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 1zq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTETEGRAAV KLARKTIEIF LSKGKSPRXX XSGVELSPVF EEYRGVFVTL DATA SEQUENCE TEGGLLRGCI GHPYPDSTLK EAILDSAISA ATRDPRFPTV EQDEXKNILV DATA SEQUENCE EVTILTQPEK INASPKELPD KVEIGKHGLI VKQGYCQGLL LPQVAPENDX DATA SEQUENCE DSIDFLSHTC XKAGLSPDAW VKGAEVYCFE GQIFKEKEPD GEVIEEKFLE DATA SEQUENCE HHH 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.915 176.870 0.075 0.000 1.165 2 L CA 0.000 54.853 54.840 0.021 0.000 0.813 2 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 3 T N -2.853 111.705 114.554 0.007 0.000 2.766 3 T HA 0.311 4.661 4.350 0.000 0.000 0.295 3 T C 0.923 175.612 174.700 -0.018 0.000 1.024 3 T CA -0.207 61.909 62.100 0.027 0.000 1.018 3 T CB 0.794 69.666 68.868 0.006 0.000 1.002 3 T HN 0.664 nan 8.240 nan 0.000 0.532 4 E N 0.417 120.637 120.200 0.033 0.000 2.085 4 E HA -0.137 4.213 4.350 0.000 0.000 0.194 4 E C 2.312 178.828 176.600 -0.140 0.000 0.994 4 E CA 1.633 58.036 56.400 0.005 0.000 0.801 4 E CB -0.597 29.153 29.700 0.084 0.000 0.743 4 E HN 0.740 nan 8.360 nan 0.000 0.453 5 T N 1.438 115.950 114.554 -0.071 0.000 2.684 5 T HA -0.194 4.156 4.350 0.000 0.000 0.267 5 T C 1.717 176.364 174.700 -0.089 0.000 1.036 5 T CA 1.583 63.646 62.100 -0.062 0.000 1.148 5 T CB -0.250 68.606 68.868 -0.020 0.000 0.863 5 T HN 0.242 nan 8.240 nan 0.000 0.436 6 E N 0.317 120.465 120.200 -0.086 0.000 2.106 6 E HA -0.033 4.317 4.350 0.000 0.000 0.192 6 E C 2.548 179.029 176.600 -0.199 0.000 0.984 6 E CA 0.764 57.151 56.400 -0.022 0.000 0.806 6 E CB -0.352 29.317 29.700 -0.051 0.000 0.750 6 E HN 0.543 nan 8.360 nan 0.000 0.458 7 G N 1.241 109.650 108.800 -0.651 0.000 2.422 7 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 7 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 7 G C 1.558 176.024 174.900 -0.723 0.000 1.146 7 G CA 0.692 44.889 45.100 -1.505 0.000 0.769 7 G HN 0.111 nan 8.290 nan 0.000 0.547 8 R N 0.446 120.704 120.500 -0.404 0.000 2.092 8 R HA 0.108 4.448 4.340 0.000 0.000 0.231 8 R C 2.798 179.049 176.300 -0.081 0.000 1.119 8 R CA 1.307 57.314 56.100 -0.155 0.000 0.970 8 R CB -0.325 29.920 30.300 -0.091 0.000 0.864 8 R HN 0.268 nan 8.270 nan 0.000 0.440 9 A N 0.475 123.262 122.820 -0.055 0.000 2.015 9 A HA -0.038 4.282 4.320 0.000 0.000 0.219 9 A C 2.238 179.821 177.584 -0.001 0.000 1.163 9 A CA 1.449 53.460 52.037 -0.043 0.000 0.646 9 A CB -0.511 18.458 19.000 -0.051 0.000 0.806 9 A HN 0.523 nan 8.150 nan 0.000 0.448 10 A N -0.027 122.883 122.820 0.151 0.000 1.897 10 A HA 0.049 4.369 4.320 0.000 0.000 0.215 10 A C 2.300 179.939 177.584 0.092 0.000 1.181 10 A CA 1.888 54.063 52.037 0.229 0.000 0.620 10 A CB -1.078 18.043 19.000 0.201 0.000 0.821 10 A HN 1.094 nan 8.150 nan 0.000 0.443 11 V N -2.462 117.481 119.914 0.049 0.000 2.453 11 V HA -0.092 4.028 4.120 0.000 0.000 0.247 11 V C 2.095 178.199 176.094 0.018 0.000 1.048 11 V CA 2.345 64.675 62.300 0.049 0.000 1.049 11 V CB -0.778 31.082 31.823 0.062 0.000 0.672 11 V HN 0.255 nan 8.190 nan 0.000 0.457 12 K N 0.525 120.921 120.400 -0.007 0.000 2.097 12 K HA 0.053 4.373 4.320 0.000 0.000 0.205 12 K C 1.899 178.477 176.600 -0.037 0.000 1.050 12 K CA 1.626 57.898 56.287 -0.024 0.000 0.938 12 K CB -0.903 31.572 32.500 -0.042 0.000 0.718 12 K HN 0.518 nan 8.250 nan 0.000 0.442 13 L N 0.232 121.422 121.223 -0.055 0.000 2.083 13 L HA -0.061 4.279 4.340 0.000 0.000 0.209 13 L C 1.903 178.754 176.870 -0.032 0.000 1.083 13 L CA 1.956 56.752 54.840 -0.072 0.000 0.752 13 L CB -0.810 41.176 42.059 -0.120 0.000 0.899 13 L HN 0.156 nan 8.230 nan 0.000 0.433 14 A N -0.379 122.438 122.820 -0.006 0.000 1.873 14 A HA -0.223 4.097 4.320 0.000 0.000 0.215 14 A C 2.550 180.133 177.584 -0.001 0.000 1.186 14 A CA 1.698 53.735 52.037 -0.000 0.000 0.616 14 A CB -0.651 18.361 19.000 0.020 0.000 0.823 14 A HN 0.490 nan 8.150 nan 0.000 0.442 15 R N -0.664 119.838 120.500 0.003 0.000 2.073 15 R HA -0.173 4.167 4.340 0.000 0.000 0.234 15 R C 2.039 178.343 176.300 0.006 0.000 1.134 15 R CA 1.927 58.030 56.100 0.006 0.000 0.952 15 R CB -0.189 30.114 30.300 0.006 0.000 0.850 15 R HN 0.292 nan 8.270 nan 0.000 0.433 16 K N -0.376 120.023 120.400 -0.003 0.000 2.097 16 K HA -0.022 4.298 4.320 0.000 0.000 0.205 16 K C 1.922 178.531 176.600 0.014 0.000 1.050 16 K CA 1.873 58.160 56.287 -0.000 0.000 0.938 16 K CB -0.315 32.175 32.500 -0.017 0.000 0.718 16 K HN 0.185 nan 8.250 nan 0.000 0.442 17 T N 0.818 115.377 114.554 0.008 0.000 2.788 17 T HA -0.079 4.271 4.350 0.000 0.000 0.268 17 T C 1.770 176.507 174.700 0.063 0.000 1.044 17 T CA 1.323 63.437 62.100 0.024 0.000 1.139 17 T CB -0.179 68.684 68.868 -0.008 0.000 0.867 17 T HN 0.121 nan 8.240 nan 0.000 0.454 18 I N 0.718 121.314 120.570 0.042 0.000 2.286 18 I HA -0.090 4.080 4.170 0.000 0.000 0.245 18 I C 2.566 178.746 176.117 0.105 0.000 1.104 18 I CA 1.186 62.526 61.300 0.067 0.000 1.397 18 I CB -0.324 37.694 38.000 0.029 0.000 1.072 18 I HN 0.296 nan 8.210 nan 0.000 0.417 19 E N 0.983 121.223 120.200 0.066 0.000 2.106 19 E HA -0.176 4.174 4.350 0.000 0.000 0.192 19 E C 2.292 178.929 176.600 0.061 0.000 0.984 19 E CA 1.182 57.614 56.400 0.055 0.000 0.806 19 E CB -0.013 29.704 29.700 0.029 0.000 0.750 19 E HN 0.483 nan 8.360 nan 0.000 0.458 20 I N 0.416 121.027 120.570 0.069 0.000 2.163 20 I HA -0.241 3.929 4.170 0.000 0.000 0.240 20 I C 2.309 178.471 176.117 0.076 0.000 1.081 20 I CA 0.961 62.295 61.300 0.057 0.000 1.353 20 I CB -0.197 37.836 38.000 0.055 0.000 1.054 20 I HN 0.067 nan 8.210 nan 0.000 0.407 21 F N 1.078 121.024 119.950 -0.006 0.000 2.171 21 F HA -0.224 4.303 4.527 0.000 0.000 0.300 21 F C 2.094 177.895 175.800 0.001 0.000 1.090 21 F CA 1.405 59.404 58.000 -0.002 0.000 1.293 21 F CB -0.078 38.923 39.000 0.001 0.000 1.013 21 F HN -0.073 nan 8.300 nan 0.000 0.486 22 L N -0.740 120.598 121.223 0.191 0.000 2.376 22 L HA -0.090 4.250 4.340 0.000 0.000 0.219 22 L C 2.456 179.322 176.870 -0.005 0.000 1.133 22 L CA 1.401 56.304 54.840 0.105 0.000 0.816 22 L CB -0.915 41.214 42.059 0.117 0.000 0.933 22 L HN 0.256 nan 8.230 nan 0.000 0.449 23 S N 0.042 115.725 115.700 -0.028 0.000 2.324 23 S HA -0.050 4.420 4.470 0.000 0.000 0.210 23 S C 1.547 176.094 174.600 -0.088 0.000 1.027 23 S CA 0.687 58.861 58.200 -0.044 0.000 0.945 23 S CB 0.068 63.254 63.200 -0.023 0.000 0.908 23 S HN 0.540 nan 8.310 nan 0.000 0.496 24 K N 0.101 120.431 120.400 -0.117 0.000 2.437 24 K HA 0.437 4.757 4.320 0.000 0.000 0.205 24 K C 0.814 177.270 176.600 -0.240 0.000 1.026 24 K CA 0.436 56.640 56.287 -0.137 0.000 1.153 24 K CB -0.035 32.411 32.500 -0.091 0.000 0.863 24 K HN 0.435 nan 8.250 nan 0.000 0.502 25 G N 2.298 110.856 108.800 -0.403 0.000 2.341 25 G HA2 -0.333 3.627 3.960 0.000 0.000 0.292 25 G HA3 -0.333 3.627 3.960 0.000 0.000 0.292 25 G C -0.261 174.094 174.900 -0.909 0.000 1.021 25 G CA 1.219 45.867 45.100 -0.753 0.000 0.905 25 G HN 0.568 nan 8.290 nan 0.000 0.508 26 K N -1.604 118.369 120.400 -0.711 0.000 2.755 26 K HA 0.596 4.916 4.320 0.000 0.000 0.294 26 K C -1.122 175.546 176.600 0.114 0.000 1.060 26 K CA 0.021 56.178 56.287 -0.216 0.000 0.845 26 K CB 0.531 32.969 32.500 -0.103 0.000 1.539 26 K HN 0.570 nan 8.250 nan 0.000 0.379 27 S N 1.110 116.922 115.700 0.187 0.000 2.536 27 S HA 0.665 5.135 4.470 0.000 0.000 0.287 27 S C -2.221 172.426 174.600 0.079 0.000 1.101 27 S CA -0.895 57.403 58.200 0.164 0.000 0.950 27 S CB 1.719 65.052 63.200 0.222 0.000 1.056 27 S HN 0.641 nan 8.310 nan 0.000 0.481 28 P HA 0.624 nan 4.420 nan 0.000 0.304 28 P C -0.729 176.577 177.300 0.010 0.000 1.355 28 P CA -0.326 62.787 63.100 0.021 0.000 0.838 28 P CB 0.269 31.975 31.700 0.010 0.000 2.121 34 G N 1.197 109.963 108.800 -0.056 0.000 2.132 34 G HA2 -0.182 3.778 3.960 0.000 0.000 0.234 34 G HA3 -0.182 3.778 3.960 0.000 0.000 0.234 34 G C -0.271 174.588 174.900 -0.069 0.000 0.989 34 G CA 0.142 45.210 45.100 -0.054 0.000 0.676 34 G HN 1.021 nan 8.290 nan 0.000 0.522 35 V N 0.984 120.838 119.914 -0.099 0.000 2.448 35 V HA 0.445 4.565 4.120 0.000 0.000 0.295 35 V C 0.132 176.130 176.094 -0.160 0.000 1.025 35 V CA -1.351 60.872 62.300 -0.129 0.000 0.859 35 V CB 1.885 33.610 31.823 -0.164 0.000 0.988 35 V HN 0.270 nan 8.190 nan 0.000 0.431 36 E N 5.155 125.276 120.200 -0.131 0.000 2.292 36 E HA 0.203 4.553 4.350 0.000 0.000 0.265 36 E C -0.803 175.685 176.600 -0.185 0.000 1.093 36 E CA 0.214 56.542 56.400 -0.120 0.000 0.922 36 E CB 0.761 30.418 29.700 -0.071 0.000 1.001 36 E HN 0.461 nan 8.360 nan 0.000 0.444 37 L N 2.820 123.913 121.223 -0.217 0.000 2.298 37 L HA 0.198 4.538 4.340 0.000 0.000 0.284 37 L C 0.879 177.740 176.870 -0.016 0.000 1.013 37 L CA -0.711 53.938 54.840 -0.319 0.000 0.824 37 L CB 1.406 43.142 42.059 -0.538 0.000 1.221 37 L HN 0.405 nan 8.230 nan 0.000 0.418 38 S N 3.540 119.348 115.700 0.181 0.000 2.617 38 S HA 0.322 4.792 4.470 0.000 0.000 0.259 38 S C -1.411 173.318 174.600 0.216 0.000 1.301 38 S CA -0.958 57.346 58.200 0.174 0.000 0.984 38 S CB 0.585 63.878 63.200 0.155 0.000 0.954 38 S HN 0.560 nan 8.310 nan 0.000 0.572 39 P HA -0.047 nan 4.420 nan 0.000 0.228 39 P C 1.513 178.857 177.300 0.073 0.000 1.151 39 P CA 0.452 63.607 63.100 0.091 0.000 0.770 39 P CB -0.181 31.551 31.700 0.054 0.000 0.786 40 V N -0.887 119.051 119.914 0.040 0.000 2.594 40 V HA -0.188 3.932 4.120 0.000 0.000 0.253 40 V C 1.800 177.774 176.094 -0.200 0.000 1.069 40 V CA 1.501 63.737 62.300 -0.107 0.000 1.082 40 V CB -1.350 30.338 31.823 -0.225 0.000 0.680 40 V HN -0.102 nan 8.190 nan 0.000 0.469 41 F N -0.061 119.865 119.950 -0.040 0.000 2.802 41 F HA 0.113 4.640 4.527 0.000 0.000 0.300 41 F C 2.154 177.903 175.800 -0.085 0.000 1.168 41 F CA 0.629 58.592 58.000 -0.062 0.000 1.433 41 F CB 0.011 38.974 39.000 -0.062 0.000 1.115 41 F HN 0.234 nan 8.300 nan 0.000 0.582 42 E N 0.074 120.306 120.200 0.053 0.000 2.472 42 E HA 0.054 4.404 4.350 0.000 0.000 0.196 42 E C 0.302 176.867 176.600 -0.058 0.000 1.033 42 E CA 0.152 56.546 56.400 -0.009 0.000 0.886 42 E CB -0.003 29.717 29.700 0.033 0.000 0.944 42 E HN 0.481 nan 8.360 nan 0.000 0.492 43 E N 0.538 120.712 120.200 -0.042 0.000 2.366 43 E HA 0.107 4.457 4.350 0.000 0.000 0.266 43 E C -0.744 175.827 176.600 -0.049 0.000 1.051 43 E CA -0.228 56.181 56.400 0.015 0.000 0.884 43 E CB 0.562 30.265 29.700 0.004 0.000 1.006 43 E HN -0.000 nan 8.360 nan 0.000 0.417 44 Y N 2.633 122.923 120.300 -0.018 0.000 2.404 44 Y HA 0.178 4.728 4.550 0.000 0.000 0.344 44 Y C 0.462 176.340 175.900 -0.038 0.000 0.995 44 Y CA -0.049 58.038 58.100 -0.022 0.000 1.201 44 Y CB 0.400 38.850 38.460 -0.017 0.000 1.151 44 Y HN 0.336 nan 8.280 nan 0.000 0.517 45 R N 1.331 121.847 120.500 0.026 0.000 2.663 45 R HA 0.650 4.990 4.340 0.000 0.000 0.267 45 R C -0.479 175.785 176.300 -0.059 0.000 1.038 45 R CA -1.165 54.924 56.100 -0.019 0.000 0.886 45 R CB 0.743 31.023 30.300 -0.033 0.000 1.249 45 R HN 0.733 nan 8.270 nan 0.000 0.463 46 G N 0.648 109.389 108.800 -0.099 0.000 2.569 46 G HA2 0.486 4.446 3.960 0.000 0.000 0.249 46 G HA3 0.486 4.446 3.960 0.000 0.000 0.249 46 G C -0.448 174.390 174.900 -0.104 0.000 1.216 46 G CA -0.318 44.706 45.100 -0.126 0.000 0.845 46 G HN 0.453 nan 8.290 nan 0.000 0.568 47 V N -0.744 119.049 119.914 -0.203 0.000 3.225 47 V HA 0.649 4.769 4.120 0.000 0.000 0.293 47 V C -1.347 174.551 176.094 -0.327 0.000 1.405 47 V CA -1.009 61.219 62.300 -0.119 0.000 1.038 47 V CB 1.703 33.454 31.823 -0.120 0.000 1.123 47 V HN 0.661 nan 8.190 nan 0.000 0.447 48 F N 0.196 120.133 119.950 -0.021 0.000 2.588 48 F HA 0.823 5.350 4.527 0.000 0.000 0.310 48 F C -0.365 175.436 175.800 0.001 0.000 1.082 48 F CA -0.888 57.110 58.000 -0.004 0.000 0.929 48 F CB 2.389 41.404 39.000 0.025 0.000 1.254 48 F HN 0.265 nan 8.300 nan 0.000 0.455 49 V N 1.716 121.732 119.914 0.169 0.000 2.487 49 V HA 0.641 4.761 4.120 0.000 0.000 0.298 49 V C -0.561 175.601 176.094 0.114 0.000 1.028 49 V CA -0.536 61.827 62.300 0.105 0.000 0.860 49 V CB 2.011 33.855 31.823 0.035 0.000 0.991 49 V HN 0.823 nan 8.190 nan 0.000 0.427 50 T N 6.115 120.723 114.554 0.090 0.000 2.863 50 T HA 0.729 5.079 4.350 0.000 0.000 0.285 50 T C -0.672 174.044 174.700 0.026 0.000 1.009 50 T CA -0.437 61.703 62.100 0.066 0.000 0.989 50 T CB 1.402 70.309 68.868 0.066 0.000 1.004 50 T HN 0.370 nan 8.240 nan 0.000 0.455 51 L N 3.117 124.334 121.223 -0.010 0.000 2.362 51 L HA 0.725 5.066 4.340 0.000 0.000 0.275 51 L C 0.287 177.103 176.870 -0.089 0.000 0.998 51 L CA -0.915 53.897 54.840 -0.047 0.000 0.820 51 L CB 2.096 44.114 42.059 -0.068 0.000 1.270 51 L HN 0.771 nan 8.230 nan 0.000 0.415 52 T N -0.951 113.562 114.554 -0.070 0.000 2.907 52 T HA 0.653 5.003 4.350 0.000 0.000 0.292 52 T C -0.877 173.779 174.700 -0.073 0.000 1.043 52 T CA -0.791 61.261 62.100 -0.079 0.000 1.003 52 T CB 2.661 71.505 68.868 -0.041 0.000 1.084 52 T HN 0.666 nan 8.240 nan 0.000 0.483 53 E N 0.571 120.724 120.200 -0.079 0.000 2.287 53 E HA 0.488 4.838 4.350 0.000 0.000 0.274 53 E C 0.561 177.137 176.600 -0.040 0.000 0.896 53 E CA -0.401 55.965 56.400 -0.058 0.000 0.788 53 E CB 0.769 30.426 29.700 -0.072 0.000 1.244 53 E HN 1.360 nan 8.360 nan 0.000 0.408 54 G N 2.917 111.703 108.800 -0.025 0.000 2.221 54 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 54 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 54 G C 0.890 175.782 174.900 -0.014 0.000 1.041 54 G CA 0.548 45.639 45.100 -0.015 0.000 0.807 54 G HN 1.590 nan 8.290 nan 0.000 0.502 55 G N -2.147 106.643 108.800 -0.017 0.000 2.148 55 G HA2 -0.180 3.780 3.960 0.000 0.000 0.254 55 G HA3 -0.180 3.780 3.960 0.000 0.000 0.254 55 G C 0.266 175.157 174.900 -0.015 0.000 0.981 55 G CA 0.808 45.899 45.100 -0.015 0.000 0.670 55 G HN 1.454 nan 8.290 nan 0.000 0.528 56 L N -0.492 120.717 121.223 -0.023 0.000 2.341 56 L HA 0.702 5.042 4.340 0.000 0.000 0.267 56 L C 0.496 177.329 176.870 -0.061 0.000 1.009 56 L CA -1.503 53.327 54.840 -0.017 0.000 0.819 56 L CB 1.706 43.766 42.059 0.001 0.000 1.323 56 L HN 0.082 nan 8.230 nan 0.000 0.425 57 L N 1.846 123.050 121.223 -0.033 0.000 2.490 57 L HA 0.044 4.385 4.340 0.000 0.000 0.274 57 L C 0.843 177.414 176.870 -0.498 0.000 1.201 57 L CA 0.755 55.533 54.840 -0.105 0.000 0.869 57 L CB 0.268 42.396 42.059 0.115 0.000 1.123 57 L HN 0.654 nan 8.230 nan 0.000 0.484 58 R N 2.378 122.494 120.500 -0.641 0.000 2.469 58 R HA 0.508 4.848 4.340 0.000 0.000 0.250 58 R C -0.298 175.398 176.300 -1.006 0.000 0.909 58 R CA 0.414 55.954 56.100 -0.932 0.000 1.050 58 R CB 0.649 30.712 30.300 -0.393 0.000 1.256 58 R HN 0.855 nan 8.270 nan 0.000 0.550 59 G N -0.943 107.547 108.800 -0.516 0.000 2.378 59 G HA2 0.329 4.289 3.960 0.000 0.000 0.302 59 G HA3 0.329 4.289 3.960 0.000 0.000 0.302 59 G C -1.839 173.107 174.900 0.077 0.000 1.669 59 G CA -0.253 44.829 45.100 -0.031 0.000 0.920 59 G HN 0.180 nan 8.290 nan 0.000 0.697 60 C N 3.052 122.460 119.300 0.179 0.000 2.989 60 C HA 0.759 5.219 4.460 0.000 0.000 0.397 60 C C -1.358 173.751 174.990 0.198 0.000 1.022 60 C CA -0.571 58.549 59.018 0.170 0.000 1.232 60 C CB 0.147 27.991 27.740 0.174 0.000 1.638 60 C HN 0.816 nan 8.230 nan 0.000 0.534 61 I N 4.630 125.308 120.570 0.181 0.000 2.802 61 I HA 0.869 5.039 4.170 0.000 0.000 0.298 61 I C 0.404 176.588 176.117 0.112 0.000 1.176 61 I CA 0.082 61.480 61.300 0.163 0.000 1.025 61 I CB 1.788 39.845 38.000 0.096 0.000 1.243 61 I HN 1.047 nan 8.210 nan 0.000 0.424 62 G N 3.063 111.864 108.800 0.002 0.000 2.608 62 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 62 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 62 G C -1.863 172.806 174.900 -0.385 0.000 1.425 62 G CA -0.622 44.157 45.100 -0.535 0.000 0.787 62 G HN 0.648 nan 8.290 nan 0.000 0.484 63 H N 0.983 119.607 119.070 -0.744 0.000 2.762 63 H HA 0.271 4.827 4.556 0.000 0.000 0.310 63 H C -1.901 173.155 175.328 -0.455 0.000 1.004 63 H CA -1.959 53.844 56.048 -0.408 0.000 1.267 63 H CB 2.786 32.421 29.762 -0.213 0.000 1.437 63 H HN 0.201 nan 8.280 nan 0.000 0.498 64 P HA -0.163 nan 4.420 nan 0.000 0.216 64 P C -0.263 176.886 177.300 -0.252 0.000 1.153 64 P CA 1.177 64.202 63.100 -0.124 0.000 0.848 64 P CB 0.173 31.857 31.700 -0.026 0.000 0.787 65 Y N 0.069 120.299 120.300 -0.117 0.000 2.336 65 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 65 Y C -1.353 174.488 175.900 -0.099 0.000 1.211 65 Y CA -2.271 55.750 58.100 -0.133 0.000 1.346 65 Y CB -0.172 38.236 38.460 -0.087 0.000 1.271 65 Y HN -0.020 nan 8.280 nan 0.000 0.538 66 P HA 0.052 nan 4.420 nan 0.000 0.218 66 P C -0.547 176.860 177.300 0.177 0.000 1.793 66 P CA 0.134 63.285 63.100 0.085 0.000 0.941 66 P CB 0.197 31.927 31.700 0.050 0.000 1.919 67 D N -0.609 119.889 120.400 0.162 0.000 2.234 67 D HA -0.006 4.634 4.640 0.000 0.000 0.205 67 D C 0.589 177.060 176.300 0.286 0.000 0.962 67 D CA 0.981 55.077 54.000 0.160 0.000 0.855 67 D CB 0.393 41.232 40.800 0.065 0.000 0.951 67 D HN 0.273 nan 8.370 nan 0.000 0.500 68 S N -0.558 115.260 115.700 0.196 0.000 2.671 68 S HA 0.396 4.866 4.470 0.000 0.000 0.299 68 S C 0.034 174.407 174.600 -0.378 0.000 1.116 68 S CA -0.940 57.257 58.200 -0.005 0.000 0.912 68 S CB 2.065 65.272 63.200 0.012 0.000 1.130 68 S HN 0.174 nan 8.310 nan 0.000 0.501 69 T N -0.075 114.065 114.554 -0.690 0.000 2.900 69 T HA 0.190 4.540 4.350 0.000 0.000 0.307 69 T C 1.226 175.767 174.700 -0.265 0.000 1.065 69 T CA -0.533 61.183 62.100 -0.639 0.000 1.105 69 T CB 0.127 68.710 68.868 -0.474 0.000 0.979 69 T HN 0.389 nan 8.240 nan 0.000 0.544 70 L N 1.263 122.380 121.223 -0.178 0.000 2.043 70 L HA -0.060 4.280 4.340 0.000 0.000 0.212 70 L C 2.607 179.482 176.870 0.008 0.000 1.075 70 L CA 2.025 56.809 54.840 -0.095 0.000 0.752 70 L CB -1.016 40.951 42.059 -0.153 0.000 0.891 70 L HN 0.931 nan 8.230 nan 0.000 0.432 71 K N -0.697 119.753 120.400 0.083 0.000 2.001 71 K HA -0.233 4.087 4.320 0.000 0.000 0.214 71 K C 1.927 178.524 176.600 -0.006 0.000 1.050 71 K CA 1.928 58.276 56.287 0.101 0.000 0.934 71 K CB -0.187 32.349 32.500 0.059 0.000 0.718 71 K HN 0.372 nan 8.250 nan 0.000 0.443 72 E N 0.280 120.450 120.200 -0.051 0.000 2.077 72 E HA -0.165 4.185 4.350 0.000 0.000 0.193 72 E C 1.952 178.503 176.600 -0.082 0.000 0.989 72 E CA 1.243 57.608 56.400 -0.058 0.000 0.800 72 E CB -0.372 29.292 29.700 -0.060 0.000 0.746 72 E HN 0.475 nan 8.360 nan 0.000 0.452 73 A N 1.015 123.762 122.820 -0.121 0.000 1.933 73 A HA -0.121 4.199 4.320 0.000 0.000 0.218 73 A C 2.343 179.762 177.584 -0.275 0.000 1.175 73 A CA 0.975 52.858 52.037 -0.257 0.000 0.628 73 A CB -0.565 18.286 19.000 -0.247 0.000 0.814 73 A HN 0.169 nan 8.150 nan 0.000 0.444 74 I N -0.189 120.301 120.570 -0.133 0.000 2.202 74 I HA -0.246 3.924 4.170 0.000 0.000 0.242 74 I C 2.365 178.430 176.117 -0.088 0.000 1.091 74 I CA 1.088 62.338 61.300 -0.083 0.000 1.368 74 I CB -0.359 37.652 38.000 0.018 0.000 1.058 74 I HN 0.307 nan 8.210 nan 0.000 0.410 75 L N 0.229 121.408 121.223 -0.073 0.000 1.989 75 L HA -0.272 4.068 4.340 0.000 0.000 0.211 75 L C 2.283 179.093 176.870 -0.100 0.000 1.071 75 L CA 1.920 56.718 54.840 -0.070 0.000 0.749 75 L CB -0.917 41.112 42.059 -0.049 0.000 0.890 75 L HN 0.290 nan 8.230 nan 0.000 0.431 76 D N -0.115 120.223 120.400 -0.103 0.000 2.092 76 D HA -0.167 4.473 4.640 0.000 0.000 0.193 76 D C 2.236 178.469 176.300 -0.112 0.000 0.994 76 D CA 1.658 55.604 54.000 -0.089 0.000 0.828 76 D CB 0.140 40.937 40.800 -0.005 0.000 0.963 76 D HN 0.111 nan 8.370 nan 0.000 0.450 77 S N -0.267 115.315 115.700 -0.197 0.000 2.359 77 S HA -0.190 4.280 4.470 0.000 0.000 0.224 77 S C 2.104 176.651 174.600 -0.088 0.000 1.035 77 S CA 1.170 59.269 58.200 -0.170 0.000 1.018 77 S CB -0.613 62.426 63.200 -0.269 0.000 0.876 77 S HN 0.479 nan 8.310 nan 0.000 0.448 78 A N 2.201 124.967 122.820 -0.088 0.000 1.883 78 A HA -0.115 4.205 4.320 0.000 0.000 0.217 78 A C 2.195 179.726 177.584 -0.087 0.000 1.186 78 A CA 1.721 53.721 52.037 -0.060 0.000 0.624 78 A CB -0.957 18.014 19.000 -0.048 0.000 0.822 78 A HN 0.671 nan 8.150 nan 0.000 0.444 79 I N -2.831 117.644 120.570 -0.158 0.000 2.315 79 I HA -0.143 4.027 4.170 0.000 0.000 0.248 79 I C 2.153 178.143 176.117 -0.211 0.000 1.117 79 I CA 1.992 63.122 61.300 -0.283 0.000 1.404 79 I CB -0.608 37.050 38.000 -0.571 0.000 1.071 79 I HN 0.113 nan 8.210 nan 0.000 0.419 80 S N 1.600 117.221 115.700 -0.132 0.000 2.383 80 S HA 0.029 4.499 4.470 0.000 0.000 0.227 80 S C 2.312 176.911 174.600 -0.001 0.000 1.026 80 S CA 1.214 59.381 58.200 -0.056 0.000 0.981 80 S CB -0.397 62.798 63.200 -0.009 0.000 0.818 80 S HN 0.675 nan 8.310 nan 0.000 0.472 81 A N 1.106 123.929 122.820 0.006 0.000 2.019 81 A HA 0.161 4.481 4.320 0.000 0.000 0.219 81 A C 2.144 179.752 177.584 0.040 0.000 1.164 81 A CA 1.618 53.682 52.037 0.045 0.000 0.644 81 A CB -0.603 18.420 19.000 0.037 0.000 0.805 81 A HN 0.517 nan 8.150 nan 0.000 0.449 82 A N -1.430 121.396 122.820 0.009 0.000 2.115 82 A HA 0.227 4.547 4.320 0.000 0.000 0.211 82 A C 1.928 179.538 177.584 0.044 0.000 1.169 82 A CA 1.744 53.792 52.037 0.020 0.000 0.787 82 A CB -0.157 18.850 19.000 0.011 0.000 0.858 82 A HN 0.760 nan 8.150 nan 0.000 0.474 83 T N -5.157 109.414 114.554 0.028 0.000 3.041 83 T HA 0.293 4.643 4.350 0.000 0.000 0.276 83 T C 0.952 175.683 174.700 0.052 0.000 0.948 83 T CA -0.148 61.985 62.100 0.054 0.000 0.885 83 T CB 0.049 68.957 68.868 0.067 0.000 1.175 83 T HN 0.283 nan 8.240 nan 0.000 0.529 84 R N 0.935 121.460 120.500 0.042 0.000 2.629 84 R HA 0.291 4.631 4.340 0.000 0.000 0.386 84 R C -0.761 175.579 176.300 0.067 0.000 1.071 84 R CA -0.325 55.802 56.100 0.045 0.000 1.104 84 R CB 0.513 30.825 30.300 0.020 0.000 1.370 84 R HN 0.166 nan 8.270 nan 0.000 0.574 85 D N 2.020 122.482 120.400 0.105 0.000 2.428 85 D HA 0.109 4.749 4.640 0.000 0.000 0.221 85 D C -1.369 174.986 176.300 0.091 0.000 1.123 85 D CA -2.299 51.780 54.000 0.132 0.000 0.869 85 D CB 1.558 42.514 40.800 0.261 0.000 1.032 85 D HN -0.013 nan 8.370 nan 0.000 0.506 86 P HA -0.099 nan 4.420 nan 0.000 0.231 86 P C 0.857 178.103 177.300 -0.090 0.000 1.158 86 P CA 0.487 63.580 63.100 -0.010 0.000 0.763 86 P CB 0.418 32.112 31.700 -0.010 0.000 0.805 87 R N -1.649 118.726 120.500 -0.209 0.000 2.240 87 R HA 0.149 4.489 4.340 0.000 0.000 0.203 87 R C 0.362 176.224 176.300 -0.730 0.000 1.011 87 R CA 0.577 56.361 56.100 -0.527 0.000 1.007 87 R CB -0.105 29.715 30.300 -0.801 0.000 0.911 87 R HN 0.238 nan 8.270 nan 0.000 0.468 88 F N 0.195 120.162 119.950 0.027 0.000 2.620 88 F HA 0.427 4.954 4.527 0.000 0.000 0.320 88 F C -2.045 173.771 175.800 0.026 0.000 1.069 88 F CA -3.160 54.855 58.000 0.026 0.000 0.953 88 F CB 0.888 39.904 39.000 0.027 0.000 1.322 88 F HN -0.237 nan 8.300 nan 0.000 0.479 89 P HA 0.193 nan 4.420 nan 0.000 0.276 89 P C -0.582 176.797 177.300 0.132 0.000 1.252 89 P CA -0.308 62.873 63.100 0.136 0.000 0.802 89 P CB 0.675 32.437 31.700 0.105 0.000 1.035 90 T N 0.362 114.975 114.554 0.098 0.000 2.932 90 T HA 0.162 4.512 4.350 0.000 0.000 0.312 90 T C 0.497 175.239 174.700 0.072 0.000 1.071 90 T CA -0.286 61.867 62.100 0.088 0.000 1.128 90 T CB 0.034 68.952 68.868 0.083 0.000 0.984 90 T HN 0.368 nan 8.240 nan 0.000 0.549 91 V N 0.866 120.817 119.914 0.061 0.000 2.498 91 V HA 0.465 4.585 4.120 0.000 0.000 0.279 91 V C 0.280 176.402 176.094 0.047 0.000 1.048 91 V CA -0.882 61.442 62.300 0.040 0.000 0.967 91 V CB 0.854 32.690 31.823 0.022 0.000 0.988 91 V HN 0.643 nan 8.190 nan 0.000 0.473 92 E N 3.406 123.626 120.200 0.035 0.000 2.345 92 E HA 0.230 4.580 4.350 0.000 0.000 0.259 92 E C 0.989 177.607 176.600 0.029 0.000 1.117 92 E CA -0.350 56.069 56.400 0.033 0.000 0.913 92 E CB 1.210 30.924 29.700 0.025 0.000 1.057 92 E HN 0.819 nan 8.360 nan 0.000 0.432 93 Q N 0.793 120.609 119.800 0.026 0.000 2.061 93 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 93 Q C 1.327 177.336 176.000 0.015 0.000 0.984 93 Q CA 2.115 57.931 55.803 0.022 0.000 0.846 93 Q CB -0.207 28.541 28.738 0.015 0.000 0.902 93 Q HN 0.544 nan 8.270 nan 0.000 0.421 94 D N 0.563 120.970 120.400 0.012 0.000 2.265 94 D HA -0.138 4.502 4.640 0.000 0.000 0.208 94 D C 0.332 176.636 176.300 0.007 0.000 0.977 94 D CA 0.771 54.776 54.000 0.008 0.000 0.871 94 D CB -0.160 40.644 40.800 0.007 0.000 0.925 94 D HN 0.277 nan 8.370 nan 0.000 0.485 98 N N 0.993 119.690 118.700 -0.004 0.000 2.238 98 N HA 0.364 5.104 4.740 0.000 0.000 0.235 98 N C -0.879 174.623 175.510 -0.013 0.000 1.209 98 N CA -0.281 52.765 53.050 -0.007 0.000 0.879 98 N CB 0.952 39.434 38.487 -0.007 0.000 1.136 98 N HN 0.090 nan 8.380 nan 0.000 0.517 99 I N 1.487 122.049 120.570 -0.013 0.000 2.493 99 I HA 0.289 4.459 4.170 0.000 0.000 0.298 99 I C -0.764 175.346 176.117 -0.012 0.000 0.998 99 I CA -0.844 60.444 61.300 -0.021 0.000 1.137 99 I CB 1.867 39.851 38.000 -0.026 0.000 1.310 99 I HN -0.181 nan 8.210 nan 0.000 0.445 100 L N 6.254 127.469 121.223 -0.014 0.000 2.295 100 L HA 0.470 4.810 4.340 0.000 0.000 0.285 100 L C -0.153 176.719 176.870 0.004 0.000 1.035 100 L CA -0.661 54.179 54.840 -0.001 0.000 0.806 100 L CB 1.462 43.522 42.059 0.000 0.000 1.214 100 L HN 0.217 nan 8.230 nan 0.000 0.426 101 V N 3.587 123.511 119.914 0.017 0.000 2.427 101 V HA 0.409 4.529 4.120 0.000 0.000 0.286 101 V C 0.131 176.254 176.094 0.049 0.000 1.034 101 V CA -0.692 61.625 62.300 0.028 0.000 0.893 101 V CB 1.786 33.626 31.823 0.028 0.000 0.982 101 V HN 0.722 nan 8.190 nan 0.000 0.452 102 E N 3.095 123.328 120.200 0.056 0.000 2.266 102 E HA 0.700 5.050 4.350 0.000 0.000 0.268 102 E C -1.635 175.025 176.600 0.100 0.000 0.879 102 E CA -0.680 55.767 56.400 0.079 0.000 0.762 102 E CB 2.840 32.576 29.700 0.061 0.000 1.199 102 E HN 0.414 nan 8.360 nan 0.000 0.422 103 V N 2.092 122.088 119.914 0.137 0.000 2.525 103 V HA 0.297 4.417 4.120 0.000 0.000 0.299 103 V C -0.529 175.670 176.094 0.175 0.000 1.034 103 V CA -0.733 61.659 62.300 0.154 0.000 0.863 103 V CB 2.062 33.980 31.823 0.158 0.000 0.999 103 V HN 0.693 nan 8.190 nan 0.000 0.423 104 T N 6.312 120.973 114.554 0.179 0.000 2.753 104 T HA 0.638 4.988 4.350 0.000 0.000 0.297 104 T C -0.330 174.485 174.700 0.192 0.000 0.981 104 T CA -0.089 62.112 62.100 0.168 0.000 0.956 104 T CB 0.430 69.394 68.868 0.160 0.000 0.936 104 T HN 0.331 nan 8.240 nan 0.000 0.463 105 I N 4.095 124.758 120.570 0.156 0.000 2.321 105 I HA 0.357 4.527 4.170 0.000 0.000 0.291 105 I C 0.022 176.203 176.117 0.105 0.000 0.998 105 I CA -0.456 60.912 61.300 0.114 0.000 1.227 105 I CB 0.963 39.021 38.000 0.098 0.000 1.368 105 I HN 0.410 nan 8.210 nan 0.000 0.466 106 L N 5.028 126.302 121.223 0.085 0.000 2.357 106 L HA 0.534 4.874 4.340 0.000 0.000 0.273 106 L C 0.825 177.730 176.870 0.059 0.000 1.080 106 L CA -0.767 54.129 54.840 0.094 0.000 0.803 106 L CB 1.286 43.344 42.059 -0.002 0.000 1.174 106 L HN 0.682 nan 8.230 nan 0.000 0.443 107 T N -0.936 113.689 114.554 0.120 0.000 2.849 107 T HA 0.195 4.545 4.350 0.000 0.000 0.284 107 T C 0.028 174.776 174.700 0.079 0.000 1.004 107 T CA -0.850 61.309 62.100 0.097 0.000 1.021 107 T CB 0.739 69.685 68.868 0.131 0.000 1.013 107 T HN 0.527 nan 8.240 nan 0.000 0.527 108 Q N 1.975 121.815 119.800 0.066 0.000 2.289 108 Q HA 0.180 4.520 4.340 0.000 0.000 0.273 108 Q C -2.239 173.824 176.000 0.106 0.000 1.029 108 Q CA -1.381 54.460 55.803 0.063 0.000 0.896 108 Q CB -0.054 28.724 28.738 0.066 0.000 1.182 108 Q HN 0.493 nan 8.270 nan 0.000 0.385 109 P HA -0.106 nan 4.420 nan 0.000 0.263 109 P C -1.056 176.393 177.300 0.248 0.000 1.195 109 P CA 0.354 63.574 63.100 0.199 0.000 0.762 109 P CB 0.314 32.079 31.700 0.108 0.000 0.799 110 E N 2.303 122.646 120.200 0.238 0.000 2.171 110 E HA 0.323 4.673 4.350 0.000 0.000 0.271 110 E C -0.523 176.140 176.600 0.104 0.000 0.916 110 E CA -1.315 55.192 56.400 0.179 0.000 0.774 110 E CB 1.582 31.329 29.700 0.078 0.000 1.128 110 E HN 0.205 nan 8.360 nan 0.000 0.403 111 K N 4.010 124.401 120.400 -0.015 0.000 2.448 111 K HA 0.084 4.404 4.320 0.000 0.000 0.278 111 K C -0.428 176.018 176.600 -0.257 0.000 1.009 111 K CA -0.225 55.786 56.287 -0.460 0.000 0.995 111 K CB 0.467 32.672 32.500 -0.491 0.000 0.917 111 K HN 0.589 nan 8.250 nan 0.000 0.481 112 I N 4.762 125.164 120.570 -0.281 0.000 2.312 112 I HA 0.037 4.207 4.170 0.000 0.000 0.291 112 I C -0.068 175.965 176.117 -0.141 0.000 1.031 112 I CA -0.487 60.715 61.300 -0.164 0.000 1.293 112 I CB 0.781 38.696 38.000 -0.143 0.000 1.403 112 I HN 0.503 nan 8.210 nan 0.000 0.484 113 N N 7.556 126.200 118.700 -0.093 0.000 3.083 113 N HA 0.510 5.250 4.740 0.000 0.000 0.260 113 N C -0.475 175.012 175.510 -0.038 0.000 1.163 113 N CA -0.045 52.964 53.050 -0.068 0.000 1.060 113 N CB 1.325 39.781 38.487 -0.052 0.000 1.345 113 N HN 0.678 nan 8.380 nan 0.000 0.515 114 A N 0.324 123.125 122.820 -0.031 0.000 2.593 114 A HA 0.665 4.985 4.320 0.000 0.000 0.290 114 A C -0.059 177.530 177.584 0.010 0.000 1.126 114 A CA -0.691 51.343 52.037 -0.006 0.000 0.695 114 A CB 0.799 19.800 19.000 0.001 0.000 1.290 114 A HN 0.325 nan 8.150 nan 0.000 0.414 115 S N 0.223 115.937 115.700 0.023 0.000 2.614 115 S HA 0.468 4.938 4.470 0.000 0.000 0.265 115 S C -2.021 172.623 174.600 0.074 0.000 1.303 115 S CA -0.692 57.529 58.200 0.035 0.000 1.000 115 S CB 0.660 63.877 63.200 0.028 0.000 0.935 115 S HN 0.350 nan 8.310 nan 0.000 0.551 116 P HA -0.089 nan 4.420 nan 0.000 0.216 116 P C 0.958 178.391 177.300 0.221 0.000 1.150 116 P CA 1.218 64.430 63.100 0.186 0.000 0.843 116 P CB 0.004 31.755 31.700 0.085 0.000 0.787 117 K N -0.189 120.284 120.400 0.122 0.000 2.152 117 K HA -0.157 4.163 4.320 0.000 0.000 0.206 117 K C 1.915 178.585 176.600 0.116 0.000 1.048 117 K CA 1.466 57.820 56.287 0.112 0.000 0.933 117 K CB -0.617 31.919 32.500 0.060 0.000 0.721 117 K HN 0.307 nan 8.250 nan 0.000 0.447 118 E N -0.230 120.026 120.200 0.092 0.000 2.318 118 E HA 0.052 4.402 4.350 0.000 0.000 0.193 118 E C 1.710 178.345 176.600 0.057 0.000 0.998 118 E CA 0.016 56.454 56.400 0.064 0.000 0.859 118 E CB 0.063 29.787 29.700 0.040 0.000 0.812 118 E HN 0.127 nan 8.360 nan 0.000 0.492 119 L N 1.107 122.376 121.223 0.077 0.000 2.021 119 L HA -0.205 4.135 4.340 0.000 0.000 0.215 119 L C -0.647 176.190 176.870 -0.055 0.000 1.074 119 L CA 1.686 56.533 54.840 0.011 0.000 0.760 119 L CB -1.434 40.642 42.059 0.027 0.000 0.889 119 L HN 0.127 nan 8.230 nan 0.000 0.433 120 P HA -0.148 nan 4.420 nan 0.000 0.219 120 P C 0.787 178.078 177.300 -0.016 0.000 1.146 120 P CA 1.309 64.362 63.100 -0.077 0.000 0.808 120 P CB -0.014 31.681 31.700 -0.008 0.000 0.779 121 D N -1.128 119.278 120.400 0.011 0.000 2.277 121 D HA -0.063 4.577 4.640 0.000 0.000 0.208 121 D C 1.657 177.970 176.300 0.022 0.000 0.962 121 D CA 0.902 54.913 54.000 0.019 0.000 0.865 121 D CB -0.120 40.695 40.800 0.025 0.000 0.939 121 D HN 0.156 nan 8.370 nan 0.000 0.510 122 K N 0.344 120.756 120.400 0.020 0.000 2.314 122 K HA 0.106 4.426 4.320 0.000 0.000 0.198 122 K C 0.534 177.193 176.600 0.098 0.000 1.045 122 K CA 0.061 56.373 56.287 0.041 0.000 0.988 122 K CB 0.370 32.877 32.500 0.012 0.000 0.783 122 K HN 0.025 nan 8.250 nan 0.000 0.484 123 V N 3.388 123.344 119.914 0.071 0.000 2.455 123 V HA 0.046 4.166 4.120 0.000 0.000 0.273 123 V C 0.141 176.317 176.094 0.136 0.000 1.045 123 V CA -0.190 62.207 62.300 0.162 0.000 0.976 123 V CB 0.549 32.408 31.823 0.061 0.000 0.993 123 V HN 0.135 nan 8.190 nan 0.000 0.475 124 E N 5.172 125.452 120.200 0.134 0.000 2.055 124 E HA 0.352 4.702 4.350 0.000 0.000 0.274 124 E C -0.565 175.976 176.600 -0.097 0.000 0.949 124 E CA -0.690 55.643 56.400 -0.112 0.000 0.775 124 E CB 1.203 30.679 29.700 -0.373 0.000 1.097 124 E HN 0.453 nan 8.360 nan 0.000 0.404 125 I N 2.480 123.020 120.570 -0.050 0.000 2.683 125 I HA -0.002 4.168 4.170 0.000 0.000 0.286 125 I C 1.573 177.661 176.117 -0.048 0.000 1.175 125 I CA 1.126 62.360 61.300 -0.111 0.000 1.429 125 I CB 0.003 37.939 38.000 -0.107 0.000 1.371 125 I HN 0.963 nan 8.210 nan 0.000 0.569 126 G N 5.858 114.558 108.800 -0.168 0.000 2.345 126 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 126 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 126 G C 1.184 176.049 174.900 -0.059 0.000 1.058 126 G CA 0.396 45.455 45.100 -0.069 0.000 0.632 126 G HN 0.577 nan 8.290 nan 0.000 0.508 127 K N 0.339 120.675 120.400 -0.107 0.000 2.240 127 K HA 0.204 4.524 4.320 0.000 0.000 0.202 127 K C 0.663 177.220 176.600 -0.072 0.000 1.053 127 K CA 0.101 56.308 56.287 -0.133 0.000 0.973 127 K CB 0.191 32.533 32.500 -0.263 0.000 0.924 127 K HN 0.591 nan 8.250 nan 0.000 0.477 128 H N -0.443 118.581 119.070 -0.076 0.000 2.582 128 H HA 0.273 4.829 4.556 0.000 0.000 0.345 128 H C -0.024 175.208 175.328 -0.160 0.000 1.104 128 H CA -0.665 55.303 56.048 -0.132 0.000 1.390 128 H CB 1.548 31.265 29.762 -0.076 0.000 1.461 128 H HN 0.328 nan 8.280 nan 0.000 0.551 129 G N 1.917 110.429 108.800 -0.481 0.000 2.489 129 G HA2 0.575 4.536 3.960 0.000 0.000 0.327 129 G HA3 0.575 4.536 3.960 0.000 0.000 0.327 129 G C -1.149 173.187 174.900 -0.940 0.000 1.189 129 G CA -0.688 43.919 45.100 -0.822 0.000 0.962 129 G HN 0.434 nan 8.290 nan 0.000 0.486 130 L N 0.007 120.871 121.223 -0.599 0.000 2.388 130 L HA 0.596 4.936 4.340 0.000 0.000 0.264 130 L C -0.786 176.067 176.870 -0.028 0.000 0.998 130 L CA -0.809 53.814 54.840 -0.362 0.000 0.817 130 L CB 2.629 44.337 42.059 -0.586 0.000 1.338 130 L HN 0.291 nan 8.230 nan 0.000 0.414 131 I N 2.130 122.760 120.570 0.101 0.000 2.447 131 I HA 0.392 4.562 4.170 0.000 0.000 0.287 131 I C -0.803 175.415 176.117 0.170 0.000 1.023 131 I CA -0.708 60.688 61.300 0.159 0.000 1.083 131 I CB 2.411 40.530 38.000 0.197 0.000 1.245 131 I HN 0.175 nan 8.210 nan 0.000 0.434 132 V N 6.700 126.690 119.914 0.128 0.000 2.427 132 V HA 0.430 4.550 4.120 0.000 0.000 0.286 132 V C -0.127 176.064 176.094 0.162 0.000 1.034 132 V CA -0.536 61.846 62.300 0.137 0.000 0.893 132 V CB 1.877 33.753 31.823 0.088 0.000 0.982 132 V HN 0.623 nan 8.190 nan 0.000 0.452 133 K N 4.164 124.678 120.400 0.189 0.000 2.471 133 K HA 0.561 4.881 4.320 0.000 0.000 0.252 133 K C -1.091 175.568 176.600 0.099 0.000 0.938 133 K CA -0.590 55.782 56.287 0.141 0.000 0.796 133 K CB 1.675 34.274 32.500 0.164 0.000 1.161 133 K HN 0.707 nan 8.250 nan 0.000 0.425 134 Q N 3.462 123.289 119.800 0.044 0.000 2.786 134 Q HA 0.299 4.639 4.340 0.000 0.000 0.240 134 Q C -0.166 175.805 176.000 -0.047 0.000 0.928 134 Q CA 0.261 56.070 55.803 0.010 0.000 0.721 134 Q CB 1.191 29.945 28.738 0.026 0.000 1.318 134 Q HN 1.023 nan 8.270 nan 0.000 0.474 135 G N 1.897 110.618 108.800 -0.132 0.000 2.552 135 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 135 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 135 G C -0.305 174.345 174.900 -0.417 0.000 1.174 135 G CA 0.412 45.314 45.100 -0.330 0.000 0.955 135 G HN 0.552 nan 8.290 nan 0.000 0.546 136 Y N 0.984 121.280 120.300 -0.007 0.000 2.524 136 Y HA 0.491 5.041 4.550 0.000 0.000 0.266 136 Y C 1.498 177.382 175.900 -0.028 0.000 1.180 136 Y CA -0.506 57.579 58.100 -0.025 0.000 1.244 136 Y CB 0.178 38.621 38.460 -0.028 0.000 1.125 136 Y HN 0.516 nan 8.280 nan 0.000 0.524 137 C N 1.724 121.067 119.300 0.073 0.000 2.273 137 C HA 0.541 5.001 4.460 0.000 0.000 0.328 137 C C 0.055 175.074 174.990 0.048 0.000 1.275 137 C CA -0.686 58.367 59.018 0.058 0.000 1.704 137 C CB -0.264 27.510 27.740 0.057 0.000 2.326 137 C HN 0.381 nan 8.230 nan 0.000 0.517 138 Q N 1.025 120.852 119.800 0.046 0.000 2.423 138 Q HA 0.742 5.082 4.340 0.000 0.000 0.278 138 Q C -0.363 175.739 176.000 0.170 0.000 1.097 138 Q CA -0.405 55.454 55.803 0.093 0.000 0.809 138 Q CB 2.762 31.525 28.738 0.041 0.000 1.391 138 Q HN 0.920 nan 8.270 nan 0.000 0.428 139 G N 1.031 109.972 108.800 0.235 0.000 2.733 139 G HA2 0.635 4.595 3.960 0.000 0.000 0.297 139 G HA3 0.635 4.595 3.960 0.000 0.000 0.297 139 G C -1.986 173.018 174.900 0.174 0.000 1.422 139 G CA -0.488 44.749 45.100 0.229 0.000 0.942 139 G HN 0.399 nan 8.290 nan 0.000 0.510 140 L N -0.410 120.872 121.223 0.098 0.000 2.466 140 L HA 0.908 5.248 4.340 0.000 0.000 0.258 140 L C -1.611 175.272 176.870 0.022 0.000 0.973 140 L CA -1.152 53.683 54.840 -0.009 0.000 0.826 140 L CB 1.741 43.663 42.059 -0.229 0.000 1.372 140 L HN 0.470 nan 8.230 nan 0.000 0.409 141 L N 3.202 124.438 121.223 0.022 0.000 2.385 141 L HA 0.574 4.914 4.340 0.000 0.000 0.273 141 L C -0.453 176.534 176.870 0.195 0.000 0.990 141 L CA -0.742 54.155 54.840 0.095 0.000 0.821 141 L CB 2.051 44.163 42.059 0.089 0.000 1.279 141 L HN 0.660 nan 8.230 nan 0.000 0.412 142 L N 3.449 124.798 121.223 0.210 0.000 2.473 142 L HA 0.138 4.478 4.340 0.000 0.000 0.268 142 L C -1.328 175.631 176.870 0.149 0.000 1.215 142 L CA -1.320 53.645 54.840 0.209 0.000 0.823 142 L CB 0.369 42.487 42.059 0.098 0.000 1.099 142 L HN 0.392 nan 8.230 nan 0.000 0.483 143 P HA -0.226 nan 4.420 nan 0.000 0.216 143 P C 1.147 178.353 177.300 -0.156 0.000 1.150 143 P CA 1.068 64.145 63.100 -0.038 0.000 0.843 143 P CB 0.018 31.691 31.700 -0.045 0.000 0.787 144 Q N -0.595 119.111 119.800 -0.157 0.000 2.436 144 Q HA -0.044 4.296 4.340 0.000 0.000 0.209 144 Q C 1.732 177.548 176.000 -0.307 0.000 0.965 144 Q CA 1.110 56.758 55.803 -0.259 0.000 0.910 144 Q CB -1.294 27.270 28.738 -0.290 0.000 0.980 144 Q HN 0.126 nan 8.270 nan 0.000 0.491 145 V N 2.118 121.891 119.914 -0.235 0.000 2.261 145 V HA -0.283 3.837 4.120 0.000 0.000 0.246 145 V C 2.662 178.509 176.094 -0.412 0.000 1.047 145 V CA 2.137 64.300 62.300 -0.227 0.000 1.015 145 V CB -1.168 30.651 31.823 -0.006 0.000 0.642 145 V HN 0.520 nan 8.190 nan 0.000 0.446 146 A N 1.059 123.413 122.820 -0.776 0.000 1.845 146 A HA -0.104 4.216 4.320 0.000 0.000 0.215 146 A C 0.854 178.095 177.584 -0.573 0.000 1.195 146 A CA 2.073 53.592 52.037 -0.864 0.000 0.616 146 A CB -1.989 16.145 19.000 -1.443 0.000 0.832 146 A HN 0.582 nan 8.150 nan 0.000 0.443 147 P HA -0.150 nan 4.420 nan 0.000 0.217 147 P C 0.971 178.022 177.300 -0.415 0.000 1.150 147 P CA 1.412 64.085 63.100 -0.711 0.000 0.832 147 P CB -0.134 30.999 31.700 -0.946 0.000 0.787 148 E N -0.600 119.378 120.200 -0.370 0.000 2.274 148 E HA -0.023 4.327 4.350 0.000 0.000 0.194 148 E C 0.961 177.526 176.600 -0.059 0.000 0.996 148 E CA 0.480 56.726 56.400 -0.256 0.000 0.840 148 E CB -0.132 29.315 29.700 -0.423 0.000 0.772 148 E HN 0.330 nan 8.360 nan 0.000 0.491 149 N N 1.413 120.023 118.700 -0.151 0.000 2.338 149 N HA 0.024 4.764 4.740 0.000 0.000 0.251 149 N C -0.790 174.653 175.510 -0.113 0.000 1.199 149 N CA -0.022 52.964 53.050 -0.107 0.000 0.879 149 N CB 0.673 39.080 38.487 -0.134 0.000 1.159 149 N HN 0.043 nan 8.380 nan 0.000 0.514 153 S N -0.719 114.982 115.700 0.003 0.000 2.359 153 S HA -0.081 4.389 4.470 0.000 0.000 0.224 153 S C 1.920 176.478 174.600 -0.070 0.000 1.035 153 S CA 1.218 59.414 58.200 -0.007 0.000 1.018 153 S CB -0.566 62.614 63.200 -0.034 0.000 0.876 153 S HN 0.476 nan 8.310 nan 0.000 0.448 154 I N 1.871 122.417 120.570 -0.039 0.000 2.163 154 I HA -0.226 3.944 4.170 0.000 0.000 0.243 154 I C 2.126 178.285 176.117 0.070 0.000 1.085 154 I CA 1.241 62.535 61.300 -0.011 0.000 1.347 154 I CB -0.450 37.651 38.000 0.169 0.000 1.044 154 I HN 0.203 nan 8.210 nan 0.000 0.408 155 D N 0.593 121.074 120.400 0.135 0.000 2.092 155 D HA -0.224 4.416 4.640 0.000 0.000 0.193 155 D C 2.036 178.534 176.300 0.331 0.000 0.994 155 D CA 1.406 55.554 54.000 0.247 0.000 0.828 155 D CB -0.485 40.434 40.800 0.199 0.000 0.963 155 D HN 0.178 nan 8.370 nan 0.000 0.450 156 F N 1.506 121.454 119.950 -0.003 0.000 2.091 156 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 156 F C 2.381 178.127 175.800 -0.090 0.000 1.103 156 F CA 0.878 58.849 58.000 -0.048 0.000 1.228 156 F CB -0.791 38.142 39.000 -0.112 0.000 0.984 156 F HN -0.100 nan 8.300 nan 0.000 0.477 157 L N -1.007 120.084 121.223 -0.221 0.000 2.012 157 L HA -0.276 4.064 4.340 0.000 0.000 0.210 157 L C 2.520 179.233 176.870 -0.261 0.000 1.073 157 L CA 1.658 56.154 54.840 -0.572 0.000 0.748 157 L CB -0.990 40.196 42.059 -1.456 0.000 0.891 157 L HN 0.009 nan 8.230 nan 0.000 0.431 158 S N -1.516 114.198 115.700 0.023 0.000 2.356 158 S HA -0.205 4.265 4.470 0.000 0.000 0.223 158 S C 1.881 176.539 174.600 0.098 0.000 1.032 158 S CA 1.197 59.560 58.200 0.272 0.000 1.005 158 S CB -0.399 62.980 63.200 0.298 0.000 0.867 158 S HN 0.474 nan 8.310 nan 0.000 0.449 159 H N 0.987 120.113 119.070 0.094 0.000 2.387 159 H HA -0.009 4.547 4.556 0.000 0.000 0.299 159 H C 2.369 177.715 175.328 0.030 0.000 1.090 159 H CA 1.800 57.896 56.048 0.081 0.000 1.332 159 H CB -0.409 29.425 29.762 0.121 0.000 1.386 159 H HN 0.265 nan 8.280 nan 0.000 0.516 160 T N 0.128 114.711 114.554 0.047 0.000 2.867 160 T HA -0.099 4.251 4.350 0.000 0.000 0.268 160 T C 1.438 176.157 174.700 0.031 0.000 1.057 160 T CA 0.621 62.695 62.100 -0.044 0.000 1.136 160 T CB -0.368 68.353 68.868 -0.244 0.000 0.874 160 T HN 0.293 nan 8.240 nan 0.000 0.466 164 A N 0.764 123.637 122.820 0.089 0.000 2.235 164 A HA 0.459 4.779 4.320 0.000 0.000 0.208 164 A C 1.406 179.032 177.584 0.071 0.000 1.172 164 A CA 1.127 53.218 52.037 0.091 0.000 0.786 164 A CB -0.729 18.327 19.000 0.093 0.000 0.804 164 A HN 0.973 nan 8.150 nan 0.000 0.479 165 G N -1.527 107.311 108.800 0.063 0.000 2.143 165 G HA2 -0.215 3.745 3.960 0.000 0.000 0.249 165 G HA3 -0.215 3.745 3.960 0.000 0.000 0.249 165 G C 0.091 175.017 174.900 0.043 0.000 0.981 165 G CA 0.492 45.621 45.100 0.049 0.000 0.665 165 G HN 0.452 nan 8.290 nan 0.000 0.528 166 L N 0.079 121.331 121.223 0.049 0.000 2.376 166 L HA 0.727 5.067 4.340 0.000 0.000 0.267 166 L C 1.295 178.186 176.870 0.035 0.000 1.035 166 L CA -0.654 54.212 54.840 0.042 0.000 0.800 166 L CB 1.327 43.418 42.059 0.054 0.000 1.290 166 L HN 0.169 nan 8.230 nan 0.000 0.462 167 S N -0.008 115.706 115.700 0.023 0.000 2.562 167 S HA 0.144 4.614 4.470 0.000 0.000 0.281 167 S C -1.687 172.927 174.600 0.022 0.000 1.333 167 S CA -1.055 57.150 58.200 0.008 0.000 1.052 167 S CB 0.913 64.105 63.200 -0.013 0.000 0.884 167 S HN 0.325 nan 8.310 nan 0.000 0.506 168 P HA -0.114 nan 4.420 nan 0.000 0.217 168 P C 0.565 177.900 177.300 0.058 0.000 1.148 168 P CA 1.100 64.234 63.100 0.057 0.000 0.828 168 P CB -0.045 31.664 31.700 0.015 0.000 0.783 169 D N -1.205 119.147 120.400 -0.080 0.000 2.328 169 D HA 0.087 4.727 4.640 0.000 0.000 0.226 169 D C 1.524 177.642 176.300 -0.302 0.000 1.066 169 D CA 0.177 54.001 54.000 -0.293 0.000 0.861 169 D CB -0.760 39.890 40.800 -0.249 0.000 0.912 169 D HN 0.045 nan 8.370 nan 0.000 0.521 170 A N 1.415 124.179 122.820 -0.093 0.000 1.908 170 A HA -0.173 4.147 4.320 0.000 0.000 0.218 170 A C 2.053 179.641 177.584 0.007 0.000 1.181 170 A CA 1.554 53.577 52.037 -0.024 0.000 0.627 170 A CB -1.482 17.551 19.000 0.055 0.000 0.818 170 A HN 0.638 nan 8.150 nan 0.000 0.445 171 W N -0.132 121.163 121.300 -0.009 0.000 2.425 171 W HA -0.029 4.631 4.660 0.000 0.000 0.277 171 W C 1.155 177.667 176.519 -0.011 0.000 1.231 171 W CA 1.297 58.635 57.345 -0.012 0.000 1.248 171 W CB -1.109 28.343 29.460 -0.013 0.000 1.117 171 W HN 0.126 nan 8.180 nan 0.000 0.568 172 V N 1.971 121.462 119.914 -0.704 0.000 2.667 172 V HA -0.165 3.955 4.120 0.000 0.000 0.252 172 V C 2.000 177.932 176.094 -0.271 0.000 1.065 172 V CA 1.729 63.623 62.300 -0.675 0.000 1.083 172 V CB -0.738 30.563 31.823 -0.870 0.000 0.692 172 V HN 0.082 nan 8.190 nan 0.000 0.468 173 K N 0.120 120.404 120.400 -0.194 0.000 2.469 173 K HA 0.341 4.661 4.320 0.000 0.000 0.201 173 K C 1.289 177.863 176.600 -0.043 0.000 1.028 173 K CA 0.610 56.836 56.287 -0.103 0.000 1.170 173 K CB 0.451 32.895 32.500 -0.093 0.000 0.874 173 K HN 0.512 nan 8.250 nan 0.000 0.507 174 G N 0.905 109.699 108.800 -0.011 0.000 2.176 174 G HA2 -0.269 3.691 3.960 0.000 0.000 0.232 174 G HA3 -0.269 3.691 3.960 0.000 0.000 0.232 174 G C 0.245 175.165 174.900 0.033 0.000 0.986 174 G CA -0.115 44.995 45.100 0.016 0.000 0.643 174 G HN 0.438 nan 8.290 nan 0.000 0.522 175 A N 0.294 123.147 122.820 0.056 0.000 2.531 175 A HA 0.506 4.826 4.320 0.000 0.000 0.236 175 A C 0.614 178.241 177.584 0.071 0.000 1.062 175 A CA 0.547 52.625 52.037 0.068 0.000 0.760 175 A CB 0.178 19.235 19.000 0.096 0.000 0.995 175 A HN 0.571 nan 8.150 nan 0.000 0.501 176 E N 0.416 120.651 120.200 0.059 0.000 2.384 176 E HA 0.348 4.698 4.350 0.000 0.000 0.266 176 E C -0.826 175.797 176.600 0.038 0.000 1.012 176 E CA -0.054 56.354 56.400 0.014 0.000 0.901 176 E CB 0.830 30.572 29.700 0.070 0.000 0.967 176 E HN 0.353 nan 8.360 nan 0.000 0.435 177 V N 3.909 123.761 119.914 -0.102 0.000 2.540 177 V HA 0.311 4.431 4.120 0.000 0.000 0.302 177 V C -1.133 174.837 176.094 -0.207 0.000 1.035 177 V CA -0.843 61.423 62.300 -0.056 0.000 0.873 177 V CB 0.711 32.488 31.823 -0.077 0.000 0.992 177 V HN 0.536 nan 8.190 nan 0.000 0.428 178 Y N 2.783 123.065 120.300 -0.030 0.000 2.446 178 Y HA 0.681 5.231 4.550 0.000 0.000 0.345 178 Y C 0.446 176.312 175.900 -0.057 0.000 0.984 178 Y CA -0.785 57.305 58.100 -0.016 0.000 1.058 178 Y CB 1.891 40.381 38.460 0.049 0.000 1.220 178 Y HN 0.867 nan 8.280 nan 0.000 0.455 179 C N 2.082 121.388 119.300 0.010 0.000 2.562 179 C HA 0.979 5.439 4.460 0.000 0.000 0.332 179 C C -0.803 174.187 174.990 -0.000 0.000 1.201 179 C CA -1.232 57.661 59.018 -0.207 0.000 1.803 179 C CB 0.153 27.494 27.740 -0.666 0.000 2.328 179 C HN 0.768 nan 8.230 nan 0.000 0.500 180 F N -1.078 118.839 119.950 -0.056 0.000 2.668 180 F HA 0.868 5.395 4.527 0.000 0.000 0.309 180 F C -0.809 175.048 175.800 0.095 0.000 1.117 180 F CA -0.898 57.117 58.000 0.024 0.000 0.951 180 F CB 0.874 39.889 39.000 0.025 0.000 1.323 180 F HN 0.690 nan 8.300 nan 0.000 0.451 181 E N -0.024 120.377 120.200 0.336 0.000 2.404 181 E HA 0.815 5.165 4.350 0.000 0.000 0.264 181 E C -0.869 175.891 176.600 0.266 0.000 0.946 181 E CA -1.498 55.037 56.400 0.225 0.000 0.806 181 E CB 2.462 32.253 29.700 0.152 0.000 1.334 181 E HN 1.028 nan 8.360 nan 0.000 0.429 182 G N -0.149 108.741 108.800 0.150 0.000 2.708 182 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 182 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 182 G C -1.829 173.084 174.900 0.021 0.000 1.416 182 G CA -0.658 44.513 45.100 0.119 0.000 0.829 182 G HN 0.404 nan 8.290 nan 0.000 0.480 183 Q N -0.836 118.959 119.800 -0.009 0.000 2.391 183 Q HA 0.656 4.996 4.340 0.000 0.000 0.279 183 Q C -1.651 174.244 176.000 -0.175 0.000 1.028 183 Q CA -0.942 54.773 55.803 -0.145 0.000 0.836 183 Q CB 2.466 31.092 28.738 -0.186 0.000 1.414 183 Q HN 0.483 nan 8.270 nan 0.000 0.397 184 I N 1.769 122.154 120.570 -0.307 0.000 2.406 184 I HA 0.484 4.654 4.170 0.000 0.000 0.290 184 I C -1.227 174.651 176.117 -0.399 0.000 0.999 184 I CA -0.828 60.345 61.300 -0.211 0.000 1.124 184 I CB 1.081 39.021 38.000 -0.101 0.000 1.289 184 I HN 0.516 nan 8.210 nan 0.000 0.441 185 F N 5.620 125.586 119.950 0.026 0.000 2.467 185 F HA 0.505 5.033 4.527 0.000 0.000 0.336 185 F C 0.026 175.842 175.800 0.028 0.000 1.123 185 F CA -0.668 57.347 58.000 0.025 0.000 0.964 185 F CB 1.732 40.750 39.000 0.030 0.000 1.136 185 F HN 0.344 nan 8.300 nan 0.000 0.447 186 K N 1.499 122.004 120.400 0.175 0.000 2.477 186 K HA 0.558 4.878 4.320 0.000 0.000 0.255 186 K C -1.207 175.448 176.600 0.093 0.000 0.952 186 K CA -0.996 55.357 56.287 0.109 0.000 0.826 186 K CB 2.179 34.715 32.500 0.061 0.000 1.331 186 K HN 0.481 nan 8.250 nan 0.000 0.437 187 E N 1.626 121.866 120.200 0.067 0.000 2.316 187 E HA 0.013 4.363 4.350 0.000 0.000 0.275 187 E C 0.099 176.721 176.600 0.037 0.000 1.029 187 E CA -0.143 56.287 56.400 0.049 0.000 0.871 187 E CB 1.434 31.155 29.700 0.035 0.000 1.022 187 E HN 0.554 nan 8.360 nan 0.000 0.418 188 K N 2.480 122.901 120.400 0.035 0.000 2.243 188 K HA -0.000 4.320 4.320 0.000 0.000 0.201 188 K C 0.041 176.652 176.600 0.018 0.000 1.051 188 K CA 0.923 57.225 56.287 0.026 0.000 0.970 188 K CB 0.481 32.997 32.500 0.027 0.000 0.755 188 K HN 0.435 nan 8.250 nan 0.000 0.465 189 E N 0.056 120.267 120.200 0.018 0.000 2.367 189 E HA 0.277 4.627 4.350 0.000 0.000 0.273 189 E C -2.757 173.850 176.600 0.012 0.000 0.903 189 E CA -2.681 53.726 56.400 0.012 0.000 0.764 189 E CB 2.351 32.057 29.700 0.011 0.000 1.252 189 E HN -0.142 nan 8.360 nan 0.000 0.446 190 P HA -0.032 nan 4.420 nan 0.000 0.263 190 P C -0.328 176.977 177.300 0.007 0.000 1.195 190 P CA 0.870 63.974 63.100 0.007 0.000 0.762 190 P CB 0.197 31.899 31.700 0.003 0.000 0.799 191 D N 1.355 121.760 120.400 0.008 0.000 3.039 191 D HA -0.185 4.455 4.640 0.000 0.000 0.222 191 D C 0.742 177.046 176.300 0.007 0.000 1.179 191 D CA 1.607 55.611 54.000 0.006 0.000 0.880 191 D CB -1.003 39.799 40.800 0.003 0.000 1.115 191 D HN 0.511 nan 8.370 nan 0.000 0.416 192 G N -0.469 108.338 108.800 0.011 0.000 3.019 192 G HA2 0.392 4.352 3.960 0.000 0.000 0.152 192 G HA3 0.392 4.352 3.960 0.000 0.000 0.152 192 G C -0.480 174.430 174.900 0.018 0.000 1.320 192 G CA -0.170 44.938 45.100 0.012 0.000 1.013 192 G HN 0.360 nan 8.290 nan 0.000 0.593 193 E N -0.755 119.458 120.200 0.021 0.000 2.442 193 E HA 0.267 4.617 4.350 0.000 0.000 0.262 193 E C -0.906 175.720 176.600 0.043 0.000 1.004 193 E CA -0.148 56.270 56.400 0.029 0.000 0.928 193 E CB 0.663 30.379 29.700 0.027 0.000 0.937 193 E HN 0.018 nan 8.360 nan 0.000 0.446 194 V N 7.109 127.056 119.914 0.057 0.000 2.350 194 V HA 0.292 4.412 4.120 0.000 0.000 0.285 194 V C 0.273 176.445 176.094 0.130 0.000 1.014 194 V CA -0.548 61.807 62.300 0.093 0.000 0.831 194 V CB 0.586 32.463 31.823 0.091 0.000 1.000 194 V HN 0.551 nan 8.190 nan 0.000 0.433 195 I N 1.155 121.799 120.570 0.124 0.000 3.062 195 I HA 0.753 4.923 4.170 0.000 0.000 0.316 195 I C -0.177 176.006 176.117 0.110 0.000 1.041 195 I CA -0.697 60.668 61.300 0.108 0.000 1.069 195 I CB 1.791 39.824 38.000 0.055 0.000 1.300 195 I HN 0.615 nan 8.210 nan 0.000 0.518 196 E N 2.233 122.438 120.200 0.008 0.000 2.191 196 E HA 0.237 4.587 4.350 0.000 0.000 0.263 196 E C -1.349 175.142 176.600 -0.182 0.000 0.881 196 E CA -0.620 55.655 56.400 -0.209 0.000 0.757 196 E CB 1.699 31.182 29.700 -0.361 0.000 1.147 196 E HN 0.633 nan 8.360 nan 0.000 0.414 197 E N 3.729 123.817 120.200 -0.187 0.000 2.229 197 E HA 0.117 4.467 4.350 0.000 0.000 0.283 197 E C -0.091 176.394 176.600 -0.193 0.000 1.030 197 E CA 0.091 56.424 56.400 -0.110 0.000 0.836 197 E CB 1.117 30.791 29.700 -0.043 0.000 1.068 197 E HN 0.474 nan 8.360 nan 0.000 0.401 198 K N 3.098 123.356 120.400 -0.238 0.000 2.356 198 K HA 0.121 4.441 4.320 0.000 0.000 0.195 198 K C -0.337 175.937 176.600 -0.543 0.000 1.037 198 K CA 0.220 56.237 56.287 -0.450 0.000 1.014 198 K CB 0.223 32.342 32.500 -0.636 0.000 0.815 198 K HN 0.377 nan 8.250 nan 0.000 0.507 199 F N 0.858 120.775 119.950 -0.054 0.000 2.361 199 F HA 0.172 4.699 4.527 0.000 0.000 0.364 199 F C 0.909 176.685 175.800 -0.040 0.000 1.117 199 F CA -0.744 57.232 58.000 -0.040 0.000 1.071 199 F CB 1.088 40.075 39.000 -0.021 0.000 1.188 199 F HN -0.245 nan 8.300 nan 0.000 0.464 200 L N 1.412 122.688 121.223 0.088 0.000 2.270 200 L HA 0.022 4.362 4.340 0.000 0.000 0.210 200 L C 1.166 178.029 176.870 -0.012 0.000 1.104 200 L CA 0.779 55.630 54.840 0.018 0.000 0.804 200 L CB -0.477 41.567 42.059 -0.025 0.000 0.937 200 L HN 0.482 nan 8.230 nan 0.000 0.450 201 E N -1.288 118.909 120.200 -0.004 0.000 2.216 201 E HA 0.070 4.420 4.350 0.000 0.000 0.279 201 E C 0.306 176.879 176.600 -0.045 0.000 0.997 201 E CA -0.203 56.112 56.400 -0.141 0.000 0.817 201 E CB 0.490 30.075 29.700 -0.192 0.000 1.096 201 E HN 0.402 nan 8.360 nan 0.000 0.393 202 H N 2.297 121.230 119.070 -0.230 0.000 2.293 202 H HA -0.094 4.462 4.556 0.000 0.000 0.300 202 H C 0.103 175.354 175.328 -0.128 0.000 1.082 202 H CA 1.746 57.694 56.048 -0.166 0.000 1.308 202 H CB -0.010 29.666 29.762 -0.144 0.000 1.375 202 H HN 0.716 nan 8.280 nan 0.000 0.495 203 H N -2.138 116.969 119.070 0.061 0.000 2.895 203 H HA 0.468 5.024 4.556 0.000 0.000 0.373 203 H C -0.825 174.500 175.328 -0.005 0.000 1.174 203 H CA -1.039 55.014 56.048 0.007 0.000 1.144 203 H CB 1.610 31.376 29.762 0.006 0.000 1.793 203 H HN 0.116 nan 8.280 nan 0.000 0.551 204 H N 0.000 119.089 119.070 0.032 0.000 2.539 204 H HA 0.000 4.556 4.556 0.000 0.000 0.296 204 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 204 H CB 0.000 29.728 29.762 -0.057 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496