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 1him_1_H DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScTSSGKQK NYLTWYQQKP GQPPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DYSNPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.824 122.418 120.570 0.039 0.000 2.471 2 I HA 0.160 4.370 4.170 0.067 0.000 0.286 2 I C 0.189 176.331 176.117 0.042 0.000 1.079 2 I CA -0.174 61.158 61.300 0.053 0.000 1.398 2 I CB 0.843 38.891 38.000 0.081 0.000 1.403 2 I HN 0.156 nan 8.210 nan 0.000 0.530 3 V N 7.663 127.603 119.914 0.044 0.000 2.686 3 V HA 0.160 4.320 4.120 0.067 0.000 0.295 3 V C 0.411 176.537 176.094 0.054 0.000 1.055 3 V CA -0.445 61.883 62.300 0.046 0.000 1.050 3 V CB 1.117 32.966 31.823 0.044 0.000 0.984 3 V HN 0.498 nan 8.190 nan 0.000 0.482 4 M N 4.040 123.674 119.600 0.057 0.000 2.157 4 M HA 0.390 4.910 4.480 0.067 0.000 0.354 4 M C -0.046 176.301 176.300 0.079 0.000 1.170 4 M CA -0.510 54.828 55.300 0.063 0.000 1.060 4 M CB 0.906 33.537 32.600 0.052 0.000 1.615 4 M HN 0.715 nan 8.290 nan 0.000 0.460 5 T N 2.316 116.921 114.554 0.084 0.000 2.833 5 T HA 0.604 4.994 4.350 0.067 0.000 0.297 5 T C -0.240 174.527 174.700 0.111 0.000 1.015 5 T CA -0.876 61.278 62.100 0.089 0.000 0.963 5 T CB 0.752 69.664 68.868 0.073 0.000 0.955 5 T HN 0.531 nan 8.240 nan 0.000 0.449 6 Q N 2.096 121.970 119.800 0.123 0.000 2.307 6 Q HA 0.627 5.007 4.340 0.067 0.000 0.262 6 Q C -0.368 175.706 176.000 0.122 0.000 0.961 6 Q CA -0.774 55.122 55.803 0.155 0.000 0.882 6 Q CB 1.641 30.495 28.738 0.193 0.000 1.264 6 Q HN 0.843 nan 8.270 nan 0.000 0.446 7 S N 1.814 117.587 115.700 0.122 0.000 2.526 7 S HA 0.782 5.292 4.470 0.067 0.000 0.293 7 S C -2.711 171.946 174.600 0.095 0.000 1.092 7 S CA -1.639 56.615 58.200 0.089 0.000 0.980 7 S CB 1.860 65.102 63.200 0.069 0.000 1.048 7 S HN 0.260 nan 8.310 nan 0.000 0.483 8 P HA 0.423 nan 4.420 nan 0.000 0.281 8 P C 0.587 177.920 177.300 0.055 0.000 1.281 8 P CA -0.854 62.279 63.100 0.054 0.000 0.811 8 P CB 0.699 32.423 31.700 0.039 0.000 1.154 9 S N -2.453 113.268 115.700 0.035 0.000 2.501 9 S HA 0.154 4.664 4.470 0.067 0.000 0.220 9 S C 0.723 175.336 174.600 0.020 0.000 0.997 9 S CA 0.332 58.547 58.200 0.025 0.000 0.919 9 S CB -0.266 62.938 63.200 0.008 0.000 0.778 9 S HN 0.364 nan 8.310 nan 0.000 0.523 10 S N 0.429 116.143 115.700 0.024 0.000 2.572 10 S HA 0.687 5.197 4.470 0.067 0.000 0.274 10 S C -1.960 172.665 174.600 0.041 0.000 1.150 10 S CA -0.649 57.570 58.200 0.031 0.000 0.944 10 S CB 1.444 64.650 63.200 0.008 0.000 1.071 10 S HN 0.278 nan 8.310 nan 0.000 0.479 11 L N 3.540 124.798 121.223 0.060 0.000 2.385 11 L HA 0.664 5.044 4.340 0.067 0.000 0.273 11 L C -0.341 176.571 176.870 0.070 0.000 0.990 11 L CA 0.073 54.946 54.840 0.054 0.000 0.821 11 L CB 1.835 43.923 42.059 0.048 0.000 1.279 11 L HN 0.658 nan 8.230 nan 0.000 0.412 12 T N 4.473 119.070 114.554 0.072 0.000 2.758 12 T HA 0.639 5.029 4.350 0.067 0.000 0.285 12 T C -0.267 174.478 174.700 0.074 0.000 0.981 12 T CA -0.275 61.885 62.100 0.100 0.000 0.965 12 T CB 0.753 69.700 68.868 0.132 0.000 0.927 12 T HN 0.507 nan 8.240 nan 0.000 0.448 13 V N 2.285 122.240 119.914 0.068 0.000 3.096 13 V HA 0.905 5.065 4.120 0.067 0.000 0.319 13 V C -0.182 175.929 176.094 0.029 0.000 1.103 13 V CA -0.780 61.541 62.300 0.036 0.000 1.016 13 V CB 1.945 33.782 31.823 0.022 0.000 1.090 13 V HN 0.746 nan 8.190 nan 0.000 0.449 14 T N 1.489 116.047 114.554 0.006 0.000 2.848 14 T HA 0.772 5.162 4.350 0.067 0.000 0.285 14 T C 0.085 174.774 174.700 -0.017 0.000 0.995 14 T CA 0.136 62.232 62.100 -0.006 0.000 0.970 14 T CB 1.368 70.231 68.868 -0.009 0.000 0.976 14 T HN 1.391 nan 8.240 nan 0.000 0.441 15 A N 1.529 124.337 122.820 -0.021 0.000 2.531 15 A HA 0.520 4.880 4.320 0.067 0.000 0.236 15 A C 1.644 179.207 177.584 -0.035 0.000 1.062 15 A CA 0.585 52.605 52.037 -0.028 0.000 0.760 15 A CB -0.908 18.078 19.000 -0.025 0.000 0.995 15 A HN 1.906 nan 8.150 nan 0.000 0.501 16 G N 0.682 109.454 108.800 -0.046 0.000 2.212 16 G HA2 -0.283 3.717 3.960 0.067 0.000 0.266 16 G HA3 -0.283 3.717 3.960 0.067 0.000 0.266 16 G C 0.207 175.076 174.900 -0.053 0.000 0.978 16 G CA 0.862 45.932 45.100 -0.050 0.000 0.632 16 G HN 1.465 nan 8.290 nan 0.000 0.537 17 E N 0.304 120.474 120.200 -0.051 0.000 2.314 17 E HA 0.643 5.033 4.350 0.067 0.000 0.262 17 E C 0.085 176.642 176.600 -0.071 0.000 1.093 17 E CA -0.939 55.431 56.400 -0.050 0.000 0.908 17 E CB 1.094 30.773 29.700 -0.035 0.000 1.091 17 E HN 0.211 nan 8.360 nan 0.000 0.425 18 K N 1.353 121.713 120.400 -0.067 0.000 2.172 18 K HA 0.356 4.716 4.320 0.067 0.000 0.276 18 K C -1.465 175.089 176.600 -0.077 0.000 1.013 18 K CA -0.692 55.545 56.287 -0.083 0.000 0.913 18 K CB 1.632 34.089 32.500 -0.071 0.000 1.055 18 K HN 0.400 nan 8.250 nan 0.000 0.461 19 V N 3.021 122.874 119.914 -0.101 0.000 2.808 19 V HA 0.517 4.678 4.120 0.067 0.000 0.308 19 V C -1.595 174.430 176.094 -0.115 0.000 1.099 19 V CA -0.230 62.016 62.300 -0.091 0.000 0.920 19 V CB 2.376 34.147 31.823 -0.087 0.000 1.014 19 V HN 0.891 nan 8.190 nan 0.000 0.425 20 T N 8.212 122.715 114.554 -0.084 0.000 2.879 20 T HA 0.626 5.016 4.350 0.067 0.000 0.290 20 T C -0.458 174.210 174.700 -0.053 0.000 0.993 20 T CA -0.433 61.616 62.100 -0.085 0.000 0.975 20 T CB 1.318 70.154 68.868 -0.053 0.000 0.981 20 T HN 0.765 nan 8.240 nan 0.000 0.439 21 M N 1.519 121.076 119.600 -0.071 0.000 2.472 21 M HA 0.677 5.197 4.480 0.067 0.000 0.331 21 M C -0.257 176.109 176.300 0.110 0.000 1.170 21 M CA -0.824 54.481 55.300 0.010 0.000 1.009 21 M CB 1.791 34.383 32.600 -0.013 0.000 1.672 21 M HN 0.323 nan 8.290 nan 0.000 0.453 22 S N 0.709 116.522 115.700 0.189 0.000 2.537 22 S HA 0.632 5.142 4.470 0.067 0.000 0.301 22 S C -1.280 173.533 174.600 0.354 0.000 1.092 22 S CA -0.763 57.588 58.200 0.253 0.000 1.048 22 S CB 1.875 65.171 63.200 0.160 0.000 1.053 22 S HN 0.832 nan 8.310 nan 0.000 0.501 23 c N 2.637 121.478 118.600 0.401 0.000 2.482 23 c HA 0.784 5.394 4.570 0.067 0.000 0.317 23 c C -0.237 174.018 174.090 0.274 0.000 1.197 23 c CA -0.093 56.410 56.329 0.289 0.000 1.432 23 c CB 0.563 43.139 42.510 0.109 0.000 2.062 23 c HN 0.855 nan 8.230 nan 0.000 0.471 24 T N 3.992 118.656 114.554 0.184 0.000 2.841 24 T HA 0.543 4.933 4.350 0.067 0.000 0.283 24 T C -0.399 174.383 174.700 0.137 0.000 1.000 24 T CA -0.104 62.078 62.100 0.137 0.000 0.977 24 T CB 1.614 70.533 68.868 0.084 0.000 0.979 24 T HN 0.722 nan 8.240 nan 0.000 0.446 25 S N 1.356 117.136 115.700 0.133 0.000 2.617 25 S HA 0.274 4.785 4.470 0.067 0.000 0.283 25 S C 1.276 175.914 174.600 0.063 0.000 1.189 25 S CA -0.774 57.500 58.200 0.123 0.000 1.036 25 S CB 1.481 64.788 63.200 0.179 0.000 1.014 25 S HN 0.710 nan 8.310 nan 0.000 0.522 26 S N 1.476 117.211 115.700 0.057 0.000 2.453 26 S HA 0.126 4.636 4.470 0.067 0.000 0.231 26 S C 1.754 176.373 174.600 0.030 0.000 1.005 26 S CA 0.734 58.957 58.200 0.039 0.000 0.949 26 S CB -0.321 62.902 63.200 0.038 0.000 0.774 26 S HN 1.139 nan 8.310 nan 0.000 0.510 27 G N 1.252 110.025 108.800 -0.046 0.000 2.490 27 G HA2 -0.248 3.753 3.960 0.067 0.000 0.214 27 G HA3 -0.248 3.753 3.960 0.067 0.000 0.214 27 G C 0.964 175.852 174.900 -0.020 0.000 1.151 27 G CA 0.345 45.430 45.100 -0.025 0.000 0.684 27 G HN 0.319 nan 8.290 nan 0.000 0.518 28 K N 0.450 120.843 120.400 -0.012 0.000 2.418 28 K HA 0.106 4.466 4.320 0.067 0.000 0.195 28 K C 1.094 177.634 176.600 -0.100 0.000 1.035 28 K CA 0.906 57.175 56.287 -0.030 0.000 1.003 28 K CB 0.000 32.543 32.500 0.072 0.000 0.793 28 K HN 0.490 nan 8.250 nan 0.000 0.494 29 Q N 0.637 120.396 119.800 -0.069 0.000 2.468 29 Q HA -0.181 4.199 4.340 0.067 0.000 0.289 29 Q C -0.778 175.176 176.000 -0.078 0.000 1.299 29 Q CA 1.058 56.819 55.803 -0.069 0.000 0.838 29 Q CB -0.987 27.712 28.738 -0.065 0.000 1.195 29 Q HN 0.116 nan 8.270 nan 0.000 0.456 30 K N 0.519 120.897 120.400 -0.037 0.000 2.469 30 K HA 0.417 4.777 4.320 0.067 0.000 0.254 30 K C -0.021 176.687 176.600 0.180 0.000 0.939 30 K CA -0.739 55.550 56.287 0.002 0.000 0.812 30 K CB 1.144 33.484 32.500 -0.267 0.000 1.301 30 K HN 0.034 nan 8.250 nan 0.000 0.433 31 N N 2.211 121.036 118.700 0.208 0.000 2.408 31 N HA 0.097 4.877 4.740 0.067 0.000 0.257 31 N C -0.560 175.162 175.510 0.353 0.000 1.064 31 N CA -0.107 53.081 53.050 0.230 0.000 0.952 31 N CB 0.472 39.146 38.487 0.311 0.000 1.093 31 N HN 0.308 nan 8.380 nan 0.000 0.490 32 Y N 2.260 122.612 120.300 0.087 0.000 2.971 32 Y HA 0.176 4.766 4.550 0.067 0.000 0.384 32 Y C 0.204 176.128 175.900 0.040 0.000 1.166 32 Y CA -0.451 57.752 58.100 0.173 0.000 1.973 32 Y CB -0.501 38.111 38.460 0.252 0.000 2.082 32 Y HN 0.416 nan 8.280 nan 0.000 0.420 33 L N 0.554 121.759 121.223 -0.029 0.000 2.322 33 L HA 0.618 4.998 4.340 0.067 0.000 0.279 33 L C 0.022 176.766 176.870 -0.210 0.000 1.036 33 L CA 0.108 54.771 54.840 -0.295 0.000 0.807 33 L CB 1.497 43.039 42.059 -0.861 0.000 1.226 33 L HN 0.080 nan 8.230 nan 0.000 0.433 34 T N 2.707 117.129 114.554 -0.219 0.000 2.876 34 T HA 0.444 4.834 4.350 0.067 0.000 0.289 34 T C -1.390 173.209 174.700 -0.168 0.000 1.014 34 T CA -0.142 61.882 62.100 -0.127 0.000 0.986 34 T CB 0.843 69.704 68.868 -0.012 0.000 1.021 34 T HN 0.483 nan 8.240 nan 0.000 0.458 35 W N 1.812 123.044 121.300 -0.113 0.000 2.573 35 W HA 0.659 5.357 4.660 0.063 0.000 0.326 35 W C -1.033 175.375 176.519 -0.186 0.000 1.049 35 W CA -0.673 56.672 57.345 -0.001 0.000 1.220 35 W CB 1.191 30.648 29.460 -0.005 0.000 1.373 35 W HN 0.577 nan 8.180 nan 0.000 0.507 36 Y N 1.279 121.846 120.300 0.446 0.000 2.545 36 Y HA 0.416 5.006 4.550 0.067 0.000 0.348 36 Y C -0.121 175.953 175.900 0.290 0.000 1.002 36 Y CA -1.358 56.919 58.100 0.294 0.000 1.039 36 Y CB 2.280 40.892 38.460 0.253 0.000 1.271 36 Y HN 0.282 nan 8.280 nan 0.000 0.467 37 Q N 2.140 122.090 119.800 0.251 0.000 2.397 37 Q HA 0.492 4.872 4.340 0.067 0.000 0.275 37 Q C -1.841 174.175 176.000 0.028 0.000 1.090 37 Q CA -0.858 54.918 55.803 -0.045 0.000 0.809 37 Q CB 2.875 31.531 28.738 -0.137 0.000 1.362 37 Q HN 0.834 nan 8.270 nan 0.000 0.431 38 Q N 2.554 122.319 119.800 -0.059 0.000 2.340 38 Q HA 0.425 4.805 4.340 0.067 0.000 0.276 38 Q C -1.883 174.092 176.000 -0.042 0.000 1.048 38 Q CA -0.507 55.303 55.803 0.012 0.000 0.832 38 Q CB 2.259 31.069 28.738 0.120 0.000 1.373 38 Q HN 0.554 nan 8.270 nan 0.000 0.409 39 K N 2.940 123.331 120.400 -0.015 0.000 2.259 39 K HA 0.528 4.888 4.320 0.067 0.000 0.249 39 K C -2.528 174.074 176.600 0.003 0.000 0.942 39 K CA -2.080 54.200 56.287 -0.013 0.000 0.816 39 K CB 1.736 34.233 32.500 -0.005 0.000 1.155 39 K HN 0.395 nan 8.250 nan 0.000 0.428 40 P HA -0.046 nan 4.420 nan 0.000 0.262 40 P C 0.304 177.609 177.300 0.009 0.000 1.199 40 P CA 0.896 64.003 63.100 0.013 0.000 0.763 40 P CB 0.653 32.364 31.700 0.018 0.000 0.790 41 G N 2.672 111.475 108.800 0.006 0.000 2.253 41 G HA2 -0.178 3.823 3.960 0.067 0.000 0.209 41 G HA3 -0.178 3.823 3.960 0.067 0.000 0.209 41 G C 0.014 174.912 174.900 -0.002 0.000 0.997 41 G CA -0.367 44.734 45.100 0.002 0.000 0.640 41 G HN 0.561 nan 8.290 nan 0.000 0.496 42 Q N 1.496 121.296 119.800 -0.001 0.000 2.226 42 Q HA 0.584 4.964 4.340 0.067 0.000 0.256 42 Q C -2.044 173.950 176.000 -0.011 0.000 0.962 42 Q CA -1.804 53.997 55.803 -0.003 0.000 0.887 42 Q CB 2.098 30.838 28.738 0.003 0.000 1.282 42 Q HN 0.276 nan 8.270 nan 0.000 0.449 43 P HA 0.083 nan 4.420 nan 0.000 0.271 43 P C -2.557 174.740 177.300 -0.005 0.000 1.244 43 P CA -0.962 62.120 63.100 -0.030 0.000 0.793 43 P CB -0.289 31.396 31.700 -0.026 0.000 0.984 44 P HA 0.211 nan 4.420 nan 0.000 0.272 44 P C -0.572 176.845 177.300 0.195 0.000 1.240 44 P CA 0.074 63.236 63.100 0.103 0.000 0.791 44 P CB 0.311 32.042 31.700 0.051 0.000 0.978 45 K N -1.043 119.492 120.400 0.225 0.000 2.502 45 K HA 0.538 4.898 4.320 0.067 0.000 0.257 45 K C -1.324 175.292 176.600 0.026 0.000 0.938 45 K CA -1.017 55.345 56.287 0.125 0.000 0.819 45 K CB 1.158 33.678 32.500 0.033 0.000 1.333 45 K HN -0.000 nan 8.250 nan 0.000 0.434 46 V N 3.845 123.693 119.914 -0.110 0.000 2.585 46 V HA -0.030 4.130 4.120 0.067 0.000 0.296 46 V C 0.656 176.637 176.094 -0.189 0.000 1.035 46 V CA -0.346 61.767 62.300 -0.311 0.000 1.084 46 V CB 0.325 32.020 31.823 -0.214 0.000 0.953 46 V HN 0.713 nan 8.190 nan 0.000 0.483 47 L N 5.041 126.147 121.223 -0.195 0.000 2.347 47 L HA 0.435 4.815 4.340 0.067 0.000 0.196 47 L C 0.504 177.284 176.870 -0.149 0.000 1.072 47 L CA 1.208 55.923 54.840 -0.209 0.000 0.817 47 L CB -0.139 41.725 42.059 -0.325 0.000 1.029 47 L HN 0.433 nan 8.230 nan 0.000 0.478 48 I N -0.423 120.094 120.570 -0.089 0.000 2.533 48 I HA 0.255 4.465 4.170 0.067 0.000 0.290 48 I C -0.781 175.301 176.117 -0.057 0.000 1.056 48 I CA -0.730 60.513 61.300 -0.094 0.000 1.057 48 I CB 2.103 40.111 38.000 0.013 0.000 1.240 48 I HN 0.100 nan 8.210 nan 0.000 0.423 49 Y N 2.283 122.472 120.300 -0.185 0.000 2.753 49 Y HA 0.548 5.138 4.550 0.066 0.000 0.324 49 Y C -0.357 175.454 175.900 -0.148 0.000 1.147 49 Y CA -1.526 56.409 58.100 -0.275 0.000 1.173 49 Y CB 0.206 38.348 38.460 -0.529 0.000 1.361 49 Y HN 0.513 nan 8.280 nan 0.000 0.545 50 W N 0.798 122.133 121.300 0.059 0.000 6.914 50 W HA -0.275 4.426 4.660 0.068 0.000 0.401 50 W C 1.220 177.726 176.519 -0.022 0.000 1.503 50 W CA 2.181 59.527 57.345 0.002 0.000 1.126 50 W CB -2.189 27.291 29.460 0.034 0.000 2.668 50 W HN 1.371 nan 8.180 nan 0.000 1.631 51 A N -2.294 120.595 122.820 0.114 0.000 3.925 51 A HA -0.394 3.966 4.320 0.067 0.000 0.247 51 A C 1.637 179.308 177.584 0.145 0.000 0.630 51 A CA 3.629 55.702 52.037 0.059 0.000 1.174 51 A CB -1.889 17.171 19.000 0.100 0.000 1.222 51 A HN 1.407 nan 8.150 nan 0.000 0.676 52 S N -2.787 112.965 115.700 0.087 0.000 2.911 52 S HA 0.441 4.951 4.470 0.067 0.000 0.261 52 S C 0.144 174.692 174.600 -0.086 0.000 1.021 52 S CA 0.751 58.969 58.200 0.031 0.000 1.222 52 S CB 0.122 63.365 63.200 0.073 0.000 1.171 52 S HN 0.828 nan 8.310 nan 0.000 0.669 53 T N 3.008 117.402 114.554 -0.267 0.000 2.837 53 T HA 0.469 4.859 4.350 0.067 0.000 0.285 53 T C -0.371 173.947 174.700 -0.637 0.000 0.984 53 T CA -0.474 61.344 62.100 -0.470 0.000 1.049 53 T CB 1.463 69.911 68.868 -0.700 0.000 0.947 53 T HN 0.278 nan 8.240 nan 0.000 0.472 54 R N 1.860 122.132 120.500 -0.381 0.000 2.428 54 R HA 0.313 4.693 4.340 0.067 0.000 0.294 54 R C 0.042 176.228 176.300 -0.190 0.000 1.000 54 R CA -0.670 55.283 56.100 -0.244 0.000 0.960 54 R CB 0.926 31.162 30.300 -0.106 0.000 1.076 54 R HN 0.670 nan 8.270 nan 0.000 0.475 55 E N 1.882 122.035 120.200 -0.078 0.000 2.404 55 E HA -0.040 4.351 4.350 0.067 0.000 0.261 55 E C -0.884 175.724 176.600 0.014 0.000 1.074 55 E CA 0.096 56.531 56.400 0.059 0.000 0.917 55 E CB 0.970 30.689 29.700 0.033 0.000 0.965 55 E HN 0.451 nan 8.360 nan 0.000 0.433 56 S N 2.912 118.630 115.700 0.029 0.000 2.506 56 S HA 0.384 4.894 4.470 0.067 0.000 0.291 56 S C 0.845 175.448 174.600 0.006 0.000 1.230 56 S CA 0.725 58.934 58.200 0.014 0.000 1.107 56 S CB -0.952 62.256 63.200 0.013 0.000 0.942 56 S HN 1.037 nan 8.310 nan 0.000 0.502 57 G N 3.185 111.990 108.800 0.009 0.000 2.229 57 G HA2 -0.191 3.810 3.960 0.067 0.000 0.189 57 G HA3 -0.191 3.810 3.960 0.067 0.000 0.189 57 G C -0.027 174.884 174.900 0.019 0.000 1.000 57 G CA -0.132 44.976 45.100 0.012 0.000 0.663 57 G HN 0.894 nan 8.290 nan 0.000 0.493 58 V N 2.790 122.710 119.914 0.010 0.000 2.546 58 V HA 0.448 4.608 4.120 0.067 0.000 0.284 58 V C -1.155 175.003 176.094 0.106 0.000 1.050 58 V CA -1.248 61.066 62.300 0.025 0.000 0.981 58 V CB 1.278 33.060 31.823 -0.068 0.000 0.990 58 V HN 0.127 nan 8.190 nan 0.000 0.474 59 P HA -0.055 nan 4.420 nan 0.000 0.269 59 P C 0.383 177.769 177.300 0.143 0.000 1.200 59 P CA 0.233 63.445 63.100 0.187 0.000 0.779 59 P CB 0.456 32.303 31.700 0.244 0.000 0.841 60 D N 0.659 121.089 120.400 0.051 0.000 2.312 60 D HA -0.100 4.580 4.640 0.067 0.000 0.211 60 D C 1.801 178.091 176.300 -0.016 0.000 0.964 60 D CA 0.756 54.767 54.000 0.017 0.000 0.877 60 D CB -0.073 40.724 40.800 -0.005 0.000 0.924 60 D HN 0.456 nan 8.370 nan 0.000 0.515 61 R N -0.543 119.913 120.500 -0.073 0.000 2.236 61 R HA -0.007 4.374 4.340 0.067 0.000 0.208 61 R C 0.084 176.235 176.300 -0.247 0.000 1.036 61 R CA 0.275 56.254 56.100 -0.201 0.000 1.001 61 R CB -0.368 29.740 30.300 -0.321 0.000 0.896 61 R HN -0.028 nan 8.270 nan 0.000 0.464 62 F N 1.792 121.686 119.950 -0.095 0.000 2.404 62 F HA 0.331 4.897 4.527 0.065 0.000 0.358 62 F C 0.052 175.767 175.800 -0.142 0.000 1.120 62 F CA -0.089 57.828 58.000 -0.139 0.000 1.144 62 F CB 1.919 40.847 39.000 -0.120 0.000 1.133 62 F HN -0.179 nan 8.300 nan 0.000 0.495 63 T N 2.283 116.838 114.554 0.002 0.000 2.876 63 T HA 0.669 5.060 4.350 0.067 0.000 0.289 63 T C -0.038 174.601 174.700 -0.102 0.000 1.014 63 T CA -0.868 61.206 62.100 -0.042 0.000 0.986 63 T CB 1.728 70.570 68.868 -0.043 0.000 1.021 63 T HN 0.735 nan 8.240 nan 0.000 0.458 64 G N 1.311 110.074 108.800 -0.061 0.000 2.416 64 G HA2 0.647 4.647 3.960 0.067 0.000 0.329 64 G HA3 0.647 4.647 3.960 0.067 0.000 0.329 64 G C -0.989 173.959 174.900 0.079 0.000 1.173 64 G CA -0.594 44.501 45.100 -0.008 0.000 0.929 64 G HN 0.748 nan 8.290 nan 0.000 0.475 65 S N -0.656 115.137 115.700 0.154 0.000 2.541 65 S HA 0.938 5.448 4.470 0.067 0.000 0.271 65 S C -0.104 174.656 174.600 0.266 0.000 1.133 65 S CA -0.248 58.046 58.200 0.157 0.000 0.876 65 S CB 1.835 65.086 63.200 0.085 0.000 1.105 65 S HN 2.289 nan 8.310 nan 0.000 0.470 66 G N 0.665 109.608 108.800 0.239 0.000 2.459 66 G HA2 0.380 4.380 3.960 0.067 0.000 0.685 66 G HA3 0.380 4.380 3.960 0.067 0.000 0.685 66 G C -1.097 173.967 174.900 0.273 0.000 1.303 66 G CA -0.570 44.669 45.100 0.233 0.000 0.907 66 G HN 1.111 nan 8.290 nan 0.000 0.632 67 S N -0.967 114.704 115.700 -0.050 0.000 2.570 67 S HA 0.904 5.414 4.470 0.067 0.000 0.270 67 S C 1.055 175.408 174.600 -0.411 0.000 1.149 67 S CA 0.913 59.066 58.200 -0.078 0.000 0.837 67 S CB 1.347 64.558 63.200 0.019 0.000 1.124 67 S HN 2.827 nan 8.310 nan 0.000 0.465 68 G N 1.706 110.362 108.800 -0.240 0.000 4.610 68 G HA2 -0.345 3.656 3.960 0.067 0.000 0.323 68 G HA3 -0.345 3.656 3.960 0.067 0.000 0.323 68 G C 0.733 175.408 174.900 -0.374 0.000 1.377 68 G CA 1.231 46.190 45.100 -0.235 0.000 1.023 68 G HN 0.921 nan 8.290 nan 0.000 0.755 69 T N 0.654 114.929 114.554 -0.465 0.000 2.975 69 T HA 0.309 4.699 4.350 0.067 0.000 0.261 69 T C -0.091 174.330 174.700 -0.466 0.000 0.984 69 T CA 0.492 62.383 62.100 -0.349 0.000 0.911 69 T CB 0.588 69.363 68.868 -0.155 0.000 1.127 69 T HN 0.471 nan 8.240 nan 0.000 0.514 70 D N 1.224 121.255 120.400 -0.615 0.000 2.440 70 D HA 0.458 5.139 4.640 0.067 0.000 0.239 70 D C -1.403 174.696 176.300 -0.334 0.000 1.084 70 D CA -0.164 53.620 54.000 -0.359 0.000 0.843 70 D CB 1.098 41.797 40.800 -0.167 0.000 1.097 70 D HN 0.129 nan 8.370 nan 0.000 0.531 71 F N 0.426 120.449 119.950 0.121 0.000 2.577 71 F HA 0.434 5.001 4.527 0.067 0.000 0.318 71 F C 0.699 176.670 175.800 0.286 0.000 1.065 71 F CA -0.737 57.382 58.000 0.198 0.000 0.929 71 F CB 2.117 41.242 39.000 0.208 0.000 1.237 71 F HN -0.013 nan 8.300 nan 0.000 0.468 72 T N 0.149 114.993 114.554 0.484 0.000 2.912 72 T HA 0.685 5.076 4.350 0.067 0.000 0.299 72 T C -1.477 173.242 174.700 0.033 0.000 1.052 72 T CA -0.759 61.516 62.100 0.291 0.000 0.996 72 T CB 1.837 70.777 68.868 0.120 0.000 1.070 72 T HN 0.515 nan 8.240 nan 0.000 0.465 73 L N 1.994 122.974 121.223 -0.406 0.000 2.325 73 L HA 0.762 5.142 4.340 0.067 0.000 0.279 73 L C -0.369 176.287 176.870 -0.357 0.000 1.054 73 L CA 0.202 54.601 54.840 -0.735 0.000 0.804 73 L CB 1.609 42.926 42.059 -1.236 0.000 1.200 73 L HN 0.994 nan 8.230 nan 0.000 0.436 74 T N 5.958 120.355 114.554 -0.262 0.000 2.841 74 T HA 0.580 4.970 4.350 0.067 0.000 0.285 74 T C -0.376 174.198 174.700 -0.210 0.000 0.991 74 T CA -0.133 61.853 62.100 -0.190 0.000 0.966 74 T CB 0.880 69.674 68.868 -0.123 0.000 0.962 74 T HN 0.400 nan 8.240 nan 0.000 0.438 75 I N 2.702 123.118 120.570 -0.256 0.000 2.354 75 I HA 0.198 4.408 4.170 0.067 0.000 0.286 75 I C 1.376 177.332 176.117 -0.268 0.000 1.007 75 I CA -0.493 60.582 61.300 -0.374 0.000 1.167 75 I CB 1.634 39.349 38.000 -0.476 0.000 1.320 75 I HN 0.653 nan 8.210 nan 0.000 0.458 76 S N 3.388 118.945 115.700 -0.238 0.000 2.365 76 S HA -0.142 4.368 4.470 0.067 0.000 0.225 76 S C 0.786 175.296 174.600 -0.150 0.000 1.039 76 S CA 1.405 59.508 58.200 -0.161 0.000 1.033 76 S CB -0.234 62.885 63.200 -0.134 0.000 0.887 76 S HN 0.790 nan 8.310 nan 0.000 0.447 77 S N 0.356 115.949 115.700 -0.179 0.000 2.737 77 S HA 0.509 5.019 4.470 0.067 0.000 0.269 77 S C -0.844 173.656 174.600 -0.167 0.000 1.150 77 S CA -0.885 57.231 58.200 -0.140 0.000 1.077 77 S CB 1.288 64.426 63.200 -0.103 0.000 1.075 77 S HN 0.253 nan 8.310 nan 0.000 0.476 78 V N 4.051 123.877 119.914 -0.146 0.000 2.572 78 V HA 0.368 4.528 4.120 0.067 0.000 0.291 78 V C -0.319 175.726 176.094 -0.082 0.000 1.039 78 V CA 0.596 62.815 62.300 -0.135 0.000 1.055 78 V CB 0.979 32.746 31.823 -0.093 0.000 0.969 78 V HN 0.967 nan 8.190 nan 0.000 0.482 79 Q N 4.545 124.303 119.800 -0.069 0.000 2.207 79 Q HA 0.580 4.960 4.340 0.067 0.000 0.237 79 Q C 0.955 176.958 176.000 0.005 0.000 0.998 79 Q CA 0.064 55.850 55.803 -0.029 0.000 0.951 79 Q CB 1.552 30.276 28.738 -0.023 0.000 1.213 79 Q HN 0.834 nan 8.270 nan 0.000 0.499 80 A N 0.081 122.908 122.820 0.013 0.000 2.072 80 A HA -0.102 4.258 4.320 0.067 0.000 0.216 80 A C 1.401 179.013 177.584 0.046 0.000 1.156 80 A CA 1.128 53.180 52.037 0.025 0.000 0.701 80 A CB -0.324 18.682 19.000 0.010 0.000 0.816 80 A HN 0.762 nan 8.150 nan 0.000 0.458 81 E N -0.191 120.040 120.200 0.052 0.000 2.515 81 E HA -0.145 4.245 4.350 0.067 0.000 0.201 81 E C -0.154 176.522 176.600 0.128 0.000 1.071 81 E CA 1.018 57.463 56.400 0.075 0.000 0.880 81 E CB -0.171 29.572 29.700 0.073 0.000 0.828 81 E HN 0.406 nan 8.360 nan 0.000 0.540 82 D N 0.746 121.234 120.400 0.147 0.000 2.369 82 D HA 0.142 4.822 4.640 0.067 0.000 0.211 82 D C 0.100 176.552 176.300 0.253 0.000 1.077 82 D CA 0.026 54.182 54.000 0.259 0.000 0.842 82 D CB 0.319 41.252 40.800 0.221 0.000 0.947 82 D HN 0.216 nan 8.370 nan 0.000 0.509 83 L N 1.369 122.681 121.223 0.148 0.000 2.407 83 L HA 0.491 4.871 4.340 0.067 0.000 0.282 83 L C 0.396 177.315 176.870 0.082 0.000 1.110 83 L CA -0.197 54.721 54.840 0.130 0.000 0.863 83 L CB 0.494 42.603 42.059 0.084 0.000 1.207 83 L HN -0.107 nan 8.230 nan 0.000 0.454 84 A N 3.328 126.178 122.820 0.050 0.000 2.515 84 A HA 0.806 5.166 4.320 0.067 0.000 0.299 84 A C -1.180 176.262 177.584 -0.237 0.000 1.179 84 A CA -0.514 51.447 52.037 -0.127 0.000 0.656 84 A CB 1.354 20.192 19.000 -0.270 0.000 1.306 84 A HN 0.178 nan 8.150 nan 0.000 0.459 85 V N 0.239 119.967 119.914 -0.309 0.000 2.532 85 V HA 0.530 4.690 4.120 0.067 0.000 0.295 85 V C -1.294 174.477 176.094 -0.538 0.000 1.041 85 V CA -0.201 61.902 62.300 -0.328 0.000 0.926 85 V CB 1.121 32.774 31.823 -0.282 0.000 0.992 85 V HN 0.671 nan 8.190 nan 0.000 0.457 86 Y N 3.298 123.540 120.300 -0.096 0.000 2.364 86 Y HA 0.699 5.293 4.550 0.073 0.000 0.340 86 Y C -0.579 175.366 175.900 0.075 0.000 0.975 86 Y CA -0.646 57.514 58.100 0.102 0.000 1.089 86 Y CB 1.636 40.182 38.460 0.144 0.000 1.192 86 Y HN 0.526 nan 8.280 nan 0.000 0.454 87 Y N 1.149 121.740 120.300 0.486 0.000 2.536 87 Y HA 0.622 5.207 4.550 0.059 0.000 0.347 87 Y C 0.123 176.233 175.900 0.351 0.000 1.000 87 Y CA -1.591 56.735 58.100 0.377 0.000 1.051 87 Y CB 1.315 39.936 38.460 0.268 0.000 1.259 87 Y HN 0.729 nan 8.280 nan 0.000 0.468 88 c N 0.408 119.091 118.600 0.139 0.000 2.345 88 c HA 0.851 5.461 4.570 0.067 0.000 0.370 88 c C -0.595 173.469 174.090 -0.044 0.000 1.209 88 c CA -0.682 55.430 56.329 -0.362 0.000 2.133 88 c CB 1.477 43.387 42.510 -0.999 0.000 2.293 88 c HN 0.886 nan 8.230 nan 0.000 0.544 89 Q N 0.965 120.670 119.800 -0.159 0.000 2.377 89 Q HA 0.330 4.711 4.340 0.067 0.000 0.279 89 Q C -1.647 174.214 176.000 -0.232 0.000 1.049 89 Q CA -0.241 55.407 55.803 -0.259 0.000 0.825 89 Q CB 1.892 30.458 28.738 -0.288 0.000 1.401 89 Q HN 0.925 nan 8.270 nan 0.000 0.404 90 N N 1.890 120.448 118.700 -0.236 0.000 2.437 90 N HA 0.093 4.874 4.740 0.067 0.000 0.243 90 N C -0.641 174.829 175.510 -0.067 0.000 1.041 90 N CA 0.120 53.114 53.050 -0.094 0.000 0.940 90 N CB 0.987 39.442 38.487 -0.052 0.000 1.133 90 N HN 0.559 nan 8.380 nan 0.000 0.506 91 D N 2.053 122.487 120.400 0.056 0.000 2.363 91 D HA 0.031 4.711 4.640 0.067 0.000 0.214 91 D C 0.520 176.980 176.300 0.266 0.000 1.093 91 D CA 0.010 54.078 54.000 0.113 0.000 0.837 91 D CB 0.013 40.887 40.800 0.122 0.000 0.948 91 D HN 0.630 nan 8.370 nan 0.000 0.507 92 Y N 0.957 121.327 120.300 0.118 0.000 2.176 92 Y HA 0.127 4.716 4.550 0.066 0.000 0.291 92 Y C 0.533 176.431 175.900 -0.003 0.000 1.122 92 Y CA 0.990 59.123 58.100 0.055 0.000 1.128 92 Y CB -0.001 38.472 38.460 0.021 0.000 1.005 92 Y HN -0.038 nan 8.280 nan 0.000 0.509 93 S N 0.027 115.558 115.700 -0.281 0.000 2.556 93 S HA 0.414 4.924 4.470 0.067 0.000 0.271 93 S C -1.240 173.287 174.600 -0.122 0.000 1.135 93 S CA -1.194 56.832 58.200 -0.290 0.000 0.858 93 S CB 1.320 64.303 63.200 -0.362 0.000 1.114 93 S HN 0.250 nan 8.310 nan 0.000 0.468 94 N N 2.202 120.841 118.700 -0.101 0.000 2.374 94 N HA 0.302 5.082 4.740 0.067 0.000 0.241 94 N C -2.527 172.957 175.510 -0.044 0.000 1.262 94 N CA -0.756 52.257 53.050 -0.061 0.000 0.880 94 N CB -0.591 37.866 38.487 -0.050 0.000 1.105 94 N HN 0.532 nan 8.380 nan 0.000 0.438 95 P HA 0.115 nan 4.420 nan 0.000 0.268 95 P C -0.181 177.094 177.300 -0.042 0.000 1.205 95 P CA -0.086 62.999 63.100 -0.025 0.000 0.771 95 P CB 0.517 32.213 31.700 -0.007 0.000 0.858 96 L N 2.515 123.699 121.223 -0.065 0.000 2.410 96 L HA 0.292 4.673 4.340 0.067 0.000 0.273 96 L C 0.697 177.470 176.870 -0.162 0.000 1.152 96 L CA 0.201 54.955 54.840 -0.143 0.000 0.855 96 L CB 0.087 42.040 42.059 -0.176 0.000 1.129 96 L HN 0.473 nan 8.230 nan 0.000 0.463 97 T N -0.483 113.936 114.554 -0.224 0.000 2.861 97 T HA 0.635 5.025 4.350 0.067 0.000 0.287 97 T C -0.535 174.000 174.700 -0.275 0.000 1.003 97 T CA -0.697 61.324 62.100 -0.131 0.000 0.977 97 T CB 1.301 70.152 68.868 -0.030 0.000 0.996 97 T HN 0.089 nan 8.240 nan 0.000 0.448 98 F N 0.799 120.721 119.950 -0.045 0.000 2.450 98 F HA 0.717 5.289 4.527 0.075 0.000 0.328 98 F C 1.372 177.187 175.800 0.025 0.000 1.068 98 F CA -0.467 57.503 58.000 -0.050 0.000 1.007 98 F CB 1.032 39.938 39.000 -0.156 0.000 1.251 98 F HN 0.938 nan 8.300 nan 0.000 0.492 99 G N -0.280 108.691 108.800 0.284 0.000 2.563 99 G HA2 0.402 4.402 3.960 0.067 0.000 0.283 99 G HA3 0.402 4.402 3.960 0.067 0.000 0.283 99 G C 0.884 175.989 174.900 0.342 0.000 1.309 99 G CA -0.266 44.980 45.100 0.243 0.000 1.022 99 G HN 0.875 nan 8.290 nan 0.000 0.501 100 G N -1.822 107.125 108.800 0.246 0.000 2.683 100 G HA2 0.485 4.486 3.960 0.067 0.000 0.213 100 G HA3 0.485 4.486 3.960 0.067 0.000 0.213 100 G C 0.913 175.899 174.900 0.143 0.000 1.142 100 G CA 0.944 46.167 45.100 0.205 0.000 0.793 100 G HN 1.978 nan 8.290 nan 0.000 0.534 101 G N -1.664 107.162 108.800 0.043 0.000 2.663 101 G HA2 0.220 4.220 3.960 0.067 0.000 0.686 101 G HA3 0.220 4.220 3.960 0.067 0.000 0.686 101 G C -0.649 174.207 174.900 -0.072 0.000 1.246 101 G CA -0.396 44.510 45.100 -0.324 0.000 0.795 101 G HN 0.658 nan 8.290 nan 0.000 0.627 102 T N 1.183 115.718 114.554 -0.032 0.000 2.881 102 T HA 0.612 5.002 4.350 0.067 0.000 0.290 102 T C -0.116 174.623 174.700 0.065 0.000 1.000 102 T CA -0.661 61.477 62.100 0.064 0.000 0.978 102 T CB 2.022 70.978 68.868 0.146 0.000 0.997 102 T HN 0.682 nan 8.240 nan 0.000 0.443 103 K N 3.299 123.731 120.400 0.053 0.000 2.265 103 K HA 0.507 4.867 4.320 0.067 0.000 0.267 103 K C -0.651 176.017 176.600 0.112 0.000 0.994 103 K CA -0.705 55.618 56.287 0.059 0.000 0.860 103 K CB 0.672 33.187 32.500 0.024 0.000 1.099 103 K HN 0.528 nan 8.250 nan 0.000 0.448 104 L N 4.579 125.900 121.223 0.164 0.000 2.361 104 L HA 0.206 4.587 4.340 0.067 0.000 0.278 104 L C 0.197 177.144 176.870 0.129 0.000 1.113 104 L CA -0.042 54.891 54.840 0.155 0.000 0.849 104 L CB 0.619 42.802 42.059 0.206 0.000 1.155 104 L HN 0.547 nan 8.230 nan 0.000 0.452 105 E N 3.468 123.747 120.200 0.131 0.000 2.212 105 E HA 0.405 4.795 4.350 0.067 0.000 0.268 105 E C -1.026 175.664 176.600 0.150 0.000 0.902 105 E CA -0.986 55.513 56.400 0.165 0.000 0.779 105 E CB 3.206 33.042 29.700 0.227 0.000 1.172 105 E HN 0.267 nan 8.360 nan 0.000 0.409 106 L N 2.127 123.428 121.223 0.129 0.000 2.334 106 L HA 0.296 4.677 4.340 0.067 0.000 0.277 106 L C 0.306 177.234 176.870 0.097 0.000 1.075 106 L CA -0.139 54.751 54.840 0.082 0.000 0.804 106 L CB 0.902 42.976 42.059 0.024 0.000 1.174 106 L HN 0.355 nan 8.230 nan 0.000 0.438 107 K N 3.165 123.603 120.400 0.064 0.000 2.180 107 K HA 0.518 4.878 4.320 0.067 0.000 0.251 107 K C -0.587 175.898 176.600 -0.192 0.000 1.014 107 K CA -0.239 56.063 56.287 0.025 0.000 0.913 107 K CB 0.572 33.100 32.500 0.046 0.000 1.008 107 K HN 0.815 nan 8.250 nan 0.000 0.490 108 R N -0.047 120.205 120.500 -0.414 0.000 2.789 108 R HA 0.464 4.844 4.340 0.067 0.000 0.279 108 R C -1.836 174.215 176.300 -0.415 0.000 1.010 108 R CA -0.737 55.103 56.100 -0.434 0.000 0.855 108 R CB 0.204 30.187 30.300 -0.529 0.000 1.312 108 R HN 0.505 nan 8.270 nan 0.000 0.479 109 A N 0.708 123.391 122.820 -0.228 0.000 2.371 109 A HA 0.405 4.765 4.320 0.067 0.000 0.257 109 A C -0.620 176.978 177.584 0.023 0.000 1.089 109 A CA -0.398 51.597 52.037 -0.071 0.000 0.794 109 A CB -0.068 18.919 19.000 -0.022 0.000 1.029 109 A HN 0.634 nan 8.150 nan 0.000 0.488 110 D N 0.311 120.830 120.400 0.197 0.000 2.400 110 D HA 0.418 5.098 4.640 0.067 0.000 0.238 110 D C 0.021 176.478 176.300 0.262 0.000 1.157 110 D CA 1.250 55.467 54.000 0.361 0.000 0.889 110 D CB 0.788 41.763 40.800 0.293 0.000 1.199 110 D HN 0.764 nan 8.370 nan 0.000 0.436 111 A N 0.407 123.432 122.820 0.342 0.000 2.485 111 A HA 0.601 4.962 4.320 0.067 0.000 0.285 111 A C -0.443 177.282 177.584 0.235 0.000 1.045 111 A CA -0.663 51.517 52.037 0.237 0.000 0.792 111 A CB 1.175 20.292 19.000 0.195 0.000 1.307 111 A HN 0.583 nan 8.150 nan 0.000 0.406 112 A N 3.888 126.785 122.820 0.127 0.000 2.386 112 A HA 0.753 5.113 4.320 0.067 0.000 0.248 112 A C -2.152 175.419 177.584 -0.023 0.000 1.082 112 A CA -1.225 50.794 52.037 -0.030 0.000 0.789 112 A CB -0.265 18.749 19.000 0.023 0.000 1.025 112 A HN 0.615 nan 8.150 nan 0.000 0.490 113 P HA 0.155 nan 4.420 nan 0.000 0.276 113 P C -0.558 176.777 177.300 0.058 0.000 1.230 113 P CA 0.070 63.190 63.100 0.034 0.000 0.776 113 P CB 0.638 32.246 31.700 -0.154 0.000 0.888 114 T N 3.143 117.762 114.554 0.108 0.000 2.855 114 T HA 0.194 4.585 4.350 0.067 0.000 0.290 114 T C 0.474 175.234 174.700 0.101 0.000 0.941 114 T CA -0.150 61.997 62.100 0.079 0.000 1.030 114 T CB -0.267 68.646 68.868 0.075 0.000 0.935 114 T HN 0.116 nan 8.240 nan 0.000 0.564 115 V N 3.518 123.466 119.914 0.057 0.000 2.546 115 V HA 0.575 4.735 4.120 0.067 0.000 0.284 115 V C 0.446 176.573 176.094 0.054 0.000 1.050 115 V CA -0.323 62.008 62.300 0.052 0.000 0.981 115 V CB 1.593 33.406 31.823 -0.016 0.000 0.990 115 V HN 0.803 nan 8.190 nan 0.000 0.474 116 S N 4.761 120.520 115.700 0.099 0.000 2.546 116 S HA 0.695 5.205 4.470 0.067 0.000 0.272 116 S C -1.194 173.428 174.600 0.037 0.000 1.140 116 S CA -0.544 57.680 58.200 0.039 0.000 0.920 116 S CB 1.324 64.616 63.200 0.154 0.000 1.083 116 S HN 0.705 nan 8.310 nan 0.000 0.476 117 I N 4.009 124.499 120.570 -0.133 0.000 2.545 117 I HA 0.681 4.891 4.170 0.067 0.000 0.292 117 I C -1.999 174.006 176.117 -0.187 0.000 1.040 117 I CA -1.031 60.291 61.300 0.036 0.000 1.068 117 I CB 1.093 39.195 38.000 0.170 0.000 1.251 117 I HN 0.624 nan 8.210 nan 0.000 0.424 118 F N 6.959 126.935 119.950 0.044 0.000 2.518 118 F HA 0.570 5.139 4.527 0.069 0.000 0.323 118 F C -2.227 173.495 175.800 -0.130 0.000 1.129 118 F CA -2.576 55.377 58.000 -0.077 0.000 0.920 118 F CB 1.095 40.075 39.000 -0.033 0.000 1.160 118 F HN 0.264 nan 8.300 nan 0.000 0.440 119 P HA 0.022 nan 4.420 nan 0.000 0.270 119 P C -2.438 174.821 177.300 -0.068 0.000 1.221 119 P CA -0.669 62.313 63.100 -0.196 0.000 0.788 119 P CB -0.257 31.175 31.700 -0.447 0.000 0.904 120 P HA 0.008 nan 4.420 nan 0.000 0.267 120 P C -0.190 177.022 177.300 -0.146 0.000 1.205 120 P CA 0.167 63.139 63.100 -0.214 0.000 0.765 120 P CB 0.175 31.604 31.700 -0.453 0.000 0.828 121 S N 1.878 117.514 115.700 -0.107 0.000 2.573 121 S HA 0.035 4.545 4.470 0.067 0.000 0.277 121 S C 1.486 176.039 174.600 -0.078 0.000 1.346 121 S CA -0.258 57.898 58.200 -0.072 0.000 1.034 121 S CB 0.035 63.199 63.200 -0.059 0.000 0.879 121 S HN 0.408 nan 8.310 nan 0.000 0.528 122 S N 1.808 117.479 115.700 -0.049 0.000 2.365 122 S HA -0.159 4.351 4.470 0.067 0.000 0.225 122 S C 1.935 176.509 174.600 -0.044 0.000 1.039 122 S CA 1.503 59.680 58.200 -0.039 0.000 1.033 122 S CB -0.601 62.587 63.200 -0.019 0.000 0.887 122 S HN 0.829 nan 8.310 nan 0.000 0.447 123 E N 1.086 121.262 120.200 -0.041 0.000 2.147 123 E HA -0.276 4.115 4.350 0.067 0.000 0.199 123 E C 2.103 178.673 176.600 -0.049 0.000 1.005 123 E CA 1.317 57.694 56.400 -0.039 0.000 0.810 123 E CB -0.332 29.346 29.700 -0.037 0.000 0.736 123 E HN 0.668 nan 8.360 nan 0.000 0.460 124 Q N 0.226 119.985 119.800 -0.069 0.000 2.089 124 Q HA 0.016 4.396 4.340 0.067 0.000 0.195 124 Q C 2.365 178.313 176.000 -0.087 0.000 0.963 124 Q CA 0.318 56.070 55.803 -0.085 0.000 0.834 124 Q CB 0.134 28.802 28.738 -0.116 0.000 0.906 124 Q HN 0.223 nan 8.270 nan 0.000 0.452 125 L N 0.422 121.587 121.223 -0.097 0.000 2.456 125 L HA -0.119 4.261 4.340 0.067 0.000 0.224 125 L C 2.069 178.916 176.870 -0.039 0.000 1.148 125 L CA 0.840 55.632 54.840 -0.079 0.000 0.825 125 L CB -0.396 41.613 42.059 -0.083 0.000 0.937 125 L HN 0.319 nan 8.230 nan 0.000 0.450 126 T N -0.994 113.539 114.554 -0.035 0.000 2.737 126 T HA -0.134 4.256 4.350 0.067 0.000 0.265 126 T C 1.944 176.631 174.700 -0.021 0.000 1.038 126 T CA 1.641 63.728 62.100 -0.022 0.000 1.144 126 T CB -0.041 68.814 68.868 -0.022 0.000 0.866 126 T HN 0.280 nan 8.240 nan 0.000 0.434 127 S N -0.039 115.643 115.700 -0.030 0.000 2.607 127 S HA 0.300 4.811 4.470 0.067 0.000 0.224 127 S C 1.805 176.390 174.600 -0.025 0.000 0.969 127 S CA 0.598 58.782 58.200 -0.027 0.000 0.927 127 S CB -0.122 63.058 63.200 -0.034 0.000 0.772 127 S HN 0.771 nan 8.310 nan 0.000 0.533 128 G N 0.537 109.323 108.800 -0.024 0.000 2.176 128 G HA2 -0.125 3.876 3.960 0.067 0.000 0.232 128 G HA3 -0.125 3.876 3.960 0.067 0.000 0.232 128 G C 0.187 175.071 174.900 -0.026 0.000 0.986 128 G CA -0.291 44.800 45.100 -0.016 0.000 0.643 128 G HN 0.864 nan 8.290 nan 0.000 0.522 129 G N -1.148 107.620 108.800 -0.052 0.000 2.685 129 G HA2 0.876 4.876 3.960 0.067 0.000 0.298 129 G HA3 0.876 4.876 3.960 0.067 0.000 0.298 129 G C -0.454 174.365 174.900 -0.134 0.000 1.277 129 G CA -0.054 45.002 45.100 -0.073 0.000 0.986 129 G HN 1.701 nan 8.290 nan 0.000 0.487 130 A N 0.406 123.124 122.820 -0.171 0.000 2.872 130 A HA 0.643 5.003 4.320 0.067 0.000 0.305 130 A C -0.155 177.259 177.584 -0.283 0.000 1.171 130 A CA -0.394 51.455 52.037 -0.314 0.000 0.782 130 A CB 0.576 19.287 19.000 -0.482 0.000 1.329 130 A HN 0.676 nan 8.150 nan 0.000 0.432 131 S N 0.538 116.097 115.700 -0.235 0.000 2.523 131 S HA 0.453 4.963 4.470 0.067 0.000 0.275 131 S C 0.145 174.613 174.600 -0.220 0.000 1.281 131 S CA -0.240 57.828 58.200 -0.219 0.000 1.050 131 S CB 1.198 64.295 63.200 -0.172 0.000 0.937 131 S HN 0.590 nan 8.310 nan 0.000 0.492 132 V N 5.002 124.767 119.914 -0.249 0.000 2.334 132 V HA 0.312 4.473 4.120 0.067 0.000 0.281 132 V C 0.029 176.102 176.094 -0.036 0.000 1.016 132 V CA -0.564 61.667 62.300 -0.116 0.000 0.832 132 V CB 1.368 33.085 31.823 -0.176 0.000 0.999 132 V HN 0.665 nan 8.190 nan 0.000 0.439 133 V N 3.816 123.775 119.914 0.074 0.000 2.743 133 V HA 0.467 4.627 4.120 0.067 0.000 0.301 133 V C 0.037 176.236 176.094 0.174 0.000 1.057 133 V CA -0.355 61.938 62.300 -0.012 0.000 1.006 133 V CB 1.718 33.337 31.823 -0.340 0.000 1.024 133 V HN 0.961 nan 8.190 nan 0.000 0.473 134 c N 5.003 123.606 118.600 0.006 0.000 2.887 134 c HA 0.532 5.142 4.570 0.067 0.000 0.379 134 c C -0.818 173.251 174.090 -0.036 0.000 1.064 134 c CA -0.881 55.490 56.329 0.069 0.000 1.282 134 c CB -0.490 42.038 42.510 0.030 0.000 1.749 134 c HN 0.653 nan 8.230 nan 0.000 0.489 135 F N 5.144 125.232 119.950 0.230 0.000 2.384 135 F HA 0.671 5.234 4.527 0.060 0.000 0.338 135 F C 0.246 176.120 175.800 0.123 0.000 1.103 135 F CA -0.660 57.438 58.000 0.164 0.000 1.157 135 F CB 1.101 40.229 39.000 0.213 0.000 1.167 135 F HN 0.294 nan 8.300 nan 0.000 0.529 136 L N 4.082 125.491 121.223 0.311 0.000 2.481 136 L HA 0.309 4.690 4.340 0.067 0.000 0.255 136 L C -0.293 176.809 176.870 0.387 0.000 1.192 136 L CA -0.290 54.691 54.840 0.235 0.000 0.924 136 L CB 0.223 42.337 42.059 0.092 0.000 1.179 136 L HN 0.474 nan 8.230 nan 0.000 0.491 137 N N 1.018 119.894 118.700 0.293 0.000 2.463 137 N HA 0.216 4.996 4.740 0.067 0.000 0.270 137 N C 0.071 175.721 175.510 0.234 0.000 1.205 137 N CA -0.477 52.709 53.050 0.226 0.000 0.974 137 N CB 0.748 39.302 38.487 0.113 0.000 1.197 137 N HN 0.409 nan 8.380 nan 0.000 0.504 138 N N -0.212 118.533 118.700 0.074 0.000 2.686 138 N HA -0.218 4.562 4.740 0.067 0.000 0.261 138 N C -1.190 174.359 175.510 0.065 0.000 1.001 138 N CA 0.670 53.722 53.050 0.002 0.000 0.764 138 N CB -1.317 37.185 38.487 0.025 0.000 0.898 138 N HN 0.361 nan 8.380 nan 0.000 0.544 139 F N -1.981 118.034 119.950 0.108 0.000 2.585 139 F HA 0.834 5.403 4.527 0.070 0.000 0.350 139 F C -0.246 175.755 175.800 0.335 0.000 1.074 139 F CA -1.472 56.596 58.000 0.114 0.000 1.032 139 F CB 1.103 40.030 39.000 -0.121 0.000 1.330 139 F HN -0.002 nan 8.300 nan 0.000 0.495 140 Y N 0.873 121.470 120.300 0.495 0.000 2.376 140 Y HA 0.512 5.100 4.550 0.064 0.000 0.321 140 Y C -3.181 173.052 175.900 0.556 0.000 1.189 140 Y CA -2.294 56.092 58.100 0.476 0.000 1.069 140 Y CB 2.191 40.779 38.460 0.213 0.000 1.292 140 Y HN 0.420 nan 8.280 nan 0.000 0.430 141 P HA 0.286 nan 4.420 nan 0.000 0.282 141 P C 0.026 177.394 177.300 0.114 0.000 1.287 141 P CA -0.410 62.418 63.100 -0.454 0.000 0.792 141 P CB 1.166 32.592 31.700 -0.455 0.000 1.163 142 K N 0.163 120.450 120.400 -0.188 0.000 2.152 142 K HA -0.171 4.189 4.320 0.067 0.000 0.206 142 K C -0.198 176.408 176.600 0.010 0.000 1.048 142 K CA 1.356 57.480 56.287 -0.271 0.000 0.933 142 K CB -0.887 31.152 32.500 -0.768 0.000 0.721 142 K HN 0.608 nan 8.250 nan 0.000 0.447 143 D N 0.965 121.316 120.400 -0.082 0.000 2.346 143 D HA 0.096 4.776 4.640 0.067 0.000 0.267 143 D C -0.302 175.971 176.300 -0.046 0.000 1.320 143 D CA 0.146 54.096 54.000 -0.083 0.000 0.951 143 D CB 0.313 41.027 40.800 -0.143 0.000 1.079 143 D HN 0.165 nan 8.370 nan 0.000 0.509 144 I N 1.632 122.226 120.570 0.039 0.000 2.722 144 I HA 0.311 4.521 4.170 0.067 0.000 0.295 144 I C -1.624 174.514 176.117 0.036 0.000 1.161 144 I CA -1.006 60.303 61.300 0.015 0.000 1.032 144 I CB 1.975 39.880 38.000 -0.158 0.000 1.244 144 I HN 0.401 nan 8.210 nan 0.000 0.421 145 N N 6.821 125.523 118.700 0.004 0.000 2.417 145 N HA 0.390 5.170 4.740 0.067 0.000 0.274 145 N C -1.675 173.826 175.510 -0.015 0.000 0.987 145 N CA -0.243 52.817 53.050 0.018 0.000 0.912 145 N CB 2.218 40.705 38.487 -0.000 0.000 1.177 145 N HN 0.467 nan 8.380 nan 0.000 0.490 146 V N 3.012 122.917 119.914 -0.014 0.000 2.667 146 V HA 0.634 4.794 4.120 0.067 0.000 0.308 146 V C -0.963 175.073 176.094 -0.096 0.000 1.048 146 V CA -0.594 61.648 62.300 -0.097 0.000 0.928 146 V CB 1.674 33.418 31.823 -0.130 0.000 1.004 146 V HN 0.716 nan 8.190 nan 0.000 0.444 147 K N 5.358 125.649 120.400 -0.182 0.000 2.565 147 K HA 0.387 4.747 4.320 0.067 0.000 0.249 147 K C -1.686 174.825 176.600 -0.148 0.000 0.958 147 K CA -0.604 55.623 56.287 -0.101 0.000 0.806 147 K CB 1.339 33.812 32.500 -0.045 0.000 1.194 147 K HN 0.778 nan 8.250 nan 0.000 0.434 148 W N 2.841 124.143 121.300 0.003 0.000 2.253 148 W HA 0.407 5.104 4.660 0.062 0.000 0.348 148 W C 0.037 176.544 176.519 -0.019 0.000 1.229 148 W CA -0.322 57.024 57.345 0.002 0.000 1.335 148 W CB 0.998 30.466 29.460 0.014 0.000 1.165 148 W HN 0.228 nan 8.180 nan 0.000 0.631 149 K N 2.419 122.997 120.400 0.297 0.000 2.553 149 K HA 0.436 4.796 4.320 0.067 0.000 0.250 149 K C -1.264 175.345 176.600 0.015 0.000 0.953 149 K CA -0.657 55.689 56.287 0.098 0.000 0.800 149 K CB 1.840 34.356 32.500 0.027 0.000 1.243 149 K HN 0.295 nan 8.250 nan 0.000 0.435 150 I N 2.117 122.625 120.570 -0.104 0.000 2.474 150 I HA 0.142 4.352 4.170 0.067 0.000 0.294 150 I C -0.245 175.746 176.117 -0.210 0.000 1.005 150 I CA -0.635 60.476 61.300 -0.315 0.000 1.113 150 I CB 1.748 39.477 38.000 -0.452 0.000 1.289 150 I HN 0.669 nan 8.210 nan 0.000 0.436 151 D N 5.268 125.525 120.400 -0.239 0.000 2.730 151 D HA -0.217 4.464 4.640 0.067 0.000 0.227 151 D C 1.242 177.496 176.300 -0.077 0.000 1.196 151 D CA 1.623 55.548 54.000 -0.124 0.000 0.620 151 D CB -0.790 39.988 40.800 -0.037 0.000 1.012 151 D HN 1.132 nan 8.370 nan 0.000 0.411 152 G N -1.205 107.547 108.800 -0.080 0.000 2.304 152 G HA2 -0.340 3.661 3.960 0.067 0.000 0.252 152 G HA3 -0.340 3.661 3.960 0.067 0.000 0.252 152 G C 0.418 175.298 174.900 -0.033 0.000 1.014 152 G CA 0.653 45.724 45.100 -0.048 0.000 0.619 152 G HN 1.037 nan 8.290 nan 0.000 0.525 153 S N 0.726 116.406 115.700 -0.032 0.000 2.525 153 S HA 0.585 5.096 4.470 0.067 0.000 0.278 153 S C 0.053 174.649 174.600 -0.007 0.000 1.234 153 S CA -0.409 57.782 58.200 -0.016 0.000 1.058 153 S CB 2.357 65.550 63.200 -0.010 0.000 0.983 153 S HN 0.454 nan 8.310 nan 0.000 0.495 154 E N 1.293 121.498 120.200 0.008 0.000 2.493 154 E HA -0.034 4.356 4.350 0.067 0.000 0.255 154 E C -0.133 176.490 176.600 0.039 0.000 0.999 154 E CA 0.088 56.506 56.400 0.031 0.000 0.934 154 E CB 0.366 30.082 29.700 0.026 0.000 0.940 154 E HN 0.511 nan 8.360 nan 0.000 0.473 155 R N 3.142 123.686 120.500 0.073 0.000 2.387 155 R HA 0.099 4.479 4.340 0.067 0.000 0.314 155 R C 0.508 176.860 176.300 0.087 0.000 0.958 155 R CA -0.078 56.056 56.100 0.056 0.000 0.846 155 R CB 0.804 31.123 30.300 0.033 0.000 1.147 155 R HN 0.591 nan 8.270 nan 0.000 0.447 156 Q N 1.857 121.688 119.800 0.051 0.000 2.431 156 Q HA 0.286 4.667 4.340 0.067 0.000 0.244 156 Q C -0.205 175.817 176.000 0.035 0.000 0.880 156 Q CA -0.297 55.541 55.803 0.058 0.000 0.954 156 Q CB 0.254 29.021 28.738 0.048 0.000 1.105 156 Q HN 0.380 nan 8.270 nan 0.000 0.558 157 N N 0.888 119.595 118.700 0.011 0.000 2.514 157 N HA 0.276 5.056 4.740 0.067 0.000 0.277 157 N C 0.451 175.944 175.510 -0.030 0.000 1.126 157 N CA 1.206 54.255 53.050 -0.002 0.000 0.978 157 N CB 1.488 39.973 38.487 -0.003 0.000 1.106 157 N HN 0.528 nan 8.380 nan 0.000 0.461 158 G N -0.291 108.487 108.800 -0.035 0.000 2.184 158 G HA2 -0.242 3.758 3.960 0.067 0.000 0.206 158 G HA3 -0.242 3.758 3.960 0.067 0.000 0.206 158 G C 0.066 174.905 174.900 -0.101 0.000 0.995 158 G CA 0.207 45.263 45.100 -0.073 0.000 0.651 158 G HN 0.628 nan 8.290 nan 0.000 0.511 159 V N -1.064 118.816 119.914 -0.056 0.000 2.743 159 V HA 0.897 5.057 4.120 0.067 0.000 0.301 159 V C 0.254 176.349 176.094 0.000 0.000 1.057 159 V CA -1.050 61.232 62.300 -0.030 0.000 1.006 159 V CB 2.070 33.948 31.823 0.092 0.000 1.024 159 V HN 0.694 nan 8.190 nan 0.000 0.473 160 L N 3.803 125.021 121.223 -0.008 0.000 2.438 160 L HA 0.636 5.016 4.340 0.067 0.000 0.270 160 L C -0.750 176.071 176.870 -0.082 0.000 0.972 160 L CA -0.319 54.505 54.840 -0.027 0.000 0.831 160 L CB 1.828 43.863 42.059 -0.041 0.000 1.273 160 L HN 0.957 nan 8.230 nan 0.000 0.405 161 N N 2.226 120.815 118.700 -0.184 0.000 2.284 161 N HA 0.621 5.401 4.740 0.067 0.000 0.300 161 N C -1.448 173.618 175.510 -0.740 0.000 1.047 161 N CA -0.756 51.995 53.050 -0.500 0.000 0.821 161 N CB 2.162 40.197 38.487 -0.752 0.000 1.337 161 N HN 0.418 nan 8.380 nan 0.000 0.482 162 S N 0.597 115.923 115.700 -0.624 0.000 2.600 162 S HA 0.553 5.063 4.470 0.067 0.000 0.300 162 S C -1.189 173.167 174.600 -0.406 0.000 1.087 162 S CA -0.837 57.170 58.200 -0.321 0.000 0.965 162 S CB 1.698 64.874 63.200 -0.039 0.000 1.089 162 S HN 0.439 nan 8.310 nan 0.000 0.496 163 W N 0.779 122.144 121.300 0.108 0.000 2.962 163 W HA 0.496 5.173 4.660 0.028 0.000 0.341 163 W C -0.373 176.209 176.519 0.106 0.000 1.155 163 W CA -0.865 56.554 57.345 0.124 0.000 1.165 163 W CB 1.854 31.376 29.460 0.104 0.000 1.435 163 W HN 0.713 nan 8.180 nan 0.000 0.546 164 T N -1.569 113.178 114.554 0.321 0.000 2.950 164 T HA 0.296 4.686 4.350 0.067 0.000 0.288 164 T C -0.360 174.494 174.700 0.257 0.000 1.035 164 T CA -0.643 61.588 62.100 0.218 0.000 1.028 164 T CB 2.621 71.569 68.868 0.132 0.000 1.109 164 T HN 0.170 nan 8.240 nan 0.000 0.514 165 D N -0.273 120.244 120.400 0.195 0.000 2.447 165 D HA 0.127 4.807 4.640 0.067 0.000 0.265 165 D C 0.101 176.509 176.300 0.179 0.000 1.250 165 D CA -0.457 53.685 54.000 0.238 0.000 1.046 165 D CB 0.871 41.761 40.800 0.149 0.000 1.095 165 D HN 0.592 nan 8.370 nan 0.000 0.555 166 Q N 0.876 120.732 119.800 0.093 0.000 2.239 166 Q HA -0.025 4.355 4.340 0.067 0.000 0.286 166 Q C -0.764 175.161 176.000 -0.124 0.000 1.102 166 Q CA 0.215 55.872 55.803 -0.242 0.000 0.936 166 Q CB 0.303 28.942 28.738 -0.166 0.000 1.127 166 Q HN 0.259 nan 8.270 nan 0.000 0.380 167 D N 1.528 121.830 120.400 -0.163 0.000 2.488 167 D HA -0.061 4.619 4.640 0.067 0.000 0.238 167 D C 0.641 176.889 176.300 -0.087 0.000 1.138 167 D CA 0.596 54.537 54.000 -0.098 0.000 0.873 167 D CB 0.925 41.663 40.800 -0.104 0.000 1.183 167 D HN 0.554 nan 8.370 nan 0.000 0.458 168 S N 3.583 119.252 115.700 -0.052 0.000 2.370 168 S HA -0.203 4.307 4.470 0.067 0.000 0.226 168 S C 1.320 175.892 174.600 -0.047 0.000 1.033 168 S CA 0.890 59.066 58.200 -0.040 0.000 1.011 168 S CB -0.188 62.998 63.200 -0.023 0.000 0.852 168 S HN 0.576 nan 8.310 nan 0.000 0.457 169 K N 1.294 121.664 120.400 -0.049 0.000 2.446 169 K HA 0.138 4.498 4.320 0.067 0.000 0.203 169 K C -0.017 176.546 176.600 -0.060 0.000 1.027 169 K CA 0.734 56.993 56.287 -0.048 0.000 1.166 169 K CB 0.132 32.609 32.500 -0.038 0.000 0.869 169 K HN 0.739 nan 8.250 nan 0.000 0.504 170 D N -3.172 117.179 120.400 -0.082 0.000 2.738 170 D HA -0.043 4.638 4.640 0.067 0.000 0.345 170 D C -0.616 175.602 176.300 -0.136 0.000 1.465 170 D CA -0.271 53.673 54.000 -0.094 0.000 0.935 170 D CB 0.058 40.813 40.800 -0.076 0.000 1.543 170 D HN -0.149 nan 8.370 nan 0.000 0.399 171 S N -0.511 115.097 115.700 -0.153 0.000 3.549 171 S HA -0.182 4.328 4.470 0.067 0.000 0.366 171 S C 0.091 174.518 174.600 -0.287 0.000 1.012 171 S CA 1.288 59.363 58.200 -0.209 0.000 1.141 171 S CB -1.878 61.203 63.200 -0.199 0.000 0.910 171 S HN 0.670 nan 8.310 nan 0.000 0.471 172 T N 0.161 114.531 114.554 -0.306 0.000 2.908 172 T HA 0.660 5.051 4.350 0.067 0.000 0.290 172 T C -0.625 173.791 174.700 -0.475 0.000 1.034 172 T CA -0.463 61.436 62.100 -0.335 0.000 1.010 172 T CB 0.727 69.505 68.868 -0.151 0.000 1.068 172 T HN 0.187 nan 8.240 nan 0.000 0.481 173 Y N 0.487 120.620 120.300 -0.278 0.000 2.453 173 Y HA 0.678 5.259 4.550 0.051 0.000 0.326 173 Y C 0.757 176.253 175.900 -0.673 0.000 1.186 173 Y CA -0.724 57.131 58.100 -0.408 0.000 1.200 173 Y CB 1.586 39.811 38.460 -0.391 0.000 1.247 173 Y HN 0.453 nan 8.280 nan 0.000 0.482 174 S N 2.197 117.810 115.700 -0.145 0.000 2.569 174 S HA 0.621 5.131 4.470 0.067 0.000 0.280 174 S C -1.228 173.524 174.600 0.255 0.000 1.111 174 S CA -0.897 57.307 58.200 0.007 0.000 0.887 174 S CB 1.738 64.960 63.200 0.036 0.000 1.095 174 S HN 0.617 nan 8.310 nan 0.000 0.476 175 M N 2.115 121.942 119.600 0.378 0.000 2.464 175 M HA 0.543 5.063 4.480 0.067 0.000 0.308 175 M C -1.010 175.362 176.300 0.120 0.000 1.127 175 M CA -0.375 55.039 55.300 0.190 0.000 0.913 175 M CB 2.041 34.763 32.600 0.202 0.000 1.689 175 M HN 0.654 nan 8.290 nan 0.000 0.445 176 S N 1.439 117.119 115.700 -0.033 0.000 2.537 176 S HA 0.688 5.198 4.470 0.067 0.000 0.301 176 S C -1.239 173.287 174.600 -0.123 0.000 1.092 176 S CA -0.423 57.782 58.200 0.008 0.000 1.048 176 S CB 1.651 64.881 63.200 0.050 0.000 1.053 176 S HN 0.690 nan 8.310 nan 0.000 0.501 177 S N 2.320 117.985 115.700 -0.059 0.000 2.677 177 S HA 0.629 5.139 4.470 0.067 0.000 0.283 177 S C -1.306 173.387 174.600 0.155 0.000 1.159 177 S CA -0.476 57.757 58.200 0.056 0.000 1.001 177 S CB 1.113 64.388 63.200 0.125 0.000 1.032 177 S HN 0.731 nan 8.310 nan 0.000 0.487 178 T N 4.657 119.253 114.554 0.069 0.000 2.807 178 T HA 0.485 4.875 4.350 0.067 0.000 0.279 178 T C -0.945 173.635 174.700 -0.201 0.000 0.993 178 T CA -0.462 61.611 62.100 -0.044 0.000 0.970 178 T CB 1.266 70.074 68.868 -0.100 0.000 0.950 178 T HN 0.483 nan 8.240 nan 0.000 0.441 179 L N 4.074 124.979 121.223 -0.529 0.000 2.264 179 L HA 0.448 4.828 4.340 0.067 0.000 0.287 179 L C -0.077 176.565 176.870 -0.381 0.000 1.039 179 L CA 0.033 54.489 54.840 -0.640 0.000 0.829 179 L CB 0.490 41.838 42.059 -1.185 0.000 1.211 179 L HN 0.643 nan 8.230 nan 0.000 0.427 180 T N 6.048 120.462 114.554 -0.234 0.000 2.806 180 T HA 0.573 4.963 4.350 0.067 0.000 0.290 180 T C 0.133 174.757 174.700 -0.127 0.000 0.966 180 T CA -0.297 61.702 62.100 -0.168 0.000 1.060 180 T CB 0.756 69.551 68.868 -0.121 0.000 0.927 180 T HN 0.411 nan 8.240 nan 0.000 0.485 181 L N 1.764 122.925 121.223 -0.103 0.000 2.183 181 L HA 0.679 5.059 4.340 0.067 0.000 0.253 181 L C 0.766 177.623 176.870 -0.022 0.000 1.048 181 L CA -1.325 53.492 54.840 -0.039 0.000 0.890 181 L CB 1.847 43.925 42.059 0.032 0.000 1.476 181 L HN 0.659 nan 8.230 nan 0.000 0.455 182 T N -3.798 110.770 114.554 0.023 0.000 2.944 182 T HA 0.299 4.689 4.350 0.067 0.000 0.284 182 T C 0.654 175.397 174.700 0.071 0.000 1.010 182 T CA -0.760 61.355 62.100 0.025 0.000 1.025 182 T CB 2.068 70.955 68.868 0.032 0.000 1.079 182 T HN 0.508 nan 8.240 nan 0.000 0.516 183 K N 0.614 121.046 120.400 0.054 0.000 2.032 183 K HA -0.183 4.178 4.320 0.067 0.000 0.209 183 K C 2.066 178.756 176.600 0.150 0.000 1.048 183 K CA 2.177 58.526 56.287 0.105 0.000 0.927 183 K CB -0.263 32.270 32.500 0.056 0.000 0.712 183 K HN 0.832 nan 8.250 nan 0.000 0.441 184 D N 0.370 120.830 120.400 0.101 0.000 2.092 184 D HA -0.238 4.442 4.640 0.067 0.000 0.193 184 D C 1.660 178.040 176.300 0.133 0.000 0.994 184 D CA 1.042 55.099 54.000 0.095 0.000 0.828 184 D CB -0.404 40.432 40.800 0.061 0.000 0.963 184 D HN 0.093 nan 8.370 nan 0.000 0.450 185 E N -0.048 120.240 120.200 0.148 0.000 2.160 185 E HA -0.185 4.206 4.350 0.067 0.000 0.195 185 E C 1.925 178.710 176.600 0.309 0.000 0.991 185 E CA 0.505 57.029 56.400 0.206 0.000 0.810 185 E CB -0.432 29.348 29.700 0.134 0.000 0.742 185 E HN 0.474 nan 8.360 nan 0.000 0.466 186 Y N 1.373 121.764 120.300 0.152 0.000 2.133 186 Y HA -0.153 4.437 4.550 0.067 0.000 0.287 186 Y C 2.035 178.068 175.900 0.223 0.000 1.134 186 Y CA 1.728 59.936 58.100 0.180 0.000 1.133 186 Y CB 0.008 38.498 38.460 0.051 0.000 0.987 186 Y HN -0.049 nan 8.280 nan 0.000 0.502 187 E N -0.076 120.213 120.200 0.148 0.000 2.338 187 E HA -0.076 4.314 4.350 0.067 0.000 0.197 187 E C 1.854 178.452 176.600 -0.003 0.000 1.007 187 E CA 0.660 57.092 56.400 0.054 0.000 0.849 187 E CB -0.134 29.617 29.700 0.086 0.000 0.774 187 E HN 0.382 nan 8.360 nan 0.000 0.506 188 R N -0.137 120.375 120.500 0.019 0.000 2.323 188 R HA 0.066 4.446 4.340 0.067 0.000 0.198 188 R C 0.297 176.323 176.300 -0.456 0.000 0.988 188 R CA 0.470 56.465 56.100 -0.176 0.000 1.041 188 R CB 0.091 30.279 30.300 -0.188 0.000 0.926 188 R HN 0.278 nan 8.270 nan 0.000 0.476 189 H N -1.697 117.305 119.070 -0.113 0.000 2.931 189 H HA 0.291 4.888 4.556 0.068 0.000 0.331 189 H C -0.018 175.179 175.328 -0.219 0.000 1.273 189 H CA -0.743 55.187 56.048 -0.198 0.000 1.171 189 H CB 1.835 31.407 29.762 -0.316 0.000 1.898 189 H HN -0.094 nan 8.280 nan 0.000 0.562 190 N N -0.650 117.948 118.700 -0.170 0.000 2.995 190 N HA -0.048 4.733 4.740 0.067 0.000 0.254 190 N C 0.015 175.369 175.510 -0.259 0.000 0.967 190 N CA -0.140 52.830 53.050 -0.133 0.000 1.054 190 N CB 0.366 38.806 38.487 -0.079 0.000 1.615 190 N HN 0.310 nan 8.380 nan 0.000 0.766 191 S N 0.009 115.521 115.700 -0.312 0.000 2.549 191 S HA 0.206 4.716 4.470 0.067 0.000 0.279 191 S C -1.317 172.878 174.600 -0.674 0.000 1.321 191 S CA -0.204 57.795 58.200 -0.336 0.000 1.054 191 S CB -0.026 63.054 63.200 -0.199 0.000 0.899 191 S HN 0.206 nan 8.310 nan 0.000 0.497 192 Y N 2.300 122.381 120.300 -0.365 0.000 2.332 192 Y HA 0.344 4.935 4.550 0.067 0.000 0.326 192 Y C 0.339 176.223 175.900 -0.026 0.000 0.978 192 Y CA -0.648 57.310 58.100 -0.236 0.000 1.205 192 Y CB 2.071 40.236 38.460 -0.491 0.000 1.131 192 Y HN 0.575 nan 8.280 nan 0.000 0.462 193 T N 2.427 117.084 114.554 0.171 0.000 2.797 193 T HA 0.261 4.652 4.350 0.067 0.000 0.279 193 T C -0.960 173.682 174.700 -0.098 0.000 0.991 193 T CA -0.538 61.601 62.100 0.066 0.000 0.979 193 T CB 0.986 69.850 68.868 -0.007 0.000 0.943 193 T HN 0.725 nan 8.240 nan 0.000 0.444 194 c N 4.933 123.301 118.600 -0.387 0.000 2.225 194 c HA 0.575 5.185 4.570 0.067 0.000 0.323 194 c C 0.249 174.082 174.090 -0.428 0.000 1.164 194 c CA -0.573 55.238 56.329 -0.863 0.000 1.565 194 c CB -1.466 40.523 42.510 -0.869 0.000 2.124 194 c HN 1.005 nan 8.230 nan 0.000 0.461 195 E N 4.208 124.199 120.200 -0.349 0.000 2.202 195 E HA 0.736 5.127 4.350 0.067 0.000 0.272 195 E C -0.859 175.632 176.600 -0.181 0.000 0.951 195 E CA -0.456 55.825 56.400 -0.200 0.000 0.813 195 E CB 1.816 31.433 29.700 -0.137 0.000 1.151 195 E HN 0.880 nan 8.360 nan 0.000 0.398 196 A N 2.891 125.632 122.820 -0.131 0.000 2.393 196 A HA 0.565 4.925 4.320 0.067 0.000 0.306 196 A C -0.858 176.683 177.584 -0.072 0.000 1.050 196 A CA -0.676 51.291 52.037 -0.117 0.000 0.724 196 A CB 1.905 20.819 19.000 -0.144 0.000 1.248 196 A HN 0.577 nan 8.150 nan 0.000 0.424 197 T N 1.351 115.877 114.554 -0.048 0.000 2.855 197 T HA 0.687 5.077 4.350 0.067 0.000 0.281 197 T C -0.722 173.996 174.700 0.030 0.000 1.007 197 T CA -0.080 62.011 62.100 -0.014 0.000 1.009 197 T CB 1.011 69.868 68.868 -0.019 0.000 0.983 197 T HN 0.820 nan 8.240 nan 0.000 0.455 198 H N 0.247 119.270 119.070 -0.079 0.000 3.046 198 H HA 0.330 4.925 4.556 0.065 0.000 0.361 198 H C 1.025 176.335 175.328 -0.031 0.000 1.235 198 H CA -0.872 55.129 56.048 -0.080 0.000 1.146 198 H CB 1.467 31.155 29.762 -0.123 0.000 1.859 198 H HN 0.554 nan 8.280 nan 0.000 0.548 199 K N 0.314 120.527 120.400 -0.311 0.000 2.089 199 K HA -0.218 4.142 4.320 0.067 0.000 0.210 199 K C 1.303 177.907 176.600 0.007 0.000 1.048 199 K CA 2.469 58.672 56.287 -0.141 0.000 0.926 199 K CB -0.672 31.708 32.500 -0.200 0.000 0.714 199 K HN 0.650 nan 8.250 nan 0.000 0.448 200 T N -1.415 113.214 114.554 0.125 0.000 2.848 200 T HA -0.133 4.257 4.350 0.067 0.000 0.269 200 T C 0.675 175.438 174.700 0.105 0.000 1.081 200 T CA 1.060 63.260 62.100 0.168 0.000 1.125 200 T CB -0.491 68.550 68.868 0.288 0.000 0.848 200 T HN 0.328 nan 8.240 nan 0.000 0.503 201 S N 0.806 116.558 115.700 0.087 0.000 2.557 201 S HA 0.472 4.982 4.470 0.067 0.000 0.291 201 S C 0.742 175.360 174.600 0.030 0.000 1.116 201 S CA -0.708 57.523 58.200 0.052 0.000 0.992 201 S CB 1.942 65.171 63.200 0.048 0.000 1.028 201 S HN 0.381 nan 8.310 nan 0.000 0.484 202 T N -0.451 114.115 114.554 0.020 0.000 3.160 202 T HA 0.198 4.588 4.350 0.067 0.000 0.257 202 T C 0.543 175.245 174.700 0.004 0.000 1.147 202 T CA 0.117 62.223 62.100 0.010 0.000 1.064 202 T CB -0.291 68.583 68.868 0.009 0.000 0.949 202 T HN 0.482 nan 8.240 nan 0.000 0.526 203 S N 1.066 116.769 115.700 0.004 0.000 2.638 203 S HA 0.600 5.110 4.470 0.067 0.000 0.274 203 S C -2.896 171.700 174.600 -0.006 0.000 1.157 203 S CA -1.332 56.866 58.200 -0.003 0.000 0.826 203 S CB 2.218 65.416 63.200 -0.003 0.000 1.139 203 S HN 0.117 nan 8.310 nan 0.000 0.474 204 P HA 0.495 nan 4.420 nan 0.000 0.278 204 P C -1.191 176.092 177.300 -0.029 0.000 1.258 204 P CA -0.513 62.570 63.100 -0.027 0.000 0.811 204 P CB 0.515 32.192 31.700 -0.039 0.000 1.063 205 I N 0.979 121.524 120.570 -0.042 0.000 2.297 205 I HA 0.138 4.348 4.170 0.067 0.000 0.291 205 I C 0.115 176.197 176.117 -0.059 0.000 1.033 205 I CA -0.743 60.531 61.300 -0.043 0.000 1.253 205 I CB 1.117 39.087 38.000 -0.049 0.000 1.396 205 I HN -0.023 nan 8.210 nan 0.000 0.476 206 V N 7.005 126.891 119.914 -0.047 0.000 2.385 206 V HA 0.275 4.435 4.120 0.067 0.000 0.269 206 V C 0.184 176.252 176.094 -0.043 0.000 1.043 206 V CA -0.508 61.760 62.300 -0.053 0.000 0.906 206 V CB 0.897 32.699 31.823 -0.035 0.000 0.995 206 V HN 0.501 nan 8.190 nan 0.000 0.467 207 K N 3.529 123.894 120.400 -0.059 0.000 2.206 207 K HA 0.783 5.143 4.320 0.067 0.000 0.264 207 K C -0.140 176.475 176.600 0.026 0.000 0.967 207 K CA -0.162 56.113 56.287 -0.020 0.000 0.844 207 K CB 1.847 34.324 32.500 -0.039 0.000 1.099 207 K HN 0.933 nan 8.250 nan 0.000 0.441 208 S N 1.328 117.086 115.700 0.097 0.000 2.672 208 S HA 0.854 5.364 4.470 0.067 0.000 0.271 208 S C -1.340 173.449 174.600 0.314 0.000 1.171 208 S CA -0.979 57.322 58.200 0.169 0.000 0.817 208 S CB 0.857 64.097 63.200 0.067 0.000 1.150 208 S HN 0.494 nan 8.310 nan 0.000 0.478 209 F N -1.193 118.839 119.950 0.136 0.000 2.741 209 F HA 0.705 5.271 4.527 0.066 0.000 0.311 209 F C -1.680 174.217 175.800 0.162 0.000 1.149 209 F CA -1.140 56.935 58.000 0.125 0.000 0.930 209 F CB 0.560 39.634 39.000 0.124 0.000 1.312 209 F HN 0.641 nan 8.300 nan 0.000 0.450 210 N N 1.611 120.475 118.700 0.274 0.000 2.421 210 N HA 0.416 5.196 4.740 0.067 0.000 0.285 210 N C -0.508 175.209 175.510 0.344 0.000 1.027 210 N CA -1.032 52.110 53.050 0.154 0.000 0.918 210 N CB 1.565 40.117 38.487 0.108 0.000 1.152 210 N HN 0.562 nan 8.380 nan 0.000 0.485 211 R N 0.000 120.634 120.500 0.224 0.000 2.786 211 R HA 0.000 4.380 4.340 0.067 0.000 0.208 211 R CA 0.000 56.259 56.100 0.265 0.000 0.921 211 R CB 0.000 30.352 30.300 0.087 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535