -0.015 0.000 2.279 4 L HA 0.511 4.851 4.340 0.000 0.000 0.262 4 L C 1.759 178.628 176.870 -0.003 0.000 1.019 4 L CA -0.547 54.290 54.840 -0.006 0.000 0.823 4 L CB 1.802 43.855 42.059 -0.009 0.000 1.358 4 L HN 0.922 nan 8.230 nan 0.000 0.432 5 G N 0.390 109.190 108.800 0.001 0.000 2.476 5 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 5 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 5 G C 0.404 175.306 174.900 0.003 0.000 1.164 5 G CA 1.267 46.369 45.100 0.003 0.000 0.768 5 G HN 0.785 nan 8.290 nan 0.000 0.560 6 A N -2.296 120.522 122.820 -0.003 0.000 2.594 6 A HA 0.587 4.907 4.320 0.000 0.000 0.307 6 A C 0.952 178.527 177.584 -0.016 0.000 1.203 6 A CA 0.736 52.771 52.037 -0.003 0.000 0.644 6 A CB -0.236 18.766 19.000 0.004 0.000 1.349 6 A HN 0.483 nan 8.150 nan 0.000 0.510 7 T N -0.789 113.752 114.554 -0.022 0.000 3.169 7 T HA 0.398 4.748 4.350 0.000 0.000 0.250 7 T C 0.413 175.058 174.700 -0.093 0.000 1.111 7 T CA 0.674 62.752 62.100 -0.038 0.000 1.010 7 T CB -0.573 68.282 68.868 -0.022 0.000 0.984 7 T HN 1.223 nan 8.240 nan 0.000 0.537 8 R N -0.745 119.688 120.500 -0.112 0.000 2.825 8 R HA 0.480 4.820 4.340 0.000 0.000 0.274 8 R C -2.399 173.813 176.300 -0.146 0.000 1.026 8 R CA -0.704 55.273 56.100 -0.206 0.000 0.867 8 R CB 0.449 30.532 30.300 -0.361 0.000 1.268 8 R HN 0.045 nan 8.270 nan 0.000 0.491 9 V N 1.933 121.754 119.914 -0.154 0.000 2.815 9 V HA 0.635 4.755 4.120 0.000 0.000 0.314 9 V C 0.067 176.157 176.094 -0.006 0.000 1.064 9 V CA -1.024 61.253 62.300 -0.038 0.000 0.952 9 V CB 1.955 33.806 31.823 0.046 0.000 1.020 9 V HN 0.563 nan 8.190 nan 0.000 0.439 10 I N 2.478 123.088 120.570 0.068 0.000 2.569 10 I HA 0.402 4.572 4.170 0.000 0.000 0.296 10 I C -1.274 174.942 176.117 0.165 0.000 1.028 10 I CA -0.609 60.764 61.300 0.121 0.000 1.082 10 I CB 1.793 39.810 38.000 0.028 0.000 1.264 10 I HN 0.736 nan 8.210 nan 0.000 0.429 11 Y N 6.305 126.640 120.300 0.058 0.000 2.662 11 Y HA 0.421 4.971 4.550 0.000 0.000 0.358 11 Y C -2.449 173.386 175.900 -0.108 0.000 1.041 11 Y CA -2.128 55.968 58.100 -0.007 0.000 1.184 11 Y CB 1.245 39.752 38.460 0.079 0.000 1.114 11 Y HN 0.360 nan 8.280 nan 0.000 0.650 12 P HA 0.038 nan 4.420 nan 0.000 0.265 12 P C -0.369 176.761 177.300 -0.283 0.000 1.193 12 P CA 0.302 63.248 63.100 -0.257 0.000 0.765 12 P CB 0.718 32.297 31.700 -0.202 0.000 0.823 13 A N 3.716 126.420 122.820 -0.194 0.000 2.586 13 A HA 0.352 4.672 4.320 0.000 0.000 0.231 13 A C 1.643 179.192 177.584 -0.058 0.000 1.055 13 A CA 0.914 52.914 52.037 -0.061 0.000 0.756 13 A CB -1.293 17.694 19.000 -0.021 0.000 0.988 13 A HN 0.906 nan 8.150 nan 0.000 0.509 14 G N 0.192 108.997 108.800 0.008 0.000 2.176 14 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 14 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 14 G C 0.260 175.128 174.900 -0.053 0.000 0.979 14 G CA 0.534 45.627 45.100 -0.011 0.000 0.641 14 G HN 0.924 nan 8.290 nan 0.000 0.530 15 Q N -0.231 119.486 119.800 -0.138 0.000 2.230 15 Q HA 0.407 4.747 4.340 0.000 0.000 0.248 15 Q C 1.198 177.167 176.000 -0.051 0.000 0.915 15 Q CA -0.458 55.242 55.803 -0.172 0.000 0.900 15 Q CB 1.411 29.917 28.738 -0.387 0.000 1.229 15 Q HN 0.300 nan 8.270 nan 0.000 0.439 16 K N 0.872 121.255 120.400 -0.028 0.000 2.031 16 K HA -0.120 4.200 4.320 0.000 0.000 0.205 16 K C 0.016 176.651 176.600 0.058 0.000 1.049 16 K CA 1.228 57.527 56.287 0.019 0.000 0.939 16 K CB 0.435 32.934 32.500 -0.001 0.000 0.717 16 K HN 0.619 nan 8.250 nan 0.000 0.438 17 Q N -0.079 119.739 119.800 0.030 0.000 2.643 17 Q HA 0.223 4.563 4.340 0.000 0.000 0.225 17 Q C -0.942 175.073 176.000 0.026 0.000 0.786 17 Q CA -0.591 55.248 55.803 0.059 0.000 0.953 17 Q CB 0.903 29.649 28.738 0.014 0.000 1.517 17 Q HN -0.193 nan 8.270 nan 0.000 0.457 18 V N 1.839 121.795 119.914 0.071 0.000 3.503 18 V HA 0.241 4.361 4.120 0.000 0.000 0.300 18 V C 0.365 176.473 176.094 0.024 0.000 1.099 18 V CA 0.032 62.340 62.300 0.013 0.000 1.117 18 V CB 1.043 32.883 31.823 0.028 0.000 1.122 18 V HN 0.914 nan 8.190 nan 0.000 0.476 19 Q N 1.316 121.119 119.800 0.004 0.000 2.501 19 Q HA 0.800 5.140 4.340 0.000 0.000 0.288 19 Q C -1.870 174.128 176.000 -0.002 0.000 1.051 19 Q CA -0.869 54.930 55.803 -0.006 0.000 0.788 19 Q CB 2.564 31.289 28.738 -0.023 0.000 1.469 19 Q HN 0.657 nan 8.270 nan 0.000 0.416 20 L N 0.512 121.730 121.223 -0.009 0.000 2.466 20 L HA 0.876 5.216 4.340 0.000 0.000 0.258 20 L C -1.683 175.182 176.870 -0.007 0.000 0.973 20 L CA -0.360 54.478 54.840 -0.003 0.000 0.826 20 L CB 2.291 44.351 42.059 0.002 0.000 1.372 20 L HN 0.883 nan 8.230 nan 0.000 0.409 21 A N 3.373 126.192 122.820 -0.001 0.000 2.354 21 A HA 0.688 5.008 4.320 0.000 0.000 0.269 21 A C -0.838 176.756 177.584 0.017 0.000 1.109 21 A CA -0.387 51.653 52.037 0.004 0.000 0.800 21 A CB 1.010 20.012 19.000 0.004 0.000 1.045 21 A HN 0.638 nan 8.150 nan 0.000 0.489 22 V N 2.788 122.724 119.914 0.037 0.000 2.340 22 V HA 0.375 4.495 4.120 0.000 0.000 0.277 22 V C 0.263 176.395 176.094 0.063 0.000 1.017 22 V CA 0.006 62.345 62.300 0.066 0.000 0.820 22 V CB 1.389 33.302 31.823 0.151 0.000 1.028 22 V HN 1.024 nan 8.190 nan 0.000 0.436 23 T N 2.704 117.274 114.554 0.027 0.000 2.801 23 T HA 0.271 4.621 4.350 0.000 0.000 0.306 23 T C 0.050 174.749 174.700 -0.002 0.000 1.020 23 T CA -0.583 61.530 62.100 0.022 0.000 0.948 23 T CB 0.458 69.335 68.868 0.015 0.000 0.962 23 T HN 0.473 nan 8.240 nan 0.000 0.465 24 N N 4.238 122.942 118.700 0.007 0.000 2.406 24 N HA 0.099 4.839 4.740 0.000 0.000 0.269 24 N C 0.518 176.040 175.510 0.019 0.000 1.210 24 N CA -0.207 52.832 53.050 -0.018 0.000 0.966 24 N CB 0.100 38.609 38.487 0.037 0.000 1.293 24 N HN 0.645 nan 8.380 nan 0.000 0.491 25 N N 1.495 120.197 118.700 0.003 0.000 2.512 25 N HA -0.048 4.692 4.740 0.000 0.000 0.183 25 N C -0.142 175.399 175.510 0.052 0.000 1.073 25 N CA 0.329 53.393 53.050 0.023 0.000 0.911 25 N CB 0.035 38.528 38.487 0.009 0.000 0.964 25 N HN 0.557 nan 8.380 nan 0.000 0.447 26 D N 0.024 120.481 120.400 0.094 0.000 2.312 26 D HA -0.006 4.634 4.640 0.000 0.000 0.244 26 D C 1.347 177.701 176.300 0.091 0.000 1.328 26 D CA 0.252 54.328 54.000 0.127 0.000 0.965 26 D CB 0.556 41.507 40.800 0.252 0.000 1.140 26 D HN -0.078 nan 8.370 nan 0.000 0.523 27 E N -0.602 119.637 120.200 0.066 0.000 2.065 27 E HA 0.053 4.403 4.350 0.000 0.000 0.191 27 E C -0.051 176.572 176.600 0.038 0.000 0.960 27 E CA 0.440 56.866 56.400 0.043 0.000 0.824 27 E CB 0.060 29.778 29.700 0.030 0.000 0.793 27 E HN 0.544 nan 8.360 nan 0.000 0.459 28 N N 0.165 118.882 118.700 0.028 0.000 2.443 28 N HA 0.333 5.073 4.740 0.000 0.000 0.269 28 N C -1.463 174.033 175.510 -0.024 0.000 0.985 28 N CA -0.293 52.758 53.050 0.002 0.000 0.921 28 N CB 1.473 39.956 38.487 -0.007 0.000 1.195 28 N HN -0.006 nan 8.380 nan 0.000 0.492 29 S N 0.873 116.541 115.700 -0.052 0.000 2.639 29 S HA 0.106 4.576 4.470 0.000 0.000 0.319 29 S C -1.124 173.375 174.600 -0.169 0.000 0.991 29 S CA -0.898 57.203 58.200 -0.165 0.000 0.858 29 S CB 0.793 63.998 63.200 0.008 0.000 1.068 29 S HN 0.435 nan 8.310 nan 0.000 0.458 30 T N 3.574 117.967 114.554 -0.270 0.000 3.336 30 T HA 0.362 4.712 4.350 0.000 0.000 0.384 30 T C -0.853 173.740 174.700 -0.178 0.000 1.704 30 T CA -0.128 61.880 62.100 -0.154 0.000 1.334 30 T CB -0.657 68.144 68.868 -0.111 0.000 1.131 30 T HN 0.557 nan 8.240 nan 0.000 0.684 31 Y N 1.424 121.692 120.300 -0.053 0.000 2.309 31 Y HA 0.281 4.831 4.550 0.000 0.000 0.327 31 Y C 0.953 176.779 175.900 -0.124 0.000 1.172 31 Y CA -1.072 56.981 58.100 -0.079 0.000 1.280 31 Y CB 0.846 39.258 38.460 -0.081 0.000 1.234 31 Y HN 0.307 nan 8.280 nan 0.000 0.512 32 L N 5.596 126.843 121.223 0.040 0.000 2.928 32 L HA 0.205 4.545 4.340 0.000 0.000 0.236 32 L C -0.439 176.346 176.870 -0.141 0.000 1.290 32 L CA -0.241 54.568 54.840 -0.052 0.000 1.099 32 L CB -0.866 41.184 42.059 -0.016 0.000 1.437 32 L HN 0.627 nan 8.230 nan 0.000 0.493 33 I N 1.159 121.558 120.570 -0.286 0.000 3.435 33 I HA -0.247 3.924 4.170 0.000 0.000 0.354 33 I C 0.588 176.501 176.117 -0.340 0.000 1.211 33 I CA 1.205 62.229 61.300 -0.460 0.000 1.512 33 I CB -0.648 36.800 38.000 -0.920 0.000 1.295 33 I HN 0.530 nan 8.210 nan 0.000 0.472 34 Q N 4.928 124.724 119.800 -0.007 0.000 2.356 34 Q HA 0.559 4.899 4.340 0.000 0.000 0.270 34 Q C -1.119 175.068 176.000 0.311 0.000 1.058 34 Q CA -0.409 55.516 55.803 0.204 0.000 0.802 34 Q CB 2.293 31.173 28.738 0.237 0.000 1.303 34 Q HN 0.778 nan 8.270 nan 0.000 0.444 35 S N 1.966 117.894 115.700 0.380 0.000 2.709 35 S HA 0.878 5.348 4.470 0.000 0.000 0.302 35 S C -1.801 173.074 174.600 0.457 0.000 1.127 35 S CA -0.483 57.886 58.200 0.280 0.000 0.905 35 S CB 1.413 64.740 63.200 0.210 0.000 1.151 35 S HN 0.677 nan 8.310 nan 0.000 0.510 36 W N -0.724 120.639 121.300 0.106 0.000 3.399 36 W HA 0.542 5.202 4.660 0.000 0.000 0.313 36 W C -2.744 173.844 176.519 0.115 0.000 1.036 36 W CA -0.903 56.500 57.345 0.098 0.000 1.028 36 W CB -0.431 29.077 29.460 0.080 0.000 1.375 36 W HN 0.459 nan 8.180 nan 0.000 0.557 37 V N 2.934 123.023 119.914 0.291 0.000 2.850 37 V HA 0.710 4.830 4.120 0.000 0.000 0.315 37 V C -0.121 176.196 176.094 0.371 0.000 1.064 37 V CA -0.717 61.717 62.300 0.223 0.000 0.979 37 V CB 1.677 33.607 31.823 0.177 0.000 1.039 37 V HN 0.561 nan 8.190 nan 0.000 0.452 38 E N 1.645 122.049 120.200 0.340 0.000 2.314 38 E HA 0.440 4.790 4.350 0.000 0.000 0.272 38 E C -1.087 175.647 176.600 0.223 0.000 0.884 38 E CA -0.961 55.627 56.400 0.313 0.000 0.753 38 E CB 1.846 31.728 29.700 0.304 0.000 1.213 38 E HN 0.690 nan 8.360 nan 0.000 0.432 39 N N 1.329 120.044 118.700 0.025 0.000 2.262 39 N HA -0.012 4.728 4.740 0.000 0.000 0.260 39 N C 0.934 176.253 175.510 -0.318 0.000 1.305 39 N CA 0.311 53.032 53.050 -0.548 0.000 0.913 39 N CB -0.026 38.200 38.487 -0.435 0.000 1.116 39 N HN 0.622 nan 8.380 nan 0.000 0.512 40 A N -1.625 120.941 122.820 -0.424 0.000 2.259 40 A HA -0.102 4.218 4.320 0.000 0.000 0.212 40 A C 0.153 177.726 177.584 -0.018 0.000 1.178 40 A CA 1.230 53.195 52.037 -0.121 0.000 0.734 40 A CB -0.668 18.254 19.000 -0.132 0.000 0.774 40 A HN 0.692 nan 8.150 nan 0.000 0.481 41 D N -0.941 119.433 120.400 -0.044 0.000 2.571 41 D HA 0.275 4.915 4.640 0.000 0.000 0.239 41 D C 0.846 177.129 176.300 -0.029 0.000 1.267 41 D CA 0.419 54.401 54.000 -0.030 0.000 0.823 41 D CB -0.364 40.418 40.800 -0.029 0.000 1.056 41 D HN 0.419 nan 8.370 nan 0.000 0.494 42 G N 1.914 110.708 108.800 -0.010 0.000 2.386 42 G HA2 -0.196 3.764 3.960 0.000 0.000 0.295 42 G HA3 -0.196 3.764 3.960 0.000 0.000 0.295 42 G C 0.226 175.154 174.900 0.046 0.000 0.979 42 G CA 0.663 45.773 45.100 0.016 0.000 1.193 42 G HN 0.532 nan 8.290 nan 0.000 0.508 43 V N -1.439 118.507 119.914 0.052 0.000 2.459 43 V HA 0.681 4.801 4.120 0.000 0.000 0.295 43 V C 0.626 176.779 176.094 0.098 0.000 1.029 43 V CA -1.518 60.812 62.300 0.051 0.000 0.874 43 V CB 1.331 33.165 31.823 0.018 0.000 0.985 43 V HN 0.335 nan 8.190 nan 0.000 0.438 44 K N 4.988 125.441 120.400 0.087 0.000 2.046 44 K HA 0.078 4.398 4.320 0.000 0.000 0.248 44 K C -0.109 176.547 176.600 0.094 0.000 1.123 44 K CA 0.186 56.535 56.287 0.103 0.000 1.145 44 K CB -0.295 32.198 32.500 -0.012 0.000 1.028 44 K HN 0.807 nan 8.250 nan 0.000 0.354 45 D N 0.826 121.310 120.400 0.140 0.000 2.387 45 D HA 0.150 4.790 4.640 0.000 0.000 0.251 45 D C 0.927 177.298 176.300 0.118 0.000 1.141 45 D CA -0.196 53.883 54.000 0.133 0.000 0.987 45 D CB 1.536 42.465 40.800 0.216 0.000 1.116 45 D HN 0.451 nan 8.370 nan 0.000 0.491 46 G N 0.950 109.803 108.800 0.089 0.000 2.833 46 G HA2 -0.076 3.884 3.960 0.000 0.000 0.210 46 G HA3 -0.076 3.884 3.960 0.000 0.000 0.210 46 G C 1.518 176.448 174.900 0.050 0.000 1.139 46 G CA 0.056 45.196 45.100 0.067 0.000 0.771 46 G HN 0.405 nan 8.290 nan 0.000 0.535 47 R N 0.001 120.513 120.500 0.019 0.000 2.196 47 R HA -0.134 4.206 4.340 0.000 0.000 0.244 47 R C 0.256 176.607 176.300 0.085 0.000 1.121 47 R CA 1.424 57.480 56.100 -0.075 0.000 0.930 47 R CB -0.437 29.639 30.300 -0.373 0.000 0.890 47 R HN 0.394 nan 8.270 nan 0.000 0.435 48 F N -0.687 119.090 119.950 -0.290 0.000 2.469 48 F HA 0.389 4.916 4.527 0.000 0.000 0.332 48 F C -0.202 175.529 175.800 -0.115 0.000 1.103 48 F CA -1.531 56.304 58.000 -0.275 0.000 0.979 48 F CB 1.448 40.221 39.000 -0.377 0.000 1.137 48 F HN -0.106 nan 8.300 nan 0.000 0.463 49 I N 2.959 123.570 120.570 0.068 0.000 2.412 49 I HA 0.344 4.514 4.170 0.000 0.000 0.296 49 I C -0.498 175.652 176.117 0.054 0.000 0.987 49 I CA -0.603 60.739 61.300 0.069 0.000 1.180 49 I CB 1.886 39.914 38.000 0.046 0.000 1.340 49 I HN 0.181 nan 8.210 nan 0.000 0.455 50 V N 5.254 125.220 119.914 0.086 0.000 2.483 50 V HA 0.655 4.775 4.120 0.000 0.000 0.295 50 V C -0.187 175.942 176.094 0.059 0.000 1.035 50 V CA -0.229 62.114 62.300 0.072 0.000 0.896 50 V CB 1.862 33.749 31.823 0.106 0.000 0.986 50 V HN 0.802 nan 8.190 nan 0.000 0.447 51 T N 6.526 121.087 114.554 0.012 0.000 2.993 51 T HA 0.438 4.788 4.350 0.000 0.000 0.312 51 T C -2.940 171.699 174.700 -0.102 0.000 1.115 51 T CA -0.877 61.212 62.100 -0.018 0.000 1.027 51 T CB 2.497 71.356 68.868 -0.016 0.000 1.116 51 T HN 0.497 nan 8.240 nan 0.000 0.464 52 P HA 0.240 nan 4.420 nan 0.000 0.276 52 P C -2.110 175.216 177.300 0.043 0.000 1.230 52 P CA -1.384 61.667 63.100 -0.082 0.000 0.776 52 P CB 1.127 32.744 31.700 -0.138 0.000 0.888 53 P HA -0.006 nan 4.420 nan 0.000 0.216 53 P C 0.250 177.737 177.300 0.311 0.000 1.153 53 P CA 1.054 64.281 63.100 0.211 0.000 0.844 53 P CB 0.424 32.213 31.700 0.149 0.000 0.787 54 L N -0.307 121.101 121.223 0.308 0.000 2.441 54 L HA 0.398 4.738 4.340 0.000 0.000 0.270 54 L C -0.094 176.980 176.870 0.341 0.000 0.973 54 L CA -1.080 53.922 54.840 0.270 0.000 0.842 54 L CB 1.097 43.240 42.059 0.140 0.000 1.239 54 L HN -0.095 nan 8.230 nan 0.000 0.406 55 F N 2.701 122.688 119.950 0.062 0.000 3.162 55 F HA 1.018 5.545 4.527 0.000 0.000 0.171 55 F C -0.267 175.567 175.800 0.057 0.000 1.616 55 F CA -0.536 57.495 58.000 0.052 0.000 0.939 55 F CB 0.634 39.662 39.000 0.047 0.000 1.924 55 F HN 0.452 nan 8.300 nan 0.000 0.267 56 A N 0.998 123.876 122.820 0.097 0.000 2.530 56 A HA 0.642 4.962 4.320 0.000 0.000 0.297 56 A C -1.563 176.081 177.584 0.099 0.000 1.059 56 A CA -0.636 51.420 52.037 0.031 0.000 0.782 56 A CB 1.138 20.197 19.000 0.098 0.000 1.301 56 A HN 0.550 nan 8.150 nan 0.000 0.394 57 M N 3.867 123.489 119.600 0.037 0.000 2.007 57 M HA 0.325 4.806 4.480 0.000 0.000 0.285 57 M C 0.122 176.493 176.300 0.118 0.000 0.893 57 M CA -0.388 54.972 55.300 0.100 0.000 0.925 57 M CB 1.181 33.838 32.600 0.095 0.000 1.568 57 M HN 0.760 nan 8.290 nan 0.000 0.414 58 K N 0.936 121.389 120.400 0.089 0.000 2.099 58 K HA 0.227 4.547 4.320 0.000 0.000 0.203 58 K C 1.262 177.903 176.600 0.070 0.000 1.047 58 K CA 0.919 57.243 56.287 0.062 0.000 0.963 58 K CB 0.654 33.179 32.500 0.042 0.000 0.759 58 K HN 0.781 nan 8.250 nan 0.000 0.451 59 G N 0.777 109.620 108.800 0.072 0.000 3.175 59 G HA2 0.145 4.105 3.960 0.000 0.000 0.153 59 G HA3 0.145 4.105 3.960 0.000 0.000 0.153 59 G C -0.617 174.326 174.900 0.071 0.000 1.216 59 G CA -0.335 44.803 45.100 0.063 0.000 0.943 59 G HN 0.023 nan 8.290 nan 0.000 0.611 60 K N 0.841 121.273 120.400 0.054 0.000 3.129 60 K HA 0.193 4.513 4.320 0.000 0.000 0.241 60 K C 0.906 177.531 176.600 0.042 0.000 1.239 60 K CA -0.274 56.041 56.287 0.047 0.000 1.239 60 K CB -0.400 32.123 32.500 0.039 0.000 1.347 60 K HN 0.474 nan 8.250 nan 0.000 0.435 61 K N -0.010 120.420 120.400 0.050 0.000 2.918 61 K HA 0.129 4.449 4.320 0.000 0.000 0.318 61 K C -0.448 176.181 176.600 0.049 0.000 0.995 61 K CA -0.565 55.751 56.287 0.048 0.000 1.187 61 K CB 0.343 32.877 32.500 0.057 0.000 1.413 61 K HN 0.129 nan 8.250 nan 0.000 0.556 62 E N 0.394 120.626 120.200 0.053 0.000 2.675 62 E HA 0.118 4.468 4.350 0.000 0.000 0.388 62 E C -1.500 175.130 176.600 0.050 0.000 1.064 62 E CA -0.158 56.271 56.400 0.049 0.000 0.749 62 E CB -0.032 29.686 29.700 0.029 0.000 1.534 62 E HN 0.653 nan 8.360 nan 0.000 0.388 63 N N 0.605 119.355 118.700 0.084 0.000 2.235 63 N HA 0.174 4.914 4.740 0.000 0.000 0.231 63 N C -0.310 175.197 175.510 -0.005 0.000 1.330 63 N CA 1.018 54.100 53.050 0.055 0.000 0.898 63 N CB 0.682 39.244 38.487 0.125 0.000 1.151 63 N HN 0.451 nan 8.380 nan 0.000 0.472 64 T N -0.930 113.572 114.554 -0.087 0.000 2.812 64 T HA 0.471 4.821 4.350 0.000 0.000 0.282 64 T C -0.624 173.958 174.700 -0.197 0.000 0.990 64 T CA -0.827 61.211 62.100 -0.103 0.000 0.960 64 T CB 0.510 69.332 68.868 -0.078 0.000 0.948 64 T HN 0.177 nan 8.240 nan 0.000 0.438 65 L N 3.679 124.821 121.223 -0.135 0.000 2.317 65 L HA 0.689 5.029 4.340 0.000 0.000 0.281 65 L C 0.047 176.869 176.870 -0.079 0.000 1.024 65 L CA -1.072 53.681 54.840 -0.145 0.000 0.810 65 L CB 1.438 43.456 42.059 -0.067 0.000 1.240 65 L HN 0.659 nan 8.230 nan 0.000 0.427 66 R N 4.826 125.284 120.500 -0.071 0.000 2.628 66 R HA 0.561 4.901 4.340 0.000 0.000 0.288 66 R C -1.240 175.050 176.300 -0.015 0.000 0.980 66 R CA -0.719 55.361 56.100 -0.034 0.000 0.891 66 R CB 2.129 32.407 30.300 -0.036 0.000 1.188 66 R HN 0.494 nan 8.270 nan 0.000 0.450 67 I N 3.846 124.417 120.570 0.001 0.000 2.359 67 I HA 0.191 4.361 4.170 0.000 0.000 0.284 67 I C 1.112 177.179 176.117 -0.083 0.000 1.018 67 I CA -0.377 60.906 61.300 -0.029 0.000 1.173 67 I CB 1.178 39.163 38.000 -0.025 0.000 1.326 67 I HN 0.392 nan 8.210 nan 0.000 0.462 68 L N 4.033 125.198 121.223 -0.098 0.000 2.362 68 L HA 0.223 4.563 4.340 0.000 0.000 0.200 68 L C 0.077 176.771 176.870 -0.293 0.000 1.229 68 L CA 1.006 55.786 54.840 -0.101 0.000 2.770 68 L CB 0.139 42.172 42.059 -0.043 0.000 2.643 68 L HN 0.678 nan 8.230 nan 0.000 1.032 69 D N -3.091 117.169 120.400 -0.232 0.000 3.088 69 D HA 0.392 5.032 4.640 0.000 0.000 0.275 69 D C -1.294 174.960 176.300 -0.077 0.000 1.045 69 D CA 0.187 54.009 54.000 -0.297 0.000 0.729 69 D CB 0.602 41.269 40.800 -0.223 0.000 1.808 69 D HN 0.597 nan 8.370 nan 0.000 0.467 70 A N 1.245 124.048 122.820 -0.028 0.000 2.240 70 A HA 0.406 4.726 4.320 0.000 0.000 0.225 70 A C -0.347 177.237 177.584 0.000 0.000 2.778 70 A CA 0.308 52.346 52.037 0.000 0.000 1.834 70 A CB -0.959 18.045 19.000 0.006 0.000 0.363 70 A HN 0.728 nan 8.150 nan 0.000 0.767 71 T N -1.482 113.060 114.554 -0.020 0.000 2.932 71 T HA 0.495 4.845 4.350 0.000 0.000 0.289 71 T C 0.015 174.715 174.700 -0.001 0.000 1.039 71 T CA -0.884 61.210 62.100 -0.010 0.000 1.024 71 T CB 1.061 69.899 68.868 -0.050 0.000 1.090 71 T HN 0.311 nan 8.240 nan 0.000 0.496 72 N N 2.921 121.627 118.700 0.010 0.000 2.256 72 N HA -0.092 4.648 4.740 0.000 0.000 0.277 72 N C 0.291 175.809 175.510 0.014 0.000 1.362 72 N CA 0.083 53.143 53.050 0.017 0.000 0.861 72 N CB 0.146 38.643 38.487 0.017 0.000 1.136 72 N HN 0.628 nan 8.380 nan 0.000 0.492 73 N N 3.022 121.737 118.700 0.025 0.000 2.417 73 N HA -0.089 4.651 4.740 0.000 0.000 0.272 73 N C -0.366 175.156 175.510 0.021 0.000 1.304 73 N CA 0.205 53.267 53.050 0.020 0.000 0.906 73 N CB 0.499 39.024 38.487 0.063 0.000 1.135 73 N HN 0.606 nan 8.380 nan 0.000 0.483 74 Q N 1.672 121.475 119.800 0.005 0.000 2.110 74 Q HA 0.323 4.663 4.340 0.000 0.000 0.232 74 Q C -0.716 175.290 176.000 0.009 0.000 0.810 74 Q CA -0.136 55.673 55.803 0.011 0.000 1.083 74 Q CB 0.819 29.563 28.738 0.011 0.000 1.193 74 Q HN 0.595 nan 8.270 nan 0.000 0.471 75 L N 0.993 122.210 121.223 -0.010 0.000 2.330 75 L HA 0.531 4.871 4.340 0.000 0.000 0.271 75 L C -2.144 174.780 176.870 0.091 0.000 1.013 75 L CA -2.413 52.425 54.840 -0.003 0.000 0.816 75 L CB 0.922 42.879 42.059 -0.170 0.000 1.287 75 L HN -0.142 nan 8.230 nan 0.000 0.435 76 P HA -0.114 nan 4.420 nan 0.000 0.252 76 P C -0.103 177.276 177.300 0.131 0.000 1.136 76 P CA 0.376 63.535 63.100 0.098 0.000 0.778 76 P CB 0.254 32.007 31.700 0.089 0.000 0.722 77 Q N 2.149 122.002 119.800 0.088 0.000 2.472 77 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 77 Q C 1.130 177.144 176.000 0.024 0.000 0.958 77 Q CA 1.115 56.965 55.803 0.077 0.000 0.932 77 Q CB 0.071 28.844 28.738 0.058 0.000 1.007 77 Q HN 0.637 nan 8.270 nan 0.000 0.508 78 D N -0.323 120.076 120.400 -0.001 0.000 2.366 78 D HA -0.034 4.606 4.640 0.000 0.000 0.205 78 D C 0.712 176.949 176.300 -0.104 0.000 1.022 78 D CA 0.119 54.087 54.000 -0.053 0.000 0.868 78 D CB 0.376 41.144 40.800 -0.053 0.000 0.953 78 D HN 0.184 nan 8.370 nan 0.000 0.514 79 R N -0.278 120.177 120.500 -0.076 0.000 2.869 79 R HA 0.558 4.898 4.340 0.000 0.000 0.263 79 R C -0.713 175.556 176.300 -0.052 0.000 1.066 79 R CA -0.863 55.155 56.100 -0.137 0.000 0.960 79 R CB 1.231 31.447 30.300 -0.140 0.000 1.221 79 R HN -0.234 nan 8.270 nan 0.000 0.474 80 E N 0.715 120.862 120.200 -0.087 0.000 2.374 80 E HA 0.222 4.572 4.350 0.000 0.000 0.260 80 E C -0.389 176.348 176.600 0.229 0.000 1.101 80 E CA -0.281 56.175 56.400 0.093 0.000 0.907 80 E CB 1.514 31.258 29.700 0.075 0.000 1.014 80 E HN 0.423 nan 8.360 nan 0.000 0.427 81 S N 0.413 116.367 115.700 0.423 0.000 2.521 81 S HA 0.596 5.066 4.470 0.000 0.000 0.278 81 S C -0.839 173.999 174.600 0.397 0.000 1.140 81 S CA -0.707 57.740 58.200 0.411 0.000 1.028 81 S CB 0.577 64.044 63.200 0.446 0.000 1.203 81 S HN 0.397 nan 8.310 nan 0.000 0.491 82 L N 0.333 121.650 121.223 0.157 0.000 2.710 82 L HA 0.640 4.980 4.340 0.000 0.000 0.262 82 L C -2.108 174.546 176.870 -0.360 0.000 0.940 82 L CA -0.161 54.612 54.840 -0.112 0.000 0.944 82 L CB 0.273 41.967 42.059 -0.609 0.000 1.348 82 L HN 0.479 nan 8.230 nan 0.000 0.425 83 F N 2.746 122.536 119.950 -0.266 0.000 2.579 83 F HA 0.801 5.328 4.527 0.000 0.000 0.324 83 F C -0.970 174.611 175.800 -0.366 0.000 1.058 83 F CA 0.036 57.883 58.000 -0.255 0.000 0.944 83 F CB 2.139 40.895 39.000 -0.406 0.000 1.245 83 F HN 0.448 nan 8.300 nan 0.000 0.477 84 W N 3.341 124.675 121.300 0.056 0.000 2.538 84 W HA 0.527 5.187 4.660 0.000 0.000 0.322 84 W C -0.655 175.831 176.519 -0.055 0.000 1.028 84 W CA -0.740 56.593 57.345 -0.019 0.000 1.228 84 W CB 1.237 30.661 29.460 -0.060 0.000 1.356 84 W HN 0.021 nan 8.180 nan 0.000 0.452 85 M N 3.416 123.076 119.600 0.100 0.000 2.217 85 M HA 0.081 4.561 4.480 0.000 0.000 0.352 85 M C -0.623 175.587 176.300 -0.151 0.000 1.376 85 M CA 0.468 55.759 55.300 -0.016 0.000 1.107 85 M CB -0.030 32.559 32.600 -0.017 0.000 1.723 85 M HN 0.505 nan 8.290 nan 0.000 0.461 86 N N 2.863 121.306 118.700 -0.428 0.000 2.511 86 N HA 0.345 5.085 4.740 0.000 0.000 0.249 86 N C -1.140 174.001 175.510 -0.616 0.000 0.971 86 N CA -0.451 52.138 53.050 -0.769 0.000 0.938 86 N CB 1.561 38.832 38.487 -2.027 0.000 1.131 86 N HN 0.297 nan 8.380 nan 0.000 0.505 87 V N 2.640 122.360 119.914 -0.323 0.000 2.288 87 V HA 0.201 4.321 4.120 0.000 0.000 0.266 87 V C 0.282 176.310 176.094 -0.111 0.000 1.048 87 V CA -0.614 61.594 62.300 -0.153 0.000 0.842 87 V CB 0.199 31.982 31.823 -0.068 0.000 1.064 87 V HN 0.530 nan 8.190 nan 0.000 0.472 88 K N 3.682 124.060 120.400 -0.038 0.000 2.276 88 K HA 0.612 4.932 4.320 0.000 0.000 0.285 88 K C 0.257 176.876 176.600 0.032 0.000 1.062 88 K CA -0.207 56.123 56.287 0.072 0.000 0.918 88 K CB 0.897 33.569 32.500 0.287 0.000 1.055 88 K HN 0.740 nan 8.250 nan 0.000 0.477 89 A N 6.453 129.271 122.820 -0.004 0.000 2.391 89 A HA 0.300 4.620 4.320 0.000 0.000 0.316 89 A C -0.108 177.539 177.584 0.104 0.000 1.381 89 A CA -0.621 51.396 52.037 -0.033 0.000 0.998 89 A CB -0.188 18.692 19.000 -0.200 0.000 1.147 89 A HN 0.804 nan 8.150 nan 0.000 0.545 90 I N 4.926 125.573 120.570 0.128 0.000 2.575 90 I HA 0.270 4.440 4.170 0.000 0.000 0.285 90 I C -1.839 174.398 176.117 0.201 0.000 1.085 90 I CA -1.422 59.958 61.300 0.132 0.000 1.403 90 I CB 1.945 39.985 38.000 0.067 0.000 1.409 90 I HN 0.492 nan 8.210 nan 0.000 0.557 91 P HA 0.292 nan 4.420 nan 0.000 0.295 91 P C -0.945 176.311 177.300 -0.073 0.000 1.319 91 P CA -0.523 62.566 63.100 -0.018 0.000 0.940 91 P CB 2.198 33.921 31.700 0.037 0.000 1.192 92 S N 0.665 116.276 115.700 -0.149 0.000 2.652 92 S HA 0.407 4.877 4.470 0.000 0.000 0.267 92 S C 0.792 175.357 174.600 -0.058 0.000 1.201 92 S CA -0.616 57.530 58.200 -0.090 0.000 0.996 92 S CB -0.084 63.046 63.200 -0.116 0.000 1.054 92 S HN 0.396 nan 8.310 nan 0.000 0.561 93 M N 3.485 123.058 119.600 -0.044 0.000 3.011 93 M HA 0.071 4.551 4.480 0.000 0.000 0.292 93 M C -0.363 175.919 176.300 -0.031 0.000 1.440 93 M CA -0.119 55.163 55.300 -0.031 0.000 1.552 93 M CB -0.845 31.741 32.600 -0.023 0.000 1.187 93 M HN 0.593 nan 8.290 nan 0.000 0.520 94 D N 1.845 122.227 120.400 -0.031 0.000 2.518 94 D HA -0.112 4.528 4.640 0.000 0.000 0.270 94 D C 0.460 176.748 176.300 -0.020 0.000 1.338 94 D CA 0.149 54.133 54.000 -0.027 0.000 0.983 94 D CB 0.588 41.373 40.800 -0.024 0.000 1.126 94 D HN 0.207 nan 8.370 nan 0.000 0.543 95 K N 1.121 121.510 120.400 -0.020 0.000 2.589 95 K HA -0.072 4.248 4.320 0.000 0.000 0.195 95 K C 1.338 177.930 176.600 -0.012 0.000 1.040 95 K CA 0.229 56.507 56.287 -0.015 0.000 0.950 95 K CB -0.160 32.331 32.500 -0.015 0.000 0.781 95 K HN 0.250 nan 8.250 nan 0.000 0.486 96 S N 1.126 116.819 115.700 -0.012 0.000 2.894 96 S HA -0.036 4.434 4.470 0.000 0.000 0.231 96 S C -0.210 174.385 174.600 -0.008 0.000 0.971 96 S CA 0.345 58.539 58.200 -0.010 0.000 1.005 96 S CB -0.616 62.578 63.200 -0.011 0.000 0.799 96 S HN 0.407 nan 8.310 nan 0.000 0.527 101 N N 0.983 119.682 118.700 -0.002 0.000 5.245 101 N HA -0.072 4.668 4.740 0.000 0.000 0.295 101 N C -1.495 174.014 175.510 -0.001 0.000 0.767 101 N CA 0.407 53.456 53.050 -0.002 0.000 0.777 101 N CB -0.059 38.427 38.487 -0.001 0.000 1.749 101 N HN 0.545 nan 8.380 nan 0.000 0.694 102 T N -1.422 113.132 114.554 -0.001 0.000 2.887 102 T HA 0.750 5.100 4.350 0.000 0.000 0.292 102 T C -0.889 173.812 174.700 0.001 0.000 1.087 102 T CA -0.875 61.225 62.100 0.000 0.000 1.009 102 T CB 2.312 71.179 68.868 -0.000 0.000 1.203 102 T HN 0.196 nan 8.240 nan 0.000 0.518 103 L N 1.590 122.815 121.223 0.002 0.000 2.401 103 L HA 0.470 4.810 4.340 0.000 0.000 0.263 103 L C -0.146 176.727 176.870 0.006 0.000 1.004 103 L CA -0.466 54.376 54.840 0.004 0.000 0.881 103 L CB 1.316 43.378 42.059 0.005 0.000 1.219 103 L HN 0.895 nan 8.230 nan 0.000 0.441 104 Q N 4.815 124.619 119.800 0.007 0.000 2.294 104 Q HA 0.564 4.904 4.340 0.000 0.000 0.257 104 Q C -1.392 174.617 176.000 0.015 0.000 0.955 104 Q CA -0.459 55.350 55.803 0.010 0.000 0.936 104 Q CB 0.840 29.582 28.738 0.007 0.000 1.188 104 Q HN 0.819 nan 8.270 nan 0.000 0.420 105 L N 2.324 123.559 121.223 0.021 0.000 2.347 105 L HA 0.984 5.324 4.340 0.000 0.000 0.268 105 L C -0.609 176.283 176.870 0.038 0.000 1.019 105 L CA -1.222 53.634 54.840 0.026 0.000 0.806 105 L CB 1.622 43.696 42.059 0.025 0.000 1.339 105 L HN 0.701 nan 8.230 nan 0.000 0.463 106 A N 0.959 123.805 122.820 0.045 0.000 2.511 106 A HA 0.557 4.877 4.320 0.000 0.000 0.292 106 A C -1.216 176.400 177.584 0.054 0.000 1.045 106 A CA -0.446 51.627 52.037 0.060 0.000 0.870 106 A CB 0.607 19.645 19.000 0.064 0.000 1.361 106 A HN 0.387 nan 8.150 nan 0.000 0.396 107 I N 3.155 123.753 120.570 0.048 0.000 2.416 107 I HA 0.357 4.527 4.170 0.000 0.000 0.288 107 I C 0.145 176.271 176.117 0.014 0.000 1.051 107 I CA -0.115 61.199 61.300 0.023 0.000 1.375 107 I CB 0.282 38.287 38.000 0.007 0.000 1.407 107 I HN 0.492 nan 8.210 nan 0.000 0.516 108 I N 4.604 125.179 120.570 0.009 0.000 2.603 108 I HA 0.327 4.497 4.170 0.000 0.000 0.300 108 I C 0.133 176.228 176.117 -0.038 0.000 1.017 108 I CA -0.387 60.907 61.300 -0.009 0.000 1.098 108 I CB 2.053 40.065 38.000 0.019 0.000 1.279 108 I HN 0.431 nan 8.210 nan 0.000 0.437 109 S N 4.895 120.556 115.700 -0.065 0.000 2.456 109 S HA 0.534 5.004 4.470 0.000 0.000 0.316 109 S C -0.585 173.973 174.600 -0.071 0.000 1.089 109 S CA -0.647 57.520 58.200 -0.054 0.000 1.101 109 S CB 1.204 64.375 63.200 -0.048 0.000 0.995 109 S HN 0.521 nan 8.310 nan 0.000 0.468 110 R N 3.696 124.182 120.500 -0.025 0.000 2.502 110 R HA 0.589 4.929 4.340 0.000 0.000 0.298 110 R C -1.112 175.297 176.300 0.181 0.000 1.018 110 R CA -0.552 55.568 56.100 0.033 0.000 0.899 110 R CB 0.501 30.794 30.300 -0.012 0.000 1.181 110 R HN 0.781 nan 8.270 nan 0.000 0.444 111 I N -0.221 120.451 120.570 0.171 0.000 2.797 111 I HA 0.558 4.728 4.170 0.000 0.000 0.307 111 I C -0.751 175.298 176.117 -0.113 0.000 1.033 111 I CA -1.287 60.066 61.300 0.089 0.000 1.071 111 I CB 2.036 40.020 38.000 -0.027 0.000 1.255 111 I HN 0.374 nan 8.210 nan 0.000 0.445 112 K N 3.263 123.368 120.400 -0.492 0.000 2.416 112 K HA 0.301 4.621 4.320 0.000 0.000 0.283 112 K C -0.930 175.294 176.600 -0.627 0.000 1.037 112 K CA -0.334 55.368 56.287 -0.975 0.000 0.995 112 K CB 0.651 32.428 32.500 -1.205 0.000 0.938 112 K HN 0.351 nan 8.250 nan 0.000 0.475 113 L N 5.552 126.515 121.223 -0.433 0.000 2.277 113 L HA 0.234 4.574 4.340 0.000 0.000 0.284 113 L C -1.376 175.596 176.870 0.171 0.000 1.028 113 L CA -0.274 54.530 54.840 -0.060 0.000 0.835 113 L CB 0.059 42.196 42.059 0.130 0.000 1.215 113 L HN 0.595 nan 8.230 nan 0.000 0.425 114 Y N 5.455 125.810 120.300 0.091 0.000 2.595 114 Y HA 0.114 4.664 4.550 0.000 0.000 0.336 114 Y C -0.250 175.834 175.900 0.307 0.000 0.996 114 Y CA -1.147 57.046 58.100 0.155 0.000 1.260 114 Y CB 0.824 39.336 38.460 0.087 0.000 1.108 114 Y HN 0.523 nan 8.280 nan 0.000 0.509 115 Y N 5.201 125.772 120.300 0.452 0.000 2.620 115 Y HA 0.105 4.655 4.550 0.000 0.000 0.330 115 Y C -0.203 175.892 175.900 0.325 0.000 1.186 115 Y CA -0.250 58.121 58.100 0.452 0.000 1.467 115 Y CB 0.397 39.120 38.460 0.439 0.000 1.262 115 Y HN 0.495 nan 8.280 nan 0.000 0.550 116 R N 8.969 129.196 120.500 -0.456 0.000 2.467 116 R HA 0.358 4.698 4.340 0.000 0.000 0.299 116 R C -2.956 173.099 176.300 -0.409 0.000 1.120 116 R CA -2.301 53.618 56.100 -0.302 0.000 0.940 116 R CB 1.099 31.390 30.300 -0.015 0.000 1.161 116 R HN 0.461 nan 8.270 nan 0.000 0.506 117 P HA -0.016 nan 4.420 nan 0.000 0.264 117 P C -0.501 176.747 177.300 -0.086 0.000 1.193 117 P CA 0.155 63.152 63.100 -0.172 0.000 0.763 117 P CB 0.949 32.623 31.700 -0.043 0.000 0.810 118 A N 3.951 126.736 122.820 -0.059 0.000 2.386 118 A HA 0.201 4.521 4.320 0.000 0.000 0.248 118 A C 0.782 178.357 177.584 -0.016 0.000 1.082 118 A CA -0.121 51.896 52.037 -0.033 0.000 0.789 118 A CB -0.345 18.637 19.000 -0.030 0.000 1.025 118 A HN 0.631 nan 8.150 nan 0.000 0.490 119 K N -0.738 119.658 120.400 -0.007 0.000 3.299 119 K HA -0.120 4.200 4.320 0.000 0.000 0.284 119 K C -0.433 176.162 176.600 -0.008 0.000 1.235 119 K CA 0.296 56.581 56.287 -0.004 0.000 0.833 119 K CB -1.756 30.741 32.500 -0.004 0.000 1.330 119 K HN 0.669 nan 8.250 nan 0.000 0.510 120 L N 0.092 121.313 121.223 -0.002 0.000 2.483 120 L HA 0.016 4.356 4.340 0.000 0.000 0.275 120 L C 1.878 178.739 176.870 -0.014 0.000 1.220 120 L CA 0.802 55.626 54.840 -0.026 0.000 0.833 120 L CB 0.600 42.642 42.059 -0.027 0.000 1.102 120 L HN 0.362 nan 8.230 nan 0.000 0.490 121 A N 3.642 126.434 122.820 -0.047 0.000 1.929 121 A HA -0.006 4.314 4.320 0.000 0.000 0.216 121 A C 0.480 178.063 177.584 -0.002 0.000 1.176 121 A CA 0.971 52.990 52.037 -0.028 0.000 0.628 121 A CB -0.055 18.917 19.000 -0.047 0.000 0.816 121 A HN 0.481 nan 8.150 nan 0.000 0.444 122 L N 0.051 121.280 121.223 0.009 0.000 2.342 122 L HA 0.579 4.919 4.340 0.000 0.000 0.271 122 L C -2.648 174.323 176.870 0.168 0.000 1.008 122 L CA -2.270 52.610 54.840 0.067 0.000 0.818 122 L CB 2.065 44.153 42.059 0.048 0.000 1.296 122 L HN -0.061 nan 8.230 nan 0.000 0.427 123 P HA 0.333 nan 4.420 nan 0.000 0.285 123 P C -2.431 174.920 177.300 0.085 0.000 1.259 123 P CA -1.608 61.556 63.100 0.106 0.000 0.794 123 P CB 0.640 32.370 31.700 0.050 0.000 0.940 124 P HA -0.209 nan 4.420 nan 0.000 0.217 124 P C 0.936 178.128 177.300 -0.181 0.000 1.148 124 P CA 1.520 64.387 63.100 -0.388 0.000 0.828 124 P CB -0.080 31.248 31.700 -0.620 0.000 0.783 125 D N -0.121 120.230 120.400 -0.080 0.000 2.219 125 D HA -0.175 4.465 4.640 0.000 0.000 0.205 125 D C 1.341 177.643 176.300 0.002 0.000 0.970 125 D CA 0.810 54.793 54.000 -0.029 0.000 0.851 125 D CB -0.673 40.127 40.800 0.001 0.000 0.943 125 D HN 0.255 nan 8.370 nan 0.000 0.488 126 Q N -0.400 119.412 119.800 0.020 0.000 2.341 126 Q HA 0.483 4.823 4.340 0.000 0.000 0.325 126 Q C 0.447 176.485 176.000 0.064 0.000 0.920 126 Q CA -0.264 55.564 55.803 0.041 0.000 1.065 126 Q CB 0.554 29.316 28.738 0.040 0.000 1.218 126 Q HN 0.276 nan 8.270 nan 0.000 0.434 127 A N -0.848 122.014 122.820 0.070 0.000 2.229 127 A HA 0.384 4.704 4.320 0.000 0.000 0.211 127 A C 1.711 179.349 177.584 0.090 0.000 1.193 127 A CA 0.682 52.782 52.037 0.105 0.000 0.879 127 A CB 0.233 19.351 19.000 0.197 0.000 0.911 127 A HN 0.449 nan 8.150 nan 0.000 0.492 128 A N 0.575 123.450 122.820 0.092 0.000 2.169 128 A HA 0.092 4.412 4.320 0.000 0.000 0.212 128 A C 1.453 179.164 177.584 0.212 0.000 1.153 128 A CA 1.255 53.382 52.037 0.149 0.000 0.756 128 A CB -0.264 18.818 19.000 0.137 0.000 0.813 128 A HN 0.571 nan 8.150 nan 0.000 0.471 129 E N -0.452 119.835 120.200 0.145 0.000 2.476 129 E HA 0.048 4.398 4.350 0.000 0.000 0.199 129 E C 1.226 177.903 176.600 0.129 0.000 1.021 129 E CA -0.019 56.480 56.400 0.165 0.000 0.907 129 E CB 0.147 29.908 29.700 0.102 0.000 0.974 129 E HN 0.152 nan 8.360 nan 0.000 0.489 130 K N 0.934 121.384 120.400 0.082 0.000 2.211 130 K HA 0.027 4.347 4.320 0.000 0.000 0.203 130 K C 0.972 177.575 176.600 0.005 0.000 1.050 130 K CA 0.219 56.530 56.287 0.039 0.000 0.945 130 K CB -0.456 32.057 32.500 0.022 0.000 0.732 130 K HN 0.266 nan 8.250 nan 0.000 0.451 131 L N 1.988 123.200 121.223 -0.019 0.000 2.453 131 L HA 0.072 4.412 4.340 0.000 0.000 0.272 131 L C -0.564 176.212 176.870 -0.156 0.000 1.182 131 L CA -0.090 54.651 54.840 -0.164 0.000 0.858 131 L CB 0.399 42.281 42.059 -0.294 0.000 1.120 131 L HN 0.015 nan 8.230 nan 0.000 0.474 132 R N 3.609 123.985 120.500 -0.207 0.000 2.837 132 R HA 0.613 4.953 4.340 0.000 0.000 0.271 132 R C -1.043 175.153 176.300 -0.174 0.000 0.993 132 R CA -0.505 55.574 56.100 -0.035 0.000 0.931 132 R CB 1.259 31.541 30.300 -0.030 0.000 1.206 132 R HN 0.463 nan 8.270 nan 0.000 0.474 133 F N 0.324 120.238 119.950 -0.060 0.000 2.929 133 F HA 0.585 5.112 4.527 0.000 0.000 0.150 133 F C 0.343 176.121 175.800 -0.036 0.000 1.482 133 F CA -0.558 57.406 58.000 -0.060 0.000 0.962 133 F CB 0.542 39.507 39.000 -0.059 0.000 2.000 133 F HN 0.192 nan 8.300 nan 0.000 0.408 134 R N -0.318 120.310 120.500 0.215 0.000 2.069 134 R HA 0.151 4.491 4.340 0.000 0.000 0.176 134 R C -0.639 175.708 176.300 0.078 0.000 1.000 134 R CA 0.039 56.200 56.100 0.101 0.000 0.716 134 R CB -0.479 29.855 30.300 0.057 0.000 1.441 134 R HN 0.560 nan 8.270 nan 0.000 0.287 135 R N 0.987 121.524 120.500 0.062 0.000 4.712 135 R HA -0.094 4.246 4.340 0.000 0.000 0.137 135 R C -0.253 176.065 176.300 0.029 0.000 0.264 135 R CA 1.727 57.846 56.100 0.033 0.000 0.887 135 R CB -1.488 28.821 30.300 0.015 0.000 1.016 135 R HN 0.383 nan 8.270 nan 0.000 0.307 136 S N 0.210 115.927 115.700 0.029 0.000 2.713 136 S HA 0.677 5.147 4.470 0.000 0.000 0.283 136 S C 1.398 176.007 174.600 0.016 0.000 1.161 136 S CA -0.237 57.976 58.200 0.021 0.000 0.999 136 S CB 2.157 65.371 63.200 0.022 0.000 1.039 136 S HN 0.942 nan 8.310 nan 0.000 0.548 137 A N 0.767 123.595 122.820 0.012 0.000 2.276 137 A HA 0.147 4.467 4.320 0.000 0.000 0.212 137 A C 0.998 178.589 177.584 0.011 0.000 1.230 137 A CA 0.488 52.531 52.037 0.010 0.000 0.844 137 A CB -0.955 18.049 19.000 0.007 0.000 0.860 137 A HN 0.847 nan 8.150 nan 0.000 0.486 138 N N -3.628 115.081 118.700 0.014 0.000 1.941 138 N HA 0.148 4.888 4.740 0.000 0.000 0.229 138 N C -0.483 175.038 175.510 0.019 0.000 1.397 138 N CA 0.420 53.478 53.050 0.014 0.000 0.824 138 N CB 0.607 39.102 38.487 0.012 0.000 1.083 138 N HN -0.068 nan 8.380 nan 0.000 0.488 139 S N 0.317 116.031 115.700 0.023 0.000 2.584 139 S HA 0.271 4.741 4.470 0.000 0.000 0.280 139 S C -1.724 172.902 174.600 0.044 0.000 1.162 139 S CA -0.816 57.403 58.200 0.032 0.000 0.951 139 S CB 1.261 64.478 63.200 0.027 0.000 1.108 139 S HN 0.318 nan 8.310 nan 0.000 0.464 140 L N 4.117 125.377 121.223 0.062 0.000 2.600 140 L HA 0.298 4.638 4.340 0.000 0.000 0.278 140 L C 0.012 176.954 176.870 0.121 0.000 1.139 140 L CA 1.048 55.954 54.840 0.109 0.000 0.933 140 L CB -0.239 41.896 42.059 0.128 0.000 1.266 140 L HN 0.612 nan 8.230 nan 0.000 0.471 141 T N 6.546 121.160 114.554 0.099 0.000 2.728 141 T HA 0.370 4.720 4.350 0.000 0.000 0.296 141 T C -0.139 174.535 174.700 -0.044 0.000 0.940 141 T CA -0.387 61.732 62.100 0.032 0.000 1.013 141 T CB 0.345 69.219 68.868 0.010 0.000 0.912 141 T HN 0.226 nan 8.240 nan 0.000 0.484 142 L N 4.995 126.146 121.223 -0.120 0.000 2.325 142 L HA 0.423 4.763 4.340 0.000 0.000 0.284 142 L C 0.056 176.778 176.870 -0.247 0.000 1.089 142 L CA -0.304 54.340 54.840 -0.326 0.000 0.836 142 L CB -0.075 41.811 42.059 -0.289 0.000 1.184 142 L HN 0.575 nan 8.230 nan 0.000 0.444 143 I N 3.363 123.766 120.570 -0.280 0.000 2.354 143 I HA 0.455 4.625 4.170 0.000 0.000 0.292 143 I C -0.371 175.627 176.117 -0.198 0.000 0.989 143 I CA -0.180 61.009 61.300 -0.185 0.000 1.188 143 I CB 1.332 39.258 38.000 -0.124 0.000 1.342 143 I HN 0.636 nan 8.210 nan 0.000 0.457 144 N N 8.131 126.735 118.700 -0.161 0.000 2.524 144 N HA 0.565 5.305 4.740 0.000 0.000 0.261 144 N C -2.275 173.159 175.510 -0.127 0.000 0.998 144 N CA -1.754 51.208 53.050 -0.148 0.000 0.915 144 N CB 1.849 40.242 38.487 -0.157 0.000 1.187 144 N HN 0.384 nan 8.380 nan 0.000 0.507 145 P HA 0.009 nan 4.420 nan 0.000 0.245 145 P C 0.376 177.613 177.300 -0.105 0.000 1.206 145 P CA 0.390 63.435 63.100 -0.092 0.000 0.781 145 P CB 0.128 31.789 31.700 -0.066 0.000 0.994 146 T N 0.271 114.757 114.554 -0.113 0.000 2.849 146 T HA 0.257 4.607 4.350 0.000 0.000 0.284 146 T C -1.625 172.927 174.700 -0.247 0.000 1.004 146 T CA -1.967 60.047 62.100 -0.143 0.000 1.021 146 T CB 0.927 69.767 68.868 -0.047 0.000 1.013 146 T HN -0.136 nan 8.240 nan 0.000 0.527 147 P HA 0.057 nan 4.420 nan 0.000 0.231 147 P C -0.182 176.806 177.300 -0.521 0.000 1.168 147 P CA 0.544 63.356 63.100 -0.479 0.000 0.779 147 P CB -0.137 31.219 31.700 -0.573 0.000 0.844 148 Y N -0.890 119.307 120.300 -0.170 0.000 2.309 148 Y HA 0.197 4.747 4.550 0.000 0.000 0.327 148 Y C 1.210 176.935 175.900 -0.291 0.000 1.172 148 Y CA -0.983 56.998 58.100 -0.198 0.000 1.280 148 Y CB -0.030 38.360 38.460 -0.117 0.000 1.234 148 Y HN -0.162 nan 8.280 nan 0.000 0.512 149 Y N 2.402 122.555 120.300 -0.244 0.000 2.480 149 Y HA 0.175 4.725 4.550 0.000 0.000 0.338 149 Y C -0.026 175.808 175.900 -0.109 0.000 1.220 149 Y CA 0.271 58.181 58.100 -0.317 0.000 1.430 149 Y CB 0.411 38.389 38.460 -0.804 0.000 1.311 149 Y HN 0.364 nan 8.280 nan 0.000 0.575 150 L N 3.578 124.880 121.223 0.132 0.000 2.415 150 L HA 0.249 4.589 4.340 0.000 0.000 0.268 150 L C -0.619 176.338 176.870 0.145 0.000 0.984 150 L CA -0.459 54.449 54.840 0.113 0.000 0.853 150 L CB 1.576 43.655 42.059 0.034 0.000 1.215 150 L HN 0.605 nan 8.230 nan 0.000 0.419 151 T N 2.867 117.523 114.554 0.169 0.000 3.176 151 T HA 0.184 4.534 4.350 0.000 0.000 0.301 151 T C 0.276 175.056 174.700 0.132 0.000 1.115 151 T CA -0.198 61.995 62.100 0.156 0.000 1.027 151 T CB 0.196 69.156 68.868 0.154 0.000 1.063 151 T HN 0.135 nan 8.240 nan 0.000 0.669 152 V N 4.122 124.107 119.914 0.118 0.000 2.427 152 V HA 0.335 4.455 4.120 0.000 0.000 0.268 152 V C 0.870 177.050 176.094 0.143 0.000 1.046 152 V CA -0.167 62.216 62.300 0.138 0.000 0.970 152 V CB 0.980 32.850 31.823 0.078 0.000 1.001 152 V HN 0.766 nan 8.190 nan 0.000 0.476 153 T N 3.107 117.759 114.554 0.162 0.000 2.883 153 T HA 0.377 4.727 4.350 0.000 0.000 0.284 153 T C -0.293 174.491 174.700 0.139 0.000 1.041 153 T CA -0.537 61.641 62.100 0.130 0.000 1.007 153 T CB 0.978 69.906 68.868 0.100 0.000 1.220 153 T HN 0.842 nan 8.240 nan 0.000 0.552 154 E N 0.891 121.152 120.200 0.103 0.000 2.216 154 E HA -0.226 4.124 4.350 0.000 0.000 0.162 154 E C -0.791 175.878 176.600 0.116 0.000 1.642 154 E CA 0.289 56.742 56.400 0.089 0.000 0.599 154 E CB -1.359 28.381 29.700 0.067 0.000 1.045 154 E HN 0.469 nan 8.360 nan 0.000 0.308 155 L N 0.983 122.279 121.223 0.121 0.000 2.406 155 L HA 0.591 4.931 4.340 0.000 0.000 0.272 155 L C -0.407 176.515 176.870 0.088 0.000 0.980 155 L CA -0.497 54.431 54.840 0.146 0.000 0.831 155 L CB 1.551 43.736 42.059 0.210 0.000 1.253 155 L HN 0.067 nan 8.230 nan 0.000 0.406 156 N N 4.203 122.938 118.700 0.059 0.000 2.581 156 N HA 0.236 4.976 4.740 0.000 0.000 0.274 156 N C -0.346 175.166 175.510 0.003 0.000 1.629 156 N CA 0.268 53.330 53.050 0.020 0.000 0.884 156 N CB 1.501 40.005 38.487 0.029 0.000 1.423 156 N HN 0.974 nan 8.380 nan 0.000 0.507 157 A N 0.442 123.246 122.820 -0.027 0.000 1.716 157 A HA 0.027 4.347 4.320 0.000 0.000 0.234 157 A C 1.715 179.287 177.584 -0.020 0.000 1.206 157 A CA 1.726 53.740 52.037 -0.037 0.000 0.747 157 A CB -1.631 17.346 19.000 -0.039 0.000 1.176 157 A HN 1.074 nan 8.150 nan 0.000 0.274 158 G N 1.302 110.091 108.800 -0.018 0.000 4.608 158 G HA2 -0.424 3.536 3.960 0.000 0.000 0.352 158 G HA3 -0.424 3.536 3.960 0.000 0.000 0.352 158 G C 1.649 176.547 174.900 -0.004 0.000 1.395 158 G CA 2.359 47.453 45.100 -0.011 0.000 1.148 158 G HN 2.304 nan 8.290 nan 0.000 0.804 159 T N -1.661 112.892 114.554 -0.002 0.000 3.114 159 T HA 0.388 4.738 4.350 0.000 0.000 0.240 159 T C 1.257 175.961 174.700 0.006 0.000 0.983 159 T CA 0.557 62.659 62.100 0.002 0.000 1.151 159 T CB 0.247 69.115 68.868 0.002 0.000 0.974 159 T HN 0.552 nan 8.240 nan 0.000 0.442 160 R N 1.432 121.936 120.500 0.006 0.000 2.537 160 R HA 0.406 4.746 4.340 0.000 0.000 0.280 160 R C -0.767 175.543 176.300 0.016 0.000 1.058 160 R CA -0.151 55.956 56.100 0.010 0.000 1.057 160 R CB 0.937 31.243 30.300 0.010 0.000 0.973 160 R HN 0.226 nan 8.270 nan 0.000 0.438 161 V N 6.792 126.718 119.914 0.021 0.000 2.334 161 V HA 0.207 4.327 4.120 0.000 0.000 0.267 161 V C 0.230 176.345 176.094 0.034 0.000 1.040 161 V CA -0.370 61.948 62.300 0.029 0.000 0.866 161 V CB 0.339 32.179 31.823 0.029 0.000 1.019 161 V HN 0.573 nan 8.190 nan 0.000 0.468 162 L N 4.549 125.795 121.223 0.039 0.000 2.475 162 L HA 0.420 4.760 4.340 0.000 0.000 0.250 162 L C 0.911 177.814 176.870 0.054 0.000 1.224 162 L CA -0.219 54.649 54.840 0.047 0.000 0.821 162 L CB 0.307 42.400 42.059 0.057 0.000 1.141 162 L HN 0.561 nan 8.230 nan 0.000 0.494 163 E N 0.559 120.793 120.200 0.057 0.000 2.318 163 E HA 0.146 4.496 4.350 0.000 0.000 0.265 163 E C -0.700 175.943 176.600 0.071 0.000 1.069 163 E CA -0.590 55.844 56.400 0.057 0.000 0.893 163 E CB 0.956 30.686 29.700 0.050 0.000 1.076 163 E HN 0.451 nan 8.360 nan 0.000 0.414 164 N N 0.101 118.843 118.700 0.070 0.000 2.381 164 N HA 0.379 5.119 4.740 0.000 0.000 0.254 164 N C -0.732 174.827 175.510 0.081 0.000 1.264 164 N CA -0.016 53.083 53.050 0.083 0.000 0.942 164 N CB 1.266 39.803 38.487 0.083 0.000 1.190 164 N HN 0.424 nan 8.380 nan 0.000 0.495 165 A N 0.333 123.206 122.820 0.088 0.000 2.549 165 A HA 0.529 4.849 4.320 0.000 0.000 0.297 165 A C -1.483 176.160 177.584 0.098 0.000 1.061 165 A CA -0.613 51.472 52.037 0.080 0.000 0.690 165 A CB 1.219 20.252 19.000 0.055 0.000 1.287 165 A HN 0.507 nan 8.150 nan 0.000 0.402 166 L N 2.573 123.865 121.223 0.115 0.000 2.356 166 L HA 0.601 4.941 4.340 0.000 0.000 0.264 166 L C -1.141 175.828 176.870 0.165 0.000 1.029 166 L CA -0.281 54.660 54.840 0.169 0.000 0.897 166 L CB 1.181 43.360 42.059 0.199 0.000 1.256 166 L HN 0.413 nan 8.230 nan 0.000 0.444 167 V N 6.572 126.551 119.914 0.108 0.000 2.389 167 V HA 0.386 4.506 4.120 0.000 0.000 0.264 167 V C -1.758 174.322 176.094 -0.024 0.000 1.049 167 V CA -1.340 60.973 62.300 0.021 0.000 0.932 167 V CB 0.190 31.973 31.823 -0.067 0.000 1.011 167 V HN 0.621 nan 8.190 nan 0.000 0.475 168 P HA 0.221 nan 4.420 nan 0.000 0.272 168 P C -2.788 174.224 177.300 -0.479 0.000 1.240 168 P CA -2.086 60.768 63.100 -0.410 0.000 0.791 168 P CB -0.201 31.398 31.700 -0.169 0.000 0.978 169 P HA 0.186 nan 4.420 nan 0.000 0.267 169 P C 0.188 177.315 177.300 -0.287 0.000 1.328 169 P CA 0.624 63.434 63.100 -0.482 0.000 0.990 169 P CB -0.425 30.956 31.700 -0.530 0.000 1.168 170 M N 0.808 120.275 119.600 -0.221 0.000 2.870 170 M HA -0.134 4.346 4.480 0.000 0.000 0.224 170 M C 0.410 176.631 176.300 -0.133 0.000 0.490 170 M CA 0.612 55.818 55.300 -0.156 0.000 0.762 170 M CB -1.718 30.798 32.600 -0.141 0.000 2.798 170 M HN 0.541 nan 8.290 nan 0.000 0.596 171 G N 0.248 108.961 108.800 -0.146 0.000 3.195 171 G HA2 0.868 4.828 3.960 0.000 0.000 0.217 171 G HA3 0.868 4.828 3.960 0.000 0.000 0.217 171 G C -0.965 173.872 174.900 -0.104 0.000 1.166 171 G CA 0.282 45.313 45.100 -0.115 0.000 0.812 171 G HN 0.474 nan 8.290 nan 0.000 0.617 172 E N -2.172 117.979 120.200 -0.082 0.000 2.447 172 E HA 0.660 5.010 4.350 0.000 0.000 0.279 172 E C -1.586 174.988 176.600 -0.044 0.000 1.053 172 E CA -0.741 55.614 56.400 -0.075 0.000 0.840 172 E CB 1.493 31.152 29.700 -0.069 0.000 1.409 172 E HN 0.661 nan 8.360 nan 0.000 0.461 173 S N -1.187 114.488 115.700 -0.042 0.000 2.615 173 S HA 0.750 5.220 4.470 0.000 0.000 0.268 173 S C -1.901 172.690 174.600 -0.015 0.000 1.146 173 S CA -0.016 58.176 58.200 -0.014 0.000 0.818 173 S CB 1.410 64.616 63.200 0.011 0.000 1.111 173 S HN 1.001 nan 8.310 nan 0.000 0.465 174 A N 0.910 123.734 122.820 0.008 0.000 2.485 174 A HA 0.948 5.268 4.320 0.000 0.000 0.292 174 A C -1.223 176.381 177.584 0.033 0.000 1.147 174 A CA -0.581 51.470 52.037 0.022 0.000 0.750 174 A CB 1.583 20.597 19.000 0.024 0.000 1.331 174 A HN 0.817 nan 8.150 nan 0.000 0.419 175 V N 0.065 120.007 119.914 0.046 0.000 3.074 175 V HA 0.428 4.548 4.120 0.000 0.000 0.314 175 V C -0.521 175.599 176.094 0.044 0.000 1.117 175 V CA -0.806 61.524 62.300 0.050 0.000 1.014 175 V CB 2.355 34.218 31.823 0.068 0.000 1.057 175 V HN 0.918 nan 8.190 nan 0.000 0.438 176 K N 2.084 122.507 120.400 0.038 0.000 2.276 176 K HA 0.520 4.840 4.320 0.000 0.000 0.283 176 K C -0.526 176.093 176.600 0.032 0.000 1.044 176 K CA 0.097 56.403 56.287 0.031 0.000 0.944 176 K CB 1.176 33.690 32.500 0.024 0.000 1.012 176 K HN 0.491 nan 8.250 nan 0.000 0.472 184 N N 1.386 120.053 118.700 -0.055 0.000 2.347 184 N HA 0.435 5.175 4.740 0.000 0.000 0.253 184 N C -0.407 175.029 175.510 -0.123 0.000 1.274 184 N CA -0.212 52.794 53.050 -0.073 0.000 0.941 184 N CB 0.432 38.891 38.487 -0.048 0.000 1.200 184 N HN 0.387 nan 8.380 nan 0.000 0.514 185 I N 0.413 120.864 120.570 -0.197 0.000 2.495 185 I HA 0.100 4.270 4.170 0.000 0.000 0.277 185 I C -0.021 175.986 176.117 -0.184 0.000 1.045 185 I CA -0.405 60.715 61.300 -0.300 0.000 1.135 185 I CB 1.196 38.833 38.000 -0.605 0.000 1.241 185 I HN 0.701 nan 8.210 nan 0.000 0.469 186 T N 4.029 118.551 114.554 -0.054 0.000 2.907 186 T HA 0.525 4.875 4.350 0.000 0.000 0.298 186 T C -0.482 174.330 174.700 0.187 0.000 1.017 186 T CA 0.081 62.214 62.100 0.055 0.000 1.118 186 T CB 0.854 69.728 68.868 0.010 0.000 0.948 186 T HN 0.496 nan 8.240 nan 0.000 0.531 187 Y N 0.540 120.876 120.300 0.059 0.000 2.764 187 Y HA 0.791 5.341 4.550 0.000 0.000 0.331 187 Y C -1.071 174.886 175.900 0.096 0.000 1.280 187 Y CA -1.638 56.531 58.100 0.114 0.000 1.065 187 Y CB 1.388 40.003 38.460 0.258 0.000 1.319 187 Y HN 0.988 nan 8.280 nan 0.000 0.453 188 R N 0.277 120.854 120.500 0.127 0.000 2.692 188 R HA 0.726 5.066 4.340 0.000 0.000 0.269 188 R C -1.702 174.720 176.300 0.203 0.000 1.030 188 R CA -0.401 55.711 56.100 0.020 0.000 0.882 188 R CB 1.802 32.098 30.300 -0.006 0.000 1.250 188 R HN 1.062 nan 8.270 nan 0.000 0.465 189 T N -1.609 113.034 114.554 0.149 0.000 2.887 189 T HA 0.648 4.998 4.350 0.000 0.000 0.292 189 T C -0.171 174.587 174.700 0.097 0.000 1.087 189 T CA -0.925 61.270 62.100 0.159 0.000 1.009 189 T CB 1.426 70.401 68.868 0.178 0.000 1.203 189 T HN 0.484 nan 8.240 nan 0.000 0.518 190 I N 3.620 124.245 120.570 0.091 0.000 2.307 190 I HA 0.299 4.469 4.170 0.000 0.000 0.289 190 I C 0.639 176.783 176.117 0.046 0.000 1.021 190 I CA -0.895 60.443 61.300 0.063 0.000 1.224 190 I CB 0.833 38.869 38.000 0.060 0.000 1.376 190 I HN 0.746 nan 8.210 nan 0.000 0.470 191 N N 5.217 123.927 118.700 0.017 0.000 2.267 191 N HA -0.021 4.719 4.740 0.000 0.000 0.266 191 N C 0.329 175.764 175.510 -0.126 0.000 1.295 191 N CA -0.148 52.873 53.050 -0.048 0.000 0.914 191 N CB 0.223 38.693 38.487 -0.029 0.000 1.083 191 N HN 0.513 nan 8.380 nan 0.000 0.507 192 D N -2.610 117.589 120.400 -0.336 0.000 2.328 192 D HA -0.021 4.619 4.640 0.000 0.000 0.221 192 D C -0.300 175.745 176.300 -0.424 0.000 1.072 192 D CA 0.317 54.082 54.000 -0.392 0.000 0.850 192 D CB -0.610 39.931 40.800 -0.431 0.000 0.922 192 D HN 0.613 nan 8.370 nan 0.000 0.516 193 Y N 0.167 120.455 120.300 -0.019 0.000 2.516 193 Y HA 0.439 4.989 4.550 0.000 0.000 0.341 193 Y C 1.674 177.565 175.900 -0.014 0.000 0.912 193 Y CA -1.101 56.987 58.100 -0.020 0.000 1.167 193 Y CB 0.990 39.438 38.460 -0.021 0.000 1.195 193 Y HN -0.041 nan 8.280 nan 0.000 0.610 194 G N 0.934 109.774 108.800 0.067 0.000 2.424 194 G HA2 -0.254 3.706 3.960 0.000 0.000 0.323 194 G HA3 -0.254 3.706 3.960 0.000 0.000 0.323 194 G C 0.414 175.345 174.900 0.051 0.000 0.949 194 G CA 0.827 45.953 45.100 0.043 0.000 0.769 194 G HN 0.716 nan 8.290 nan 0.000 0.512 195 A N -1.000 121.861 122.820 0.068 0.000 2.337 195 A HA 0.811 5.131 4.320 0.000 0.000 0.331 195 A C 0.468 178.081 177.584 0.048 0.000 1.137 195 A CA -0.833 51.236 52.037 0.054 0.000 0.807 195 A CB 0.975 20.008 19.000 0.056 0.000 1.250 195 A HN 0.541 nan 8.150 nan 0.000 0.468 196 L N 1.078 122.325 121.223 0.039 0.000 2.517 196 L HA 0.131 4.471 4.340 0.000 0.000 0.294 196 L C 1.454 178.342 176.870 0.030 0.000 1.264 196 L CA 0.711 55.573 54.840 0.036 0.000 0.839 196 L CB 0.131 42.207 42.059 0.028 0.000 1.098 196 L HN 0.923 nan 8.230 nan 0.000 0.525 197 T N -0.920 113.648 114.554 0.023 0.000 2.936 197 T HA 0.522 4.872 4.350 0.000 0.000 0.282 197 T C -2.609 172.076 174.700 -0.024 0.000 1.003 197 T CA -2.202 59.902 62.100 0.008 0.000 1.005 197 T CB 1.331 70.206 68.868 0.010 0.000 1.097 197 T HN 0.315 nan 8.240 nan 0.000 0.532 198 P HA 0.142 nan 4.420 nan 0.000 0.259 198 P C -0.265 176.978 177.300 -0.095 0.000 1.211 198 P CA -0.144 62.925 63.100 -0.050 0.000 0.810 198 P CB -0.165 31.511 31.700 -0.040 0.000 0.815 199 K N 6.165 126.519 120.400 -0.078 0.000 2.476 199 K HA 0.052 4.372 4.320 0.000 0.000 0.273 199 K C 0.023 176.538 176.600 -0.141 0.000 1.056 199 K CA 0.916 57.142 56.287 -0.100 0.000 1.150 199 K CB -0.332 32.135 32.500 -0.054 0.000 0.838 199 K HN 0.563 nan 8.250 nan 0.000 0.486 200 M N 1.050 120.502 119.600 -0.247 0.000 2.578 200 M HA 0.359 4.839 4.480 0.000 0.000 0.276 200 M C -1.504 174.656 176.300 -0.234 0.000 1.245 200 M CA -0.842 54.310 55.300 -0.246 0.000 0.871 200 M CB 2.188 34.615 32.600 -0.289 0.000 1.722 200 M HN 0.396 nan 8.290 nan 0.000 0.473 201 T N 1.031 115.548 114.554 -0.061 0.000 2.795 201 T HA 0.730 5.080 4.350 0.000 0.000 0.282 201 T C 0.110 174.919 174.700 0.182 0.000 0.980 201 T CA -0.541 61.603 62.100 0.073 0.000 1.012 201 T CB 1.391 70.280 68.868 0.036 0.000 0.936 201 T HN 0.843 nan 8.240 nan 0.000 0.457 202 G N 1.186 110.244 108.800 0.431 0.000 2.416 202 G HA2 0.537 4.497 3.960 0.000 0.000 0.329 202 G HA3 0.537 4.497 3.960 0.000 0.000 0.329 202 G C -0.183 174.893 174.900 0.294 0.000 1.173 202 G CA -0.879 44.496 45.100 0.458 0.000 0.929 202 G HN 0.787 nan 8.290 nan 0.000 0.475 203 V N 2.914 122.945 119.914 0.194 0.000 2.780 203 V HA -0.062 4.058 4.120 0.000 0.000 0.301 203 V C 1.412 177.603 176.094 0.163 0.000 1.168 203 V CA 0.500 62.882 62.300 0.135 0.000 1.305 203 V CB -0.878 31.000 31.823 0.091 0.000 0.858 203 V HN 0.967 nan 8.190 nan 0.000 0.502 204 M N 2.908 122.577 119.600 0.114 0.000 1.722 204 M HA 0.391 4.871 4.480 0.000 0.000 0.130 204 M C 0.241 176.609 176.300 0.113 0.000 1.163 204 M CA 0.675 56.036 55.300 0.101 0.000 0.587 204 M CB 0.077 32.705 32.600 0.047 0.000 0.913 204 M HN 0.793 nan 8.290 nan 0.000 0.257 205 E N 0.000 120.252 120.200 0.086 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.446 56.400 0.076 0.000 0.976 205 E CB 0.000 29.752 29.700 0.086 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440