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 1e6o_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAI TAASLGQKVT ITcSASSSVS YMHWYQQKSG TSPKPWIYEI DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAAIYYcQQW NYPFTFGSGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.406 56.400 0.009 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 I N 3.999 124.569 120.570 0.000 0.000 2.359 2 I HA 0.412 4.592 4.170 0.017 0.000 0.294 2 I C -0.280 175.840 176.117 0.004 0.000 0.987 2 I CA -1.019 60.284 61.300 0.005 0.000 1.225 2 I CB 1.732 39.731 38.000 -0.001 0.000 1.366 2 I HN 0.326 nan 8.210 nan 0.000 0.466 3 V N 8.158 128.082 119.914 0.017 0.000 2.540 3 V HA 0.496 4.626 4.120 0.017 0.000 0.302 3 V C -0.609 175.505 176.094 0.033 0.000 1.035 3 V CA -0.514 61.800 62.300 0.024 0.000 0.873 3 V CB 1.894 33.733 31.823 0.028 0.000 0.992 3 V HN 0.493 nan 8.190 nan 0.000 0.428 4 L N 6.895 128.140 121.223 0.037 0.000 2.276 4 L HA 0.540 4.890 4.340 0.017 0.000 0.286 4 L C 0.208 177.116 176.870 0.064 0.000 1.024 4 L CA -0.384 54.481 54.840 0.043 0.000 0.826 4 L CB 1.648 43.719 42.059 0.019 0.000 1.211 4 L HN 0.773 nan 8.230 nan 0.000 0.422 5 T N -0.063 114.532 114.554 0.069 0.000 2.771 5 T HA 0.526 4.886 4.350 0.017 0.000 0.281 5 T C -0.317 174.441 174.700 0.096 0.000 0.982 5 T CA -0.856 61.290 62.100 0.077 0.000 0.978 5 T CB 1.764 70.671 68.868 0.065 0.000 0.930 5 T HN 0.502 nan 8.240 nan 0.000 0.447 6 Q N 1.624 121.489 119.800 0.109 0.000 2.257 6 Q HA 0.691 5.041 4.340 0.017 0.000 0.262 6 Q C -0.535 175.537 176.000 0.120 0.000 0.997 6 Q CA -1.013 54.876 55.803 0.143 0.000 0.873 6 Q CB 2.061 30.902 28.738 0.173 0.000 1.312 6 Q HN 0.955 nan 8.270 nan 0.000 0.450 7 S N 0.321 116.100 115.700 0.132 0.000 2.536 7 S HA 0.648 5.128 4.470 0.017 0.000 0.271 7 S C -2.867 171.788 174.600 0.091 0.000 1.134 7 S CA -1.430 56.826 58.200 0.093 0.000 0.897 7 S CB 2.043 65.288 63.200 0.074 0.000 1.094 7 S HN 0.343 nan 8.310 nan 0.000 0.473 8 P HA 0.338 nan 4.420 nan 0.000 0.274 8 P C 0.700 178.033 177.300 0.054 0.000 1.246 8 P CA -0.390 62.740 63.100 0.049 0.000 0.795 8 P CB 0.853 32.574 31.700 0.035 0.000 1.006 9 A N 2.047 124.891 122.820 0.041 0.000 1.929 9 A HA 0.072 4.402 4.320 0.017 0.000 0.216 9 A C 1.236 178.837 177.584 0.028 0.000 1.176 9 A CA 1.224 53.281 52.037 0.034 0.000 0.628 9 A CB -0.557 18.457 19.000 0.022 0.000 0.816 9 A HN 0.643 nan 8.150 nan 0.000 0.444 10 I N -2.373 118.212 120.570 0.026 0.000 2.841 10 I HA 0.517 4.697 4.170 0.017 0.000 0.298 10 I C -1.356 174.782 176.117 0.034 0.000 1.304 10 I CA -0.227 61.091 61.300 0.029 0.000 1.019 10 I CB 2.352 40.360 38.000 0.012 0.000 1.282 10 I HN 0.018 nan 8.210 nan 0.000 0.432 11 T N 4.879 119.463 114.554 0.050 0.000 3.047 11 T HA 0.720 5.080 4.350 0.017 0.000 0.340 11 T C -1.741 173.006 174.700 0.078 0.000 1.421 11 T CA -0.203 61.928 62.100 0.052 0.000 1.090 11 T CB 1.345 70.235 68.868 0.036 0.000 1.292 11 T HN 0.804 nan 8.240 nan 0.000 0.480 12 A N 2.728 125.604 122.820 0.094 0.000 2.256 12 A HA 0.843 5.173 4.320 0.017 0.000 0.317 12 A C 0.260 177.895 177.584 0.085 0.000 1.318 12 A CA -0.302 51.812 52.037 0.130 0.000 0.894 12 A CB 0.253 19.387 19.000 0.224 0.000 1.165 12 A HN 1.223 nan 8.150 nan 0.000 0.525 13 A N 2.420 125.275 122.820 0.058 0.000 2.306 13 A HA 0.715 5.045 4.320 0.017 0.000 0.314 13 A C 0.464 178.056 177.584 0.013 0.000 1.164 13 A CA -0.373 51.678 52.037 0.023 0.000 0.822 13 A CB 0.515 19.515 19.000 -0.001 0.000 1.130 13 A HN 0.790 nan 8.150 nan 0.000 0.496 14 S N 1.201 116.901 115.700 -0.001 0.000 2.584 14 S HA 0.412 4.891 4.470 0.017 0.000 0.273 14 S C 0.187 174.774 174.600 -0.022 0.000 1.311 14 S CA -0.519 57.672 58.200 -0.015 0.000 1.034 14 S CB 0.520 63.711 63.200 -0.016 0.000 0.939 14 S HN 0.543 nan 8.310 nan 0.000 0.513 15 L N 2.377 123.585 121.223 -0.025 0.000 2.540 15 L HA 0.256 4.606 4.340 0.017 0.000 0.276 15 L C 1.547 178.400 176.870 -0.028 0.000 1.212 15 L CA 0.541 55.367 54.840 -0.025 0.000 0.893 15 L CB -0.515 41.530 42.059 -0.023 0.000 1.138 15 L HN 1.100 nan 8.230 nan 0.000 0.491 16 G N 1.882 110.662 108.800 -0.034 0.000 2.213 16 G HA2 -0.216 3.753 3.960 0.017 0.000 0.236 16 G HA3 -0.216 3.753 3.960 0.017 0.000 0.236 16 G C 0.278 175.152 174.900 -0.044 0.000 0.991 16 G CA -0.372 44.706 45.100 -0.037 0.000 0.629 16 G HN 0.590 nan 8.290 nan 0.000 0.517 17 Q N 0.556 120.330 119.800 -0.044 0.000 2.306 17 Q HA 0.448 4.798 4.340 0.017 0.000 0.241 17 Q C 0.370 176.328 176.000 -0.069 0.000 0.948 17 Q CA -0.247 55.527 55.803 -0.047 0.000 0.886 17 Q CB 1.145 29.861 28.738 -0.036 0.000 1.227 17 Q HN 0.362 nan 8.270 nan 0.000 0.457 18 K N 1.153 121.511 120.400 -0.069 0.000 2.270 18 K HA 0.319 4.649 4.320 0.017 0.000 0.276 18 K C -1.262 175.281 176.600 -0.095 0.000 1.023 18 K CA -0.233 55.999 56.287 -0.092 0.000 0.955 18 K CB 0.716 33.170 32.500 -0.077 0.000 0.975 18 K HN 0.341 nan 8.250 nan 0.000 0.471 19 V N 2.976 122.810 119.914 -0.133 0.000 2.588 19 V HA 0.322 4.452 4.120 0.017 0.000 0.304 19 V C -0.824 175.179 176.094 -0.151 0.000 1.042 19 V CA -0.769 61.452 62.300 -0.131 0.000 0.877 19 V CB 2.107 33.838 31.823 -0.154 0.000 0.996 19 V HN 0.900 nan 8.190 nan 0.000 0.425 20 T N 6.106 120.592 114.554 -0.114 0.000 2.879 20 T HA 0.679 5.039 4.350 0.017 0.000 0.290 20 T C -0.470 174.178 174.700 -0.087 0.000 0.993 20 T CA -0.242 61.791 62.100 -0.112 0.000 0.975 20 T CB 1.177 70.003 68.868 -0.070 0.000 0.981 20 T HN 0.681 nan 8.240 nan 0.000 0.439 21 I N 0.634 121.133 120.570 -0.118 0.000 2.740 21 I HA 0.909 5.089 4.170 0.017 0.000 0.303 21 I C -0.131 176.032 176.117 0.077 0.000 1.044 21 I CA -0.893 60.391 61.300 -0.028 0.000 1.064 21 I CB 2.509 40.481 38.000 -0.046 0.000 1.249 21 I HN 0.628 nan 8.210 nan 0.000 0.433 22 T N 1.259 115.939 114.554 0.210 0.000 2.916 22 T HA 0.604 4.964 4.350 0.017 0.000 0.292 22 T C -0.931 174.016 174.700 0.411 0.000 1.064 22 T CA -0.785 61.508 62.100 0.322 0.000 1.011 22 T CB 1.591 70.569 68.868 0.183 0.000 1.152 22 T HN 0.919 nan 8.240 nan 0.000 0.510 23 c N 2.091 120.933 118.600 0.402 0.000 2.432 23 c HA 0.793 5.373 4.570 0.017 0.000 0.334 23 c C -0.140 174.075 174.090 0.208 0.000 1.155 23 c CA -0.351 56.120 56.329 0.237 0.000 1.335 23 c CB 0.202 42.736 42.510 0.040 0.000 1.964 23 c HN 1.061 nan 8.230 nan 0.000 0.444 24 S N 4.265 120.051 115.700 0.143 0.000 2.437 24 S HA 0.800 5.280 4.470 0.017 0.000 0.305 24 S C -0.032 174.627 174.600 0.099 0.000 1.109 24 S CA -0.101 58.171 58.200 0.120 0.000 1.099 24 S CB 1.061 64.313 63.200 0.087 0.000 1.004 24 S HN 1.374 nan 8.310 nan 0.000 0.475 25 A N 3.356 126.241 122.820 0.110 0.000 2.301 25 A HA 0.536 4.866 4.320 0.017 0.000 0.312 25 A C 1.285 178.907 177.584 0.062 0.000 1.182 25 A CA -0.148 51.940 52.037 0.085 0.000 0.826 25 A CB 0.538 19.606 19.000 0.113 0.000 1.134 25 A HN 1.274 nan 8.150 nan 0.000 0.501 26 S N 1.446 117.174 115.700 0.047 0.000 2.400 26 S HA -0.052 4.428 4.470 0.017 0.000 0.232 26 S C 0.888 175.510 174.600 0.035 0.000 1.025 26 S CA 1.214 59.436 58.200 0.037 0.000 0.993 26 S CB -0.652 62.565 63.200 0.029 0.000 0.808 26 S HN 1.732 nan 8.310 nan 0.000 0.478 27 S N -0.384 115.340 115.700 0.041 0.000 2.618 27 S HA 0.660 5.140 4.470 0.017 0.000 0.277 27 S C -0.577 174.056 174.600 0.056 0.000 1.138 27 S CA -0.853 57.371 58.200 0.040 0.000 0.844 27 S CB 1.487 64.708 63.200 0.034 0.000 1.127 27 S HN 0.128 nan 8.310 nan 0.000 0.474 28 S N 0.428 116.158 115.700 0.050 0.000 2.552 28 S HA 0.375 4.855 4.470 0.017 0.000 0.289 28 S C -0.244 174.411 174.600 0.091 0.000 1.304 28 S CA -0.364 57.873 58.200 0.062 0.000 1.063 28 S CB 0.521 63.741 63.200 0.033 0.000 0.848 28 S HN 0.870 nan 8.310 nan 0.000 0.499 29 V N 2.898 122.888 119.914 0.127 0.000 2.876 29 V HA 0.351 4.481 4.120 0.017 0.000 0.312 29 V C 0.700 176.823 176.094 0.049 0.000 1.085 29 V CA -0.436 61.953 62.300 0.147 0.000 0.945 29 V CB 2.302 34.211 31.823 0.144 0.000 1.017 29 V HN 0.914 nan 8.190 nan 0.000 0.428 30 S N 3.794 119.448 115.700 -0.077 0.000 2.371 30 S HA 0.132 4.612 4.470 0.017 0.000 0.224 30 S C -0.309 173.684 174.600 -1.011 0.000 1.029 30 S CA 1.355 59.221 58.200 -0.556 0.000 0.978 30 S CB -0.102 62.714 63.200 -0.640 0.000 0.833 30 S HN 0.691 nan 8.310 nan 0.000 0.466 31 Y N -1.055 118.687 120.300 -0.929 0.000 2.615 31 Y HA 0.698 5.258 4.550 0.016 0.000 0.341 31 Y C -0.501 175.010 175.900 -0.647 0.000 1.089 31 Y CA -1.229 56.441 58.100 -0.716 0.000 1.049 31 Y CB 1.400 39.385 38.460 -0.792 0.000 1.296 31 Y HN -0.028 nan 8.280 nan 0.000 0.470 32 M N 1.431 120.718 119.600 -0.522 0.000 2.433 32 M HA 0.480 4.970 4.480 0.017 0.000 0.290 32 M C -1.823 174.262 176.300 -0.358 0.000 1.173 32 M CA -0.378 54.548 55.300 -0.624 0.000 0.905 32 M CB 1.491 33.436 32.600 -1.092 0.000 1.692 32 M HN 0.650 nan 8.290 nan 0.000 0.462 33 H N 1.344 120.344 119.070 -0.118 0.000 2.651 33 H HA 0.606 5.172 4.556 0.016 0.000 0.353 33 H C -1.501 173.713 175.328 -0.190 0.000 1.178 33 H CA -0.339 55.694 56.048 -0.024 0.000 1.224 33 H CB 1.069 30.860 29.762 0.049 0.000 1.702 33 H HN 0.748 nan 8.280 nan 0.000 0.550 34 W N 0.221 121.582 121.300 0.102 0.000 2.950 34 W HA 0.466 5.136 4.660 0.016 0.000 0.340 34 W C -1.126 175.391 176.519 -0.002 0.000 1.139 34 W CA -0.435 57.025 57.345 0.190 0.000 1.188 34 W CB 1.197 30.808 29.460 0.252 0.000 1.426 34 W HN 0.359 nan 8.180 nan 0.000 0.531 35 Y N 0.551 121.186 120.300 0.558 0.000 2.581 35 Y HA 0.426 4.986 4.550 0.017 0.000 0.345 35 Y C -0.386 175.601 175.900 0.145 0.000 1.036 35 Y CA -1.439 56.882 58.100 0.368 0.000 1.042 35 Y CB 2.375 41.038 38.460 0.338 0.000 1.289 35 Y HN 0.282 nan 8.280 nan 0.000 0.471 36 Q N 2.307 122.102 119.800 -0.008 0.000 2.330 36 Q HA 0.412 4.762 4.340 0.017 0.000 0.269 36 Q C -1.709 174.107 176.000 -0.307 0.000 1.022 36 Q CA -0.810 54.614 55.803 -0.632 0.000 0.796 36 Q CB 2.204 30.054 28.738 -1.479 0.000 1.271 36 Q HN 0.825 nan 8.270 nan 0.000 0.450 37 Q N 3.502 123.131 119.800 -0.285 0.000 2.321 37 Q HA 0.424 4.774 4.340 0.017 0.000 0.270 37 Q C -1.614 174.292 176.000 -0.156 0.000 1.032 37 Q CA -0.563 55.173 55.803 -0.112 0.000 0.784 37 Q CB 1.732 30.515 28.738 0.075 0.000 1.264 37 Q HN 0.486 nan 8.270 nan 0.000 0.448 38 K N 1.614 121.946 120.400 -0.112 0.000 2.221 38 K HA 0.316 4.646 4.320 0.017 0.000 0.258 38 K C -0.537 176.039 176.600 -0.040 0.000 0.944 38 K CA -0.636 55.599 56.287 -0.087 0.000 0.823 38 K CB 1.741 34.192 32.500 -0.083 0.000 1.113 38 K HN 0.857 nan 8.250 nan 0.000 0.431 39 S N 0.959 116.645 115.700 -0.024 0.000 3.332 39 S HA -0.113 4.367 4.470 0.017 0.000 0.398 39 S C 1.114 175.710 174.600 -0.007 0.000 1.174 39 S CA 0.392 58.589 58.200 -0.005 0.000 0.953 39 S CB -0.460 62.743 63.200 0.006 0.000 0.664 39 S HN 1.005 nan 8.310 nan 0.000 0.491 40 G N 2.137 110.934 108.800 -0.004 0.000 2.203 40 G HA2 -0.195 3.775 3.960 0.017 0.000 0.263 40 G HA3 -0.195 3.775 3.960 0.017 0.000 0.263 40 G C 0.267 175.160 174.900 -0.013 0.000 1.012 40 G CA 0.840 45.935 45.100 -0.008 0.000 0.749 40 G HN 2.127 nan 8.290 nan 0.000 0.512 41 T N -3.136 111.408 114.554 -0.017 0.000 2.896 41 T HA 0.734 5.094 4.350 0.017 0.000 0.297 41 T C 0.163 174.849 174.700 -0.023 0.000 1.108 41 T CA 0.181 62.272 62.100 -0.016 0.000 1.004 41 T CB 1.871 70.733 68.868 -0.010 0.000 1.159 41 T HN 0.564 nan 8.240 nan 0.000 0.499 42 S N 3.265 118.954 115.700 -0.017 0.000 2.572 42 S HA 0.345 4.825 4.470 0.017 0.000 0.279 42 S C -2.089 172.507 174.600 -0.006 0.000 1.341 42 S CA -0.729 57.456 58.200 -0.025 0.000 1.043 42 S CB -0.202 62.992 63.200 -0.010 0.000 0.887 42 S HN 0.756 nan 8.310 nan 0.000 0.516 43 P HA 0.143 nan 4.420 nan 0.000 0.268 43 P C -1.016 176.385 177.300 0.168 0.000 1.205 43 P CA -0.125 62.997 63.100 0.037 0.000 0.771 43 P CB 0.406 32.044 31.700 -0.103 0.000 0.858 44 K N 4.022 124.560 120.400 0.229 0.000 2.274 44 K HA 0.379 4.709 4.320 0.017 0.000 0.262 44 K C -2.229 174.605 176.600 0.391 0.000 0.961 44 K CA -2.305 54.151 56.287 0.282 0.000 0.833 44 K CB 1.320 33.968 32.500 0.246 0.000 1.102 44 K HN 0.375 nan 8.250 nan 0.000 0.436 45 P HA -0.139 nan 4.420 nan 0.000 0.265 45 P C -0.302 177.001 177.300 0.005 0.000 1.193 45 P CA 0.148 63.216 63.100 -0.053 0.000 0.765 45 P CB 0.829 32.522 31.700 -0.013 0.000 0.823 46 W N 3.845 124.903 121.300 -0.403 0.000 3.298 46 W HA 0.265 4.936 4.660 0.017 0.000 0.239 46 W C -0.020 176.291 176.519 -0.348 0.000 1.082 46 W CA 0.102 57.275 57.345 -0.287 0.000 1.711 46 W CB 0.710 30.114 29.460 -0.093 0.000 0.944 46 W HN 0.157 nan 8.180 nan 0.000 0.712 47 I N 0.524 121.002 120.570 -0.153 0.000 2.619 47 I HA 0.264 4.444 4.170 0.017 0.000 0.292 47 I C -1.557 174.470 176.117 -0.151 0.000 1.100 47 I CA -1.010 60.213 61.300 -0.129 0.000 1.043 47 I CB 2.201 40.329 38.000 0.214 0.000 1.239 47 I HN -0.282 nan 8.210 nan 0.000 0.420 48 Y N 1.973 122.363 120.300 0.150 0.000 2.468 48 Y HA 0.323 4.883 4.550 0.017 0.000 0.342 48 Y C 0.323 176.410 175.900 0.311 0.000 1.021 48 Y CA -1.369 56.862 58.100 0.218 0.000 1.079 48 Y CB 1.090 39.563 38.460 0.021 0.000 1.226 48 Y HN 0.556 nan 8.280 nan 0.000 0.460 49 E N 3.278 123.859 120.200 0.635 0.000 2.183 49 E HA -0.303 4.057 4.350 0.017 0.000 0.196 49 E C 0.244 177.038 176.600 0.323 0.000 1.364 49 E CA 1.008 57.601 56.400 0.321 0.000 0.700 49 E CB -1.435 28.347 29.700 0.136 0.000 1.106 49 E HN 0.804 nan 8.360 nan 0.000 0.347 50 I N -2.811 117.933 120.570 0.289 0.000 4.407 50 I HA -0.484 3.696 4.170 0.017 0.000 0.066 50 I C 1.429 177.733 176.117 0.311 0.000 0.591 50 I CA 2.136 63.629 61.300 0.322 0.000 1.050 50 I CB -1.589 36.606 38.000 0.326 0.000 0.939 50 I HN 0.530 nan 8.210 nan 0.000 0.169 51 S N -0.757 115.087 115.700 0.240 0.000 2.787 51 S HA 0.346 4.826 4.470 0.017 0.000 0.255 51 S C 0.126 174.800 174.600 0.125 0.000 1.051 51 S CA -0.608 57.692 58.200 0.167 0.000 1.124 51 S CB 0.386 63.666 63.200 0.133 0.000 1.104 51 S HN 0.365 nan 8.310 nan 0.000 0.623 52 K N 2.329 122.819 120.400 0.151 0.000 2.248 52 K HA 0.472 4.802 4.320 0.017 0.000 0.281 52 K C -0.523 176.107 176.600 0.050 0.000 1.054 52 K CA -0.321 56.039 56.287 0.121 0.000 0.903 52 K CB 1.073 33.682 32.500 0.182 0.000 1.077 52 K HN 0.298 nan 8.250 nan 0.000 0.474 53 L N 2.867 124.076 121.223 -0.024 0.000 2.426 53 L HA 0.195 4.545 4.340 0.017 0.000 0.271 53 L C 0.748 177.512 176.870 -0.177 0.000 1.169 53 L CA -0.389 54.352 54.840 -0.164 0.000 0.836 53 L CB 0.725 42.678 42.059 -0.176 0.000 1.112 53 L HN 0.743 nan 8.230 nan 0.000 0.465 54 A N 2.863 125.455 122.820 -0.380 0.000 2.259 54 A HA 0.426 4.756 4.320 0.017 0.000 0.278 54 A C 0.327 177.789 177.584 -0.205 0.000 1.107 54 A CA -0.398 51.471 52.037 -0.280 0.000 0.828 54 A CB 0.426 19.114 19.000 -0.521 0.000 1.111 54 A HN 0.696 nan 8.150 nan 0.000 0.498 55 S N -0.742 114.916 115.700 -0.070 0.000 2.560 55 S HA 0.419 4.899 4.470 0.017 0.000 0.284 55 S C 1.292 175.801 174.600 -0.152 0.000 1.327 55 S CA 0.901 59.055 58.200 -0.077 0.000 1.055 55 S CB 0.558 63.754 63.200 -0.006 0.000 0.868 55 S HN 2.166 nan 8.310 nan 0.000 0.506 56 G N 1.369 110.079 108.800 -0.151 0.000 2.159 56 G HA2 -0.226 3.744 3.960 0.017 0.000 0.256 56 G HA3 -0.226 3.744 3.960 0.017 0.000 0.256 56 G C -0.014 174.677 174.900 -0.348 0.000 0.977 56 G CA 0.039 45.042 45.100 -0.160 0.000 0.652 56 G HN 0.713 nan 8.290 nan 0.000 0.531 57 V N 1.760 121.359 119.914 -0.525 0.000 2.394 57 V HA 0.483 4.613 4.120 0.017 0.000 0.282 57 V C -1.372 174.508 176.094 -0.356 0.000 1.031 57 V CA -1.581 60.217 62.300 -0.835 0.000 0.881 57 V CB 1.505 32.596 31.823 -1.220 0.000 0.982 57 V HN 0.145 nan 8.190 nan 0.000 0.451 58 P HA 0.187 nan 4.420 nan 0.000 0.269 58 P C 0.640 178.013 177.300 0.122 0.000 1.209 58 P CA -0.194 62.958 63.100 0.086 0.000 0.776 58 P CB 0.826 32.686 31.700 0.267 0.000 0.876 59 A N 3.626 126.483 122.820 0.062 0.000 2.125 59 A HA -0.196 4.133 4.320 0.017 0.000 0.219 59 A C 1.840 179.455 177.584 0.052 0.000 1.156 59 A CA 1.159 53.221 52.037 0.042 0.000 0.671 59 A CB -0.839 18.170 19.000 0.014 0.000 0.794 59 A HN 0.682 nan 8.150 nan 0.000 0.459 60 R N -1.930 118.606 120.500 0.060 0.000 2.285 60 R HA 0.073 4.423 4.340 0.017 0.000 0.213 60 R C -0.471 175.737 176.300 -0.153 0.000 1.068 60 R CA 0.276 56.340 56.100 -0.060 0.000 1.004 60 R CB -0.436 29.791 30.300 -0.121 0.000 0.873 60 R HN 0.343 nan 8.270 nan 0.000 0.467 61 F N 1.616 121.551 119.950 -0.024 0.000 2.379 61 F HA 0.351 4.888 4.527 0.016 0.000 0.332 61 F C 0.518 176.277 175.800 -0.068 0.000 1.096 61 F CA -0.302 57.679 58.000 -0.032 0.000 1.105 61 F CB 1.762 40.770 39.000 0.013 0.000 1.189 61 F HN 0.067 nan 8.300 nan 0.000 0.515 62 S N 0.702 116.458 115.700 0.092 0.000 2.537 62 S HA 0.854 5.334 4.470 0.017 0.000 0.270 62 S C -0.846 173.750 174.600 -0.007 0.000 1.142 62 S CA -0.830 57.389 58.200 0.031 0.000 0.870 62 S CB 1.531 64.731 63.200 -0.001 0.000 1.112 62 S HN 0.976 nan 8.310 nan 0.000 0.466 63 G N 0.519 109.334 108.800 0.025 0.000 2.481 63 G HA2 0.800 4.770 3.960 0.017 0.000 0.315 63 G HA3 0.800 4.770 3.960 0.017 0.000 0.315 63 G C -0.636 174.335 174.900 0.119 0.000 1.231 63 G CA -0.436 44.693 45.100 0.048 0.000 0.968 63 G HN 1.700 nan 8.290 nan 0.000 0.482 64 S N -0.888 114.918 115.700 0.177 0.000 2.661 64 S HA 0.951 5.431 4.470 0.017 0.000 0.268 64 S C -0.060 174.666 174.600 0.210 0.000 1.162 64 S CA 0.012 58.308 58.200 0.160 0.000 0.817 64 S CB 1.503 64.742 63.200 0.066 0.000 1.141 64 S HN 2.626 nan 8.310 nan 0.000 0.477 65 G N -0.177 108.652 108.800 0.047 0.000 2.371 65 G HA2 0.482 4.452 3.960 0.017 0.000 0.663 65 G HA3 0.482 4.452 3.960 0.017 0.000 0.663 65 G C -0.579 174.050 174.900 -0.452 0.000 1.311 65 G CA 0.322 45.283 45.100 -0.231 0.000 0.985 65 G HN 2.495 nan 8.290 nan 0.000 0.566 66 S N -1.749 113.397 115.700 -0.924 0.000 2.611 66 S HA 0.870 5.349 4.470 0.017 0.000 0.270 66 S C 1.230 175.488 174.600 -0.571 0.000 1.131 66 S CA 0.695 58.517 58.200 -0.631 0.000 0.826 66 S CB 1.082 64.124 63.200 -0.263 0.000 1.095 66 S HN 3.114 nan 8.310 nan 0.000 0.461 67 G N 1.729 110.403 108.800 -0.210 0.000 2.646 67 G HA2 -0.364 3.606 3.960 0.017 0.000 0.324 67 G HA3 -0.364 3.606 3.960 0.017 0.000 0.324 67 G C 0.922 175.828 174.900 0.009 0.000 1.195 67 G CA 1.830 46.881 45.100 -0.082 0.000 0.976 67 G HN 2.365 nan 8.290 nan 0.000 0.546 68 T N -2.582 111.950 114.554 -0.036 0.000 3.105 68 T HA 0.608 4.968 4.350 0.017 0.000 0.253 68 T C 0.497 175.215 174.700 0.030 0.000 1.047 68 T CA 1.218 63.343 62.100 0.042 0.000 0.944 68 T CB 0.447 69.331 68.868 0.027 0.000 1.016 68 T HN 1.416 nan 8.240 nan 0.000 0.544 69 S N 0.244 115.858 115.700 -0.145 0.000 2.619 69 S HA 0.677 5.157 4.470 0.017 0.000 0.280 69 S C -1.976 172.433 174.600 -0.319 0.000 1.150 69 S CA -0.696 57.448 58.200 -0.094 0.000 0.978 69 S CB 0.804 63.964 63.200 -0.067 0.000 1.041 69 S HN 0.359 nan 8.310 nan 0.000 0.485 70 Y N 1.258 121.647 120.300 0.149 0.000 2.576 70 Y HA 0.715 5.275 4.550 0.016 0.000 0.346 70 Y C 0.362 176.489 175.900 0.378 0.000 1.018 70 Y CA -0.696 57.554 58.100 0.250 0.000 1.050 70 Y CB 2.469 41.105 38.460 0.293 0.000 1.280 70 Y HN 0.547 nan 8.280 nan 0.000 0.474 71 S N 1.821 117.803 115.700 0.470 0.000 2.569 71 S HA 0.650 5.130 4.470 0.017 0.000 0.280 71 S C -1.811 172.730 174.600 -0.098 0.000 1.111 71 S CA -0.785 57.547 58.200 0.220 0.000 0.887 71 S CB 1.867 65.114 63.200 0.078 0.000 1.095 71 S HN 0.596 nan 8.310 nan 0.000 0.476 72 L N 2.110 123.029 121.223 -0.507 0.000 2.356 72 L HA 0.761 5.111 4.340 0.017 0.000 0.277 72 L C -1.188 175.463 176.870 -0.365 0.000 0.996 72 L CA 0.023 54.447 54.840 -0.694 0.000 0.822 72 L CB 1.709 42.962 42.059 -1.342 0.000 1.256 72 L HN 0.626 nan 8.230 nan 0.000 0.413 73 T N 5.810 120.226 114.554 -0.231 0.000 2.861 73 T HA 0.565 4.925 4.350 0.017 0.000 0.287 73 T C -0.424 174.117 174.700 -0.265 0.000 1.003 73 T CA -0.278 61.699 62.100 -0.206 0.000 0.977 73 T CB 1.567 70.353 68.868 -0.137 0.000 0.996 73 T HN 0.408 nan 8.240 nan 0.000 0.448 74 I N 2.824 123.183 120.570 -0.351 0.000 2.354 74 I HA 0.188 4.368 4.170 0.017 0.000 0.286 74 I C 1.689 177.624 176.117 -0.303 0.000 1.007 74 I CA -0.594 60.394 61.300 -0.520 0.000 1.167 74 I CB 1.734 39.348 38.000 -0.643 0.000 1.320 74 I HN 0.809 nan 8.210 nan 0.000 0.458 75 S N 3.341 118.896 115.700 -0.241 0.000 2.374 75 S HA -0.145 4.335 4.470 0.017 0.000 0.227 75 S C 0.946 175.466 174.600 -0.133 0.000 1.037 75 S CA 0.959 59.069 58.200 -0.149 0.000 1.024 75 S CB -0.032 63.102 63.200 -0.109 0.000 0.861 75 S HN 0.605 nan 8.310 nan 0.000 0.456 76 S N 0.331 115.939 115.700 -0.153 0.000 2.750 76 S HA 0.547 5.027 4.470 0.017 0.000 0.276 76 S C -0.710 173.816 174.600 -0.123 0.000 1.165 76 S CA -0.740 57.393 58.200 -0.112 0.000 1.047 76 S CB 0.831 63.987 63.200 -0.074 0.000 1.056 76 S HN 0.455 nan 8.310 nan 0.000 0.481 77 M N 4.451 123.985 119.600 -0.109 0.000 2.260 77 M HA 0.247 4.737 4.480 0.017 0.000 0.348 77 M C -0.227 176.050 176.300 -0.038 0.000 1.342 77 M CA 1.277 56.527 55.300 -0.085 0.000 1.040 77 M CB -0.073 32.492 32.600 -0.058 0.000 1.810 77 M HN 0.656 nan 8.290 nan 0.000 0.453 78 E N 3.015 123.212 120.200 -0.004 0.000 2.312 78 E HA 0.552 4.912 4.350 0.017 0.000 0.267 78 E C 0.460 177.091 176.600 0.052 0.000 0.894 78 E CA -0.252 56.165 56.400 0.028 0.000 0.773 78 E CB 1.539 31.270 29.700 0.052 0.000 1.241 78 E HN 0.851 nan 8.360 nan 0.000 0.432 79 A N 2.432 125.274 122.820 0.037 0.000 1.915 79 A HA -0.298 4.032 4.320 0.017 0.000 0.220 79 A C 1.772 179.393 177.584 0.060 0.000 1.198 79 A CA 2.373 54.430 52.037 0.034 0.000 0.647 79 A CB -0.798 18.211 19.000 0.015 0.000 0.825 79 A HN 0.807 nan 8.150 nan 0.000 0.456 80 E N -0.726 119.524 120.200 0.085 0.000 2.463 80 E HA -0.184 4.176 4.350 0.017 0.000 0.201 80 E C 0.373 177.069 176.600 0.159 0.000 1.045 80 E CA 1.088 57.553 56.400 0.108 0.000 0.872 80 E CB -0.344 29.433 29.700 0.128 0.000 0.797 80 E HN 0.530 nan 8.360 nan 0.000 0.538 81 D N 1.531 122.051 120.400 0.199 0.000 2.323 81 D HA 0.065 4.715 4.640 0.017 0.000 0.209 81 D C 0.436 176.890 176.300 0.258 0.000 0.973 81 D CA 0.702 54.892 54.000 0.317 0.000 0.874 81 D CB 0.030 41.000 40.800 0.284 0.000 0.930 81 D HN 0.302 nan 8.370 nan 0.000 0.521 82 A N 0.565 123.471 122.820 0.143 0.000 2.522 82 A HA 0.497 4.827 4.320 0.017 0.000 0.256 82 A C 0.449 178.060 177.584 0.044 0.000 1.086 82 A CA 0.599 52.701 52.037 0.109 0.000 0.763 82 A CB -0.014 19.023 19.000 0.062 0.000 1.024 82 A HN 0.224 nan 8.150 nan 0.000 0.502 83 A N 2.422 125.262 122.820 0.034 0.000 2.375 83 A HA 0.605 4.935 4.320 0.017 0.000 0.299 83 A C -1.154 176.323 177.584 -0.179 0.000 1.044 83 A CA -0.611 51.330 52.037 -0.161 0.000 0.585 83 A CB 0.082 18.827 19.000 -0.426 0.000 1.438 83 A HN 0.795 nan 8.150 nan 0.000 0.574 84 I N 0.640 121.014 120.570 -0.327 0.000 2.377 84 I HA 0.485 4.665 4.170 0.017 0.000 0.293 84 I C -1.379 174.423 176.117 -0.525 0.000 0.987 84 I CA -0.376 60.743 61.300 -0.301 0.000 1.185 84 I CB 1.347 39.184 38.000 -0.272 0.000 1.341 84 I HN 0.573 nan 8.210 nan 0.000 0.455 85 Y N 5.325 125.486 120.300 -0.231 0.000 2.377 85 Y HA 0.509 5.069 4.550 0.016 0.000 0.339 85 Y C -0.765 175.096 175.900 -0.066 0.000 1.011 85 Y CA -0.595 57.479 58.100 -0.043 0.000 1.093 85 Y CB 1.400 39.925 38.460 0.107 0.000 1.201 85 Y HN 0.316 nan 8.280 nan 0.000 0.455 86 Y N 1.523 122.090 120.300 0.446 0.000 2.446 86 Y HA 0.563 5.123 4.550 0.016 0.000 0.345 86 Y C 0.113 176.212 175.900 0.332 0.000 0.984 86 Y CA -1.393 56.922 58.100 0.358 0.000 1.058 86 Y CB 1.370 40.003 38.460 0.287 0.000 1.220 86 Y HN 0.743 nan 8.280 nan 0.000 0.455 87 c N 1.177 119.844 118.600 0.112 0.000 2.349 87 c HA 0.848 5.427 4.570 0.017 0.000 0.361 87 c C -0.567 173.488 174.090 -0.059 0.000 1.189 87 c CA -0.698 55.366 56.329 -0.441 0.000 2.155 87 c CB 1.317 43.179 42.510 -1.080 0.000 2.336 87 c HN 0.905 nan 8.230 nan 0.000 0.540 88 Q N 0.437 120.148 119.800 -0.149 0.000 2.320 88 Q HA 0.277 4.627 4.340 0.017 0.000 0.272 88 Q C -1.287 174.617 176.000 -0.161 0.000 1.023 88 Q CA -0.192 55.516 55.803 -0.159 0.000 0.855 88 Q CB 1.938 30.595 28.738 -0.134 0.000 1.367 88 Q HN 0.944 nan 8.270 nan 0.000 0.406 89 Q N 3.244 122.947 119.800 -0.162 0.000 2.330 89 Q HA -0.033 4.317 4.340 0.017 0.000 0.279 89 Q C 0.702 176.700 176.000 -0.004 0.000 1.024 89 Q CA 0.167 55.915 55.803 -0.091 0.000 0.900 89 Q CB 0.447 29.103 28.738 -0.137 0.000 1.221 89 Q HN 0.801 nan 8.270 nan 0.000 0.396 90 W N 5.263 126.422 121.300 -0.235 0.000 2.595 90 W HA -0.034 4.636 4.660 0.016 0.000 0.257 90 W C -0.397 176.151 176.519 0.049 0.000 1.267 90 W CA 0.376 57.640 57.345 -0.135 0.000 1.300 90 W CB -0.681 28.662 29.460 -0.194 0.000 1.120 90 W HN 0.611 nan 8.180 nan 0.000 0.618 91 N N -0.521 117.624 118.700 -0.926 0.000 2.629 91 N HA 0.112 4.862 4.740 0.017 0.000 0.279 91 N C -1.164 173.408 175.510 -1.563 0.000 1.344 91 N CA -1.229 51.036 53.050 -1.309 0.000 0.789 91 N CB 0.321 37.950 38.487 -1.430 0.000 1.508 91 N HN -0.046 nan 8.380 nan 0.000 0.516 92 Y N 1.302 120.618 120.300 -1.640 0.000 2.987 92 Y HA 0.038 4.598 4.550 0.017 0.000 0.339 92 Y C -1.384 174.165 175.900 -0.586 0.000 1.272 92 Y CA -0.344 57.127 58.100 -1.047 0.000 1.562 92 Y CB 0.509 38.696 38.460 -0.456 0.000 1.253 92 Y HN 0.466 nan 8.280 nan 0.000 0.604 93 P HA 0.089 nan 4.420 nan 0.000 0.249 93 P C -0.692 176.345 177.300 -0.440 0.000 1.544 93 P CA -0.031 62.381 63.100 -1.146 0.000 0.932 93 P CB -0.678 30.412 31.700 -1.017 0.000 1.524 94 F N -1.705 118.051 119.950 -0.324 0.000 3.067 94 F HA -0.194 4.343 4.527 0.016 0.000 0.279 94 F C 0.479 176.049 175.800 -0.383 0.000 0.945 94 F CA 0.601 58.420 58.000 -0.302 0.000 0.948 94 F CB -3.035 35.817 39.000 -0.246 0.000 0.898 94 F HN -0.047 nan 8.300 nan 0.000 0.746 95 T N 0.835 115.270 114.554 -0.197 0.000 2.934 95 T HA 0.256 4.616 4.350 0.017 0.000 0.306 95 T C 0.177 174.765 174.700 -0.186 0.000 1.042 95 T CA 0.172 62.200 62.100 -0.120 0.000 1.145 95 T CB 0.413 69.233 68.868 -0.081 0.000 0.982 95 T HN 0.125 nan 8.240 nan 0.000 0.544 96 F N 0.910 120.846 119.950 -0.023 0.000 2.425 96 F HA 0.558 5.095 4.527 0.017 0.000 0.331 96 F C 1.253 177.068 175.800 0.025 0.000 1.085 96 F CA -0.650 57.340 58.000 -0.017 0.000 1.028 96 F CB 0.993 39.924 39.000 -0.114 0.000 1.177 96 F HN 0.677 nan 8.300 nan 0.000 0.487 97 G N 0.028 108.987 108.800 0.265 0.000 2.651 97 G HA2 0.277 4.247 3.960 0.017 0.000 0.260 97 G HA3 0.277 4.247 3.960 0.017 0.000 0.260 97 G C 0.688 175.759 174.900 0.285 0.000 1.216 97 G CA -0.092 45.129 45.100 0.201 0.000 0.913 97 G HN 0.742 nan 8.290 nan 0.000 0.535 98 S N -1.010 114.809 115.700 0.199 0.000 2.507 98 S HA 0.329 4.809 4.470 0.017 0.000 0.235 98 S C 1.320 176.035 174.600 0.192 0.000 0.988 98 S CA 0.646 58.957 58.200 0.185 0.000 0.944 98 S CB -0.635 62.633 63.200 0.114 0.000 0.762 98 S HN 2.386 nan 8.310 nan 0.000 0.526 99 G N -0.424 108.465 108.800 0.148 0.000 2.721 99 G HA2 0.028 3.998 3.960 0.017 0.000 0.686 99 G HA3 0.028 3.998 3.960 0.017 0.000 0.686 99 G C -0.654 174.208 174.900 -0.064 0.000 1.236 99 G CA -0.512 44.492 45.100 -0.160 0.000 0.786 99 G HN 0.461 nan 8.290 nan 0.000 0.616 100 T N 1.922 116.438 114.554 -0.064 0.000 2.840 100 T HA 0.509 4.869 4.350 0.017 0.000 0.287 100 T C 0.147 174.871 174.700 0.041 0.000 0.991 100 T CA -0.595 61.532 62.100 0.045 0.000 0.964 100 T CB 1.546 70.498 68.868 0.139 0.000 0.954 100 T HN 0.686 nan 8.240 nan 0.000 0.438 101 K N 3.776 124.194 120.400 0.030 0.000 2.263 101 K HA 0.424 4.754 4.320 0.017 0.000 0.282 101 K C -0.773 175.882 176.600 0.090 0.000 1.089 101 K CA -0.763 55.550 56.287 0.043 0.000 0.907 101 K CB 0.355 32.870 32.500 0.024 0.000 1.148 101 K HN 0.317 nan 8.250 nan 0.000 0.470 102 L N 4.782 126.091 121.223 0.144 0.000 2.257 102 L HA 0.302 4.652 4.340 0.017 0.000 0.290 102 L C -0.766 176.182 176.870 0.129 0.000 1.044 102 L CA 0.389 55.314 54.840 0.141 0.000 0.810 102 L CB 0.849 43.026 42.059 0.195 0.000 1.193 102 L HN 0.663 nan 8.230 nan 0.000 0.425 103 E N 4.587 124.860 120.200 0.122 0.000 2.316 103 E HA 0.497 4.857 4.350 0.017 0.000 0.258 103 E C -1.001 175.671 176.600 0.120 0.000 0.952 103 E CA -1.118 55.366 56.400 0.140 0.000 0.818 103 E CB 1.898 31.727 29.700 0.215 0.000 1.260 103 E HN 0.372 nan 8.360 nan 0.000 0.416 104 I N 1.879 122.514 120.570 0.108 0.000 2.331 104 I HA 0.185 4.365 4.170 0.017 0.000 0.292 104 I C 0.050 176.202 176.117 0.058 0.000 0.998 104 I CA -0.774 60.558 61.300 0.053 0.000 1.267 104 I CB 0.847 38.843 38.000 -0.006 0.000 1.386 104 I HN 0.385 nan 8.210 nan 0.000 0.476 105 K N 8.122 128.538 120.400 0.027 0.000 2.276 105 K HA 0.453 4.783 4.320 0.017 0.000 0.283 105 K C -0.322 176.154 176.600 -0.206 0.000 1.044 105 K CA -0.135 56.148 56.287 -0.007 0.000 0.944 105 K CB 0.764 33.291 32.500 0.044 0.000 1.012 105 K HN 0.768 nan 8.250 nan 0.000 0.472 106 R N 2.122 122.304 120.500 -0.529 0.000 2.831 106 R HA 0.768 5.118 4.340 0.017 0.000 0.266 106 R C -1.048 174.991 176.300 -0.435 0.000 1.051 106 R CA -1.105 54.711 56.100 -0.474 0.000 0.943 106 R CB 0.579 30.569 30.300 -0.517 0.000 1.228 106 R HN 0.478 nan 8.270 nan 0.000 0.467 107 A N 0.982 123.672 122.820 -0.216 0.000 2.483 107 A HA 0.172 4.502 4.320 0.017 0.000 0.238 107 A C -0.493 177.113 177.584 0.037 0.000 1.070 107 A CA -0.156 51.846 52.037 -0.060 0.000 0.770 107 A CB -0.135 18.852 19.000 -0.023 0.000 1.008 107 A HN 0.675 nan 8.150 nan 0.000 0.497 108 D N 0.297 120.803 120.400 0.176 0.000 2.423 108 D HA 0.434 5.084 4.640 0.017 0.000 0.238 108 D C 0.106 176.559 176.300 0.254 0.000 1.142 108 D CA 1.469 55.661 54.000 0.320 0.000 0.884 108 D CB 0.964 41.917 40.800 0.255 0.000 1.199 108 D HN 0.765 nan 8.370 nan 0.000 0.438 109 A N 0.789 123.809 122.820 0.333 0.000 2.459 109 A HA 0.645 4.975 4.320 0.017 0.000 0.296 109 A C -0.508 177.187 177.584 0.185 0.000 1.039 109 A CA -0.673 51.495 52.037 0.219 0.000 0.698 109 A CB 1.454 20.561 19.000 0.179 0.000 1.261 109 A HN 0.540 nan 8.150 nan 0.000 0.405 110 A N 3.660 126.553 122.820 0.121 0.000 2.351 110 A HA 0.754 5.084 4.320 0.017 0.000 0.257 110 A C -2.226 175.367 177.584 0.015 0.000 1.087 110 A CA -1.353 50.709 52.037 0.041 0.000 0.798 110 A CB -0.249 18.792 19.000 0.070 0.000 1.033 110 A HN 0.611 nan 8.150 nan 0.000 0.488 111 P HA 0.172 nan 4.420 nan 0.000 0.275 111 P C -0.527 176.814 177.300 0.069 0.000 1.227 111 P CA 0.112 63.252 63.100 0.068 0.000 0.781 111 P CB 0.675 32.321 31.700 -0.090 0.000 0.906 112 T N 2.318 116.941 114.554 0.114 0.000 2.733 112 T HA 0.287 4.647 4.350 0.017 0.000 0.294 112 T C 0.176 174.938 174.700 0.104 0.000 0.956 112 T CA -0.296 61.856 62.100 0.086 0.000 0.987 112 T CB 0.349 69.269 68.868 0.087 0.000 0.920 112 T HN 0.095 nan 8.240 nan 0.000 0.470 113 V N 3.639 123.590 119.914 0.062 0.000 2.472 113 V HA 0.552 4.682 4.120 0.017 0.000 0.290 113 V C 0.143 176.262 176.094 0.042 0.000 1.037 113 V CA -0.572 61.761 62.300 0.056 0.000 0.908 113 V CB 1.768 33.584 31.823 -0.011 0.000 0.985 113 V HN 0.911 nan 8.190 nan 0.000 0.454 114 S N 4.880 120.628 115.700 0.079 0.000 2.594 114 S HA 0.645 5.125 4.470 0.017 0.000 0.296 114 S C -0.647 173.858 174.600 -0.158 0.000 1.124 114 S CA -0.364 57.810 58.200 -0.043 0.000 1.011 114 S CB 1.657 64.939 63.200 0.137 0.000 1.016 114 S HN 0.665 nan 8.310 nan 0.000 0.485 115 I N 3.031 123.391 120.570 -0.350 0.000 2.493 115 I HA 0.630 4.810 4.170 0.017 0.000 0.298 115 I C -1.814 173.984 176.117 -0.530 0.000 0.998 115 I CA -1.089 60.095 61.300 -0.193 0.000 1.137 115 I CB 0.929 38.970 38.000 0.069 0.000 1.310 115 I HN 0.541 nan 8.210 nan 0.000 0.445 116 F N 7.054 126.989 119.950 -0.025 0.000 2.499 116 F HA 0.516 5.058 4.527 0.025 0.000 0.333 116 F C -2.317 173.312 175.800 -0.285 0.000 1.138 116 F CA -2.165 55.739 58.000 -0.159 0.000 0.945 116 F CB 1.314 40.229 39.000 -0.141 0.000 1.181 116 F HN 0.247 nan 8.300 nan 0.000 0.435 117 P HA 0.211 nan 4.420 nan 0.000 0.274 117 P C -2.535 174.579 177.300 -0.311 0.000 1.237 117 P CA -1.153 61.548 63.100 -0.665 0.000 0.793 117 P CB 0.185 31.351 31.700 -0.889 0.000 0.977 118 P HA 0.009 nan 4.420 nan 0.000 0.267 118 P C -0.153 177.018 177.300 -0.216 0.000 1.200 118 P CA 0.237 63.133 63.100 -0.341 0.000 0.772 118 P CB 0.147 31.502 31.700 -0.575 0.000 0.855 119 S N 0.788 116.397 115.700 -0.152 0.000 2.603 119 S HA 0.131 4.611 4.470 0.017 0.000 0.268 119 S C 1.263 175.814 174.600 -0.082 0.000 1.317 119 S CA -0.290 57.852 58.200 -0.096 0.000 1.012 119 S CB 0.548 63.701 63.200 -0.078 0.000 0.926 119 S HN 0.329 nan 8.310 nan 0.000 0.539 120 S N 1.535 117.205 115.700 -0.050 0.000 2.359 120 S HA -0.186 4.294 4.470 0.017 0.000 0.224 120 S C 1.951 176.531 174.600 -0.034 0.000 1.035 120 S CA 1.714 59.895 58.200 -0.031 0.000 1.018 120 S CB -0.647 62.543 63.200 -0.016 0.000 0.876 120 S HN 0.943 nan 8.310 nan 0.000 0.448 121 E N 1.348 121.526 120.200 -0.037 0.000 2.153 121 E HA -0.235 4.125 4.350 0.017 0.000 0.194 121 E C 2.141 178.715 176.600 -0.044 0.000 0.988 121 E CA 1.074 57.454 56.400 -0.034 0.000 0.811 121 E CB -0.317 29.364 29.700 -0.032 0.000 0.746 121 E HN 0.608 nan 8.360 nan 0.000 0.466 122 Q N 1.057 120.820 119.800 -0.062 0.000 2.083 122 Q HA -0.086 4.264 4.340 0.017 0.000 0.198 122 Q C 2.337 178.296 176.000 -0.069 0.000 0.969 122 Q CA 0.772 56.531 55.803 -0.073 0.000 0.838 122 Q CB 0.024 28.700 28.738 -0.103 0.000 0.900 122 Q HN 0.359 nan 8.270 nan 0.000 0.436 123 L N 0.111 121.291 121.223 -0.073 0.000 2.017 123 L HA -0.194 4.156 4.340 0.017 0.000 0.208 123 L C 2.446 179.305 176.870 -0.019 0.000 1.073 123 L CA 1.636 56.448 54.840 -0.047 0.000 0.745 123 L CB -0.591 41.451 42.059 -0.029 0.000 0.894 123 L HN 0.284 nan 8.230 nan 0.000 0.432 124 T N -0.880 113.663 114.554 -0.018 0.000 2.803 124 T HA -0.158 4.202 4.350 0.017 0.000 0.269 124 T C 1.876 176.569 174.700 -0.012 0.000 1.052 124 T CA 1.592 63.686 62.100 -0.009 0.000 1.136 124 T CB -0.225 68.636 68.868 -0.010 0.000 0.864 124 T HN 0.524 nan 8.240 nan 0.000 0.467 125 S N 0.146 115.834 115.700 -0.021 0.000 2.603 125 S HA 0.360 4.840 4.470 0.017 0.000 0.220 125 S C 1.739 176.328 174.600 -0.018 0.000 0.967 125 S CA 0.510 58.698 58.200 -0.020 0.000 0.920 125 S CB -0.168 63.016 63.200 -0.027 0.000 0.773 125 S HN 0.705 nan 8.310 nan 0.000 0.529 126 G N -0.291 108.500 108.800 -0.016 0.000 2.157 126 G HA2 -0.044 3.926 3.960 0.017 0.000 0.239 126 G HA3 -0.044 3.926 3.960 0.017 0.000 0.239 126 G C 0.284 175.174 174.900 -0.018 0.000 0.982 126 G CA -0.259 44.836 45.100 -0.009 0.000 0.650 126 G HN 1.128 nan 8.290 nan 0.000 0.527 127 G N -1.128 107.648 108.800 -0.039 0.000 2.537 127 G HA2 0.879 4.849 3.960 0.017 0.000 0.323 127 G HA3 0.879 4.849 3.960 0.017 0.000 0.323 127 G C -0.329 174.506 174.900 -0.109 0.000 1.207 127 G CA -0.162 44.902 45.100 -0.061 0.000 0.976 127 G HN 1.695 nan 8.290 nan 0.000 0.487 128 A N 0.553 123.286 122.820 -0.144 0.000 2.872 128 A HA 0.649 4.978 4.320 0.017 0.000 0.305 128 A C -0.264 177.151 177.584 -0.281 0.000 1.171 128 A CA -0.406 51.462 52.037 -0.281 0.000 0.782 128 A CB 0.678 19.478 19.000 -0.333 0.000 1.329 128 A HN 0.652 nan 8.150 nan 0.000 0.432 129 S N 0.723 116.270 115.700 -0.255 0.000 2.480 129 S HA 0.566 5.046 4.470 0.017 0.000 0.286 129 S C 0.046 174.505 174.600 -0.235 0.000 1.180 129 S CA -0.434 57.632 58.200 -0.224 0.000 1.075 129 S CB 1.411 64.510 63.200 -0.169 0.000 0.996 129 S HN 0.596 nan 8.310 nan 0.000 0.487 130 V N 4.248 124.026 119.914 -0.227 0.000 2.398 130 V HA 0.468 4.598 4.120 0.017 0.000 0.286 130 V C -0.153 175.942 176.094 0.002 0.000 1.026 130 V CA -0.615 61.635 62.300 -0.084 0.000 0.868 130 V CB 1.380 33.183 31.823 -0.034 0.000 0.982 130 V HN 0.648 nan 8.190 nan 0.000 0.443 131 V N 3.729 123.715 119.914 0.120 0.000 2.581 131 V HA 0.539 4.669 4.120 0.017 0.000 0.303 131 V C -0.301 175.915 176.094 0.202 0.000 1.041 131 V CA -0.492 61.848 62.300 0.066 0.000 0.907 131 V CB 1.946 33.624 31.823 -0.241 0.000 0.994 131 V HN 1.003 nan 8.190 nan 0.000 0.442 132 c N 5.460 124.116 118.600 0.094 0.000 2.481 132 c HA 0.755 5.335 4.570 0.017 0.000 0.324 132 c C -1.157 172.894 174.090 -0.065 0.000 1.170 132 c CA -0.624 55.729 56.329 0.040 0.000 1.361 132 c CB 0.221 42.727 42.510 -0.008 0.000 1.977 132 c HN 0.672 nan 8.230 nan 0.000 0.459 133 F N 5.778 125.869 119.950 0.235 0.000 2.458 133 F HA 0.627 5.166 4.527 0.021 0.000 0.336 133 F C 0.161 176.045 175.800 0.140 0.000 1.114 133 F CA -1.035 57.072 58.000 0.179 0.000 0.987 133 F CB 1.339 40.466 39.000 0.212 0.000 1.130 133 F HN 0.317 nan 8.300 nan 0.000 0.458 134 L N 4.861 126.301 121.223 0.362 0.000 2.337 134 L HA 0.440 4.790 4.340 0.017 0.000 0.269 134 L C -0.722 176.419 176.870 0.452 0.000 1.018 134 L CA -0.556 54.463 54.840 0.298 0.000 0.876 134 L CB 0.416 42.585 42.059 0.184 0.000 1.236 134 L HN 0.508 nan 8.230 nan 0.000 0.436 135 N N 1.752 120.649 118.700 0.327 0.000 2.430 135 N HA 0.276 5.026 4.740 0.017 0.000 0.298 135 N C -0.074 175.536 175.510 0.167 0.000 1.130 135 N CA -0.748 52.429 53.050 0.210 0.000 0.894 135 N CB 1.097 39.642 38.487 0.096 0.000 1.209 135 N HN 0.363 nan 8.380 nan 0.000 0.503 136 N N -0.467 118.225 118.700 -0.012 0.000 2.688 136 N HA -0.217 4.533 4.740 0.017 0.000 0.258 136 N C -1.189 174.337 175.510 0.027 0.000 1.016 136 N CA 0.681 53.698 53.050 -0.056 0.000 0.747 136 N CB -1.546 36.935 38.487 -0.009 0.000 0.895 136 N HN 0.461 nan 8.380 nan 0.000 0.543 137 F N -2.118 117.871 119.950 0.066 0.000 2.557 137 F HA 0.862 5.399 4.527 0.017 0.000 0.336 137 F C -0.161 175.784 175.800 0.242 0.000 1.058 137 F CA -1.523 56.477 58.000 -0.001 0.000 0.988 137 F CB 1.207 40.019 39.000 -0.312 0.000 1.275 137 F HN 0.015 nan 8.300 nan 0.000 0.488 138 Y N 1.445 122.008 120.300 0.437 0.000 2.474 138 Y HA 0.416 4.976 4.550 0.016 0.000 0.326 138 Y C -2.948 173.296 175.900 0.573 0.000 1.160 138 Y CA -2.305 56.096 58.100 0.501 0.000 1.056 138 Y CB 2.037 40.656 38.460 0.266 0.000 1.330 138 Y HN 0.537 nan 8.280 nan 0.000 0.447 139 P HA 0.053 nan 4.420 nan 0.000 0.280 139 P C -0.204 177.084 177.300 -0.020 0.000 1.278 139 P CA 0.138 62.883 63.100 -0.592 0.000 0.787 139 P CB 0.974 32.437 31.700 -0.395 0.000 1.163 140 K N -0.646 119.522 120.400 -0.388 0.000 2.148 140 K HA -0.041 4.289 4.320 0.017 0.000 0.204 140 K C 0.158 176.768 176.600 0.017 0.000 1.050 140 K CA 0.887 56.917 56.287 -0.429 0.000 0.942 140 K CB -0.564 31.224 32.500 -1.187 0.000 0.724 140 K HN 0.297 nan 8.250 nan 0.000 0.446 141 D N 1.647 121.997 120.400 -0.083 0.000 2.458 141 D HA 0.127 4.777 4.640 0.017 0.000 0.243 141 D C -0.123 176.173 176.300 -0.007 0.000 1.146 141 D CA 0.653 54.606 54.000 -0.078 0.000 0.877 141 D CB 1.060 41.777 40.800 -0.138 0.000 1.176 141 D HN 0.278 nan 8.370 nan 0.000 0.461 142 I N 1.308 121.875 120.570 -0.006 0.000 2.947 142 I HA 0.195 4.375 4.170 0.017 0.000 0.301 142 I C -1.825 174.308 176.117 0.026 0.000 1.453 142 I CA -0.692 60.587 61.300 -0.035 0.000 0.984 142 I CB 2.485 40.319 38.000 -0.278 0.000 1.333 142 I HN 0.210 nan 8.210 nan 0.000 0.475 143 N N 4.226 122.927 118.700 0.001 0.000 2.225 143 N HA 0.585 5.335 4.740 0.017 0.000 0.298 143 N C -2.166 173.351 175.510 0.012 0.000 1.076 143 N CA -0.295 52.779 53.050 0.041 0.000 0.792 143 N CB 2.929 41.427 38.487 0.018 0.000 1.498 143 N HN 0.422 nan 8.380 nan 0.000 0.474 144 V N 2.249 122.190 119.914 0.044 0.000 2.680 144 V HA 0.602 4.732 4.120 0.017 0.000 0.309 144 V C -0.911 175.176 176.094 -0.012 0.000 1.052 144 V CA -0.601 61.683 62.300 -0.028 0.000 0.908 144 V CB 1.768 33.578 31.823 -0.021 0.000 1.001 144 V HN 0.745 nan 8.190 nan 0.000 0.431 145 K N 5.011 125.343 120.400 -0.113 0.000 2.427 145 K HA 0.481 4.811 4.320 0.017 0.000 0.252 145 K C -2.130 174.384 176.600 -0.144 0.000 0.931 145 K CA -0.628 55.637 56.287 -0.037 0.000 0.793 145 K CB 1.777 34.262 32.500 -0.024 0.000 1.211 145 K HN 0.682 nan 8.250 nan 0.000 0.426 146 W N 3.017 124.322 121.300 0.009 0.000 2.573 146 W HA 0.458 5.119 4.660 0.002 0.000 0.326 146 W C -0.463 176.045 176.519 -0.019 0.000 1.049 146 W CA -0.575 56.775 57.345 0.010 0.000 1.220 146 W CB 1.793 31.272 29.460 0.031 0.000 1.373 146 W HN 0.278 nan 8.180 nan 0.000 0.507 147 K N 3.920 124.442 120.400 0.203 0.000 2.397 147 K HA 0.576 4.906 4.320 0.017 0.000 0.253 147 K C -1.027 175.561 176.600 -0.019 0.000 0.932 147 K CA -0.781 55.536 56.287 0.051 0.000 0.795 147 K CB 2.097 34.583 32.500 -0.024 0.000 1.159 147 K HN 0.358 nan 8.250 nan 0.000 0.424 148 I N 2.751 123.238 120.570 -0.138 0.000 2.382 148 I HA 0.109 4.289 4.170 0.017 0.000 0.286 148 I C -0.550 175.311 176.117 -0.427 0.000 1.002 148 I CA -0.456 60.618 61.300 -0.376 0.000 1.135 148 I CB 1.515 39.293 38.000 -0.370 0.000 1.288 148 I HN 0.679 nan 8.210 nan 0.000 0.448 149 D N 5.336 125.478 120.400 -0.431 0.000 2.751 149 D HA -0.193 4.457 4.640 0.017 0.000 0.233 149 D C 1.139 177.324 176.300 -0.192 0.000 1.149 149 D CA 1.797 55.627 54.000 -0.283 0.000 0.682 149 D CB -0.903 39.748 40.800 -0.247 0.000 1.068 149 D HN 1.117 nan 8.370 nan 0.000 0.429 150 G N -1.710 106.989 108.800 -0.169 0.000 2.184 150 G HA2 -0.308 3.662 3.960 0.017 0.000 0.264 150 G HA3 -0.308 3.662 3.960 0.017 0.000 0.264 150 G C 0.397 175.241 174.900 -0.092 0.000 0.975 150 G CA 0.447 45.481 45.100 -0.111 0.000 0.642 150 G HN 0.605 nan 8.290 nan 0.000 0.536 151 S N 0.457 116.088 115.700 -0.115 0.000 2.433 151 S HA 0.478 4.958 4.470 0.017 0.000 0.310 151 S C 0.117 174.687 174.600 -0.050 0.000 1.097 151 S CA -0.410 57.740 58.200 -0.083 0.000 1.103 151 S CB 1.755 64.893 63.200 -0.104 0.000 0.992 151 S HN 0.536 nan 8.310 nan 0.000 0.469 152 E N 2.752 122.942 120.200 -0.017 0.000 2.415 152 E HA 0.022 4.381 4.350 0.017 0.000 0.263 152 E C 0.033 176.652 176.600 0.033 0.000 0.995 152 E CA -0.159 56.254 56.400 0.022 0.000 0.915 152 E CB 0.499 30.213 29.700 0.023 0.000 0.951 152 E HN 0.467 nan 8.360 nan 0.000 0.449 153 R N 4.201 124.746 120.500 0.076 0.000 2.265 153 R HA 0.147 4.497 4.340 0.017 0.000 0.328 153 R C -0.617 175.730 176.300 0.079 0.000 0.969 153 R CA -0.607 55.530 56.100 0.061 0.000 0.832 153 R CB 0.956 31.287 30.300 0.052 0.000 1.139 153 R HN 0.507 nan 8.270 nan 0.000 0.457 154 Q N 2.363 122.194 119.800 0.051 0.000 2.205 154 Q HA 0.142 4.492 4.340 0.017 0.000 0.249 154 Q C -0.633 175.391 176.000 0.039 0.000 0.948 154 Q CA -0.453 55.383 55.803 0.055 0.000 0.895 154 Q CB 1.386 30.150 28.738 0.044 0.000 1.249 154 Q HN 0.800 nan 8.270 nan 0.000 0.458 155 N N 0.303 119.029 118.700 0.045 0.000 2.537 155 N HA -0.244 4.506 4.740 0.017 0.000 0.302 155 N C -0.296 175.220 175.510 0.009 0.000 1.368 155 N CA 1.454 54.523 53.050 0.031 0.000 0.666 155 N CB -0.576 37.928 38.487 0.028 0.000 1.006 155 N HN 0.895 nan 8.380 nan 0.000 0.507 156 G N 0.871 109.668 108.800 -0.007 0.000 3.584 156 G HA2 0.166 4.136 3.960 0.017 0.000 0.223 156 G HA3 0.166 4.136 3.960 0.017 0.000 0.223 156 G C -0.813 174.031 174.900 -0.094 0.000 0.932 156 G CA 0.092 45.167 45.100 -0.041 0.000 1.111 156 G HN 0.557 nan 8.290 nan 0.000 0.689 157 V N 0.809 120.683 119.914 -0.067 0.000 2.760 157 V HA 0.632 4.762 4.120 0.017 0.000 0.309 157 V C -0.670 175.403 176.094 -0.036 0.000 1.077 157 V CA -0.944 61.294 62.300 -0.104 0.000 0.910 157 V CB 2.061 33.839 31.823 -0.076 0.000 1.008 157 V HN 0.168 nan 8.190 nan 0.000 0.424 158 L N 4.522 125.709 121.223 -0.060 0.000 2.257 158 L HA 0.477 4.827 4.340 0.017 0.000 0.290 158 L C 0.121 176.942 176.870 -0.082 0.000 1.044 158 L CA 0.402 55.212 54.840 -0.049 0.000 0.810 158 L CB 0.618 42.643 42.059 -0.056 0.000 1.193 158 L HN 0.655 nan 8.230 nan 0.000 0.425 159 N N 1.718 120.334 118.700 -0.141 0.000 2.405 159 N HA 0.660 5.410 4.740 0.017 0.000 0.299 159 N C -1.013 174.046 175.510 -0.752 0.000 1.075 159 N CA -0.478 52.317 53.050 -0.425 0.000 0.884 159 N CB 1.807 40.045 38.487 -0.415 0.000 1.194 159 N HN 0.458 nan 8.380 nan 0.000 0.491 160 S N 1.260 116.410 115.700 -0.917 0.000 2.546 160 S HA 0.572 5.052 4.470 0.017 0.000 0.274 160 S C -1.911 172.285 174.600 -0.675 0.000 1.121 160 S CA -0.664 57.156 58.200 -0.634 0.000 0.887 160 S CB 0.928 64.024 63.200 -0.174 0.000 1.094 160 S HN 0.494 nan 8.310 nan 0.000 0.474 161 W N 2.528 123.902 121.300 0.123 0.000 2.819 161 W HA 0.383 5.054 4.660 0.018 0.000 0.337 161 W C 0.058 176.645 176.519 0.114 0.000 1.077 161 W CA -0.822 56.608 57.345 0.140 0.000 1.226 161 W CB 1.525 31.066 29.460 0.134 0.000 1.419 161 W HN 0.778 nan 8.180 nan 0.000 0.502 162 T N -1.454 113.285 114.554 0.308 0.000 2.902 162 T HA 0.213 4.573 4.350 0.017 0.000 0.280 162 T C -0.220 174.628 174.700 0.245 0.000 0.992 162 T CA -0.481 61.738 62.100 0.197 0.000 1.015 162 T CB 2.306 71.230 68.868 0.093 0.000 1.044 162 T HN 0.219 nan 8.240 nan 0.000 0.520 163 D N -0.299 120.199 120.400 0.165 0.000 2.423 163 D HA 0.120 4.770 4.640 0.017 0.000 0.255 163 D C 0.114 176.455 176.300 0.068 0.000 1.174 163 D CA -0.514 53.596 54.000 0.183 0.000 1.008 163 D CB 1.031 41.894 40.800 0.105 0.000 1.101 163 D HN 0.699 nan 8.370 nan 0.000 0.516 164 Q N 0.864 120.649 119.800 -0.024 0.000 2.283 164 Q HA -0.085 4.265 4.340 0.017 0.000 0.301 164 Q C -0.791 175.072 176.000 -0.228 0.000 1.063 164 Q CA 0.210 55.769 55.803 -0.407 0.000 0.952 164 Q CB 0.368 28.924 28.738 -0.302 0.000 1.166 164 Q HN 0.281 nan 8.270 nan 0.000 0.381 165 D N 1.746 121.984 120.400 -0.270 0.000 2.401 165 D HA 0.002 4.652 4.640 0.017 0.000 0.254 165 D C 0.294 176.523 176.300 -0.118 0.000 1.192 165 D CA 0.400 54.305 54.000 -0.159 0.000 0.885 165 D CB 0.829 41.534 40.800 -0.158 0.000 1.147 165 D HN 0.539 nan 8.370 nan 0.000 0.478 166 S N 3.005 118.658 115.700 -0.078 0.000 2.465 166 S HA -0.118 4.362 4.470 0.017 0.000 0.241 166 S C 1.556 176.125 174.600 -0.051 0.000 1.000 166 S CA 0.725 58.893 58.200 -0.053 0.000 0.964 166 S CB 0.060 63.239 63.200 -0.035 0.000 0.763 166 S HN 0.457 nan 8.310 nan 0.000 0.512 167 K N 1.281 121.644 120.400 -0.062 0.000 2.161 167 K HA 0.064 4.394 4.320 0.017 0.000 0.205 167 K C 1.174 177.736 176.600 -0.063 0.000 1.035 167 K CA 1.247 57.502 56.287 -0.054 0.000 0.970 167 K CB -0.397 32.074 32.500 -0.048 0.000 0.866 167 K HN 0.442 nan 8.250 nan 0.000 0.461 168 D N -0.715 119.637 120.400 -0.080 0.000 2.395 168 D HA 0.087 4.737 4.640 0.017 0.000 0.213 168 D C -0.218 176.010 176.300 -0.119 0.000 1.110 168 D CA -0.020 53.928 54.000 -0.086 0.000 0.835 168 D CB 0.407 41.165 40.800 -0.070 0.000 0.965 168 D HN -0.100 nan 8.370 nan 0.000 0.505 169 S N -0.816 114.799 115.700 -0.141 0.000 3.445 169 S HA -0.200 4.279 4.470 0.017 0.000 0.319 169 S C 0.705 175.163 174.600 -0.237 0.000 1.209 169 S CA 1.182 59.272 58.200 -0.185 0.000 0.934 169 S CB -2.484 60.618 63.200 -0.164 0.000 0.999 169 S HN 0.850 nan 8.310 nan 0.000 0.582 170 T N -1.512 112.901 114.554 -0.236 0.000 2.852 170 T HA 0.730 5.090 4.350 0.017 0.000 0.281 170 T C -0.212 174.155 174.700 -0.555 0.000 0.993 170 T CA -0.537 61.426 62.100 -0.229 0.000 0.933 170 T CB 0.798 69.588 68.868 -0.130 0.000 1.187 170 T HN 0.163 nan 8.240 nan 0.000 0.559 171 Y N -1.046 119.027 120.300 -0.378 0.000 2.562 171 Y HA 0.679 5.238 4.550 0.016 0.000 0.343 171 Y C 0.371 175.717 175.900 -0.924 0.000 1.025 171 Y CA -0.847 56.915 58.100 -0.565 0.000 1.082 171 Y CB 2.673 40.779 38.460 -0.591 0.000 1.264 171 Y HN 0.794 nan 8.280 nan 0.000 0.478 172 S N 2.145 117.681 115.700 -0.272 0.000 2.588 172 S HA 0.715 5.195 4.470 0.017 0.000 0.275 172 S C -1.436 173.333 174.600 0.282 0.000 1.130 172 S CA -0.896 57.284 58.200 -0.034 0.000 0.855 172 S CB 2.087 65.280 63.200 -0.012 0.000 1.116 172 S HN 0.643 nan 8.310 nan 0.000 0.472 173 M N 1.853 121.700 119.600 0.411 0.000 2.484 173 M HA 0.616 5.106 4.480 0.017 0.000 0.289 173 M C -1.617 174.801 176.300 0.197 0.000 1.206 173 M CA -0.319 55.124 55.300 0.237 0.000 0.892 173 M CB 2.126 34.911 32.600 0.309 0.000 1.712 173 M HN 0.629 nan 8.290 nan 0.000 0.462 174 S N 1.813 117.539 115.700 0.043 0.000 2.500 174 S HA 0.707 5.187 4.470 0.017 0.000 0.301 174 S C -1.476 173.111 174.600 -0.021 0.000 1.092 174 S CA -0.426 57.868 58.200 0.157 0.000 1.030 174 S CB 1.760 65.111 63.200 0.251 0.000 1.031 174 S HN 0.710 nan 8.310 nan 0.000 0.483 175 S N 2.962 118.700 115.700 0.065 0.000 2.594 175 S HA 0.690 5.170 4.470 0.017 0.000 0.296 175 S C -1.162 173.574 174.600 0.228 0.000 1.124 175 S CA -0.388 57.911 58.200 0.165 0.000 1.011 175 S CB 1.234 64.644 63.200 0.351 0.000 1.016 175 S HN 0.733 nan 8.310 nan 0.000 0.485 176 T N 4.909 119.493 114.554 0.049 0.000 2.812 176 T HA 0.444 4.804 4.350 0.017 0.000 0.282 176 T C -1.034 173.484 174.700 -0.304 0.000 0.990 176 T CA -0.425 61.616 62.100 -0.098 0.000 0.960 176 T CB 1.142 69.946 68.868 -0.106 0.000 0.948 176 T HN 0.517 nan 8.240 nan 0.000 0.438 177 L N 4.198 125.074 121.223 -0.578 0.000 2.262 177 L HA 0.526 4.875 4.340 0.017 0.000 0.288 177 L C -0.211 176.437 176.870 -0.370 0.000 1.035 177 L CA 0.144 54.580 54.840 -0.672 0.000 0.820 177 L CB 0.649 41.999 42.059 -1.181 0.000 1.204 177 L HN 0.575 nan 8.230 nan 0.000 0.424 178 T N 6.869 121.276 114.554 -0.244 0.000 2.749 178 T HA 0.654 5.014 4.350 0.017 0.000 0.287 178 T C -0.105 174.526 174.700 -0.114 0.000 0.970 178 T CA -0.242 61.760 62.100 -0.163 0.000 0.980 178 T CB 0.477 69.272 68.868 -0.120 0.000 0.924 178 T HN 0.473 nan 8.240 nan 0.000 0.456 179 L N 1.845 123.010 121.223 -0.096 0.000 2.277 179 L HA 0.716 5.066 4.340 0.017 0.000 0.254 179 L C 0.706 177.563 176.870 -0.022 0.000 1.044 179 L CA -1.420 53.402 54.840 -0.029 0.000 0.842 179 L CB 1.825 43.904 42.059 0.033 0.000 1.422 179 L HN 0.563 nan 8.230 nan 0.000 0.422 180 T N -3.632 110.933 114.554 0.020 0.000 2.902 180 T HA 0.231 4.591 4.350 0.017 0.000 0.280 180 T C 0.710 175.445 174.700 0.058 0.000 0.992 180 T CA -0.692 61.419 62.100 0.019 0.000 1.015 180 T CB 1.817 70.699 68.868 0.024 0.000 1.044 180 T HN 0.702 nan 8.240 nan 0.000 0.520 181 K N 0.421 120.850 120.400 0.048 0.000 2.113 181 K HA -0.223 4.107 4.320 0.017 0.000 0.208 181 K C 1.482 178.165 176.600 0.138 0.000 1.047 181 K CA 2.033 58.380 56.287 0.099 0.000 0.928 181 K CB -0.375 32.161 32.500 0.061 0.000 0.716 181 K HN 0.700 nan 8.250 nan 0.000 0.446 182 D N 0.349 120.797 120.400 0.081 0.000 2.084 182 D HA -0.134 4.516 4.640 0.017 0.000 0.194 182 D C 1.687 178.029 176.300 0.069 0.000 0.990 182 D CA 1.407 55.443 54.000 0.059 0.000 0.826 182 D CB 0.119 40.938 40.800 0.032 0.000 0.971 182 D HN 0.306 nan 8.370 nan 0.000 0.453 183 E N -0.851 119.403 120.200 0.092 0.000 2.058 183 E HA -0.234 4.126 4.350 0.017 0.000 0.194 183 E C 1.923 178.646 176.600 0.206 0.000 0.997 183 E CA 0.812 57.284 56.400 0.120 0.000 0.801 183 E CB -0.232 29.543 29.700 0.125 0.000 0.746 183 E HN 0.402 nan 8.360 nan 0.000 0.450 184 Y N 2.003 122.359 120.300 0.093 0.000 2.128 184 Y HA -0.216 4.348 4.550 0.025 0.000 0.284 184 Y C 1.752 177.765 175.900 0.189 0.000 1.154 184 Y CA 1.770 59.951 58.100 0.135 0.000 1.149 184 Y CB -0.037 38.425 38.460 0.002 0.000 0.976 184 Y HN -0.020 nan 8.280 nan 0.000 0.505 185 E N -0.282 119.930 120.200 0.019 0.000 2.418 185 E HA -0.155 4.205 4.350 0.017 0.000 0.197 185 E C 2.202 178.739 176.600 -0.106 0.000 1.026 185 E CA 0.319 56.664 56.400 -0.092 0.000 0.862 185 E CB -0.119 29.583 29.700 0.002 0.000 0.799 185 E HN 0.437 nan 8.360 nan 0.000 0.518 186 R N 0.397 120.827 120.500 -0.116 0.000 2.096 186 R HA -0.089 4.261 4.340 0.017 0.000 0.235 186 R C 0.719 176.722 176.300 -0.495 0.000 1.127 186 R CA 1.048 56.969 56.100 -0.298 0.000 0.968 186 R CB 0.199 30.293 30.300 -0.343 0.000 0.861 186 R HN 0.159 nan 8.270 nan 0.000 0.440 187 H N -2.254 116.789 119.070 -0.046 0.000 2.771 187 H HA 0.174 4.734 4.556 0.006 0.000 0.344 187 H C -0.118 175.112 175.328 -0.164 0.000 1.260 187 H CA -0.608 55.361 56.048 -0.131 0.000 1.276 187 H CB 1.642 31.273 29.762 -0.219 0.000 1.881 187 H HN 0.009 nan 8.280 nan 0.000 0.615 188 N N -0.964 117.678 118.700 -0.096 0.000 2.325 188 N HA -0.050 4.700 4.740 0.017 0.000 0.220 188 N C -0.432 174.955 175.510 -0.206 0.000 1.176 188 N CA 0.116 53.105 53.050 -0.100 0.000 0.861 188 N CB 0.875 39.327 38.487 -0.059 0.000 1.230 188 N HN 0.306 nan 8.380 nan 0.000 0.479 189 S N -0.106 115.348 115.700 -0.409 0.000 2.442 189 S HA 0.455 4.935 4.470 0.017 0.000 0.297 189 S C -1.640 172.472 174.600 -0.813 0.000 1.131 189 S CA -0.417 57.513 58.200 -0.451 0.000 1.092 189 S CB 0.041 63.075 63.200 -0.277 0.000 0.998 189 S HN 0.191 nan 8.310 nan 0.000 0.478 190 Y N 2.325 122.363 120.300 -0.436 0.000 2.361 190 Y HA 0.480 5.031 4.550 0.001 0.000 0.337 190 Y C 0.407 176.166 175.900 -0.236 0.000 0.965 190 Y CA -0.649 57.246 58.100 -0.342 0.000 1.091 190 Y CB 2.453 40.568 38.460 -0.576 0.000 1.182 190 Y HN 0.500 nan 8.280 nan 0.000 0.450 191 T N 2.321 116.916 114.554 0.068 0.000 2.886 191 T HA 0.348 4.708 4.350 0.017 0.000 0.292 191 T C -1.438 173.153 174.700 -0.182 0.000 1.012 191 T CA -0.583 61.495 62.100 -0.036 0.000 0.982 191 T CB 1.303 70.125 68.868 -0.076 0.000 1.018 191 T HN 0.728 nan 8.240 nan 0.000 0.451 192 c N 3.892 122.260 118.600 -0.386 0.000 2.319 192 c HA 0.622 5.202 4.570 0.017 0.000 0.323 192 c C -0.542 173.296 174.090 -0.419 0.000 1.277 192 c CA -0.412 55.449 56.329 -0.780 0.000 1.517 192 c CB -0.559 41.439 42.510 -0.853 0.000 2.206 192 c HN 0.926 nan 8.230 nan 0.000 0.486 193 E N 4.236 124.209 120.200 -0.378 0.000 2.191 193 E HA 0.593 4.953 4.350 0.017 0.000 0.263 193 E C -0.739 175.752 176.600 -0.181 0.000 0.881 193 E CA -0.319 55.953 56.400 -0.212 0.000 0.757 193 E CB 1.911 31.525 29.700 -0.144 0.000 1.147 193 E HN 0.805 nan 8.360 nan 0.000 0.414 194 A N 2.688 125.425 122.820 -0.138 0.000 2.304 194 A HA 0.578 4.908 4.320 0.017 0.000 0.323 194 A C -0.357 177.181 177.584 -0.076 0.000 1.195 194 A CA -0.530 51.438 52.037 -0.116 0.000 0.826 194 A CB 1.123 20.047 19.000 -0.127 0.000 1.184 194 A HN 0.472 nan 8.150 nan 0.000 0.496 195 T N 3.011 117.530 114.554 -0.059 0.000 2.786 195 T HA 0.470 4.830 4.350 0.017 0.000 0.283 195 T C -0.597 174.103 174.700 0.000 0.000 0.992 195 T CA -0.155 61.929 62.100 -0.027 0.000 0.954 195 T CB 0.350 69.200 68.868 -0.030 0.000 0.934 195 T HN 0.730 nan 8.240 nan 0.000 0.440 196 H N 1.939 120.945 119.070 -0.106 0.000 2.834 196 H HA 0.311 4.877 4.556 0.016 0.000 0.369 196 H C 0.875 176.172 175.328 -0.052 0.000 1.174 196 H CA -0.861 55.120 56.048 -0.112 0.000 1.165 196 H CB 1.895 31.580 29.762 -0.129 0.000 1.820 196 H HN 0.599 nan 8.280 nan 0.000 0.558 197 K N -0.208 119.917 120.400 -0.458 0.000 2.362 197 K HA -0.081 4.249 4.320 0.017 0.000 0.200 197 K C 1.261 177.813 176.600 -0.080 0.000 1.046 197 K CA 1.852 57.994 56.287 -0.241 0.000 0.952 197 K CB -0.164 32.169 32.500 -0.279 0.000 0.753 197 K HN 0.490 nan 8.250 nan 0.000 0.466 198 T N -2.418 112.164 114.554 0.047 0.000 3.098 198 T HA -0.035 4.324 4.350 0.017 0.000 0.266 198 T C 0.648 175.400 174.700 0.087 0.000 1.145 198 T CA 0.396 62.583 62.100 0.145 0.000 1.092 198 T CB -0.125 68.919 68.868 0.293 0.000 0.908 198 T HN 0.217 nan 8.240 nan 0.000 0.526 199 S N -0.137 115.598 115.700 0.058 0.000 2.542 199 S HA 0.409 4.889 4.470 0.017 0.000 0.276 199 S C 0.765 175.372 174.600 0.012 0.000 1.148 199 S CA -0.105 58.115 58.200 0.034 0.000 0.886 199 S CB 1.326 64.549 63.200 0.039 0.000 1.109 199 S HN 0.337 nan 8.310 nan 0.000 0.458 200 T N 0.517 115.074 114.554 0.004 0.000 3.088 200 T HA 0.203 4.563 4.350 0.017 0.000 0.259 200 T C 0.625 175.321 174.700 -0.006 0.000 1.122 200 T CA 0.283 62.380 62.100 -0.005 0.000 1.095 200 T CB -0.163 68.702 68.868 -0.005 0.000 0.930 200 T HN 0.363 nan 8.240 nan 0.000 0.508 201 S N 3.422 119.121 115.700 -0.001 0.000 2.452 201 S HA 0.480 4.960 4.470 0.017 0.000 0.284 201 S C -2.490 172.105 174.600 -0.009 0.000 1.171 201 S CA -1.059 57.138 58.200 -0.006 0.000 1.064 201 S CB 1.103 64.302 63.200 -0.003 0.000 0.967 201 S HN 0.257 nan 8.310 nan 0.000 0.484 202 P HA 0.242 nan 4.420 nan 0.000 0.271 202 P C -0.672 176.608 177.300 -0.034 0.000 1.218 202 P CA -0.317 62.765 63.100 -0.031 0.000 0.780 202 P CB 0.401 32.075 31.700 -0.043 0.000 0.901 203 I N 2.407 122.953 120.570 -0.040 0.000 2.337 203 I HA 0.151 4.330 4.170 0.017 0.000 0.291 203 I C -0.147 175.933 176.117 -0.063 0.000 1.046 203 I CA -0.472 60.804 61.300 -0.039 0.000 1.324 203 I CB 0.680 38.660 38.000 -0.033 0.000 1.409 203 I HN -0.029 nan 8.210 nan 0.000 0.494 204 V N 7.383 127.263 119.914 -0.056 0.000 2.483 204 V HA 0.469 4.599 4.120 0.017 0.000 0.295 204 V C 0.049 176.106 176.094 -0.061 0.000 1.035 204 V CA -0.752 61.504 62.300 -0.073 0.000 0.896 204 V CB 1.749 33.535 31.823 -0.062 0.000 0.986 204 V HN 0.543 nan 8.190 nan 0.000 0.447 205 K N 2.586 122.938 120.400 -0.079 0.000 2.427 205 K HA 0.794 5.124 4.320 0.017 0.000 0.252 205 K C -0.986 175.602 176.600 -0.020 0.000 0.931 205 K CA -0.410 55.850 56.287 -0.045 0.000 0.793 205 K CB 2.299 34.765 32.500 -0.057 0.000 1.211 205 K HN 0.740 nan 8.250 nan 0.000 0.426 206 S N 1.245 116.967 115.700 0.036 0.000 2.638 206 S HA 0.792 5.271 4.470 0.017 0.000 0.274 206 S C -1.373 173.339 174.600 0.187 0.000 1.157 206 S CA -0.881 57.352 58.200 0.056 0.000 0.826 206 S CB 1.334 64.520 63.200 -0.024 0.000 1.139 206 S HN 0.524 nan 8.310 nan 0.000 0.474 207 F N -0.628 119.381 119.950 0.100 0.000 2.693 207 F HA 0.680 5.219 4.527 0.019 0.000 0.309 207 F C -1.554 174.338 175.800 0.154 0.000 1.129 207 F CA -0.963 57.100 58.000 0.106 0.000 0.948 207 F CB 0.831 39.896 39.000 0.109 0.000 1.315 207 F HN 0.498 nan 8.300 nan 0.000 0.447 208 N N 1.643 120.514 118.700 0.284 0.000 2.372 208 N HA 0.380 5.130 4.740 0.017 0.000 0.291 208 N C 0.479 176.209 175.510 0.366 0.000 1.024 208 N CA -1.052 52.100 53.050 0.169 0.000 0.873 208 N CB 2.358 40.901 38.487 0.093 0.000 1.206 208 N HN 0.768 nan 8.380 nan 0.000 0.486 209 R N 1.852 122.542 120.500 0.316 0.000 2.105 209 R HA -0.103 4.247 4.340 0.017 0.000 0.239 209 R C 0.226 176.637 176.300 0.185 0.000 1.135 209 R CA 1.515 57.800 56.100 0.310 0.000 0.967 209 R CB 0.022 30.335 30.300 0.022 0.000 0.861 209 R HN 0.567 nan 8.270 nan 0.000 0.442 210 N N 0.000 118.767 118.700 0.112 0.000 1.763 210 N HA 0.000 4.750 4.740 0.017 0.000 0.220 210 N CA 0.000 53.096 53.050 0.077 0.000 0.885 210 N CB 0.000 38.510 38.487 0.038 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667