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 2zkh_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVVLTQSPGI MSASPGEKVT ITcSASSSVS YMYWFQQKPG TSPKLWIYST DATA SEQUENCE SNLASGVPAR FRGSGSGTSY SLTISRMEAE DAATYYcQQR SGYPRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.004 176.000 0.007 0.000 1.003 1 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 2 V N 2.148 122.059 119.914 -0.005 0.000 2.485 2 V HA 0.160 4.456 4.120 0.294 0.000 0.287 2 V C 0.468 176.561 176.094 -0.002 0.000 1.022 2 V CA -0.276 62.020 62.300 -0.006 0.000 1.067 2 V CB 0.922 32.732 31.823 -0.022 0.000 0.967 2 V HN 0.565 nan 8.190 nan 0.000 0.479 3 V N 7.210 127.130 119.914 0.012 0.000 2.407 3 V HA 0.358 4.655 4.120 0.294 0.000 0.278 3 V C 0.073 176.181 176.094 0.024 0.000 1.037 3 V CA -0.434 61.879 62.300 0.021 0.000 0.900 3 V CB 1.282 33.122 31.823 0.028 0.000 0.983 3 V HN 0.613 nan 8.190 nan 0.000 0.459 4 L N 4.761 126.000 121.223 0.027 0.000 2.265 4 L HA 0.505 5.021 4.340 0.294 0.000 0.289 4 L C 0.141 177.044 176.870 0.055 0.000 1.033 4 L CA -0.129 54.728 54.840 0.028 0.000 0.814 4 L CB 1.451 43.508 42.059 -0.003 0.000 1.203 4 L HN 0.565 nan 8.230 nan 0.000 0.423 5 T N 2.863 117.454 114.554 0.062 0.000 2.756 5 T HA 0.332 4.859 4.350 0.294 0.000 0.290 5 T C -0.215 174.541 174.700 0.093 0.000 0.985 5 T CA -0.548 61.596 62.100 0.073 0.000 0.955 5 T CB 1.217 70.123 68.868 0.063 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.451 6 Q N 1.745 121.608 119.800 0.105 0.000 2.230 6 Q HA 0.635 5.152 4.340 0.294 0.000 0.253 6 Q C -0.544 175.527 176.000 0.118 0.000 0.919 6 Q CA -0.598 55.288 55.803 0.140 0.000 0.908 6 Q CB 1.518 30.352 28.738 0.160 0.000 1.245 6 Q HN 0.510 nan 8.270 nan 0.000 0.437 7 S N 2.562 118.340 115.700 0.131 0.000 2.536 7 S HA 0.559 5.205 4.470 0.294 0.000 0.287 7 S C -2.470 172.188 174.600 0.095 0.000 1.101 7 S CA -1.146 57.111 58.200 0.095 0.000 0.950 7 S CB 1.776 65.022 63.200 0.077 0.000 1.056 7 S HN 0.451 nan 8.310 nan 0.000 0.481 8 P HA 0.248 nan 4.420 nan 0.000 0.276 8 P C 0.779 178.114 177.300 0.059 0.000 1.261 8 P CA -0.337 62.796 63.100 0.054 0.000 0.800 8 P CB 0.416 32.139 31.700 0.039 0.000 1.066 9 G N -0.012 108.813 108.800 0.043 0.000 2.421 9 G HA2 0.022 4.159 3.960 0.294 0.000 0.217 9 G HA3 0.022 4.159 3.960 0.294 0.000 0.217 9 G C 0.492 175.410 174.900 0.030 0.000 1.143 9 G CA 0.539 45.661 45.100 0.036 0.000 0.784 9 G HN 0.543 nan 8.290 nan 0.000 0.541 10 I N -0.196 120.391 120.570 0.028 0.000 2.841 10 I HA 0.573 4.920 4.170 0.294 0.000 0.298 10 I C -1.273 174.864 176.117 0.034 0.000 1.304 10 I CA -1.277 60.041 61.300 0.030 0.000 1.019 10 I CB 1.998 40.005 38.000 0.013 0.000 1.282 10 I HN 0.252 nan 8.210 nan 0.000 0.432 11 M N 4.291 123.921 119.600 0.050 0.000 2.732 11 M HA 0.637 5.294 4.480 0.294 0.000 0.272 11 M C -1.701 174.644 176.300 0.076 0.000 1.203 11 M CA -0.532 54.800 55.300 0.052 0.000 0.841 11 M CB 2.035 34.660 32.600 0.042 0.000 1.685 11 M HN 0.431 nan 8.290 nan 0.000 0.492 12 S N 0.748 116.498 115.700 0.084 0.000 2.566 12 S HA 1.038 5.685 4.470 0.294 0.000 0.298 12 S C -0.820 173.826 174.600 0.076 0.000 1.083 12 S CA -0.249 58.017 58.200 0.109 0.000 0.978 12 S CB 2.129 65.435 63.200 0.177 0.000 1.073 12 S HN 1.448 nan 8.310 nan 0.000 0.491 13 A N 1.241 124.100 122.820 0.064 0.000 2.587 13 A HA 0.830 5.326 4.320 0.294 0.000 0.293 13 A C -0.473 177.125 177.584 0.023 0.000 1.087 13 A CA -0.826 51.231 52.037 0.033 0.000 0.692 13 A CB 1.482 20.488 19.000 0.011 0.000 1.291 13 A HN 0.808 nan 8.150 nan 0.000 0.407 14 S N 1.914 117.619 115.700 0.007 0.000 2.554 14 S HA 0.595 5.241 4.470 0.294 0.000 0.278 14 S C -2.589 172.004 174.600 -0.012 0.000 1.242 14 S CA -0.913 57.284 58.200 -0.005 0.000 1.051 14 S CB 0.919 64.114 63.200 -0.009 0.000 0.986 14 S HN 0.524 nan 8.310 nan 0.000 0.502 15 P HA 0.114 nan 4.420 nan 0.000 0.263 15 P C 0.988 178.275 177.300 -0.022 0.000 1.175 15 P CA 1.189 64.280 63.100 -0.016 0.000 0.761 15 P CB 0.177 31.870 31.700 -0.011 0.000 0.794 16 G N 1.450 110.232 108.800 -0.030 0.000 2.241 16 G HA2 -0.220 3.916 3.960 0.294 0.000 0.244 16 G HA3 -0.220 3.916 3.960 0.294 0.000 0.244 16 G C 0.043 174.919 174.900 -0.040 0.000 0.998 16 G CA -0.291 44.788 45.100 -0.034 0.000 0.621 16 G HN 0.556 nan 8.290 nan 0.000 0.519 17 E N 0.759 120.934 120.200 -0.040 0.000 2.343 17 E HA 0.428 4.954 4.350 0.294 0.000 0.269 17 E C 0.257 176.818 176.600 -0.065 0.000 1.047 17 E CA -0.529 55.846 56.400 -0.042 0.000 0.874 17 E CB 1.110 30.792 29.700 -0.029 0.000 1.033 17 E HN 0.280 nan 8.360 nan 0.000 0.409 18 K N 1.658 122.019 120.400 -0.064 0.000 2.298 18 K HA 0.241 4.738 4.320 0.294 0.000 0.280 18 K C -1.179 175.371 176.600 -0.084 0.000 1.032 18 K CA -0.274 55.962 56.287 -0.084 0.000 0.958 18 K CB 0.720 33.177 32.500 -0.071 0.000 0.978 18 K HN 0.185 nan 8.250 nan 0.000 0.472 19 V N 3.351 123.195 119.914 -0.117 0.000 2.531 19 V HA 0.295 4.592 4.120 0.294 0.000 0.301 19 V C -0.859 175.156 176.094 -0.132 0.000 1.034 19 V CA -0.735 61.497 62.300 -0.112 0.000 0.865 19 V CB 2.124 33.869 31.823 -0.129 0.000 0.995 19 V HN 0.876 nan 8.190 nan 0.000 0.424 20 T N 6.382 120.879 114.554 -0.095 0.000 2.840 20 T HA 0.649 5.176 4.350 0.294 0.000 0.287 20 T C -0.437 174.224 174.700 -0.065 0.000 0.991 20 T CA -0.231 61.813 62.100 -0.093 0.000 0.964 20 T CB 1.116 69.949 68.868 -0.059 0.000 0.954 20 T HN 0.670 nan 8.240 nan 0.000 0.438 21 I N 0.939 121.455 120.570 -0.090 0.000 2.530 21 I HA 0.853 5.200 4.170 0.294 0.000 0.297 21 I C -0.176 176.001 176.117 0.099 0.000 1.011 21 I CA -0.824 60.475 61.300 -0.002 0.000 1.107 21 I CB 2.332 40.330 38.000 -0.003 0.000 1.285 21 I HN 0.610 nan 8.210 nan 0.000 0.436 22 T N 2.314 116.989 114.554 0.201 0.000 2.912 22 T HA 0.571 5.097 4.350 0.294 0.000 0.288 22 T C -0.753 174.165 174.700 0.363 0.000 1.030 22 T CA -0.731 61.536 62.100 0.278 0.000 1.020 22 T CB 1.559 70.524 68.868 0.161 0.000 1.056 22 T HN 0.858 nan 8.240 nan 0.000 0.480 23 c N 2.296 121.127 118.600 0.385 0.000 2.396 23 c HA 0.809 5.555 4.570 0.294 0.000 0.321 23 c C -0.039 174.176 174.090 0.209 0.000 1.233 23 c CA -0.346 56.126 56.329 0.238 0.000 1.440 23 c CB 0.473 43.023 42.510 0.066 0.000 2.110 23 c HN 1.049 nan 8.230 nan 0.000 0.473 24 S N 4.068 119.852 115.700 0.140 0.000 2.449 24 S HA 0.791 5.437 4.470 0.294 0.000 0.310 24 S C -0.149 174.507 174.600 0.094 0.000 1.096 24 S CA -0.192 58.081 58.200 0.121 0.000 1.095 24 S CB 1.021 64.275 63.200 0.088 0.000 1.007 24 S HN 1.275 nan 8.310 nan 0.000 0.474 25 A N 3.226 126.109 122.820 0.105 0.000 2.306 25 A HA 0.551 5.048 4.320 0.294 0.000 0.314 25 A C 1.268 178.883 177.584 0.053 0.000 1.164 25 A CA -0.138 51.940 52.037 0.069 0.000 0.822 25 A CB 0.567 19.615 19.000 0.080 0.000 1.130 25 A HN 1.240 nan 8.150 nan 0.000 0.496 26 S N 1.088 116.810 115.700 0.036 0.000 2.423 26 S HA 0.001 4.648 4.470 0.294 0.000 0.231 26 S C 0.844 175.460 174.600 0.027 0.000 1.014 26 S CA 1.021 59.239 58.200 0.030 0.000 0.965 26 S CB -0.584 62.630 63.200 0.024 0.000 0.785 26 S HN 1.682 nan 8.310 nan 0.000 0.495 27 S N 0.866 116.582 115.700 0.027 0.000 2.595 27 S HA 0.663 5.310 4.470 0.294 0.000 0.281 27 S C -0.416 174.205 174.600 0.034 0.000 1.117 27 S CA -0.469 57.746 58.200 0.025 0.000 0.873 27 S CB 1.541 64.751 63.200 0.017 0.000 1.108 27 S HN 0.562 nan 8.310 nan 0.000 0.477 28 S N 0.568 116.287 115.700 0.032 0.000 2.572 28 S HA 0.554 5.200 4.470 0.294 0.000 0.279 28 S C 0.362 174.987 174.600 0.041 0.000 1.341 28 S CA -0.167 58.061 58.200 0.047 0.000 1.043 28 S CB 0.091 63.306 63.200 0.025 0.000 0.887 28 S HN 1.854 nan 8.310 nan 0.000 0.516 29 V N -0.530 119.427 119.914 0.072 0.000 3.040 29 V HA 0.612 4.909 4.120 0.294 0.000 0.312 29 V C 0.613 176.710 176.094 0.005 0.000 1.115 29 V CA -0.754 61.560 62.300 0.023 0.000 0.998 29 V CB 1.295 33.104 31.823 -0.023 0.000 1.042 29 V HN 0.847 nan 8.190 nan 0.000 0.433 30 S N 0.823 116.470 115.700 -0.088 0.000 2.395 30 S HA 0.206 4.853 4.470 0.294 0.000 0.225 30 S C -0.114 174.104 174.600 -0.636 0.000 1.027 30 S CA 1.256 59.249 58.200 -0.345 0.000 0.965 30 S CB -0.413 62.570 63.200 -0.362 0.000 0.812 30 S HN 0.795 nan 8.310 nan 0.000 0.482 31 Y N -0.673 119.597 120.300 -0.050 0.000 2.562 31 Y HA 0.644 5.370 4.550 0.293 0.000 0.345 31 Y C -0.476 175.083 175.900 -0.568 0.000 1.045 31 Y CA -1.248 56.705 58.100 -0.245 0.000 1.028 31 Y CB 1.254 39.516 38.460 -0.330 0.000 1.297 31 Y HN -0.054 nan 8.280 nan 0.000 0.463 32 M N 1.979 121.184 119.600 -0.658 0.000 2.508 32 M HA 0.561 5.217 4.480 0.294 0.000 0.327 32 M C -1.982 173.967 176.300 -0.585 0.000 1.160 32 M CA -1.022 53.847 55.300 -0.718 0.000 0.980 32 M CB 0.947 32.945 32.600 -1.004 0.000 1.693 32 M HN 0.519 nan 8.290 nan 0.000 0.452 33 Y N 1.505 121.654 120.300 -0.253 0.000 2.485 33 Y HA 0.666 5.391 4.550 0.293 0.000 0.345 33 Y C -1.377 174.386 175.900 -0.228 0.000 0.998 33 Y CA -0.313 57.721 58.100 -0.108 0.000 1.059 33 Y CB 1.498 39.941 38.460 -0.028 0.000 1.234 33 Y HN 0.677 nan 8.280 nan 0.000 0.461 34 W N 2.046 123.381 121.300 0.059 0.000 2.915 34 W HA 0.700 5.533 4.660 0.290 0.000 0.337 34 W C -1.756 174.717 176.519 -0.076 0.000 1.102 34 W CA -0.728 56.715 57.345 0.163 0.000 1.224 34 W CB 1.447 31.047 29.460 0.234 0.000 1.416 34 W HN 0.196 nan 8.180 nan 0.000 0.503 35 F N 1.432 121.760 119.950 0.630 0.000 2.565 35 F HA 0.394 5.096 4.527 0.292 0.000 0.313 35 F C 0.058 176.035 175.800 0.296 0.000 1.091 35 F CA -1.168 57.109 58.000 0.463 0.000 0.915 35 F CB 2.161 41.394 39.000 0.387 0.000 1.208 35 F HN 0.155 nan 8.300 nan 0.000 0.453 36 Q N 2.642 122.551 119.800 0.181 0.000 2.282 36 Q HA 0.469 4.985 4.340 0.294 0.000 0.260 36 Q C -1.468 174.439 176.000 -0.155 0.000 0.964 36 Q CA -0.679 54.890 55.803 -0.391 0.000 0.880 36 Q CB 2.178 30.242 28.738 -1.124 0.000 1.286 36 Q HN 0.791 nan 8.270 nan 0.000 0.445 37 Q N 2.754 122.425 119.800 -0.216 0.000 2.331 37 Q HA 0.415 4.931 4.340 0.294 0.000 0.272 37 Q C -1.699 174.212 176.000 -0.148 0.000 1.062 37 Q CA -0.570 55.185 55.803 -0.080 0.000 0.806 37 Q CB 1.937 30.734 28.738 0.099 0.000 1.312 37 Q HN 0.502 nan 8.270 nan 0.000 0.431 38 K N 3.070 123.411 120.400 -0.099 0.000 2.267 38 K HA 0.553 5.049 4.320 0.294 0.000 0.246 38 K C -2.580 173.999 176.600 -0.035 0.000 0.954 38 K CA -2.089 54.150 56.287 -0.080 0.000 0.824 38 K CB 1.632 34.087 32.500 -0.075 0.000 1.167 38 K HN 0.395 nan 8.250 nan 0.000 0.431 39 P HA -0.032 nan 4.420 nan 0.000 0.265 39 P C 0.452 177.748 177.300 -0.007 0.000 1.193 39 P CA 0.799 63.896 63.100 -0.005 0.000 0.765 39 P CB 0.452 32.153 31.700 0.002 0.000 0.823 40 G N 1.338 110.135 108.800 -0.005 0.000 2.179 40 G HA2 -0.200 3.936 3.960 0.294 0.000 0.260 40 G HA3 -0.200 3.936 3.960 0.294 0.000 0.260 40 G C 0.260 175.154 174.900 -0.009 0.000 0.977 40 G CA 0.493 45.589 45.100 -0.007 0.000 0.641 40 G HN 0.864 nan 8.290 nan 0.000 0.533 41 T N -2.366 112.181 114.554 -0.011 0.000 2.887 41 T HA 0.759 5.286 4.350 0.294 0.000 0.292 41 T C 0.170 174.861 174.700 -0.014 0.000 1.087 41 T CA 0.202 62.297 62.100 -0.009 0.000 1.009 41 T CB 1.844 70.712 68.868 -0.001 0.000 1.203 41 T HN 0.533 nan 8.240 nan 0.000 0.518 42 S N 2.277 117.972 115.700 -0.009 0.000 2.593 42 S HA 0.440 5.086 4.470 0.294 0.000 0.269 42 S C -2.297 172.306 174.600 0.006 0.000 1.334 42 S CA -0.683 57.506 58.200 -0.017 0.000 1.015 42 S CB -0.179 63.017 63.200 -0.007 0.000 0.912 42 S HN 0.628 nan 8.310 nan 0.000 0.541 43 P HA 0.213 nan 4.420 nan 0.000 0.267 43 P C -0.925 176.491 177.300 0.193 0.000 1.200 43 P CA -0.098 63.045 63.100 0.072 0.000 0.772 43 P CB 0.332 32.000 31.700 -0.054 0.000 0.855 44 K N 1.752 122.334 120.400 0.304 0.000 2.345 44 K HA 0.420 4.917 4.320 0.294 0.000 0.255 44 K C -0.667 176.237 176.600 0.506 0.000 0.934 44 K CA -1.054 55.450 56.287 0.361 0.000 0.801 44 K CB 1.418 34.114 32.500 0.327 0.000 1.137 44 K HN 0.264 nan 8.250 nan 0.000 0.424 45 L N 2.957 124.424 121.223 0.407 0.000 2.540 45 L HA -0.062 4.454 4.340 0.294 0.000 0.276 45 L C 0.103 177.106 176.870 0.221 0.000 1.212 45 L CA 1.088 55.974 54.840 0.076 0.000 0.893 45 L CB 0.131 42.213 42.059 0.038 0.000 1.138 45 L HN 0.819 nan 8.230 nan 0.000 0.491 46 W N 5.475 126.707 121.300 -0.115 0.000 3.298 46 W HA 0.325 5.168 4.660 0.305 0.000 0.239 46 W C -0.110 176.410 176.519 0.002 0.000 1.082 46 W CA -0.185 57.140 57.345 -0.034 0.000 1.711 46 W CB 0.546 30.021 29.460 0.025 0.000 0.944 46 W HN 0.308 nan 8.180 nan 0.000 0.712 47 I N 1.271 121.969 120.570 0.213 0.000 2.619 47 I HA 0.231 4.577 4.170 0.294 0.000 0.292 47 I C -1.175 175.075 176.117 0.222 0.000 1.100 47 I CA -1.170 60.224 61.300 0.157 0.000 1.043 47 I CB 2.085 40.209 38.000 0.208 0.000 1.239 47 I HN -0.143 nan 8.210 nan 0.000 0.420 48 Y N 1.577 121.900 120.300 0.038 0.000 2.536 48 Y HA 0.585 5.310 4.550 0.293 0.000 0.347 48 Y C 0.514 176.322 175.900 -0.153 0.000 1.000 48 Y CA -1.405 56.729 58.100 0.058 0.000 1.051 48 Y CB 1.590 40.147 38.460 0.161 0.000 1.259 48 Y HN 0.574 nan 8.280 nan 0.000 0.468 49 S N 1.764 117.197 115.700 -0.445 0.000 3.559 49 S HA -0.279 4.367 4.470 0.294 0.000 0.369 49 S C 0.783 175.268 174.600 -0.191 0.000 0.987 49 S CA 1.279 59.187 58.200 -0.487 0.000 1.187 49 S CB -2.149 60.816 63.200 -0.391 0.000 0.914 49 S HN 1.211 nan 8.310 nan 0.000 0.480 50 T N -1.619 112.825 114.554 -0.183 0.000 12.493 50 T HA -0.334 4.193 4.350 0.294 0.000 0.412 50 T C 1.081 175.831 174.700 0.083 0.000 1.492 50 T CA 2.530 64.674 62.100 0.072 0.000 2.445 50 T CB -1.755 67.258 68.868 0.242 0.000 2.784 50 T HN 1.558 nan 8.240 nan 0.000 0.755 51 S N 0.158 115.831 115.700 -0.046 0.000 2.817 51 S HA 0.280 4.927 4.470 0.294 0.000 0.262 51 S C -0.164 174.329 174.600 -0.179 0.000 1.051 51 S CA -0.593 57.568 58.200 -0.065 0.000 1.185 51 S CB 0.379 63.563 63.200 -0.027 0.000 1.152 51 S HN 0.568 nan 8.310 nan 0.000 0.653 52 N N 2.540 121.015 118.700 -0.375 0.000 2.434 52 N HA 0.356 5.273 4.740 0.294 0.000 0.272 52 N C -0.834 174.396 175.510 -0.467 0.000 1.040 52 N CA -0.244 52.453 53.050 -0.588 0.000 0.956 52 N CB 1.369 39.060 38.487 -1.327 0.000 1.108 52 N HN 0.357 nan 8.380 nan 0.000 0.481 53 L N 2.063 123.138 121.223 -0.247 0.000 2.367 53 L HA 0.234 4.750 4.340 0.294 0.000 0.275 53 L C 1.172 178.023 176.870 -0.032 0.000 1.129 53 L CA -0.484 54.251 54.840 -0.175 0.000 0.839 53 L CB 0.520 42.475 42.059 -0.173 0.000 1.133 53 L HN 0.471 nan 8.230 nan 0.000 0.453 54 A N 3.122 125.927 122.820 -0.025 0.000 2.386 54 A HA 0.149 4.646 4.320 0.294 0.000 0.246 54 A C 0.574 178.103 177.584 -0.092 0.000 1.089 54 A CA -0.154 51.908 52.037 0.042 0.000 0.790 54 A CB 0.406 19.391 19.000 -0.025 0.000 1.042 54 A HN 0.702 nan 8.150 nan 0.000 0.497 55 S N -0.218 115.452 115.700 -0.050 0.000 2.546 55 S HA 0.387 5.034 4.470 0.294 0.000 0.290 55 S C 1.503 176.033 174.600 -0.117 0.000 1.290 55 S CA 1.237 59.398 58.200 -0.065 0.000 1.069 55 S CB -0.300 62.879 63.200 -0.036 0.000 0.846 55 S HN 2.447 nan 8.310 nan 0.000 0.495 56 G N 2.880 111.613 108.800 -0.112 0.000 2.225 56 G HA2 -0.242 3.894 3.960 0.294 0.000 0.254 56 G HA3 -0.242 3.894 3.960 0.294 0.000 0.254 56 G C 0.143 174.909 174.900 -0.222 0.000 0.988 56 G CA 0.089 45.118 45.100 -0.117 0.000 0.625 56 G HN 1.049 nan 8.290 nan 0.000 0.527 57 V N 4.169 123.837 119.914 -0.410 0.000 2.470 57 V HA 0.406 4.703 4.120 0.294 0.000 0.276 57 V C -0.702 175.243 176.094 -0.248 0.000 1.040 57 V CA -0.829 61.070 62.300 -0.667 0.000 1.008 57 V CB 0.999 32.142 31.823 -1.133 0.000 0.990 57 V HN 0.347 nan 8.190 nan 0.000 0.477 58 P HA 0.202 nan 4.420 nan 0.000 0.274 58 P C 0.473 177.865 177.300 0.153 0.000 1.237 58 P CA -0.372 62.794 63.100 0.110 0.000 0.793 58 P CB 1.161 32.989 31.700 0.213 0.000 0.977 59 A N 2.548 125.412 122.820 0.073 0.000 2.125 59 A HA -0.177 4.320 4.320 0.294 0.000 0.219 59 A C 2.087 179.692 177.584 0.034 0.000 1.156 59 A CA 0.901 52.962 52.037 0.041 0.000 0.671 59 A CB -0.817 18.188 19.000 0.008 0.000 0.794 59 A HN 0.543 nan 8.150 nan 0.000 0.459 60 R N -1.234 119.280 120.500 0.024 0.000 2.139 60 R HA -0.112 4.404 4.340 0.294 0.000 0.243 60 R C -0.294 175.882 176.300 -0.206 0.000 1.145 60 R CA 0.704 56.731 56.100 -0.123 0.000 0.976 60 R CB -0.494 29.650 30.300 -0.261 0.000 0.866 60 R HN 0.501 nan 8.270 nan 0.000 0.449 61 F N 0.899 120.834 119.950 -0.025 0.000 2.399 61 F HA 0.269 4.970 4.527 0.290 0.000 0.342 61 F C 0.795 176.541 175.800 -0.089 0.000 1.106 61 F CA -0.361 57.612 58.000 -0.045 0.000 1.196 61 F CB 0.805 39.813 39.000 0.014 0.000 1.163 61 F HN -0.163 nan 8.300 nan 0.000 0.547 62 R N 1.520 122.053 120.500 0.055 0.000 2.515 62 R HA 0.543 5.059 4.340 0.294 0.000 0.291 62 R C -0.754 175.509 176.300 -0.062 0.000 1.046 62 R CA -0.608 55.482 56.100 -0.016 0.000 0.914 62 R CB 1.480 31.754 30.300 -0.043 0.000 1.191 62 R HN 0.862 nan 8.270 nan 0.000 0.435 63 G N 1.574 110.342 108.800 -0.054 0.000 2.367 63 G HA2 0.499 4.636 3.960 0.294 0.000 0.314 63 G HA3 0.499 4.636 3.960 0.294 0.000 0.314 63 G C -0.758 174.167 174.900 0.041 0.000 1.130 63 G CA -0.252 44.826 45.100 -0.036 0.000 0.864 63 G HN 0.673 nan 8.290 nan 0.000 0.486 64 S N -0.174 115.592 115.700 0.109 0.000 2.656 64 S HA 0.961 5.607 4.470 0.294 0.000 0.273 64 S C -0.133 174.565 174.600 0.163 0.000 1.168 64 S CA -0.119 58.142 58.200 0.101 0.000 0.817 64 S CB 1.712 64.925 63.200 0.022 0.000 1.146 64 S HN 2.471 nan 8.310 nan 0.000 0.475 65 G N -0.371 108.423 108.800 -0.011 0.000 2.355 65 G HA2 0.441 4.577 3.960 0.294 0.000 0.619 65 G HA3 0.441 4.577 3.960 0.294 0.000 0.619 65 G C -0.802 173.731 174.900 -0.612 0.000 1.337 65 G CA -0.067 44.830 45.100 -0.338 0.000 0.993 65 G HN 1.729 nan 8.290 nan 0.000 0.599 66 S N -1.382 113.746 115.700 -0.954 0.000 2.567 66 S HA 0.818 5.465 4.470 0.294 0.000 0.270 66 S C 1.006 175.299 174.600 -0.510 0.000 1.152 66 S CA 1.309 59.148 58.200 -0.603 0.000 0.835 66 S CB 0.998 64.042 63.200 -0.259 0.000 1.115 66 S HN 2.952 nan 8.310 nan 0.000 0.459 67 G N 2.346 111.045 108.800 -0.168 0.000 2.620 67 G HA2 -0.354 3.783 3.960 0.294 0.000 0.315 67 G HA3 -0.354 3.783 3.960 0.294 0.000 0.315 67 G C 0.930 175.876 174.900 0.076 0.000 1.179 67 G CA 1.709 46.784 45.100 -0.040 0.000 0.971 67 G HN 1.940 nan 8.290 nan 0.000 0.544 68 T N -2.628 111.939 114.554 0.023 0.000 3.069 68 T HA 0.612 5.139 4.350 0.294 0.000 0.252 68 T C 0.584 175.352 174.700 0.114 0.000 1.053 68 T CA 1.174 63.336 62.100 0.104 0.000 0.964 68 T CB 0.492 69.394 68.868 0.056 0.000 1.005 68 T HN 0.906 nan 8.240 nan 0.000 0.532 69 S N 1.012 116.674 115.700 -0.064 0.000 2.756 69 S HA 0.680 5.326 4.470 0.294 0.000 0.303 69 S C -1.706 172.760 174.600 -0.224 0.000 1.135 69 S CA -0.663 57.510 58.200 -0.046 0.000 1.066 69 S CB 0.715 63.876 63.200 -0.066 0.000 1.008 69 S HN 0.407 nan 8.310 nan 0.000 0.482 70 Y N 0.609 120.987 120.300 0.131 0.000 2.570 70 Y HA 0.695 5.421 4.550 0.294 0.000 0.345 70 Y C 0.428 176.524 175.900 0.327 0.000 1.014 70 Y CA -0.744 57.487 58.100 0.220 0.000 1.063 70 Y CB 2.137 40.748 38.460 0.252 0.000 1.272 70 Y HN 0.477 nan 8.280 nan 0.000 0.477 71 S N 1.562 117.535 115.700 0.456 0.000 2.564 71 S HA 0.623 5.269 4.470 0.294 0.000 0.274 71 S C -2.144 172.398 174.600 -0.097 0.000 1.124 71 S CA -0.592 57.736 58.200 0.214 0.000 0.869 71 S CB 2.037 65.276 63.200 0.066 0.000 1.105 71 S HN 0.449 nan 8.310 nan 0.000 0.472 72 L N 2.546 123.470 121.223 -0.497 0.000 2.349 72 L HA 0.706 5.222 4.340 0.294 0.000 0.278 72 L C -0.794 175.857 176.870 -0.364 0.000 0.996 72 L CA 0.243 54.652 54.840 -0.719 0.000 0.825 72 L CB 1.262 42.478 42.059 -1.405 0.000 1.243 72 L HN 0.669 nan 8.230 nan 0.000 0.412 73 T N 6.443 120.854 114.554 -0.239 0.000 2.807 73 T HA 0.624 5.151 4.350 0.294 0.000 0.279 73 T C -0.162 174.391 174.700 -0.244 0.000 0.993 73 T CA -0.162 61.821 62.100 -0.195 0.000 0.970 73 T CB 0.979 69.767 68.868 -0.133 0.000 0.950 73 T HN 0.435 nan 8.240 nan 0.000 0.441 74 I N 2.750 123.129 120.570 -0.318 0.000 2.330 74 I HA 0.207 4.553 4.170 0.294 0.000 0.289 74 I C 1.677 177.625 176.117 -0.282 0.000 1.001 74 I CA -0.651 60.370 61.300 -0.464 0.000 1.193 74 I CB 1.671 39.304 38.000 -0.611 0.000 1.345 74 I HN 0.755 nan 8.210 nan 0.000 0.461 75 S N 5.491 121.048 115.700 -0.238 0.000 2.370 75 S HA -0.162 4.485 4.470 0.294 0.000 0.226 75 S C 1.049 175.570 174.600 -0.132 0.000 1.033 75 S CA 0.778 58.888 58.200 -0.150 0.000 1.011 75 S CB -0.029 63.102 63.200 -0.117 0.000 0.852 75 S HN 0.775 nan 8.310 nan 0.000 0.457 76 R N 0.673 121.082 120.500 -0.152 0.000 2.605 76 R HA 0.408 4.925 4.340 0.294 0.000 0.291 76 R C -0.822 175.399 176.300 -0.131 0.000 1.226 76 R CA -0.717 55.315 56.100 -0.112 0.000 0.981 76 R CB 0.949 31.203 30.300 -0.077 0.000 1.215 76 R HN 0.451 nan 8.270 nan 0.000 0.428 77 M N 1.334 120.863 119.600 -0.120 0.000 2.240 77 M HA 0.422 5.078 4.480 0.294 0.000 0.333 77 M C -0.576 175.696 176.300 -0.047 0.000 1.110 77 M CA 0.496 55.730 55.300 -0.110 0.000 1.173 77 M CB 0.996 33.545 32.600 -0.086 0.000 1.458 77 M HN 0.460 nan 8.290 nan 0.000 0.458 78 E N 1.222 121.416 120.200 -0.009 0.000 2.244 78 E HA 0.692 5.218 4.350 0.294 0.000 0.266 78 E C 0.405 177.035 176.600 0.050 0.000 0.914 78 E CA 0.078 56.495 56.400 0.029 0.000 0.794 78 E CB 1.899 31.637 29.700 0.063 0.000 1.210 78 E HN 0.801 nan 8.360 nan 0.000 0.414 79 A N 2.715 125.558 122.820 0.039 0.000 1.940 79 A HA -0.251 4.245 4.320 0.294 0.000 0.219 79 A C 1.590 179.210 177.584 0.059 0.000 1.176 79 A CA 2.115 54.173 52.037 0.036 0.000 0.631 79 A CB -0.809 18.200 19.000 0.016 0.000 0.814 79 A HN 0.772 nan 8.150 nan 0.000 0.446 80 E N -0.350 119.898 120.200 0.080 0.000 2.401 80 E HA -0.209 4.317 4.350 0.294 0.000 0.199 80 E C 0.365 177.053 176.600 0.146 0.000 1.023 80 E CA 1.201 57.662 56.400 0.102 0.000 0.859 80 E CB -0.368 29.405 29.700 0.122 0.000 0.780 80 E HN 0.505 nan 8.360 nan 0.000 0.523 81 D N 1.414 121.929 120.400 0.192 0.000 2.347 81 D HA 0.065 4.881 4.640 0.294 0.000 0.215 81 D C 0.340 176.786 176.300 0.243 0.000 0.976 81 D CA 0.723 54.907 54.000 0.307 0.000 0.884 81 D CB 0.025 41.013 40.800 0.314 0.000 0.915 81 D HN 0.312 nan 8.370 nan 0.000 0.526 82 A N 0.707 123.604 122.820 0.129 0.000 2.515 82 A HA 0.473 4.970 4.320 0.294 0.000 0.263 82 A C 0.430 178.019 177.584 0.008 0.000 1.096 82 A CA 0.520 52.609 52.037 0.087 0.000 0.769 82 A CB -0.118 18.912 19.000 0.049 0.000 1.040 82 A HN 0.211 nan 8.150 nan 0.000 0.505 83 A N 2.364 125.165 122.820 -0.032 0.000 2.483 83 A HA 0.725 5.221 4.320 0.294 0.000 0.294 83 A C -0.280 177.138 177.584 -0.278 0.000 1.077 83 A CA -0.395 51.494 52.037 -0.247 0.000 0.633 83 A CB 0.210 18.875 19.000 -0.558 0.000 1.318 83 A HN 0.872 nan 8.150 nan 0.000 0.455 84 T N 1.064 115.400 114.554 -0.364 0.000 2.795 84 T HA 0.620 5.147 4.350 0.294 0.000 0.282 84 T C -1.352 173.011 174.700 -0.562 0.000 0.980 84 T CA 0.364 62.253 62.100 -0.352 0.000 1.012 84 T CB 0.244 68.925 68.868 -0.311 0.000 0.936 84 T HN 0.345 nan 8.240 nan 0.000 0.457 85 Y N 1.638 121.821 120.300 -0.195 0.000 2.352 85 Y HA 0.515 5.242 4.550 0.296 0.000 0.339 85 Y C -0.503 175.397 175.900 -0.000 0.000 0.992 85 Y CA -1.074 57.029 58.100 0.005 0.000 1.100 85 Y CB 1.077 39.613 38.460 0.127 0.000 1.192 85 Y HN 0.586 nan 8.280 nan 0.000 0.458 86 Y N 1.924 122.512 120.300 0.481 0.000 2.393 86 Y HA 0.501 5.226 4.550 0.291 0.000 0.341 86 Y C 0.329 176.446 175.900 0.362 0.000 0.988 86 Y CA -1.321 57.010 58.100 0.385 0.000 1.078 86 Y CB 1.191 39.841 38.460 0.316 0.000 1.203 86 Y HN 0.753 nan 8.280 nan 0.000 0.453 87 c N 1.870 120.521 118.600 0.085 0.000 2.422 87 c HA 0.776 5.523 4.570 0.294 0.000 0.364 87 c C -0.416 173.643 174.090 -0.051 0.000 1.251 87 c CA -0.551 55.484 56.329 -0.491 0.000 2.441 87 c CB 1.097 42.942 42.510 -1.108 0.000 2.393 87 c HN 0.907 nan 8.230 nan 0.000 0.606 88 Q N 1.114 120.826 119.800 -0.146 0.000 2.353 88 Q HA 0.489 5.005 4.340 0.294 0.000 0.275 88 Q C -1.740 174.186 176.000 -0.124 0.000 1.029 88 Q CA -0.124 55.560 55.803 -0.197 0.000 0.848 88 Q CB 2.227 30.843 28.738 -0.202 0.000 1.390 88 Q HN 0.968 nan 8.270 nan 0.000 0.401 89 Q N 1.936 121.620 119.800 -0.193 0.000 2.345 89 Q HA 0.592 5.109 4.340 0.294 0.000 0.268 89 Q C -0.935 174.983 176.000 -0.137 0.000 1.054 89 Q CA -0.604 55.146 55.803 -0.088 0.000 0.835 89 Q CB 1.920 30.585 28.738 -0.122 0.000 1.339 89 Q HN 0.604 nan 8.270 nan 0.000 0.447 90 R N 1.488 121.963 120.500 -0.040 0.000 2.698 90 R HA 0.313 4.830 4.340 0.294 0.000 0.422 90 R C -0.147 176.083 176.300 -0.117 0.000 1.073 90 R CA -0.062 55.938 56.100 -0.167 0.000 1.054 90 R CB 0.686 30.848 30.300 -0.230 0.000 1.373 90 R HN 0.689 nan 8.270 nan 0.000 0.593 91 S N -0.043 115.607 115.700 -0.084 0.000 2.558 91 S HA 0.192 4.838 4.470 0.294 0.000 0.217 91 S C 0.762 175.305 174.600 -0.096 0.000 0.975 91 S CA 0.563 58.737 58.200 -0.044 0.000 0.912 91 S CB 0.756 63.948 63.200 -0.013 0.000 0.776 91 S HN 0.651 nan 8.310 nan 0.000 0.526 92 G N -0.417 108.261 108.800 -0.204 0.000 2.500 92 G HA2 0.522 4.659 3.960 0.294 0.000 0.299 92 G HA3 0.522 4.659 3.960 0.294 0.000 0.299 92 G C -2.178 172.431 174.900 -0.486 0.000 1.242 92 G CA -0.734 44.222 45.100 -0.240 0.000 0.859 92 G HN 0.145 nan 8.290 nan 0.000 0.481 93 Y N 1.531 121.824 120.300 -0.013 0.000 2.393 93 Y HA 0.600 5.327 4.550 0.294 0.000 0.341 93 Y C -1.526 174.365 175.900 -0.015 0.000 0.988 93 Y CA -1.440 56.648 58.100 -0.019 0.000 1.078 93 Y CB 1.689 40.140 38.460 -0.015 0.000 1.203 93 Y HN 0.389 nan 8.280 nan 0.000 0.453 94 P HA 0.348 nan 4.420 nan 0.000 0.277 94 P C -0.913 176.357 177.300 -0.051 0.000 1.240 94 P CA -0.778 62.375 63.100 0.089 0.000 0.798 94 P CB 1.006 32.743 31.700 0.063 0.000 0.979 95 R N 0.705 121.146 120.500 -0.100 0.000 2.570 95 R HA 0.426 4.943 4.340 0.294 0.000 0.277 95 R C 0.673 176.853 176.300 -0.200 0.000 1.039 95 R CA 0.432 56.398 56.100 -0.222 0.000 1.065 95 R CB -0.208 29.936 30.300 -0.260 0.000 0.964 95 R HN 0.662 nan 8.270 nan 0.000 0.428 96 T N -0.960 113.423 114.554 -0.285 0.000 2.906 96 T HA 0.693 5.219 4.350 0.294 0.000 0.295 96 T C -0.693 173.789 174.700 -0.364 0.000 1.075 96 T CA -0.804 61.181 62.100 -0.191 0.000 1.005 96 T CB 1.052 69.881 68.868 -0.065 0.000 1.136 96 T HN 0.224 nan 8.240 nan 0.000 0.498 97 F N 0.195 120.115 119.950 -0.050 0.000 2.522 97 F HA 0.697 5.403 4.527 0.298 0.000 0.324 97 F C 1.190 177.006 175.800 0.026 0.000 1.077 97 F CA -0.626 57.357 58.000 -0.029 0.000 0.944 97 F CB 1.895 40.833 39.000 -0.103 0.000 1.175 97 F HN 1.032 nan 8.300 nan 0.000 0.468 98 G N 0.231 109.177 108.800 0.243 0.000 2.651 98 G HA2 0.368 4.505 3.960 0.294 0.000 0.260 98 G HA3 0.368 4.505 3.960 0.294 0.000 0.260 98 G C 0.949 176.030 174.900 0.303 0.000 1.216 98 G CA -0.222 44.998 45.100 0.199 0.000 0.913 98 G HN 0.938 nan 8.290 nan 0.000 0.535 99 G N -1.523 107.407 108.800 0.217 0.000 2.920 99 G HA2 0.491 4.628 3.960 0.294 0.000 0.208 99 G HA3 0.491 4.628 3.960 0.294 0.000 0.208 99 G C 0.916 175.943 174.900 0.211 0.000 1.159 99 G CA 0.903 46.134 45.100 0.218 0.000 0.784 99 G HN 1.944 nan 8.290 nan 0.000 0.535 100 G N -1.596 107.266 108.800 0.103 0.000 2.712 100 G HA2 0.129 4.265 3.960 0.294 0.000 0.686 100 G HA3 0.129 4.265 3.960 0.294 0.000 0.686 100 G C -0.610 174.237 174.900 -0.089 0.000 1.181 100 G CA -0.415 44.505 45.100 -0.299 0.000 0.762 100 G HN 0.511 nan 8.290 nan 0.000 0.641 101 T N 1.621 116.145 114.554 -0.051 0.000 2.786 101 T HA 0.537 5.063 4.350 0.294 0.000 0.283 101 T C 0.240 174.965 174.700 0.042 0.000 0.992 101 T CA -0.488 61.644 62.100 0.053 0.000 0.954 101 T CB 1.495 70.453 68.868 0.149 0.000 0.934 101 T HN 0.743 nan 8.240 nan 0.000 0.440 102 K N 3.601 124.015 120.400 0.024 0.000 2.262 102 K HA 0.478 4.975 4.320 0.294 0.000 0.282 102 K C -0.803 175.848 176.600 0.086 0.000 1.066 102 K CA -0.752 55.553 56.287 0.031 0.000 0.901 102 K CB 0.275 32.785 32.500 0.016 0.000 1.089 102 K HN 0.343 nan 8.250 nan 0.000 0.476 103 L N 4.541 125.842 121.223 0.131 0.000 2.255 103 L HA 0.367 4.883 4.340 0.294 0.000 0.289 103 L C -0.830 176.109 176.870 0.115 0.000 1.046 103 L CA 0.365 55.289 54.840 0.139 0.000 0.816 103 L CB 0.687 42.873 42.059 0.212 0.000 1.197 103 L HN 0.759 nan 8.230 nan 0.000 0.427 104 E N 4.549 124.818 120.200 0.115 0.000 2.243 104 E HA 0.460 4.987 4.350 0.294 0.000 0.260 104 E C -0.889 175.782 176.600 0.119 0.000 0.985 104 E CA -1.108 55.370 56.400 0.131 0.000 0.858 104 E CB 1.872 31.694 29.700 0.203 0.000 1.210 104 E HN 0.395 nan 8.360 nan 0.000 0.411 105 I N 1.816 122.449 120.570 0.106 0.000 2.331 105 I HA 0.179 4.526 4.170 0.294 0.000 0.292 105 I C 0.220 176.384 176.117 0.077 0.000 0.998 105 I CA -0.492 60.843 61.300 0.059 0.000 1.267 105 I CB 0.848 38.846 38.000 -0.002 0.000 1.386 105 I HN 0.378 nan 8.210 nan 0.000 0.476 106 K N 7.171 127.602 120.400 0.052 0.000 2.322 106 K HA 0.340 4.836 4.320 0.294 0.000 0.283 106 K C -0.085 176.404 176.600 -0.184 0.000 1.042 106 K CA -0.173 56.131 56.287 0.029 0.000 0.958 106 K CB 0.819 33.354 32.500 0.058 0.000 0.984 106 K HN 0.732 nan 8.250 nan 0.000 0.473 107 R N 1.843 122.036 120.500 -0.512 0.000 2.906 107 R HA 0.661 5.177 4.340 0.294 0.000 0.258 107 R C -1.287 174.758 176.300 -0.425 0.000 1.156 107 R CA -1.126 54.680 56.100 -0.489 0.000 0.996 107 R CB 0.576 30.553 30.300 -0.538 0.000 1.259 107 R HN 0.442 nan 8.270 nan 0.000 0.462 108 A N 0.856 123.545 122.820 -0.219 0.000 2.425 108 A HA 0.235 4.731 4.320 0.294 0.000 0.242 108 A C -0.599 177.020 177.584 0.058 0.000 1.077 108 A CA -0.271 51.737 52.037 -0.048 0.000 0.781 108 A CB -0.120 18.870 19.000 -0.016 0.000 1.020 108 A HN 0.659 nan 8.150 nan 0.000 0.494 109 D N 0.206 120.724 120.400 0.196 0.000 2.423 109 D HA 0.450 5.266 4.640 0.294 0.000 0.238 109 D C 0.091 176.545 176.300 0.257 0.000 1.142 109 D CA 1.461 55.655 54.000 0.324 0.000 0.884 109 D CB 0.912 41.866 40.800 0.256 0.000 1.199 109 D HN 0.773 nan 8.370 nan 0.000 0.438 110 A N 0.727 123.747 122.820 0.334 0.000 2.459 110 A HA 0.660 5.157 4.320 0.294 0.000 0.296 110 A C -0.536 177.180 177.584 0.220 0.000 1.039 110 A CA -0.678 51.497 52.037 0.230 0.000 0.698 110 A CB 1.405 20.518 19.000 0.188 0.000 1.261 110 A HN 0.544 nan 8.150 nan 0.000 0.405 111 A N 3.746 126.657 122.820 0.151 0.000 2.425 111 A HA 0.692 5.188 4.320 0.294 0.000 0.249 111 A C -2.235 175.382 177.584 0.055 0.000 1.084 111 A CA -1.223 50.868 52.037 0.091 0.000 0.781 111 A CB -0.400 18.652 19.000 0.087 0.000 1.019 111 A HN 0.586 nan 8.150 nan 0.000 0.490 112 P HA 0.135 nan 4.420 nan 0.000 0.271 112 P C -0.404 176.937 177.300 0.069 0.000 1.216 112 P CA 0.190 63.328 63.100 0.063 0.000 0.776 112 P CB 0.438 32.065 31.700 -0.121 0.000 0.881 113 T N 2.543 117.163 114.554 0.111 0.000 2.728 113 T HA 0.280 4.807 4.350 0.294 0.000 0.296 113 T C 0.197 174.956 174.700 0.098 0.000 0.940 113 T CA -0.249 61.902 62.100 0.086 0.000 1.013 113 T CB 0.211 69.130 68.868 0.086 0.000 0.912 113 T HN 0.085 nan 8.240 nan 0.000 0.484 114 V N 3.760 123.707 119.914 0.055 0.000 2.435 114 V HA 0.558 4.854 4.120 0.294 0.000 0.290 114 V C 0.050 176.157 176.094 0.022 0.000 1.030 114 V CA -0.644 61.680 62.300 0.040 0.000 0.881 114 V CB 1.725 33.534 31.823 -0.023 0.000 0.983 114 V HN 0.920 nan 8.190 nan 0.000 0.445 115 S N 5.189 120.916 115.700 0.046 0.000 2.594 115 S HA 0.630 5.276 4.470 0.294 0.000 0.296 115 S C -0.611 173.837 174.600 -0.253 0.000 1.124 115 S CA -0.359 57.779 58.200 -0.102 0.000 1.011 115 S CB 1.717 64.941 63.200 0.041 0.000 1.016 115 S HN 0.670 nan 8.310 nan 0.000 0.485 116 I N 3.123 123.460 120.570 -0.388 0.000 2.460 116 I HA 0.630 4.976 4.170 0.294 0.000 0.298 116 I C -1.727 174.033 176.117 -0.595 0.000 0.989 116 I CA -1.026 60.122 61.300 -0.253 0.000 1.173 116 I CB 0.819 38.860 38.000 0.069 0.000 1.338 116 I HN 0.545 nan 8.210 nan 0.000 0.456 117 F N 7.054 126.991 119.950 -0.022 0.000 2.539 117 F HA 0.506 5.207 4.527 0.291 0.000 0.318 117 F C -2.214 173.366 175.800 -0.367 0.000 1.135 117 F CA -2.155 55.733 58.000 -0.187 0.000 0.915 117 F CB 1.304 40.218 39.000 -0.142 0.000 1.176 117 F HN 0.274 nan 8.300 nan 0.000 0.440 118 P HA 0.197 nan 4.420 nan 0.000 0.273 118 P C -2.609 174.489 177.300 -0.336 0.000 1.250 118 P CA -1.330 61.300 63.100 -0.783 0.000 0.793 118 P CB -0.092 31.089 31.700 -0.865 0.000 1.011 119 P HA 0.022 nan 4.420 nan 0.000 0.267 119 P C -0.004 177.165 177.300 -0.219 0.000 1.200 119 P CA 0.232 63.124 63.100 -0.347 0.000 0.772 119 P CB 0.069 31.416 31.700 -0.588 0.000 0.855 120 S N 0.525 116.130 115.700 -0.158 0.000 2.592 120 S HA 0.083 4.730 4.470 0.294 0.000 0.271 120 S C 1.584 176.133 174.600 -0.085 0.000 1.326 120 S CA -0.051 58.088 58.200 -0.102 0.000 1.024 120 S CB 0.858 64.008 63.200 -0.083 0.000 0.921 120 S HN 0.414 nan 8.310 nan 0.000 0.527 121 S N 0.658 116.328 115.700 -0.050 0.000 2.374 121 S HA -0.245 4.401 4.470 0.294 0.000 0.227 121 S C 1.796 176.377 174.600 -0.032 0.000 1.037 121 S CA 1.878 60.060 58.200 -0.028 0.000 1.024 121 S CB -0.797 62.395 63.200 -0.013 0.000 0.861 121 S HN 0.922 nan 8.310 nan 0.000 0.456 122 E N 0.141 120.318 120.200 -0.038 0.000 2.106 122 E HA -0.220 4.306 4.350 0.294 0.000 0.192 122 E C 2.238 178.811 176.600 -0.045 0.000 0.984 122 E CA 1.282 57.661 56.400 -0.036 0.000 0.806 122 E CB -0.467 29.213 29.700 -0.034 0.000 0.750 122 E HN 0.721 nan 8.360 nan 0.000 0.458 123 Q N 0.423 120.185 119.800 -0.064 0.000 2.079 123 Q HA -0.148 4.369 4.340 0.294 0.000 0.200 123 Q C 2.405 178.362 176.000 -0.072 0.000 0.974 123 Q CA 1.324 57.082 55.803 -0.076 0.000 0.840 123 Q CB -0.055 28.619 28.738 -0.106 0.000 0.898 123 Q HN 0.425 nan 8.270 nan 0.000 0.430 124 L N 0.079 121.257 121.223 -0.075 0.000 2.042 124 L HA -0.222 4.294 4.340 0.294 0.000 0.210 124 L C 2.453 179.312 176.870 -0.019 0.000 1.076 124 L CA 1.624 56.436 54.840 -0.047 0.000 0.749 124 L CB -0.661 41.385 42.059 -0.022 0.000 0.893 124 L HN 0.279 nan 8.230 nan 0.000 0.432 125 T N -0.938 113.605 114.554 -0.018 0.000 2.803 125 T HA -0.177 4.349 4.350 0.294 0.000 0.269 125 T C 1.966 176.659 174.700 -0.013 0.000 1.052 125 T CA 1.633 63.727 62.100 -0.010 0.000 1.136 125 T CB -0.226 68.635 68.868 -0.011 0.000 0.864 125 T HN 0.548 nan 8.240 nan 0.000 0.467 126 S N 0.208 115.895 115.700 -0.022 0.000 2.561 126 S HA 0.290 4.936 4.470 0.294 0.000 0.225 126 S C 1.775 176.364 174.600 -0.019 0.000 0.977 126 S CA 0.761 58.948 58.200 -0.022 0.000 0.926 126 S CB -0.295 62.887 63.200 -0.030 0.000 0.769 126 S HN 0.734 nan 8.310 nan 0.000 0.533 127 G N -0.413 108.378 108.800 -0.016 0.000 2.157 127 G HA2 -0.037 4.100 3.960 0.294 0.000 0.239 127 G HA3 -0.037 4.100 3.960 0.294 0.000 0.239 127 G C 0.266 175.156 174.900 -0.017 0.000 0.982 127 G CA -0.232 44.863 45.100 -0.008 0.000 0.650 127 G HN 1.171 nan 8.290 nan 0.000 0.527 128 G N -0.923 107.853 108.800 -0.040 0.000 2.453 128 G HA2 0.867 5.004 3.960 0.294 0.000 0.323 128 G HA3 0.867 5.004 3.960 0.294 0.000 0.323 128 G C -0.385 174.444 174.900 -0.119 0.000 1.198 128 G CA -0.084 44.977 45.100 -0.065 0.000 0.959 128 G HN 1.658 nan 8.290 nan 0.000 0.482 129 A N 0.963 123.687 122.820 -0.160 0.000 2.651 129 A HA 0.675 5.171 4.320 0.294 0.000 0.290 129 A C -0.221 177.183 177.584 -0.299 0.000 1.185 129 A CA -0.454 51.389 52.037 -0.323 0.000 0.746 129 A CB 0.959 19.694 19.000 -0.441 0.000 1.213 129 A HN 0.646 nan 8.150 nan 0.000 0.429 130 S N 1.055 116.591 115.700 -0.275 0.000 2.457 130 S HA 0.532 5.178 4.470 0.294 0.000 0.289 130 S C 0.056 174.505 174.600 -0.251 0.000 1.163 130 S CA -0.425 57.634 58.200 -0.236 0.000 1.078 130 S CB 1.246 64.343 63.200 -0.172 0.000 0.987 130 S HN 0.586 nan 8.310 nan 0.000 0.482 131 V N 4.266 124.030 119.914 -0.250 0.000 2.427 131 V HA 0.485 4.782 4.120 0.294 0.000 0.286 131 V C -0.121 175.977 176.094 0.006 0.000 1.034 131 V CA -0.627 61.613 62.300 -0.099 0.000 0.893 131 V CB 1.477 33.261 31.823 -0.064 0.000 0.982 131 V HN 0.625 nan 8.190 nan 0.000 0.452 132 V N 3.799 123.811 119.914 0.163 0.000 2.555 132 V HA 0.443 4.740 4.120 0.294 0.000 0.302 132 V C -0.337 175.884 176.094 0.211 0.000 1.038 132 V CA -0.479 61.881 62.300 0.101 0.000 0.887 132 V CB 1.897 33.596 31.823 -0.205 0.000 0.991 132 V HN 1.021 nan 8.190 nan 0.000 0.434 133 c N 6.226 124.908 118.600 0.136 0.000 2.369 133 c HA 0.746 5.492 4.570 0.294 0.000 0.322 133 c C -0.772 173.255 174.090 -0.106 0.000 1.258 133 c CA -0.684 55.638 56.329 -0.011 0.000 1.487 133 c CB -0.178 42.232 42.510 -0.168 0.000 2.165 133 c HN 0.667 nan 8.230 nan 0.000 0.483 134 F N 6.363 126.441 119.950 0.214 0.000 2.420 134 F HA 0.609 5.309 4.527 0.288 0.000 0.342 134 F C 0.114 175.981 175.800 0.112 0.000 1.113 134 F CA -1.041 57.060 58.000 0.169 0.000 1.059 134 F CB 1.212 40.344 39.000 0.220 0.000 1.128 134 F HN 0.196 nan 8.300 nan 0.000 0.475 135 L N 4.433 125.853 121.223 0.327 0.000 2.324 135 L HA 0.409 4.925 4.340 0.294 0.000 0.274 135 L C -0.736 176.379 176.870 0.408 0.000 1.012 135 L CA -0.413 54.576 54.840 0.249 0.000 0.859 135 L CB 0.561 42.691 42.059 0.118 0.000 1.224 135 L HN 0.529 nan 8.230 nan 0.000 0.429 136 N N 2.431 121.323 118.700 0.320 0.000 2.362 136 N HA 0.321 5.237 4.740 0.294 0.000 0.298 136 N C -0.121 175.506 175.510 0.195 0.000 1.048 136 N CA -0.554 52.632 53.050 0.226 0.000 0.858 136 N CB 1.362 39.923 38.487 0.123 0.000 1.218 136 N HN 0.391 nan 8.380 nan 0.000 0.488 137 N N 0.017 118.746 118.700 0.049 0.000 2.708 137 N HA -0.208 4.708 4.740 0.294 0.000 0.255 137 N C -1.311 174.235 175.510 0.060 0.000 1.046 137 N CA 0.624 53.665 53.050 -0.015 0.000 0.715 137 N CB -1.617 36.877 38.487 0.011 0.000 0.895 137 N HN 0.470 nan 8.380 nan 0.000 0.545 138 F N -2.022 117.967 119.950 0.066 0.000 2.523 138 F HA 0.837 5.558 4.527 0.323 0.000 0.329 138 F C -0.227 175.719 175.800 0.243 0.000 1.061 138 F CA -1.421 56.584 58.000 0.009 0.000 0.967 138 F CB 1.245 40.056 39.000 -0.314 0.000 1.218 138 F HN 0.018 nan 8.300 nan 0.000 0.480 139 Y N 2.378 122.890 120.300 0.354 0.000 2.479 139 Y HA 0.516 5.238 4.550 0.287 0.000 0.338 139 Y C -2.832 173.384 175.900 0.527 0.000 1.055 139 Y CA -2.299 56.051 58.100 0.417 0.000 1.023 139 Y CB 2.574 41.178 38.460 0.239 0.000 1.287 139 Y HN 0.502 nan 8.280 nan 0.000 0.447 140 P HA 0.140 nan 4.420 nan 0.000 0.289 140 P C -0.472 176.815 177.300 -0.022 0.000 1.299 140 P CA -0.138 62.605 63.100 -0.595 0.000 0.766 140 P CB 0.991 32.397 31.700 -0.490 0.000 1.226 141 K N -1.187 118.972 120.400 -0.402 0.000 2.365 141 K HA 0.031 4.527 4.320 0.294 0.000 0.199 141 K C 0.041 176.686 176.600 0.075 0.000 1.045 141 K CA 0.767 56.815 56.287 -0.399 0.000 0.962 141 K CB -0.366 31.366 32.500 -1.279 0.000 0.759 141 K HN 0.201 nan 8.250 nan 0.000 0.469 142 D N 1.503 121.902 120.400 -0.003 0.000 2.348 142 D HA 0.252 5.069 4.640 0.294 0.000 0.253 142 D C -0.564 175.778 176.300 0.070 0.000 1.161 142 D CA 0.208 54.202 54.000 -0.010 0.000 0.876 142 D CB 1.331 42.077 40.800 -0.091 0.000 1.160 142 D HN 0.227 nan 8.370 nan 0.000 0.459 143 I N 1.680 122.277 120.570 0.046 0.000 2.918 143 I HA 0.212 4.559 4.170 0.294 0.000 0.301 143 I C -1.478 174.655 176.117 0.027 0.000 1.312 143 I CA -0.662 60.626 61.300 -0.019 0.000 1.007 143 I CB 2.190 39.990 38.000 -0.333 0.000 1.281 143 I HN 0.156 nan 8.210 nan 0.000 0.440 144 N N 4.150 122.846 118.700 -0.006 0.000 2.284 144 N HA 0.634 5.550 4.740 0.294 0.000 0.300 144 N C -1.678 173.822 175.510 -0.017 0.000 1.047 144 N CA -0.542 52.522 53.050 0.023 0.000 0.821 144 N CB 2.845 41.338 38.487 0.011 0.000 1.337 144 N HN 0.244 nan 8.380 nan 0.000 0.482 145 V N 2.026 121.942 119.914 0.003 0.000 2.513 145 V HA 0.474 4.770 4.120 0.294 0.000 0.299 145 V C -0.901 175.154 176.094 -0.065 0.000 1.035 145 V CA -0.411 61.841 62.300 -0.081 0.000 0.889 145 V CB 1.398 33.154 31.823 -0.111 0.000 0.988 145 V HN 0.581 nan 8.190 nan 0.000 0.440 146 K N 5.281 125.593 120.400 -0.146 0.000 2.324 146 K HA 0.456 4.952 4.320 0.294 0.000 0.253 146 K C -1.828 174.664 176.600 -0.181 0.000 0.932 146 K CA -0.650 55.592 56.287 -0.075 0.000 0.799 146 K CB 1.547 34.018 32.500 -0.048 0.000 1.154 146 K HN 0.718 nan 8.250 nan 0.000 0.425 147 W N 2.981 124.279 121.300 -0.002 0.000 2.520 147 W HA 0.416 5.249 4.660 0.288 0.000 0.323 147 W C -0.303 176.196 176.519 -0.034 0.000 1.062 147 W CA -0.513 56.830 57.345 -0.003 0.000 1.215 147 W CB 1.577 31.047 29.460 0.016 0.000 1.340 147 W HN 0.274 nan 8.180 nan 0.000 0.516 148 K N 3.702 124.229 120.400 0.211 0.000 2.443 148 K HA 0.575 5.071 4.320 0.294 0.000 0.252 148 K C -1.125 175.452 176.600 -0.039 0.000 0.933 148 K CA -0.786 55.530 56.287 0.048 0.000 0.792 148 K CB 2.176 34.662 32.500 -0.024 0.000 1.185 148 K HN 0.338 nan 8.250 nan 0.000 0.425 149 I N 2.728 123.188 120.570 -0.183 0.000 2.389 149 I HA 0.117 4.464 4.170 0.294 0.000 0.288 149 I C -0.470 175.398 176.117 -0.415 0.000 0.999 149 I CA -0.451 60.569 61.300 -0.466 0.000 1.129 149 I CB 1.591 39.239 38.000 -0.588 0.000 1.288 149 I HN 0.670 nan 8.210 nan 0.000 0.444 150 D N 5.628 125.781 120.400 -0.412 0.000 2.701 150 D HA -0.211 4.605 4.640 0.294 0.000 0.235 150 D C 1.195 177.400 176.300 -0.158 0.000 1.155 150 D CA 1.630 55.488 54.000 -0.236 0.000 0.649 150 D CB -0.813 39.892 40.800 -0.159 0.000 1.050 150 D HN 1.140 nan 8.370 nan 0.000 0.425 151 G N -1.464 107.248 108.800 -0.147 0.000 2.234 151 G HA2 -0.337 3.800 3.960 0.294 0.000 0.260 151 G HA3 -0.337 3.800 3.960 0.294 0.000 0.260 151 G C 0.468 175.319 174.900 -0.081 0.000 0.987 151 G CA 0.560 45.602 45.100 -0.096 0.000 0.625 151 G HN 0.575 nan 8.290 nan 0.000 0.532 152 S N 0.678 116.318 115.700 -0.099 0.000 2.480 152 S HA 0.477 5.124 4.470 0.294 0.000 0.286 152 S C 0.164 174.730 174.600 -0.058 0.000 1.180 152 S CA -0.430 57.726 58.200 -0.074 0.000 1.075 152 S CB 1.807 64.959 63.200 -0.080 0.000 0.996 152 S HN 0.497 nan 8.310 nan 0.000 0.487 153 E N 1.735 121.920 120.200 -0.025 0.000 2.529 153 E HA -0.032 4.494 4.350 0.294 0.000 0.259 153 E C -0.008 176.601 176.600 0.015 0.000 0.966 153 E CA 0.012 56.418 56.400 0.009 0.000 0.937 153 E CB 0.418 30.126 29.700 0.014 0.000 0.923 153 E HN 0.280 nan 8.360 nan 0.000 0.468 154 R N 3.656 124.191 120.500 0.059 0.000 2.310 154 R HA 0.194 4.710 4.340 0.294 0.000 0.324 154 R C -1.265 175.082 176.300 0.077 0.000 0.955 154 R CA -0.273 55.854 56.100 0.046 0.000 0.830 154 R CB 0.918 31.232 30.300 0.024 0.000 1.154 154 R HN 0.494 nan 8.270 nan 0.000 0.458 155 Q N 3.241 123.068 119.800 0.045 0.000 2.312 155 Q HA 0.540 5.057 4.340 0.294 0.000 0.263 155 Q C -0.946 175.067 176.000 0.023 0.000 0.995 155 Q CA -1.087 54.746 55.803 0.049 0.000 0.853 155 Q CB 1.801 30.567 28.738 0.047 0.000 1.300 155 Q HN 0.692 nan 8.270 nan 0.000 0.448 156 N N 0.230 118.941 118.700 0.018 0.000 4.276 156 N HA -0.065 4.851 4.740 0.294 0.000 0.336 156 N C -0.093 175.400 175.510 -0.028 0.000 2.203 156 N CA 0.853 53.904 53.050 0.002 0.000 2.781 156 N CB -0.594 37.895 38.487 0.004 0.000 0.353 156 N HN 0.919 nan 8.380 nan 0.000 0.582 157 G N -1.209 107.571 108.800 -0.032 0.000 2.136 157 G HA2 -0.200 3.936 3.960 0.294 0.000 0.242 157 G HA3 -0.200 3.936 3.960 0.294 0.000 0.242 157 G C -0.274 174.564 174.900 -0.103 0.000 0.989 157 G CA 0.359 45.420 45.100 -0.064 0.000 0.682 157 G HN 0.897 nan 8.290 nan 0.000 0.522 158 V N 1.785 121.660 119.914 -0.066 0.000 2.398 158 V HA 0.636 4.933 4.120 0.294 0.000 0.286 158 V C 0.249 176.331 176.094 -0.020 0.000 1.026 158 V CA -1.043 61.220 62.300 -0.063 0.000 0.868 158 V CB 1.784 33.621 31.823 0.023 0.000 0.982 158 V HN 0.325 nan 8.190 nan 0.000 0.443 159 L N 6.072 127.272 121.223 -0.040 0.000 2.276 159 L HA 0.625 5.142 4.340 0.294 0.000 0.286 159 L C -0.631 176.193 176.870 -0.076 0.000 1.024 159 L CA 0.137 54.951 54.840 -0.043 0.000 0.826 159 L CB 1.075 43.103 42.059 -0.052 0.000 1.211 159 L HN 0.597 nan 8.230 nan 0.000 0.422 160 N N 2.782 121.389 118.700 -0.155 0.000 2.361 160 N HA 0.488 5.404 4.740 0.294 0.000 0.302 160 N C -1.091 173.981 175.510 -0.730 0.000 1.074 160 N CA -0.236 52.557 53.050 -0.429 0.000 0.850 160 N CB 2.147 40.354 38.487 -0.467 0.000 1.228 160 N HN 0.552 nan 8.380 nan 0.000 0.491 161 S N 1.187 116.388 115.700 -0.832 0.000 2.540 161 S HA 0.657 5.304 4.470 0.294 0.000 0.275 161 S C -1.824 172.454 174.600 -0.537 0.000 1.123 161 S CA -0.710 57.159 58.200 -0.551 0.000 0.907 161 S CB 0.745 63.852 63.200 -0.156 0.000 1.081 161 S HN 0.395 nan 8.310 nan 0.000 0.476 162 W N 3.203 124.584 121.300 0.134 0.000 2.739 162 W HA 0.332 5.098 4.660 0.178 0.000 0.331 162 W C 0.320 176.916 176.519 0.129 0.000 1.049 162 W CA -0.801 56.637 57.345 0.156 0.000 1.234 162 W CB 1.431 30.979 29.460 0.146 0.000 1.404 162 W HN 0.764 nan 8.180 nan 0.000 0.477 163 T N -1.075 113.667 114.554 0.313 0.000 2.868 163 T HA 0.168 4.695 4.350 0.294 0.000 0.292 163 T C 0.155 175.002 174.700 0.245 0.000 1.028 163 T CA -0.542 61.680 62.100 0.203 0.000 1.059 163 T CB 1.448 70.373 68.868 0.096 0.000 0.991 163 T HN 0.174 nan 8.240 nan 0.000 0.531 164 D N 0.757 121.252 120.400 0.158 0.000 2.360 164 D HA 0.094 4.910 4.640 0.294 0.000 0.242 164 D C 0.479 176.783 176.300 0.008 0.000 1.184 164 D CA -0.205 53.880 54.000 0.142 0.000 0.930 164 D CB 0.406 41.252 40.800 0.077 0.000 1.161 164 D HN 0.686 nan 8.370 nan 0.000 0.447 165 Q N 0.633 120.372 119.800 -0.103 0.000 2.283 165 Q HA -0.089 4.428 4.340 0.294 0.000 0.301 165 Q C -0.624 175.216 176.000 -0.266 0.000 1.063 165 Q CA 0.224 55.736 55.803 -0.484 0.000 0.952 165 Q CB 0.416 28.936 28.738 -0.363 0.000 1.166 165 Q HN 0.254 nan 8.270 nan 0.000 0.381 166 D N 0.938 121.159 120.400 -0.299 0.000 2.425 166 D HA -0.020 4.797 4.640 0.294 0.000 0.247 166 D C 0.757 176.977 176.300 -0.133 0.000 1.147 166 D CA 0.493 54.389 54.000 -0.174 0.000 0.879 166 D CB 0.907 41.608 40.800 -0.166 0.000 1.179 166 D HN 0.563 nan 8.370 nan 0.000 0.456 167 S N 3.438 119.085 115.700 -0.089 0.000 2.428 167 S HA -0.097 4.550 4.470 0.294 0.000 0.230 167 S C 1.535 176.100 174.600 -0.059 0.000 1.014 167 S CA 0.465 58.626 58.200 -0.064 0.000 0.957 167 S CB 0.025 63.199 63.200 -0.043 0.000 0.784 167 S HN 0.408 nan 8.310 nan 0.000 0.499 168 K N 1.637 121.999 120.400 -0.063 0.000 1.992 168 K HA -0.056 4.441 4.320 0.294 0.000 0.210 168 K C 1.534 178.094 176.600 -0.066 0.000 1.036 168 K CA 1.647 57.901 56.287 -0.055 0.000 0.946 168 K CB -0.384 32.086 32.500 -0.050 0.000 0.742 168 K HN 0.562 nan 8.250 nan 0.000 0.442 169 D N -0.659 119.693 120.400 -0.080 0.000 2.340 169 D HA 0.032 4.849 4.640 0.294 0.000 0.217 169 D C -0.082 176.145 176.300 -0.121 0.000 1.081 169 D CA 0.133 54.081 54.000 -0.086 0.000 0.842 169 D CB 0.420 41.178 40.800 -0.069 0.000 0.934 169 D HN 0.018 nan 8.370 nan 0.000 0.511 170 S N -1.094 114.518 115.700 -0.147 0.000 3.380 170 S HA -0.185 4.461 4.470 0.294 0.000 0.300 170 S C 0.621 175.081 174.600 -0.233 0.000 1.255 170 S CA 1.122 59.209 58.200 -0.189 0.000 0.963 170 S CB -2.479 60.617 63.200 -0.172 0.000 1.106 170 S HN 0.856 nan 8.310 nan 0.000 0.629 171 T N -1.388 113.022 114.554 -0.239 0.000 2.884 171 T HA 0.751 5.277 4.350 0.294 0.000 0.277 171 T C -0.311 174.058 174.700 -0.552 0.000 0.976 171 T CA -0.614 61.357 62.100 -0.215 0.000 0.956 171 T CB 0.957 69.758 68.868 -0.111 0.000 1.113 171 T HN 0.162 nan 8.240 nan 0.000 0.554 172 Y N -0.734 119.330 120.300 -0.395 0.000 2.509 172 Y HA 0.661 5.280 4.550 0.116 0.000 0.341 172 Y C 0.484 175.849 175.900 -0.891 0.000 1.038 172 Y CA -0.808 56.942 58.100 -0.584 0.000 1.089 172 Y CB 2.594 40.678 38.460 -0.627 0.000 1.241 172 Y HN 0.767 nan 8.280 nan 0.000 0.468 173 S N 2.563 118.133 115.700 -0.218 0.000 2.632 173 S HA 0.721 5.367 4.470 0.294 0.000 0.289 173 S C -1.324 173.477 174.600 0.335 0.000 1.115 173 S CA -0.927 57.304 58.200 0.052 0.000 0.889 173 S CB 2.036 65.262 63.200 0.044 0.000 1.116 173 S HN 0.659 nan 8.310 nan 0.000 0.486 174 M N 1.924 121.786 119.600 0.436 0.000 2.433 174 M HA 0.567 5.223 4.480 0.294 0.000 0.290 174 M C -1.547 174.881 176.300 0.213 0.000 1.173 174 M CA -0.292 55.168 55.300 0.266 0.000 0.905 174 M CB 2.072 34.862 32.600 0.317 0.000 1.692 174 M HN 0.643 nan 8.290 nan 0.000 0.462 175 S N 2.014 117.762 115.700 0.081 0.000 2.500 175 S HA 0.734 5.381 4.470 0.294 0.000 0.301 175 S C -1.442 173.148 174.600 -0.017 0.000 1.092 175 S CA -0.424 57.870 58.200 0.156 0.000 1.030 175 S CB 1.813 65.179 63.200 0.276 0.000 1.031 175 S HN 0.718 nan 8.310 nan 0.000 0.483 176 S N 2.811 118.539 115.700 0.047 0.000 2.594 176 S HA 0.674 5.320 4.470 0.294 0.000 0.296 176 S C -1.208 173.549 174.600 0.262 0.000 1.124 176 S CA -0.403 57.890 58.200 0.156 0.000 1.011 176 S CB 1.277 64.642 63.200 0.275 0.000 1.016 176 S HN 0.741 nan 8.310 nan 0.000 0.485 177 T N 5.269 119.886 114.554 0.105 0.000 2.809 177 T HA 0.415 4.942 4.350 0.294 0.000 0.284 177 T C -0.858 173.693 174.700 -0.248 0.000 0.992 177 T CA -0.461 61.614 62.100 -0.042 0.000 0.957 177 T CB 0.993 69.813 68.868 -0.079 0.000 0.942 177 T HN 0.603 nan 8.240 nan 0.000 0.439 178 L N 3.954 124.822 121.223 -0.592 0.000 2.265 178 L HA 0.461 4.977 4.340 0.294 0.000 0.289 178 L C -0.425 176.202 176.870 -0.405 0.000 1.033 178 L CA -0.313 54.089 54.840 -0.729 0.000 0.814 178 L CB 0.843 42.062 42.059 -1.400 0.000 1.203 178 L HN 0.634 nan 8.230 nan 0.000 0.423 179 T N 6.191 120.594 114.554 -0.253 0.000 2.771 179 T HA 0.567 5.094 4.350 0.294 0.000 0.281 179 T C -0.016 174.616 174.700 -0.113 0.000 0.982 179 T CA -0.282 61.716 62.100 -0.170 0.000 0.978 179 T CB 1.266 70.059 68.868 -0.124 0.000 0.930 179 T HN 0.405 nan 8.240 nan 0.000 0.447 180 L N 1.958 123.132 121.223 -0.082 0.000 2.279 180 L HA 0.644 5.161 4.340 0.294 0.000 0.262 180 L C 1.027 177.896 176.870 -0.002 0.000 1.019 180 L CA -1.363 53.476 54.840 -0.003 0.000 0.823 180 L CB 1.711 43.827 42.059 0.095 0.000 1.358 180 L HN 0.628 nan 8.230 nan 0.000 0.432 181 T N -3.136 111.438 114.554 0.033 0.000 2.813 181 T HA 0.100 4.626 4.350 0.294 0.000 0.297 181 T C 0.863 175.606 174.700 0.071 0.000 1.036 181 T CA -0.457 61.662 62.100 0.032 0.000 1.044 181 T CB 1.199 70.087 68.868 0.034 0.000 0.993 181 T HN 0.735 nan 8.240 nan 0.000 0.535 182 K N 0.552 120.985 120.400 0.055 0.000 2.063 182 K HA -0.204 4.293 4.320 0.294 0.000 0.208 182 K C 1.460 178.145 176.600 0.141 0.000 1.048 182 K CA 1.926 58.276 56.287 0.105 0.000 0.928 182 K CB -0.329 32.208 32.500 0.062 0.000 0.713 182 K HN 0.642 nan 8.250 nan 0.000 0.442 183 D N 0.638 121.087 120.400 0.083 0.000 2.097 183 D HA -0.203 4.614 4.640 0.294 0.000 0.195 183 D C 1.851 178.186 176.300 0.059 0.000 0.989 183 D CA 1.350 55.383 54.000 0.057 0.000 0.827 183 D CB -0.130 40.688 40.800 0.030 0.000 0.966 183 D HN 0.485 nan 8.370 nan 0.000 0.456 184 E N -0.412 119.842 120.200 0.090 0.000 2.077 184 E HA -0.235 4.291 4.350 0.294 0.000 0.193 184 E C 2.197 178.921 176.600 0.206 0.000 0.989 184 E CA 0.693 57.162 56.400 0.115 0.000 0.800 184 E CB -0.275 29.519 29.700 0.157 0.000 0.746 184 E HN 0.293 nan 8.360 nan 0.000 0.452 185 Y N 1.569 121.955 120.300 0.143 0.000 2.207 185 Y HA -0.184 4.542 4.550 0.295 0.000 0.287 185 Y C 1.611 177.637 175.900 0.210 0.000 1.156 185 Y CA 2.156 60.385 58.100 0.215 0.000 1.182 185 Y CB 0.006 38.501 38.460 0.058 0.000 0.979 185 Y HN 0.105 nan 8.280 nan 0.000 0.521 186 E N -0.622 119.583 120.200 0.008 0.000 2.435 186 E HA -0.091 4.436 4.350 0.294 0.000 0.195 186 E C 1.950 178.473 176.600 -0.129 0.000 1.029 186 E CA 0.109 56.449 56.400 -0.100 0.000 0.865 186 E CB 0.016 29.721 29.700 0.009 0.000 0.833 186 E HN 0.313 nan 8.360 nan 0.000 0.510 187 R N -0.159 120.233 120.500 -0.179 0.000 2.276 187 R HA 0.038 4.554 4.340 0.294 0.000 0.203 187 R C -0.021 175.970 176.300 -0.516 0.000 1.017 187 R CA 0.752 56.639 56.100 -0.356 0.000 1.010 187 R CB 0.160 30.174 30.300 -0.478 0.000 0.900 187 R HN 0.186 nan 8.270 nan 0.000 0.469 188 H N -2.118 116.905 119.070 -0.078 0.000 2.834 188 H HA 0.368 5.101 4.556 0.295 0.000 0.369 188 H C 0.183 175.421 175.328 -0.150 0.000 1.174 188 H CA -0.974 54.987 56.048 -0.145 0.000 1.165 188 H CB 1.696 31.310 29.762 -0.246 0.000 1.820 188 H HN -0.109 nan 8.280 nan 0.000 0.558 189 N N 0.014 118.683 118.700 -0.052 0.000 2.571 189 N HA -0.003 4.914 4.740 0.294 0.000 0.195 189 N C -0.114 175.340 175.510 -0.093 0.000 1.040 189 N CA 0.465 53.482 53.050 -0.054 0.000 0.890 189 N CB 0.438 38.896 38.487 -0.049 0.000 1.233 189 N HN 0.504 nan 8.380 nan 0.000 0.435 190 S N -0.107 115.430 115.700 -0.272 0.000 2.503 190 S HA 0.641 5.288 4.470 0.294 0.000 0.301 190 S C -1.291 172.945 174.600 -0.608 0.000 1.087 190 S CA -0.657 57.360 58.200 -0.305 0.000 1.042 190 S CB 1.478 64.561 63.200 -0.196 0.000 1.043 190 S HN 0.128 nan 8.310 nan 0.000 0.489 191 Y N 0.297 120.319 120.300 -0.464 0.000 2.406 191 Y HA 0.591 5.317 4.550 0.293 0.000 0.340 191 Y C 0.060 175.846 175.900 -0.191 0.000 0.975 191 Y CA -0.553 57.348 58.100 -0.332 0.000 1.056 191 Y CB 2.782 40.922 38.460 -0.535 0.000 1.210 191 Y HN 0.771 nan 8.280 nan 0.000 0.448 192 T N 2.647 117.265 114.554 0.107 0.000 2.921 192 T HA 0.476 5.003 4.350 0.294 0.000 0.297 192 T C -0.966 173.642 174.700 -0.154 0.000 1.013 192 T CA -0.724 61.370 62.100 -0.011 0.000 0.990 192 T CB 0.461 69.292 68.868 -0.061 0.000 1.023 192 T HN 0.754 nan 8.240 nan 0.000 0.447 193 c N 2.126 120.498 118.600 -0.380 0.000 2.382 193 c HA 0.831 5.577 4.570 0.294 0.000 0.327 193 c C -0.312 173.560 174.090 -0.362 0.000 1.250 193 c CA -0.914 55.009 56.329 -0.677 0.000 1.707 193 c CB 0.238 42.052 42.510 -1.161 0.000 2.272 193 c HN 0.904 nan 8.230 nan 0.000 0.506 194 E N 1.707 121.716 120.200 -0.318 0.000 2.191 194 E HA 0.582 5.108 4.350 0.294 0.000 0.263 194 E C -0.632 175.864 176.600 -0.173 0.000 0.881 194 E CA -0.330 55.957 56.400 -0.188 0.000 0.757 194 E CB 2.087 31.710 29.700 -0.129 0.000 1.147 194 E HN 0.954 nan 8.360 nan 0.000 0.414 195 A N 2.836 125.572 122.820 -0.140 0.000 2.274 195 A HA 0.468 4.965 4.320 0.294 0.000 0.309 195 A C -0.179 177.358 177.584 -0.078 0.000 1.226 195 A CA -0.471 51.492 52.037 -0.124 0.000 0.853 195 A CB 0.702 19.617 19.000 -0.141 0.000 1.146 195 A HN 0.480 nan 8.150 nan 0.000 0.518 196 T N 3.479 117.997 114.554 -0.061 0.000 2.758 196 T HA 0.511 5.037 4.350 0.294 0.000 0.285 196 T C -0.525 174.179 174.700 0.007 0.000 0.981 196 T CA -0.020 62.064 62.100 -0.027 0.000 0.965 196 T CB 0.221 69.071 68.868 -0.030 0.000 0.927 196 T HN 0.720 nan 8.240 nan 0.000 0.448 197 H N 2.032 121.044 119.070 -0.097 0.000 2.996 197 H HA 0.234 4.964 4.556 0.291 0.000 0.368 197 H C 0.680 175.983 175.328 -0.042 0.000 1.185 197 H CA -0.760 55.229 56.048 -0.098 0.000 1.160 197 H CB 1.848 31.529 29.762 -0.136 0.000 1.820 197 H HN 0.638 nan 8.280 nan 0.000 0.547 198 K N 0.555 120.621 120.400 -0.558 0.000 2.360 198 K HA -0.104 4.392 4.320 0.294 0.000 0.201 198 K C 1.180 177.711 176.600 -0.115 0.000 1.046 198 K CA 1.979 58.093 56.287 -0.288 0.000 0.945 198 K CB -0.152 32.171 32.500 -0.296 0.000 0.750 198 K HN 0.491 nan 8.250 nan 0.000 0.464 199 T N -2.227 112.330 114.554 0.004 0.000 2.977 199 T HA -0.068 4.458 4.350 0.294 0.000 0.271 199 T C 0.886 175.638 174.700 0.087 0.000 1.105 199 T CA 0.621 62.804 62.100 0.139 0.000 1.116 199 T CB -0.034 69.016 68.868 0.303 0.000 0.878 199 T HN 0.210 nan 8.240 nan 0.000 0.509 200 S N 0.082 115.819 115.700 0.061 0.000 2.546 200 S HA 0.465 5.112 4.470 0.294 0.000 0.274 200 S C 1.054 175.660 174.600 0.010 0.000 1.121 200 S CA -0.140 58.080 58.200 0.034 0.000 0.887 200 S CB 1.785 65.008 63.200 0.038 0.000 1.094 200 S HN 0.365 nan 8.310 nan 0.000 0.474 201 T N 0.615 115.171 114.554 0.004 0.000 2.951 201 T HA 0.105 4.631 4.350 0.294 0.000 0.268 201 T C 0.857 175.553 174.700 -0.007 0.000 1.073 201 T CA 0.863 62.960 62.100 -0.005 0.000 1.134 201 T CB -0.512 68.354 68.868 -0.004 0.000 0.884 201 T HN 0.748 nan 8.240 nan 0.000 0.479 202 S N 2.374 118.072 115.700 -0.003 0.000 2.509 202 S HA 0.623 5.270 4.470 0.294 0.000 0.297 202 S C -2.938 171.656 174.600 -0.010 0.000 1.118 202 S CA -1.824 56.371 58.200 -0.008 0.000 1.074 202 S CB 1.392 64.588 63.200 -0.007 0.000 1.038 202 S HN 0.139 nan 8.310 nan 0.000 0.498 203 P HA 0.230 nan 4.420 nan 0.000 0.269 203 P C -0.603 176.678 177.300 -0.031 0.000 1.209 203 P CA -0.317 62.765 63.100 -0.030 0.000 0.776 203 P CB 0.337 32.011 31.700 -0.043 0.000 0.876 204 I N 1.941 122.488 120.570 -0.038 0.000 2.396 204 I HA 0.139 4.485 4.170 0.294 0.000 0.289 204 I C 0.094 176.172 176.117 -0.064 0.000 1.056 204 I CA -0.514 60.762 61.300 -0.040 0.000 1.365 204 I CB 0.831 38.810 38.000 -0.036 0.000 1.407 204 I HN -0.017 nan 8.210 nan 0.000 0.509 205 V N 7.349 127.229 119.914 -0.057 0.000 2.378 205 V HA 0.400 4.697 4.120 0.294 0.000 0.288 205 V C -0.069 175.988 176.094 -0.061 0.000 1.016 205 V CA -0.797 61.461 62.300 -0.071 0.000 0.840 205 V CB 1.465 33.253 31.823 -0.057 0.000 0.994 205 V HN 0.551 nan 8.190 nan 0.000 0.431 206 K N 3.222 123.573 120.400 -0.080 0.000 2.270 206 K HA 0.796 5.292 4.320 0.294 0.000 0.255 206 K C -0.309 176.274 176.600 -0.030 0.000 0.936 206 K CA -0.300 55.955 56.287 -0.053 0.000 0.809 206 K CB 2.299 34.759 32.500 -0.067 0.000 1.131 206 K HN 0.856 nan 8.250 nan 0.000 0.427 207 S N 1.205 116.919 115.700 0.022 0.000 2.618 207 S HA 0.825 5.471 4.470 0.294 0.000 0.277 207 S C -0.868 173.835 174.600 0.172 0.000 1.138 207 S CA -0.925 57.308 58.200 0.054 0.000 0.844 207 S CB 1.207 64.397 63.200 -0.017 0.000 1.127 207 S HN 0.470 nan 8.310 nan 0.000 0.474 208 F N -0.320 119.692 119.950 0.102 0.000 2.599 208 F HA 0.842 5.544 4.527 0.292 0.000 0.311 208 F C -1.206 174.690 175.800 0.159 0.000 1.076 208 F CA -1.002 57.061 58.000 0.106 0.000 0.937 208 F CB 1.006 40.064 39.000 0.097 0.000 1.282 208 F HN 0.515 nan 8.300 nan 0.000 0.460 209 N N 2.087 120.917 118.700 0.218 0.000 2.405 209 N HA 0.456 5.373 4.740 0.294 0.000 0.299 209 N C -0.421 175.285 175.510 0.328 0.000 1.075 209 N CA -0.800 52.337 53.050 0.144 0.000 0.884 209 N CB 1.495 40.032 38.487 0.083 0.000 1.194 209 N HN 0.582 nan 8.380 nan 0.000 0.491 210 R N 0.000 120.658 120.500 0.263 0.000 2.786 210 R HA 0.000 4.516 4.340 0.294 0.000 0.208 210 R CA 0.000 56.257 56.100 0.262 0.000 0.921 210 R CB 0.000 30.357 30.300 0.094 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535