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_D DATA FIRST_RESID 2 DATA SEQUENCE LTETEGRAAV KLARKTIEIF LSKGKSPRPD ASGVELSPVF 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 0.000 176.938 176.870 0.113 0.000 1.165 2 L CA 0.000 54.880 54.840 0.067 0.000 0.813 2 L CB 0.000 42.108 42.059 0.081 0.000 0.961 3 T N -3.168 111.407 114.554 0.035 0.000 2.824 3 T HA 0.405 4.755 4.350 -0.000 0.000 0.277 3 T C 0.836 175.530 174.700 -0.009 0.000 0.975 3 T CA -0.300 61.824 62.100 0.040 0.000 0.966 3 T CB 0.959 69.833 68.868 0.010 0.000 1.054 3 T HN 0.651 nan 8.240 nan 0.000 0.533 4 E N 0.235 120.449 120.200 0.023 0.000 2.118 4 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 4 E C 2.134 178.634 176.600 -0.168 0.000 0.992 4 E CA 1.648 58.035 56.400 -0.022 0.000 0.804 4 E CB -0.438 29.291 29.700 0.048 0.000 0.741 4 E HN 0.717 nan 8.360 nan 0.000 0.458 5 T N 1.190 115.685 114.554 -0.099 0.000 2.701 5 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 5 T C 1.698 176.329 174.700 -0.115 0.000 1.040 5 T CA 1.183 63.230 62.100 -0.088 0.000 1.147 5 T CB -0.230 68.617 68.868 -0.034 0.000 0.865 5 T HN 0.207 nan 8.240 nan 0.000 0.426 6 E N 0.609 120.755 120.200 -0.088 0.000 2.097 6 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 6 E C 2.511 179.015 176.600 -0.160 0.000 1.000 6 E CA 1.053 57.445 56.400 -0.013 0.000 0.804 6 E CB -0.431 29.238 29.700 -0.051 0.000 0.740 6 E HN 0.544 nan 8.360 nan 0.000 0.454 7 G N 1.171 109.596 108.800 -0.626 0.000 2.418 7 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 7 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 7 G C 1.528 176.010 174.900 -0.696 0.000 1.158 7 G CA 0.796 45.084 45.100 -1.353 0.000 0.771 7 G HN 0.131 nan 8.290 nan 0.000 0.545 8 R N 0.561 120.785 120.500 -0.460 0.000 2.096 8 R HA 0.046 4.386 4.340 -0.000 0.000 0.235 8 R C 2.762 179.005 176.300 -0.096 0.000 1.127 8 R CA 1.466 57.452 56.100 -0.191 0.000 0.968 8 R CB -0.353 29.873 30.300 -0.122 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 A N 0.601 123.382 122.820 -0.065 0.000 1.969 9 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 9 A C 2.317 179.907 177.584 0.011 0.000 1.169 9 A CA 1.381 53.391 52.037 -0.045 0.000 0.635 9 A CB -0.608 18.353 19.000 -0.065 0.000 0.810 9 A HN 0.535 nan 8.150 nan 0.000 0.445 10 A N 0.165 123.077 122.820 0.153 0.000 1.858 10 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 10 A C 2.371 180.015 177.584 0.100 0.000 1.190 10 A CA 2.485 54.656 52.037 0.223 0.000 0.617 10 A CB -1.352 17.758 19.000 0.183 0.000 0.827 10 A HN 1.141 nan 8.150 nan 0.000 0.443 11 V N -2.246 117.705 119.914 0.062 0.000 2.358 11 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 11 V C 2.187 178.296 176.094 0.025 0.000 1.047 11 V CA 2.543 64.878 62.300 0.058 0.000 1.035 11 V CB -0.941 30.923 31.823 0.069 0.000 0.658 11 V HN 0.313 nan 8.190 nan 0.000 0.452 12 K N 0.393 120.793 120.400 -0.001 0.000 2.057 12 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 12 K C 1.927 178.510 176.600 -0.029 0.000 1.049 12 K CA 1.809 58.084 56.287 -0.020 0.000 0.931 12 K CB -0.899 31.577 32.500 -0.040 0.000 0.714 12 K HN 0.531 nan 8.250 nan 0.000 0.440 13 L N 0.211 121.407 121.223 -0.044 0.000 2.017 13 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 13 L C 1.963 178.821 176.870 -0.020 0.000 1.073 13 L CA 2.119 56.924 54.840 -0.059 0.000 0.745 13 L CB -0.963 41.038 42.059 -0.097 0.000 0.894 13 L HN 0.173 nan 8.230 nan 0.000 0.432 14 A N -0.379 122.444 122.820 0.006 0.000 1.877 14 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 14 A C 2.566 180.156 177.584 0.010 0.000 1.186 14 A CA 1.961 54.005 52.037 0.013 0.000 0.620 14 A CB -0.698 18.322 19.000 0.034 0.000 0.822 14 A HN 0.509 nan 8.150 nan 0.000 0.443 15 R N -0.778 119.729 120.500 0.012 0.000 2.073 15 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 15 R C 2.152 178.460 176.300 0.012 0.000 1.134 15 R CA 1.899 58.007 56.100 0.012 0.000 0.952 15 R CB -0.195 30.111 30.300 0.011 0.000 0.850 15 R HN 0.318 nan 8.270 nan 0.000 0.433 16 K N -0.297 120.105 120.400 0.003 0.000 2.097 16 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 16 K C 1.864 178.476 176.600 0.020 0.000 1.050 16 K CA 1.894 58.183 56.287 0.004 0.000 0.938 16 K CB -0.343 32.148 32.500 -0.013 0.000 0.718 16 K HN 0.149 nan 8.250 nan 0.000 0.442 17 T N 0.800 115.365 114.554 0.018 0.000 2.720 17 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 17 T C 1.768 176.517 174.700 0.082 0.000 1.037 17 T CA 1.527 63.650 62.100 0.039 0.000 1.144 17 T CB -0.192 68.683 68.868 0.012 0.000 0.864 17 T HN 0.133 nan 8.240 nan 0.000 0.444 18 I N 0.823 121.427 120.570 0.057 0.000 2.202 18 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 18 I C 2.592 178.776 176.117 0.112 0.000 1.091 18 I CA 1.340 62.688 61.300 0.079 0.000 1.368 18 I CB -0.372 37.649 38.000 0.035 0.000 1.058 18 I HN 0.312 nan 8.210 nan 0.000 0.410 19 E N 0.854 121.094 120.200 0.068 0.000 2.118 19 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 19 E C 2.226 178.862 176.600 0.060 0.000 0.992 19 E CA 1.299 57.732 56.400 0.055 0.000 0.804 19 E CB -0.106 29.612 29.700 0.030 0.000 0.741 19 E HN 0.536 nan 8.360 nan 0.000 0.458 20 I N 0.060 120.672 120.570 0.070 0.000 2.406 20 I HA -0.187 3.983 4.170 -0.000 0.000 0.249 20 I C 2.186 178.346 176.117 0.071 0.000 1.122 20 I CA 0.612 61.945 61.300 0.055 0.000 1.431 20 I CB -0.118 37.910 38.000 0.047 0.000 1.087 20 I HN 0.044 nan 8.210 nan 0.000 0.424 21 F N 1.395 121.343 119.950 -0.003 0.000 2.113 21 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 21 F C 2.142 177.943 175.800 0.003 0.000 1.103 21 F CA 1.533 59.533 58.000 0.001 0.000 1.248 21 F CB -0.092 38.910 39.000 0.004 0.000 0.999 21 F HN -0.120 nan 8.300 nan 0.000 0.475 22 L N -0.405 120.942 121.223 0.207 0.000 2.079 22 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 22 L C 2.685 179.554 176.870 -0.002 0.000 1.081 22 L CA 1.911 56.819 54.840 0.114 0.000 0.752 22 L CB -1.395 40.732 42.059 0.113 0.000 0.896 22 L HN 0.255 nan 8.230 nan 0.000 0.433 23 S N -0.069 115.623 115.700 -0.013 0.000 2.341 23 S HA -0.166 4.304 4.470 -0.000 0.000 0.204 23 S C 1.953 176.506 174.600 -0.077 0.000 1.038 23 S CA 1.197 59.376 58.200 -0.034 0.000 1.013 23 S CB -0.195 62.994 63.200 -0.018 0.000 0.994 23 S HN 0.513 nan 8.310 nan 0.000 0.430 24 K N 0.145 120.492 120.400 -0.088 0.000 2.280 24 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 24 K C 1.260 177.748 176.600 -0.186 0.000 1.047 24 K CA 1.175 57.396 56.287 -0.109 0.000 0.942 24 K CB -0.696 31.753 32.500 -0.085 0.000 0.739 24 K HN 0.702 nan 8.250 nan 0.000 0.457 25 G N 1.381 109.992 108.800 -0.315 0.000 2.132 25 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 25 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 25 G C -0.277 174.182 174.900 -0.735 0.000 1.000 25 G CA 0.449 45.219 45.100 -0.549 0.000 0.693 25 G HN 0.480 nan 8.290 nan 0.000 0.515 26 K N -0.151 119.904 120.400 -0.574 0.000 2.495 26 K HA 0.676 4.996 4.320 -0.000 0.000 0.268 26 K C 0.183 176.779 176.600 -0.007 0.000 1.008 26 K CA -0.111 56.000 56.287 -0.292 0.000 0.882 26 K CB 1.344 33.769 32.500 -0.125 0.000 1.443 26 K HN 0.481 nan 8.250 nan 0.000 0.447 27 S N 2.065 117.883 115.700 0.197 0.000 2.513 27 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 27 S C -2.086 172.573 174.600 0.099 0.000 1.254 27 S CA -1.091 57.252 58.200 0.239 0.000 1.053 27 S CB 0.796 64.122 63.200 0.211 0.000 0.958 27 S HN 0.454 nan 8.310 nan 0.000 0.491 28 P HA 0.108 nan 4.420 nan 0.000 0.270 28 P C -0.615 176.695 177.300 0.016 0.000 1.223 28 P CA -0.456 62.662 63.100 0.030 0.000 0.785 28 P CB 0.478 32.190 31.700 0.020 0.000 0.923 29 R N 2.300 122.800 120.500 0.001 0.000 2.484 29 R HA 0.051 4.391 4.340 -0.000 0.000 0.293 29 R C -1.441 174.849 176.300 -0.017 0.000 1.023 29 R CA -1.065 55.032 56.100 -0.006 0.000 1.037 29 R CB -0.517 29.776 30.300 -0.011 0.000 0.951 29 R HN 0.390 nan 8.270 nan 0.000 0.418 30 P HA -0.197 nan 4.420 nan 0.000 0.218 30 P C -0.018 177.248 177.300 -0.056 0.000 1.147 30 P CA 1.479 64.557 63.100 -0.036 0.000 0.827 30 P CB 0.261 31.943 31.700 -0.030 0.000 0.778 31 D N -2.910 117.462 120.400 -0.047 0.000 2.431 31 D HA 0.277 4.917 4.640 -0.000 0.000 0.213 31 D C 0.572 176.840 176.300 -0.054 0.000 1.130 31 D CA 0.021 53.986 54.000 -0.058 0.000 0.834 31 D CB 0.043 40.817 40.800 -0.043 0.000 0.985 31 D HN -0.002 nan 8.370 nan 0.000 0.504 32 A N -0.186 122.607 122.820 -0.045 0.000 2.705 32 A HA 0.315 4.635 4.320 -0.000 0.000 0.294 32 A C 1.351 178.911 177.584 -0.039 0.000 1.039 32 A CA -0.311 51.703 52.037 -0.039 0.000 1.005 32 A CB 0.180 19.163 19.000 -0.027 0.000 1.192 32 A HN -0.004 nan 8.150 nan 0.000 0.513 33 S N -0.558 115.110 115.700 -0.053 0.000 2.406 33 S HA 0.319 4.789 4.470 -0.000 0.000 0.224 33 S C 1.564 176.134 174.600 -0.050 0.000 1.030 33 S CA 1.053 59.223 58.200 -0.050 0.000 0.958 33 S CB 0.098 63.255 63.200 -0.071 0.000 0.811 33 S HN 1.735 nan 8.310 nan 0.000 0.489 34 G N 0.398 109.160 108.800 -0.063 0.000 2.164 34 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.154 34 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.154 34 G C -0.229 174.628 174.900 -0.072 0.000 1.014 34 G CA -0.222 44.844 45.100 -0.056 0.000 0.683 34 G HN 0.399 nan 8.290 nan 0.000 0.500 35 V N 1.085 120.937 119.914 -0.103 0.000 2.531 35 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 35 V C 0.015 176.005 176.094 -0.172 0.000 1.034 35 V CA -1.406 60.815 62.300 -0.132 0.000 0.865 35 V CB 1.930 33.657 31.823 -0.160 0.000 0.995 35 V HN 0.232 nan 8.190 nan 0.000 0.424 36 E N 4.345 124.459 120.200 -0.144 0.000 2.376 36 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 36 E C -0.918 175.545 176.600 -0.228 0.000 1.009 36 E CA 0.184 56.500 56.400 -0.141 0.000 0.902 36 E CB 1.051 30.700 29.700 -0.084 0.000 0.972 36 E HN 0.468 nan 8.360 nan 0.000 0.439 37 L N 2.640 123.715 121.223 -0.247 0.000 2.372 37 L HA 0.223 4.563 4.340 -0.000 0.000 0.274 37 L C 0.616 177.468 176.870 -0.030 0.000 0.988 37 L CA -0.778 53.835 54.840 -0.378 0.000 0.833 37 L CB 1.651 43.343 42.059 -0.613 0.000 1.236 37 L HN 0.438 nan 8.230 nan 0.000 0.410 38 S N 2.765 118.582 115.700 0.196 0.000 2.634 38 S HA 0.340 4.809 4.470 -0.000 0.000 0.261 38 S C -1.490 173.243 174.600 0.222 0.000 1.271 38 S CA -0.983 57.327 58.200 0.183 0.000 0.985 38 S CB 0.545 63.841 63.200 0.160 0.000 0.968 38 S HN 0.553 nan 8.310 nan 0.000 0.568 39 P HA -0.075 nan 4.420 nan 0.000 0.223 39 P C 1.513 178.857 177.300 0.073 0.000 1.144 39 P CA 0.532 63.685 63.100 0.089 0.000 0.783 39 P CB -0.187 31.545 31.700 0.053 0.000 0.771 40 V N -0.944 118.995 119.914 0.042 0.000 2.594 40 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 40 V C 1.846 177.833 176.094 -0.178 0.000 1.069 40 V CA 1.489 63.731 62.300 -0.096 0.000 1.082 40 V CB -1.356 30.344 31.823 -0.206 0.000 0.680 40 V HN -0.103 nan 8.190 nan 0.000 0.469 41 F N 0.032 119.954 119.950 -0.046 0.000 2.771 41 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 41 F C 2.061 177.801 175.800 -0.100 0.000 1.177 41 F CA 0.655 58.612 58.000 -0.072 0.000 1.450 41 F CB 0.055 39.014 39.000 -0.069 0.000 1.114 41 F HN 0.246 nan 8.300 nan 0.000 0.587 42 E N -0.020 120.208 120.200 0.047 0.000 2.498 42 E HA 0.078 4.428 4.350 -0.000 0.000 0.203 42 E C 0.200 176.759 176.600 -0.068 0.000 1.013 42 E CA 0.125 56.514 56.400 -0.019 0.000 0.927 42 E CB -0.011 29.707 29.700 0.029 0.000 1.012 42 E HN 0.472 nan 8.360 nan 0.000 0.482 43 E N 0.550 120.714 120.200 -0.060 0.000 2.343 43 E HA 0.144 4.494 4.350 -0.000 0.000 0.269 43 E C -0.720 175.830 176.600 -0.083 0.000 1.047 43 E CA -0.387 56.011 56.400 -0.002 0.000 0.874 43 E CB 0.650 30.348 29.700 -0.004 0.000 1.033 43 E HN 0.004 nan 8.360 nan 0.000 0.409 44 Y N 2.817 123.101 120.300 -0.027 0.000 2.486 44 Y HA 0.146 4.696 4.550 0.000 0.000 0.348 44 Y C 0.510 176.380 175.900 -0.049 0.000 1.000 44 Y CA -0.038 58.042 58.100 -0.033 0.000 1.253 44 Y CB 0.258 38.704 38.460 -0.023 0.000 1.140 44 Y HN 0.328 nan 8.280 nan 0.000 0.526 45 R N 1.304 121.799 120.500 -0.008 0.000 2.663 45 R HA 0.726 5.066 4.340 -0.000 0.000 0.267 45 R C -0.526 175.721 176.300 -0.088 0.000 1.038 45 R CA -1.197 54.876 56.100 -0.045 0.000 0.886 45 R CB 0.917 31.184 30.300 -0.055 0.000 1.249 45 R HN 0.703 nan 8.270 nan 0.000 0.463 46 G N 0.552 109.282 108.800 -0.116 0.000 2.507 46 G HA2 0.545 4.504 3.960 -0.000 0.000 0.271 46 G HA3 0.545 4.504 3.960 -0.000 0.000 0.271 46 G C -0.230 174.609 174.900 -0.101 0.000 1.189 46 G CA -0.211 44.810 45.100 -0.130 0.000 0.859 46 G HN 0.769 nan 8.290 nan 0.000 0.542 47 V N -2.375 117.440 119.914 -0.166 0.000 3.264 47 V HA 0.796 4.916 4.120 -0.000 0.000 0.294 47 V C -1.488 174.478 176.094 -0.214 0.000 1.429 47 V CA -1.426 60.840 62.300 -0.056 0.000 1.053 47 V CB 1.454 33.244 31.823 -0.055 0.000 1.128 47 V HN 0.600 nan 8.190 nan 0.000 0.452 48 F N 0.100 120.070 119.950 0.034 0.000 2.576 48 F HA 0.864 5.391 4.527 -0.000 0.000 0.313 48 F C -0.227 175.599 175.800 0.043 0.000 1.078 48 F CA -0.978 57.052 58.000 0.050 0.000 0.921 48 F CB 2.490 41.521 39.000 0.052 0.000 1.232 48 F HN 0.435 nan 8.300 nan 0.000 0.459 49 V N 1.726 121.768 119.914 0.215 0.000 2.444 49 V HA 0.548 4.668 4.120 -0.000 0.000 0.294 49 V C -0.540 175.630 176.094 0.127 0.000 1.022 49 V CA -0.545 61.835 62.300 0.132 0.000 0.850 49 V CB 1.768 33.633 31.823 0.069 0.000 0.992 49 V HN 0.821 nan 8.190 nan 0.000 0.426 50 T N 6.482 121.095 114.554 0.100 0.000 2.856 50 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 50 T C -0.557 174.159 174.700 0.026 0.000 1.008 50 T CA -0.431 61.709 62.100 0.066 0.000 0.997 50 T CB 1.368 70.274 68.868 0.063 0.000 0.992 50 T HN 0.363 nan 8.240 nan 0.000 0.454 51 L N 3.162 124.376 121.223 -0.015 0.000 2.381 51 L HA 0.669 5.008 4.340 -0.000 0.000 0.274 51 L C 0.340 177.158 176.870 -0.086 0.000 0.988 51 L CA -0.909 53.902 54.840 -0.047 0.000 0.824 51 L CB 2.103 44.120 42.059 -0.070 0.000 1.263 51 L HN 0.770 nan 8.230 nan 0.000 0.410 52 T N -1.042 113.475 114.554 -0.062 0.000 2.924 52 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 52 T C -0.795 173.867 174.700 -0.062 0.000 1.045 52 T CA -0.801 61.258 62.100 -0.069 0.000 1.015 52 T CB 2.734 71.582 68.868 -0.033 0.000 1.103 52 T HN 0.620 nan 8.240 nan 0.000 0.496 53 E N -0.030 120.132 120.200 -0.064 0.000 2.278 53 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 53 E C 0.627 177.210 176.600 -0.028 0.000 0.890 53 E CA -0.443 55.930 56.400 -0.045 0.000 0.770 53 E CB 0.994 30.660 29.700 -0.058 0.000 1.212 53 E HN 1.276 nan 8.360 nan 0.000 0.415 54 G N 2.765 111.556 108.800 -0.016 0.000 2.258 54 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.274 54 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.274 54 G C 0.874 175.770 174.900 -0.007 0.000 1.021 54 G CA 0.677 45.772 45.100 -0.008 0.000 0.798 54 G HN 1.432 nan 8.290 nan 0.000 0.507 55 G N -2.230 106.564 108.800 -0.010 0.000 2.157 55 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.248 55 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.248 55 G C 0.237 175.133 174.900 -0.007 0.000 0.979 55 G CA 0.584 45.680 45.100 -0.008 0.000 0.650 55 G HN 1.367 nan 8.290 nan 0.000 0.529 56 L N -0.090 121.126 121.223 -0.012 0.000 2.354 56 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 56 L C 0.544 177.392 176.870 -0.036 0.000 1.005 56 L CA -1.480 53.357 54.840 -0.004 0.000 0.819 56 L CB 1.686 43.753 42.059 0.013 0.000 1.311 56 L HN 0.089 nan 8.230 nan 0.000 0.423 57 L N 2.016 123.232 121.223 -0.011 0.000 2.540 57 L HA 0.003 4.343 4.340 -0.000 0.000 0.276 57 L C 0.839 177.501 176.870 -0.347 0.000 1.212 57 L CA 0.801 55.601 54.840 -0.067 0.000 0.893 57 L CB 0.235 42.352 42.059 0.098 0.000 1.138 57 L HN 0.654 nan 8.230 nan 0.000 0.491 58 R N 2.569 122.757 120.500 -0.521 0.000 2.369 58 R HA 0.507 4.847 4.340 -0.000 0.000 0.210 58 R C -0.169 175.458 176.300 -1.122 0.000 0.881 58 R CA 0.473 56.066 56.100 -0.846 0.000 1.031 58 R CB 0.637 30.713 30.300 -0.374 0.000 1.184 58 R HN 0.839 nan 8.270 nan 0.000 0.581 59 G N -1.264 107.186 108.800 -0.582 0.000 2.404 59 G HA2 0.369 4.329 3.960 -0.000 0.000 0.298 59 G HA3 0.369 4.329 3.960 -0.000 0.000 0.298 59 G C -1.847 173.068 174.900 0.026 0.000 1.577 59 G CA -0.178 44.823 45.100 -0.165 0.000 0.847 59 G HN 0.151 nan 8.290 nan 0.000 0.598 60 C N 2.552 121.939 119.300 0.144 0.000 2.924 60 C HA 0.676 5.136 4.460 -0.000 0.000 0.400 60 C C -1.446 173.661 174.990 0.196 0.000 1.032 60 C CA -0.606 58.507 59.018 0.158 0.000 1.236 60 C CB -0.260 27.574 27.740 0.157 0.000 1.660 60 C HN 0.755 nan 8.230 nan 0.000 0.510 61 I N 4.748 125.432 120.570 0.189 0.000 2.769 61 I HA 0.882 5.052 4.170 -0.000 0.000 0.298 61 I C 0.470 176.680 176.117 0.155 0.000 1.128 61 I CA 0.086 61.488 61.300 0.170 0.000 1.031 61 I CB 1.738 39.791 38.000 0.089 0.000 1.235 61 I HN 0.990 nan 8.210 nan 0.000 0.423 62 G N 3.431 112.235 108.800 0.007 0.000 2.608 62 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 62 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 62 G C -1.680 172.905 174.900 -0.525 0.000 1.425 62 G CA -0.597 44.210 45.100 -0.489 0.000 0.787 62 G HN 0.608 nan 8.290 nan 0.000 0.484 63 H N 0.995 119.581 119.070 -0.807 0.000 2.673 63 H HA 0.233 4.789 4.556 -0.000 0.000 0.293 63 H C -1.816 173.211 175.328 -0.500 0.000 1.065 63 H CA -1.628 54.147 56.048 -0.455 0.000 1.236 63 H CB 2.570 32.185 29.762 -0.245 0.000 1.389 63 H HN 0.157 nan 8.280 nan 0.000 0.481 64 P HA -0.143 nan 4.420 nan 0.000 0.217 64 P C -0.262 176.870 177.300 -0.279 0.000 1.150 64 P CA 1.244 64.272 63.100 -0.119 0.000 0.832 64 P CB 0.180 31.872 31.700 -0.013 0.000 0.787 65 Y N -0.492 119.742 120.300 -0.110 0.000 2.335 65 Y HA 0.257 4.807 4.550 -0.000 0.000 0.323 65 Y C -1.455 174.392 175.900 -0.089 0.000 1.224 65 Y CA -2.534 55.489 58.100 -0.128 0.000 1.241 65 Y CB 0.154 38.563 38.460 -0.085 0.000 1.235 65 Y HN -0.087 nan 8.280 nan 0.000 0.492 66 P HA 0.000 nan 4.420 nan 0.000 0.228 66 P C -0.224 177.185 177.300 0.183 0.000 1.748 66 P CA 0.186 63.334 63.100 0.081 0.000 0.909 66 P CB -0.132 31.596 31.700 0.047 0.000 1.882 67 D N -1.121 119.391 120.400 0.186 0.000 2.269 67 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 67 D C 0.071 176.550 176.300 0.298 0.000 0.963 67 D CA 0.437 54.551 54.000 0.190 0.000 0.864 67 D CB 0.174 41.055 40.800 0.135 0.000 0.936 67 D HN 0.112 nan 8.370 nan 0.000 0.505 68 S N -0.605 115.222 115.700 0.211 0.000 2.661 68 S HA 0.416 4.886 4.470 -0.000 0.000 0.285 68 S C -0.216 174.130 174.600 -0.424 0.000 1.138 68 S CA -0.756 57.436 58.200 -0.013 0.000 0.855 68 S CB 1.860 65.036 63.200 -0.039 0.000 1.136 68 S HN 0.368 nan 8.310 nan 0.000 0.484 69 T N -0.257 113.827 114.554 -0.784 0.000 2.856 69 T HA 0.203 4.552 4.350 -0.000 0.000 0.306 69 T C 1.238 175.735 174.700 -0.338 0.000 1.062 69 T CA -0.460 61.205 62.100 -0.726 0.000 1.083 69 T CB 0.099 68.636 68.868 -0.552 0.000 0.984 69 T HN 0.388 nan 8.240 nan 0.000 0.542 70 L N 1.028 122.113 121.223 -0.230 0.000 2.042 70 L HA -0.011 4.329 4.340 -0.000 0.000 0.210 70 L C 2.635 179.485 176.870 -0.032 0.000 1.076 70 L CA 1.957 56.711 54.840 -0.142 0.000 0.749 70 L CB -1.004 40.941 42.059 -0.191 0.000 0.893 70 L HN 0.904 nan 8.230 nan 0.000 0.432 71 K N -0.673 119.752 120.400 0.043 0.000 1.991 71 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 71 K C 1.937 178.509 176.600 -0.048 0.000 1.049 71 K CA 1.782 58.108 56.287 0.065 0.000 0.932 71 K CB -0.132 32.387 32.500 0.032 0.000 0.717 71 K HN 0.401 nan 8.250 nan 0.000 0.441 72 E N 0.380 120.518 120.200 -0.104 0.000 2.058 72 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 72 E C 2.007 178.494 176.600 -0.189 0.000 0.997 72 E CA 1.298 57.626 56.400 -0.119 0.000 0.801 72 E CB -0.414 29.213 29.700 -0.121 0.000 0.746 72 E HN 0.435 nan 8.360 nan 0.000 0.450 73 A N 1.234 123.875 122.820 -0.298 0.000 1.940 73 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 73 A C 2.339 179.694 177.584 -0.381 0.000 1.176 73 A CA 1.209 52.903 52.037 -0.571 0.000 0.631 73 A CB -0.625 18.050 19.000 -0.542 0.000 0.814 73 A HN 0.175 nan 8.150 nan 0.000 0.446 74 I N -0.469 119.993 120.570 -0.180 0.000 2.233 74 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 74 I C 2.340 178.415 176.117 -0.071 0.000 1.093 74 I CA 0.799 62.048 61.300 -0.084 0.000 1.380 74 I CB -0.261 37.747 38.000 0.013 0.000 1.067 74 I HN 0.303 nan 8.210 nan 0.000 0.413 75 L N 0.341 121.522 121.223 -0.069 0.000 1.989 75 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 75 L C 2.305 179.134 176.870 -0.069 0.000 1.071 75 L CA 1.968 56.776 54.840 -0.054 0.000 0.749 75 L CB -0.871 41.165 42.059 -0.039 0.000 0.890 75 L HN 0.305 nan 8.230 nan 0.000 0.431 76 D N -0.224 120.133 120.400 -0.072 0.000 2.097 76 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 76 D C 2.194 178.480 176.300 -0.024 0.000 0.989 76 D CA 1.556 55.533 54.000 -0.037 0.000 0.827 76 D CB 0.148 40.973 40.800 0.041 0.000 0.966 76 D HN 0.081 nan 8.370 nan 0.000 0.456 77 S N -0.501 115.180 115.700 -0.032 0.000 2.402 77 S HA -0.066 4.403 4.470 -0.000 0.000 0.229 77 S C 2.024 176.614 174.600 -0.016 0.000 1.021 77 S CA 0.903 59.104 58.200 0.001 0.000 0.974 77 S CB -0.337 62.845 63.200 -0.029 0.000 0.800 77 S HN 0.475 nan 8.310 nan 0.000 0.484 78 A N 2.128 124.924 122.820 -0.040 0.000 1.898 78 A HA -0.028 4.291 4.320 -0.000 0.000 0.216 78 A C 2.148 179.680 177.584 -0.087 0.000 1.181 78 A CA 1.389 53.403 52.037 -0.038 0.000 0.620 78 A CB -0.793 18.190 19.000 -0.029 0.000 0.819 78 A HN 0.638 nan 8.150 nan 0.000 0.442 79 I N -2.539 117.932 120.570 -0.164 0.000 2.252 79 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 79 I C 2.212 178.169 176.117 -0.266 0.000 1.102 79 I CA 1.961 63.053 61.300 -0.346 0.000 1.385 79 I CB -0.726 36.897 38.000 -0.630 0.000 1.064 79 I HN 0.102 nan 8.210 nan 0.000 0.414 80 S N 1.659 117.265 115.700 -0.157 0.000 2.368 80 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 80 S C 2.333 176.920 174.600 -0.022 0.000 1.030 80 S CA 1.377 59.530 58.200 -0.077 0.000 0.999 80 S CB -0.534 62.650 63.200 -0.026 0.000 0.844 80 S HN 0.676 nan 8.310 nan 0.000 0.459 81 A N 1.232 124.048 122.820 -0.007 0.000 1.972 81 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 81 A C 2.229 179.821 177.584 0.012 0.000 1.169 81 A CA 1.676 53.730 52.037 0.029 0.000 0.635 81 A CB -0.738 18.282 19.000 0.033 0.000 0.810 81 A HN 0.528 nan 8.150 nan 0.000 0.446 82 A N -1.267 121.541 122.820 -0.020 0.000 1.997 82 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 82 A C 2.089 179.681 177.584 0.012 0.000 1.178 82 A CA 1.931 53.962 52.037 -0.010 0.000 0.698 82 A CB -0.344 18.648 19.000 -0.013 0.000 0.842 82 A HN 0.771 nan 8.150 nan 0.000 0.458 83 T N -5.066 109.478 114.554 -0.018 0.000 3.004 83 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 83 T C 1.001 175.716 174.700 0.025 0.000 0.986 83 T CA -0.135 61.975 62.100 0.016 0.000 0.902 83 T CB 0.066 68.936 68.868 0.004 0.000 1.118 83 T HN 0.305 nan 8.240 nan 0.000 0.522 84 R N 1.072 121.581 120.500 0.015 0.000 2.662 84 R HA 0.282 4.622 4.340 -0.000 0.000 0.396 84 R C -0.763 175.572 176.300 0.058 0.000 1.096 84 R CA -0.335 55.782 56.100 0.028 0.000 1.081 84 R CB 0.474 30.774 30.300 -0.001 0.000 1.382 84 R HN 0.184 nan 8.270 nan 0.000 0.580 85 D N 2.241 122.704 120.400 0.104 0.000 2.428 85 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 85 D C -1.326 175.043 176.300 0.114 0.000 1.123 85 D CA -2.263 51.828 54.000 0.151 0.000 0.869 85 D CB 1.500 42.480 40.800 0.299 0.000 1.032 85 D HN 0.007 nan 8.370 nan 0.000 0.506 86 P HA -0.128 nan 4.420 nan 0.000 0.226 86 P C 0.802 178.054 177.300 -0.081 0.000 1.146 86 P CA 0.566 63.665 63.100 -0.002 0.000 0.773 86 P CB 0.347 32.043 31.700 -0.006 0.000 0.772 87 R N -1.754 118.638 120.500 -0.179 0.000 2.275 87 R HA 0.185 4.525 4.340 -0.000 0.000 0.199 87 R C 0.278 176.086 176.300 -0.819 0.000 0.989 87 R CA 0.463 56.242 56.100 -0.534 0.000 1.016 87 R CB -0.076 29.759 30.300 -0.776 0.000 0.918 87 R HN 0.244 nan 8.270 nan 0.000 0.473 88 F N -0.032 119.932 119.950 0.023 0.000 2.643 88 F HA 0.417 4.944 4.527 -0.000 0.000 0.314 88 F C -2.142 173.671 175.800 0.023 0.000 1.096 88 F CA -2.979 55.035 58.000 0.023 0.000 0.953 88 F CB 1.051 40.065 39.000 0.024 0.000 1.345 88 F HN -0.246 nan 8.300 nan 0.000 0.468 89 P HA 0.213 nan 4.420 nan 0.000 0.276 89 P C -0.684 176.695 177.300 0.131 0.000 1.252 89 P CA -0.336 62.845 63.100 0.135 0.000 0.802 89 P CB 0.711 32.473 31.700 0.104 0.000 1.035 90 T N 0.427 115.039 114.554 0.097 0.000 2.940 90 T HA 0.169 4.519 4.350 -0.000 0.000 0.309 90 T C 0.617 175.359 174.700 0.070 0.000 1.056 90 T CA -0.370 61.781 62.100 0.086 0.000 1.137 90 T CB -0.045 68.875 68.868 0.087 0.000 0.976 90 T HN 0.344 nan 8.240 nan 0.000 0.547 91 V N 0.964 120.911 119.914 0.055 0.000 2.715 91 V HA 0.378 4.498 4.120 -0.000 0.000 0.299 91 V C 0.406 176.528 176.094 0.047 0.000 1.054 91 V CA -0.781 61.540 62.300 0.036 0.000 1.077 91 V CB 0.570 32.402 31.823 0.015 0.000 0.972 91 V HN 0.647 nan 8.190 nan 0.000 0.484 92 E N 2.852 123.074 120.200 0.036 0.000 2.318 92 E HA 0.242 4.592 4.350 -0.000 0.000 0.265 92 E C 0.911 177.530 176.600 0.032 0.000 1.069 92 E CA -0.423 55.998 56.400 0.035 0.000 0.893 92 E CB 1.390 31.107 29.700 0.027 0.000 1.076 92 E HN 0.789 nan 8.360 nan 0.000 0.414 93 Q N 0.668 120.486 119.800 0.031 0.000 2.096 93 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 93 Q C 1.073 177.084 176.000 0.018 0.000 0.982 93 Q CA 2.022 57.841 55.803 0.026 0.000 0.850 93 Q CB -0.061 28.689 28.738 0.020 0.000 0.901 93 Q HN 0.503 nan 8.270 nan 0.000 0.422 94 D N -0.028 120.381 120.400 0.015 0.000 2.348 94 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 94 D C 0.283 176.589 176.300 0.009 0.000 0.970 94 D CA 0.431 54.437 54.000 0.011 0.000 0.889 94 D CB -0.042 40.764 40.800 0.010 0.000 0.912 94 D HN 0.214 nan 8.370 nan 0.000 0.524 98 N N 1.005 119.704 118.700 -0.001 0.000 2.200 98 N HA 0.366 5.106 4.740 -0.000 0.000 0.224 98 N C -0.905 174.600 175.510 -0.009 0.000 1.179 98 N CA -0.223 52.825 53.050 -0.003 0.000 0.877 98 N CB 0.875 39.360 38.487 -0.003 0.000 1.072 98 N HN 0.087 nan 8.380 nan 0.000 0.519 99 I N 1.381 121.946 120.570 -0.009 0.000 2.569 99 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 99 I C -0.909 175.204 176.117 -0.007 0.000 1.028 99 I CA -0.866 60.425 61.300 -0.016 0.000 1.082 99 I CB 2.119 40.105 38.000 -0.023 0.000 1.264 99 I HN -0.201 nan 8.210 nan 0.000 0.429 100 L N 5.943 127.161 121.223 -0.009 0.000 2.309 100 L HA 0.524 4.863 4.340 -0.000 0.000 0.282 100 L C -0.178 176.696 176.870 0.007 0.000 1.036 100 L CA -0.726 54.116 54.840 0.003 0.000 0.806 100 L CB 1.546 43.608 42.059 0.006 0.000 1.220 100 L HN 0.217 nan 8.230 nan 0.000 0.429 101 V N 3.030 122.956 119.914 0.020 0.000 2.472 101 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 101 V C 0.023 176.147 176.094 0.051 0.000 1.037 101 V CA -0.719 61.599 62.300 0.031 0.000 0.908 101 V CB 1.955 33.797 31.823 0.032 0.000 0.985 101 V HN 0.733 nan 8.190 nan 0.000 0.454 102 E N 2.858 123.093 120.200 0.059 0.000 2.248 102 E HA 0.697 5.047 4.350 -0.000 0.000 0.267 102 E C -1.663 174.999 176.600 0.103 0.000 0.877 102 E CA -0.665 55.783 56.400 0.080 0.000 0.759 102 E CB 2.794 32.530 29.700 0.060 0.000 1.182 102 E HN 0.416 nan 8.360 nan 0.000 0.418 103 V N 2.183 122.179 119.914 0.136 0.000 2.525 103 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 103 V C -0.485 175.709 176.094 0.167 0.000 1.034 103 V CA -0.739 61.655 62.300 0.157 0.000 0.863 103 V CB 2.014 33.938 31.823 0.167 0.000 0.999 103 V HN 0.693 nan 8.190 nan 0.000 0.423 104 T N 6.383 121.040 114.554 0.171 0.000 2.743 104 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 104 T C -0.343 174.465 174.700 0.180 0.000 0.972 104 T CA -0.070 62.123 62.100 0.155 0.000 0.967 104 T CB 0.648 69.609 68.868 0.154 0.000 0.926 104 T HN 0.335 nan 8.240 nan 0.000 0.459 105 I N 3.910 124.562 120.570 0.138 0.000 2.377 105 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 105 I C -0.129 176.047 176.117 0.100 0.000 0.987 105 I CA -0.505 60.857 61.300 0.103 0.000 1.185 105 I CB 1.250 39.302 38.000 0.087 0.000 1.341 105 I HN 0.403 nan 8.210 nan 0.000 0.455 106 L N 4.642 125.914 121.223 0.081 0.000 2.334 106 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 106 L C 0.658 177.563 176.870 0.060 0.000 1.036 106 L CA -0.813 54.089 54.840 0.103 0.000 0.807 106 L CB 1.577 43.636 42.059 -0.000 0.000 1.231 106 L HN 0.669 nan 8.230 nan 0.000 0.438 107 T N -1.072 113.559 114.554 0.128 0.000 2.849 107 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 107 T C -0.022 174.721 174.700 0.072 0.000 1.004 107 T CA -0.864 61.293 62.100 0.096 0.000 1.021 107 T CB 0.697 69.645 68.868 0.133 0.000 1.013 107 T HN 0.537 nan 8.240 nan 0.000 0.527 108 Q N 1.758 121.593 119.800 0.058 0.000 2.300 108 Q HA 0.222 4.562 4.340 -0.000 0.000 0.280 108 Q C -2.315 173.744 176.000 0.099 0.000 1.033 108 Q CA -1.344 54.492 55.803 0.055 0.000 0.903 108 Q CB -0.298 28.478 28.738 0.063 0.000 1.195 108 Q HN 0.474 nan 8.270 nan 0.000 0.386 109 P HA -0.088 nan 4.420 nan 0.000 0.267 109 P C -1.058 176.383 177.300 0.235 0.000 1.205 109 P CA 0.180 63.395 63.100 0.192 0.000 0.765 109 P CB 0.424 32.194 31.700 0.116 0.000 0.828 110 E N 1.995 122.331 120.200 0.227 0.000 2.187 110 E HA 0.317 4.667 4.350 -0.000 0.000 0.268 110 E C -0.669 175.982 176.600 0.085 0.000 0.896 110 E CA -1.308 55.193 56.400 0.168 0.000 0.766 110 E CB 1.386 31.132 29.700 0.076 0.000 1.142 110 E HN 0.145 nan 8.360 nan 0.000 0.408 111 K N 4.496 124.872 120.400 -0.039 0.000 2.451 111 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 111 K C -0.445 175.996 176.600 -0.265 0.000 1.020 111 K CA -0.231 55.759 56.287 -0.495 0.000 1.008 111 K CB 0.425 32.576 32.500 -0.581 0.000 0.917 111 K HN 0.597 nan 8.250 nan 0.000 0.478 112 I N 5.092 125.498 120.570 -0.274 0.000 2.308 112 I HA 0.014 4.184 4.170 -0.000 0.000 0.293 112 I C -0.023 176.012 176.117 -0.136 0.000 1.078 112 I CA -0.398 60.806 61.300 -0.160 0.000 1.292 112 I CB 0.595 38.511 38.000 -0.140 0.000 1.423 112 I HN 0.543 nan 8.210 nan 0.000 0.493 113 N N 7.542 126.186 118.700 -0.093 0.000 2.868 113 N HA 0.459 5.199 4.740 -0.000 0.000 0.252 113 N C -0.474 175.015 175.510 -0.035 0.000 1.130 113 N CA -0.023 52.987 53.050 -0.067 0.000 1.026 113 N CB 1.178 39.633 38.487 -0.053 0.000 1.335 113 N HN 0.644 nan 8.380 nan 0.000 0.516 114 A N 0.409 123.213 122.820 -0.026 0.000 2.587 114 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 114 A C 0.075 177.671 177.584 0.020 0.000 1.087 114 A CA -0.730 51.308 52.037 0.001 0.000 0.692 114 A CB 0.937 19.942 19.000 0.008 0.000 1.291 114 A HN 0.340 nan 8.150 nan 0.000 0.407 115 S N 0.968 116.688 115.700 0.032 0.000 2.593 115 S HA 0.417 4.887 4.470 -0.000 0.000 0.269 115 S C -1.959 172.696 174.600 0.091 0.000 1.334 115 S CA -0.595 57.632 58.200 0.045 0.000 1.015 115 S CB 0.546 63.765 63.200 0.033 0.000 0.912 115 S HN 0.366 nan 8.310 nan 0.000 0.541 116 P HA -0.071 nan 4.420 nan 0.000 0.217 116 P C 0.979 178.422 177.300 0.239 0.000 1.148 116 P CA 1.138 64.362 63.100 0.207 0.000 0.828 116 P CB 0.039 31.770 31.700 0.052 0.000 0.783 117 K N -0.398 120.077 120.400 0.125 0.000 2.283 117 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 117 K C 1.742 178.412 176.600 0.117 0.000 1.048 117 K CA 1.250 57.604 56.287 0.112 0.000 0.948 117 K CB -0.394 32.142 32.500 0.059 0.000 0.742 117 K HN 0.315 nan 8.250 nan 0.000 0.458 118 E N -0.660 119.603 120.200 0.105 0.000 2.340 118 E HA 0.086 4.436 4.350 -0.000 0.000 0.198 118 E C 1.673 178.316 176.600 0.070 0.000 0.961 118 E CA -0.096 56.348 56.400 0.075 0.000 0.905 118 E CB 0.078 29.806 29.700 0.048 0.000 0.884 118 E HN 0.075 nan 8.360 nan 0.000 0.491 119 L N 1.506 122.788 121.223 0.098 0.000 1.991 119 L HA -0.225 4.115 4.340 -0.000 0.000 0.221 119 L C -0.594 176.246 176.870 -0.050 0.000 1.079 119 L CA 2.029 56.888 54.840 0.032 0.000 0.778 119 L CB -1.301 40.804 42.059 0.075 0.000 0.893 119 L HN 0.122 nan 8.230 nan 0.000 0.437 120 P HA -0.167 nan 4.420 nan 0.000 0.216 120 P C 0.875 178.161 177.300 -0.023 0.000 1.150 120 P CA 1.483 64.523 63.100 -0.099 0.000 0.843 120 P CB -0.034 31.643 31.700 -0.038 0.000 0.787 121 D N -0.906 119.501 120.400 0.012 0.000 2.219 121 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 121 D C 1.541 177.857 176.300 0.026 0.000 0.970 121 D CA 1.034 55.046 54.000 0.021 0.000 0.851 121 D CB -0.302 40.515 40.800 0.029 0.000 0.943 121 D HN 0.258 nan 8.370 nan 0.000 0.488 122 K N 0.011 120.426 120.400 0.026 0.000 2.426 122 K HA 0.106 4.426 4.320 -0.000 0.000 0.193 122 K C 0.002 176.663 176.600 0.102 0.000 1.028 122 K CA 0.042 56.358 56.287 0.049 0.000 1.047 122 K CB 1.182 33.695 32.500 0.023 0.000 0.821 122 K HN -0.053 nan 8.250 nan 0.000 0.513 123 V N 2.671 122.631 119.914 0.076 0.000 2.364 123 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 123 V C -0.221 175.955 176.094 0.136 0.000 1.036 123 V CA -0.485 61.911 62.300 0.159 0.000 0.880 123 V CB 1.127 32.976 31.823 0.044 0.000 0.991 123 V HN 0.120 nan 8.190 nan 0.000 0.460 124 E N 5.160 125.444 120.200 0.140 0.000 2.046 124 E HA 0.336 4.686 4.350 -0.000 0.000 0.279 124 E C -0.517 176.030 176.600 -0.088 0.000 0.989 124 E CA -0.606 55.739 56.400 -0.092 0.000 0.798 124 E CB 1.157 30.657 29.700 -0.333 0.000 1.086 124 E HN 0.465 nan 8.360 nan 0.000 0.399 125 I N 2.499 123.034 120.570 -0.058 0.000 2.587 125 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 125 I C 1.498 177.534 176.117 -0.135 0.000 1.134 125 I CA 1.030 62.237 61.300 -0.154 0.000 1.410 125 I CB 0.041 37.938 38.000 -0.172 0.000 1.392 125 I HN 0.948 nan 8.210 nan 0.000 0.545 126 G N 5.718 114.371 108.800 -0.245 0.000 2.218 126 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 126 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 126 G C 0.989 175.853 174.900 -0.059 0.000 0.994 126 G CA 0.396 45.415 45.100 -0.136 0.000 0.637 126 G HN 0.608 nan 8.290 nan 0.000 0.505 127 K N -0.290 120.042 120.400 -0.113 0.000 2.412 127 K HA 0.261 4.580 4.320 -0.000 0.000 0.201 127 K C 0.559 177.106 176.600 -0.088 0.000 1.275 127 K CA -0.092 56.114 56.287 -0.134 0.000 0.910 127 K CB 0.421 32.768 32.500 -0.255 0.000 1.346 127 K HN 0.512 nan 8.250 nan 0.000 0.490 128 H N -0.308 118.706 119.070 -0.092 0.000 2.525 128 H HA 0.339 4.895 4.556 -0.000 0.000 0.339 128 H C -0.189 175.021 175.328 -0.198 0.000 1.109 128 H CA -0.695 55.263 56.048 -0.150 0.000 1.352 128 H CB 1.683 31.396 29.762 -0.081 0.000 1.461 128 H HN 0.342 nan 8.280 nan 0.000 0.533 129 G N 2.096 110.581 108.800 -0.526 0.000 2.454 129 G HA2 0.562 4.522 3.960 -0.000 0.000 0.329 129 G HA3 0.562 4.522 3.960 -0.000 0.000 0.329 129 G C -1.129 173.259 174.900 -0.854 0.000 1.177 129 G CA -0.658 43.911 45.100 -0.884 0.000 0.951 129 G HN 0.425 nan 8.290 nan 0.000 0.485 130 L N 0.279 121.204 121.223 -0.498 0.000 2.354 130 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 130 L C -0.664 176.203 176.870 -0.004 0.000 1.008 130 L CA -0.863 53.801 54.840 -0.293 0.000 0.819 130 L CB 2.546 44.277 42.059 -0.547 0.000 1.339 130 L HN 0.288 nan 8.230 nan 0.000 0.420 131 I N 1.913 122.549 120.570 0.109 0.000 2.499 131 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 131 I C -0.935 175.287 176.117 0.175 0.000 1.048 131 I CA -0.735 60.659 61.300 0.156 0.000 1.062 131 I CB 2.486 40.595 38.000 0.180 0.000 1.238 131 I HN 0.164 nan 8.210 nan 0.000 0.426 132 V N 6.118 126.112 119.914 0.134 0.000 2.513 132 V HA 0.512 4.632 4.120 -0.000 0.000 0.299 132 V C -0.308 175.877 176.094 0.152 0.000 1.035 132 V CA -0.651 61.738 62.300 0.148 0.000 0.889 132 V CB 2.100 33.979 31.823 0.093 0.000 0.988 132 V HN 0.638 nan 8.190 nan 0.000 0.440 133 K N 3.350 123.859 120.400 0.181 0.000 2.468 133 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 133 K C -1.203 175.453 176.600 0.095 0.000 0.932 133 K CA -0.594 55.765 56.287 0.120 0.000 0.794 133 K CB 1.907 34.472 32.500 0.109 0.000 1.241 133 K HN 0.719 nan 8.250 nan 0.000 0.428 134 Q N 3.224 123.046 119.800 0.037 0.000 3.550 134 Q HA 0.299 4.639 4.340 -0.000 0.000 0.206 134 Q C -0.269 175.702 176.000 -0.048 0.000 0.891 134 Q CA 0.319 56.127 55.803 0.008 0.000 0.737 134 Q CB 0.958 29.713 28.738 0.029 0.000 1.417 134 Q HN 1.000 nan 8.270 nan 0.000 0.460 135 G N 1.639 110.355 108.800 -0.140 0.000 2.742 135 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.255 135 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.255 135 G C -0.275 174.342 174.900 -0.471 0.000 1.322 135 G CA 0.338 45.228 45.100 -0.349 0.000 0.967 135 G HN 0.481 nan 8.290 nan 0.000 0.556 136 Y N 0.856 121.153 120.300 -0.005 0.000 2.449 136 Y HA 0.442 4.992 4.550 -0.000 0.000 0.254 136 Y C 2.054 177.941 175.900 -0.022 0.000 1.140 136 Y CA -0.217 57.871 58.100 -0.020 0.000 1.272 136 Y CB 0.092 38.540 38.460 -0.021 0.000 1.114 136 Y HN 0.517 nan 8.280 nan 0.000 0.525 137 C N 1.825 121.177 119.300 0.086 0.000 2.514 137 C HA 0.456 4.916 4.460 -0.000 0.000 0.392 137 C C 0.218 175.232 174.990 0.039 0.000 1.294 137 C CA -0.268 58.788 59.018 0.063 0.000 1.957 137 C CB -0.492 27.285 27.740 0.062 0.000 2.541 137 C HN 0.407 nan 8.230 nan 0.000 0.569 138 Q N 1.316 121.140 119.800 0.040 0.000 2.309 138 Q HA 0.613 4.952 4.340 -0.000 0.000 0.273 138 Q C -0.852 175.222 176.000 0.123 0.000 1.040 138 Q CA -0.226 55.611 55.803 0.057 0.000 0.834 138 Q CB 2.201 30.926 28.738 -0.022 0.000 1.345 138 Q HN 0.953 nan 8.270 nan 0.000 0.414 139 G N 1.915 110.823 108.800 0.181 0.000 2.733 139 G HA2 0.629 4.589 3.960 -0.000 0.000 0.297 139 G HA3 0.629 4.589 3.960 -0.000 0.000 0.297 139 G C -2.060 172.947 174.900 0.179 0.000 1.422 139 G CA -0.505 44.717 45.100 0.204 0.000 0.942 139 G HN 0.560 nan 8.290 nan 0.000 0.510 140 L N 0.036 121.336 121.223 0.129 0.000 2.393 140 L HA 0.927 5.267 4.340 -0.000 0.000 0.260 140 L C -1.574 175.314 176.870 0.030 0.000 1.002 140 L CA -1.285 53.564 54.840 0.014 0.000 0.818 140 L CB 1.810 43.729 42.059 -0.233 0.000 1.369 140 L HN 0.464 nan 8.230 nan 0.000 0.412 141 L N 3.427 124.671 121.223 0.035 0.000 2.410 141 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 141 L C -0.473 176.508 176.870 0.187 0.000 0.983 141 L CA -0.708 54.189 54.840 0.094 0.000 0.822 141 L CB 2.077 44.182 42.059 0.076 0.000 1.285 141 L HN 0.663 nan 8.230 nan 0.000 0.409 142 L N 3.652 124.989 121.223 0.190 0.000 2.473 142 L HA 0.114 4.454 4.340 -0.000 0.000 0.268 142 L C -1.294 175.641 176.870 0.108 0.000 1.215 142 L CA -1.298 53.651 54.840 0.182 0.000 0.823 142 L CB 0.397 42.501 42.059 0.074 0.000 1.099 142 L HN 0.399 nan 8.230 nan 0.000 0.483 143 P HA -0.233 nan 4.420 nan 0.000 0.216 143 P C 1.156 178.352 177.300 -0.172 0.000 1.150 143 P CA 1.100 64.152 63.100 -0.080 0.000 0.843 143 P CB 0.019 31.672 31.700 -0.077 0.000 0.787 144 Q N -0.593 119.106 119.800 -0.169 0.000 2.369 144 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 144 Q C 1.781 177.594 176.000 -0.312 0.000 0.963 144 Q CA 1.136 56.782 55.803 -0.261 0.000 0.894 144 Q CB -1.370 27.200 28.738 -0.281 0.000 0.965 144 Q HN 0.124 nan 8.270 nan 0.000 0.475 145 V N 2.278 122.046 119.914 -0.243 0.000 2.255 145 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 145 V C 2.696 178.540 176.094 -0.416 0.000 1.051 145 V CA 2.213 64.373 62.300 -0.234 0.000 1.018 145 V CB -1.240 30.567 31.823 -0.027 0.000 0.641 145 V HN 0.518 nan 8.190 nan 0.000 0.445 146 A N 1.000 123.349 122.820 -0.785 0.000 1.865 146 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 146 A C 0.868 178.093 177.584 -0.598 0.000 1.191 146 A CA 2.189 53.681 52.037 -0.908 0.000 0.623 146 A CB -1.945 16.119 19.000 -1.559 0.000 0.826 146 A HN 0.602 nan 8.150 nan 0.000 0.444 147 P HA -0.105 nan 4.420 nan 0.000 0.220 147 P C 0.886 177.988 177.300 -0.330 0.000 1.152 147 P CA 1.207 63.917 63.100 -0.650 0.000 0.812 147 P CB -0.092 31.086 31.700 -0.870 0.000 0.792 148 E N -0.471 119.528 120.200 -0.335 0.000 2.358 148 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 148 E C 0.882 177.486 176.600 0.006 0.000 1.010 148 E CA 0.404 56.668 56.400 -0.226 0.000 0.856 148 E CB -0.131 29.316 29.700 -0.422 0.000 0.795 148 E HN 0.324 nan 8.360 nan 0.000 0.504 149 N N 1.463 120.095 118.700 -0.114 0.000 2.351 149 N HA 0.023 4.763 4.740 -0.000 0.000 0.254 149 N C -0.797 174.653 175.510 -0.100 0.000 1.241 149 N CA -0.022 52.978 53.050 -0.084 0.000 0.883 149 N CB 0.692 39.110 38.487 -0.115 0.000 1.202 149 N HN 0.036 nan 8.380 nan 0.000 0.512 153 S N -0.701 114.993 115.700 -0.009 0.000 2.359 153 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 153 S C 1.936 176.484 174.600 -0.087 0.000 1.035 153 S CA 1.323 59.511 58.200 -0.021 0.000 1.018 153 S CB -0.608 62.568 63.200 -0.041 0.000 0.876 153 S HN 0.481 nan 8.310 nan 0.000 0.448 154 I N 2.000 122.537 120.570 -0.055 0.000 2.127 154 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 154 I C 2.117 178.260 176.117 0.044 0.000 1.075 154 I CA 1.275 62.554 61.300 -0.035 0.000 1.334 154 I CB -0.577 37.505 38.000 0.137 0.000 1.040 154 I HN 0.205 nan 8.210 nan 0.000 0.405 155 D N 0.770 121.241 120.400 0.118 0.000 2.104 155 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 155 D C 2.049 178.536 176.300 0.312 0.000 0.994 155 D CA 1.424 55.565 54.000 0.235 0.000 0.830 155 D CB -0.487 40.405 40.800 0.154 0.000 0.959 155 D HN 0.200 nan 8.370 nan 0.000 0.452 156 F N 1.473 121.397 119.950 -0.044 0.000 2.126 156 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 156 F C 2.321 178.062 175.800 -0.097 0.000 1.096 156 F CA 0.733 58.684 58.000 -0.082 0.000 1.255 156 F CB -0.643 38.275 39.000 -0.137 0.000 0.997 156 F HN -0.104 nan 8.300 nan 0.000 0.479 157 L N -1.193 119.902 121.223 -0.213 0.000 2.017 157 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 157 L C 2.500 179.244 176.870 -0.211 0.000 1.073 157 L CA 1.503 56.038 54.840 -0.509 0.000 0.745 157 L CB -0.981 40.295 42.059 -1.305 0.000 0.894 157 L HN -0.032 nan 8.230 nan 0.000 0.432 158 S N -1.349 114.364 115.700 0.023 0.000 2.368 158 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 158 S C 1.877 176.546 174.600 0.116 0.000 1.030 158 S CA 1.221 59.566 58.200 0.242 0.000 0.999 158 S CB -0.383 62.982 63.200 0.275 0.000 0.844 158 S HN 0.469 nan 8.310 nan 0.000 0.459 159 H N 1.023 120.139 119.070 0.076 0.000 2.389 159 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 159 H C 2.358 177.698 175.328 0.020 0.000 1.081 159 H CA 1.737 57.828 56.048 0.071 0.000 1.345 159 H CB -0.462 29.370 29.762 0.117 0.000 1.393 159 H HN 0.275 nan 8.280 nan 0.000 0.520 160 T N 0.036 114.615 114.554 0.042 0.000 2.867 160 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 160 T C 1.449 176.163 174.700 0.023 0.000 1.057 160 T CA 0.576 62.646 62.100 -0.050 0.000 1.136 160 T CB -0.371 68.349 68.868 -0.246 0.000 0.874 160 T HN 0.279 nan 8.240 nan 0.000 0.466 164 A N 0.761 123.628 122.820 0.079 0.000 2.235 164 A HA 0.459 4.779 4.320 -0.000 0.000 0.208 164 A C 1.449 179.072 177.584 0.066 0.000 1.172 164 A CA 1.165 53.251 52.037 0.082 0.000 0.786 164 A CB -0.684 18.366 19.000 0.083 0.000 0.804 164 A HN 1.001 nan 8.150 nan 0.000 0.479 165 G N -1.661 107.174 108.800 0.058 0.000 2.157 165 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 165 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 165 G C 0.086 175.012 174.900 0.043 0.000 0.979 165 G CA 0.443 45.571 45.100 0.047 0.000 0.650 165 G HN 0.455 nan 8.290 nan 0.000 0.529 166 L N 0.276 121.527 121.223 0.048 0.000 2.376 166 L HA 0.743 5.083 4.340 -0.000 0.000 0.267 166 L C 1.309 178.202 176.870 0.038 0.000 1.035 166 L CA -0.612 54.254 54.840 0.044 0.000 0.800 166 L CB 1.381 43.473 42.059 0.055 0.000 1.290 166 L HN 0.176 nan 8.230 nan 0.000 0.462 167 S N 0.041 115.759 115.700 0.029 0.000 2.568 167 S HA 0.128 4.598 4.470 -0.000 0.000 0.282 167 S C -1.711 172.911 174.600 0.037 0.000 1.338 167 S CA -0.907 57.304 58.200 0.018 0.000 1.045 167 S CB 0.838 64.037 63.200 -0.001 0.000 0.873 167 S HN 0.348 nan 8.310 nan 0.000 0.516 168 P HA -0.074 nan 4.420 nan 0.000 0.219 168 P C 0.530 177.901 177.300 0.119 0.000 1.146 168 P CA 0.970 64.118 63.100 0.080 0.000 0.808 168 P CB -0.026 31.694 31.700 0.034 0.000 0.779 169 D N -1.229 119.159 120.400 -0.020 0.000 2.325 169 D HA 0.106 4.746 4.640 -0.000 0.000 0.225 169 D C 1.467 177.622 176.300 -0.242 0.000 1.096 169 D CA -0.005 53.864 54.000 -0.219 0.000 0.844 169 D CB -0.618 40.054 40.800 -0.214 0.000 0.925 169 D HN 0.010 nan 8.370 nan 0.000 0.513 170 A N 1.269 124.063 122.820 -0.043 0.000 1.978 170 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 170 A C 2.036 179.640 177.584 0.033 0.000 1.170 170 A CA 1.428 53.466 52.037 0.003 0.000 0.636 170 A CB -1.399 17.642 19.000 0.069 0.000 0.810 170 A HN 0.639 nan 8.150 nan 0.000 0.448 171 W N -0.225 121.073 121.300 -0.003 0.000 2.436 171 W HA -0.019 4.641 4.660 -0.000 0.000 0.284 171 W C 1.188 177.703 176.519 -0.006 0.000 1.225 171 W CA 1.257 58.598 57.345 -0.006 0.000 1.271 171 W CB -1.143 28.313 29.460 -0.006 0.000 1.114 171 W HN 0.105 nan 8.180 nan 0.000 0.559 172 V N 2.221 121.678 119.914 -0.762 0.000 2.626 172 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 172 V C 2.218 178.135 176.094 -0.294 0.000 1.067 172 V CA 1.921 63.779 62.300 -0.736 0.000 1.081 172 V CB -0.795 30.482 31.823 -0.909 0.000 0.686 172 V HN 0.120 nan 8.190 nan 0.000 0.468 173 K N 0.017 120.295 120.400 -0.203 0.000 2.444 173 K HA 0.301 4.621 4.320 -0.000 0.000 0.193 173 K C 1.313 177.886 176.600 -0.045 0.000 1.024 173 K CA 0.685 56.908 56.287 -0.106 0.000 1.077 173 K CB 0.548 32.995 32.500 -0.089 0.000 0.833 173 K HN 0.537 nan 8.250 nan 0.000 0.517 174 G N 1.030 109.823 108.800 -0.012 0.000 2.143 174 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.175 174 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.175 174 G C 0.099 175.019 174.900 0.034 0.000 1.004 174 G CA -0.192 44.917 45.100 0.016 0.000 0.671 174 G HN 0.380 nan 8.290 nan 0.000 0.512 175 A N 0.262 123.119 122.820 0.061 0.000 2.462 175 A HA 0.559 4.879 4.320 -0.000 0.000 0.243 175 A C 0.625 178.255 177.584 0.077 0.000 1.076 175 A CA 0.193 52.274 52.037 0.073 0.000 0.773 175 A CB 0.254 19.314 19.000 0.101 0.000 1.010 175 A HN 0.495 nan 8.150 nan 0.000 0.493 176 E N 0.538 120.781 120.200 0.071 0.000 2.376 176 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 176 E C -0.919 175.719 176.600 0.063 0.000 1.009 176 E CA 0.093 56.515 56.400 0.037 0.000 0.902 176 E CB 0.782 30.559 29.700 0.129 0.000 0.972 176 E HN 0.335 nan 8.360 nan 0.000 0.439 177 V N 4.608 124.467 119.914 -0.092 0.000 2.444 177 V HA 0.259 4.379 4.120 -0.000 0.000 0.294 177 V C -1.153 174.828 176.094 -0.189 0.000 1.022 177 V CA -0.778 61.495 62.300 -0.045 0.000 0.850 177 V CB 0.563 32.351 31.823 -0.059 0.000 0.992 177 V HN 0.520 nan 8.190 nan 0.000 0.426 178 Y N 3.358 123.645 120.300 -0.022 0.000 2.393 178 Y HA 0.663 5.213 4.550 -0.000 0.000 0.341 178 Y C 0.501 176.381 175.900 -0.033 0.000 0.988 178 Y CA -0.807 57.289 58.100 -0.007 0.000 1.078 178 Y CB 1.791 40.282 38.460 0.052 0.000 1.203 178 Y HN 0.836 nan 8.280 nan 0.000 0.453 179 C N 2.661 121.977 119.300 0.027 0.000 2.562 179 C HA 0.983 5.443 4.460 -0.000 0.000 0.332 179 C C -0.784 174.222 174.990 0.026 0.000 1.201 179 C CA -1.213 57.701 59.018 -0.173 0.000 1.803 179 C CB 0.110 27.464 27.740 -0.644 0.000 2.328 179 C HN 0.790 nan 8.230 nan 0.000 0.500 180 F N -0.996 118.923 119.950 -0.051 0.000 2.686 180 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 180 F C -0.784 175.084 175.800 0.113 0.000 1.128 180 F CA -0.866 57.154 58.000 0.032 0.000 0.946 180 F CB 0.881 39.899 39.000 0.029 0.000 1.336 180 F HN 0.690 nan 8.300 nan 0.000 0.457 181 E N 0.023 120.409 120.200 0.311 0.000 2.370 181 E HA 0.807 5.157 4.350 -0.000 0.000 0.259 181 E C -0.855 175.894 176.600 0.248 0.000 0.947 181 E CA -1.553 54.964 56.400 0.195 0.000 0.809 181 E CB 2.380 32.161 29.700 0.135 0.000 1.300 181 E HN 1.018 nan 8.360 nan 0.000 0.419 182 G N -0.033 108.844 108.800 0.129 0.000 2.684 182 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 182 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 182 G C -1.840 173.060 174.900 0.000 0.000 1.425 182 G CA -0.643 44.521 45.100 0.107 0.000 0.822 182 G HN 0.419 nan 8.290 nan 0.000 0.482 183 Q N -0.727 119.055 119.800 -0.031 0.000 2.391 183 Q HA 0.665 5.005 4.340 -0.000 0.000 0.279 183 Q C -1.726 174.159 176.000 -0.191 0.000 1.028 183 Q CA -0.953 54.748 55.803 -0.171 0.000 0.836 183 Q CB 2.318 30.920 28.738 -0.228 0.000 1.414 183 Q HN 0.487 nan 8.270 nan 0.000 0.397 184 I N 1.559 121.942 120.570 -0.312 0.000 2.474 184 I HA 0.512 4.682 4.170 -0.000 0.000 0.294 184 I C -1.235 174.635 176.117 -0.411 0.000 1.005 184 I CA -0.871 60.301 61.300 -0.213 0.000 1.113 184 I CB 1.274 39.216 38.000 -0.097 0.000 1.289 184 I HN 0.513 nan 8.210 nan 0.000 0.436 185 F N 5.327 125.292 119.950 0.025 0.000 2.467 185 F HA 0.521 5.048 4.527 -0.000 0.000 0.336 185 F C -0.055 175.762 175.800 0.028 0.000 1.123 185 F CA -0.674 57.340 58.000 0.023 0.000 0.964 185 F CB 1.758 40.775 39.000 0.028 0.000 1.136 185 F HN 0.322 nan 8.300 nan 0.000 0.447 186 K N 1.597 122.105 120.400 0.181 0.000 2.469 186 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 186 K C -1.208 175.449 176.600 0.095 0.000 0.939 186 K CA -1.003 55.352 56.287 0.114 0.000 0.812 186 K CB 2.205 34.743 32.500 0.064 0.000 1.301 186 K HN 0.489 nan 8.250 nan 0.000 0.433 187 E N 1.706 121.948 120.200 0.070 0.000 2.344 187 E HA -0.012 4.338 4.350 -0.000 0.000 0.270 187 E C 0.201 176.825 176.600 0.040 0.000 1.021 187 E CA -0.066 56.364 56.400 0.051 0.000 0.887 187 E CB 1.347 31.069 29.700 0.037 0.000 0.997 187 E HN 0.550 nan 8.360 nan 0.000 0.429 188 K N 2.450 122.872 120.400 0.037 0.000 2.243 188 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 188 K C 0.031 176.643 176.600 0.020 0.000 1.051 188 K CA 0.940 57.244 56.287 0.028 0.000 0.970 188 K CB 0.512 33.029 32.500 0.029 0.000 0.755 188 K HN 0.389 nan 8.250 nan 0.000 0.465 189 E N 0.130 120.342 120.200 0.020 0.000 2.383 189 E HA 0.269 4.618 4.350 -0.000 0.000 0.275 189 E C -2.786 173.822 176.600 0.013 0.000 0.918 189 E CA -2.565 53.844 56.400 0.014 0.000 0.764 189 E CB 1.809 31.516 29.700 0.012 0.000 1.252 189 E HN -0.162 nan 8.360 nan 0.000 0.449 190 P HA -0.049 nan 4.420 nan 0.000 0.260 190 P C 0.108 177.413 177.300 0.009 0.000 1.185 190 P CA 0.824 63.929 63.100 0.009 0.000 0.763 190 P CB 0.172 31.876 31.700 0.005 0.000 0.776 191 D N 1.928 122.334 120.400 0.010 0.000 2.955 191 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 191 D C 0.768 177.073 176.300 0.008 0.000 1.178 191 D CA 1.694 55.698 54.000 0.008 0.000 0.808 191 D CB -0.991 39.812 40.800 0.004 0.000 1.099 191 D HN 0.480 nan 8.370 nan 0.000 0.421 192 G N -0.536 108.271 108.800 0.012 0.000 3.075 192 G HA2 0.364 4.324 3.960 -0.000 0.000 0.156 192 G HA3 0.364 4.324 3.960 -0.000 0.000 0.156 192 G C -0.394 174.516 174.900 0.017 0.000 1.403 192 G CA -0.156 44.951 45.100 0.012 0.000 1.033 192 G HN 0.286 nan 8.290 nan 0.000 0.589 193 E N -0.536 119.676 120.200 0.020 0.000 2.384 193 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 193 E C -0.787 175.838 176.600 0.042 0.000 1.012 193 E CA -0.238 56.178 56.400 0.027 0.000 0.901 193 E CB 0.845 30.561 29.700 0.027 0.000 0.967 193 E HN 0.018 nan 8.360 nan 0.000 0.435 194 V N 6.827 126.772 119.914 0.053 0.000 2.398 194 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 194 V C 0.313 176.483 176.094 0.127 0.000 1.026 194 V CA -0.559 61.795 62.300 0.090 0.000 0.868 194 V CB 0.812 32.686 31.823 0.085 0.000 0.982 194 V HN 0.524 nan 8.190 nan 0.000 0.443 195 I N 1.151 121.802 120.570 0.135 0.000 2.750 195 I HA 0.768 4.938 4.170 -0.000 0.000 0.308 195 I C -0.308 175.891 176.117 0.136 0.000 1.016 195 I CA -0.755 60.619 61.300 0.123 0.000 1.098 195 I CB 2.064 40.103 38.000 0.064 0.000 1.279 195 I HN 0.672 nan 8.210 nan 0.000 0.454 196 E N 2.946 123.180 120.200 0.057 0.000 2.166 196 E HA 0.274 4.624 4.350 -0.000 0.000 0.275 196 E C -1.204 175.284 176.600 -0.187 0.000 0.941 196 E CA -0.589 55.698 56.400 -0.188 0.000 0.784 196 E CB 1.526 31.059 29.700 -0.278 0.000 1.115 196 E HN 0.643 nan 8.360 nan 0.000 0.399 197 E N 3.727 123.784 120.200 -0.238 0.000 2.113 197 E HA 0.161 4.511 4.350 -0.000 0.000 0.273 197 E C -0.382 176.074 176.600 -0.240 0.000 0.924 197 E CA -0.237 56.075 56.400 -0.145 0.000 0.764 197 E CB 1.112 30.771 29.700 -0.069 0.000 1.104 197 E HN 0.502 nan 8.360 nan 0.000 0.406 198 K N 3.095 123.310 120.400 -0.308 0.000 2.365 198 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 198 K C -0.326 175.918 176.600 -0.593 0.000 1.042 198 K CA 0.384 56.360 56.287 -0.520 0.000 0.987 198 K CB 0.159 32.231 32.500 -0.713 0.000 0.779 198 K HN 0.335 nan 8.250 nan 0.000 0.484 199 F N 0.798 120.708 119.950 -0.067 0.000 2.361 199 F HA 0.179 4.705 4.527 -0.000 0.000 0.364 199 F C 0.811 176.579 175.800 -0.053 0.000 1.117 199 F CA -0.874 57.095 58.000 -0.053 0.000 1.071 199 F CB 1.104 40.085 39.000 -0.032 0.000 1.188 199 F HN -0.259 nan 8.300 nan 0.000 0.464 200 L N 1.342 122.613 121.223 0.080 0.000 2.395 200 L HA 0.003 4.343 4.340 -0.000 0.000 0.218 200 L C 1.166 178.021 176.870 -0.025 0.000 1.130 200 L CA 0.799 55.644 54.840 0.009 0.000 0.826 200 L CB -0.752 41.289 42.059 -0.031 0.000 0.941 200 L HN 0.498 nan 8.230 nan 0.000 0.451 201 E N -1.412 118.782 120.200 -0.010 0.000 2.204 201 E HA 0.097 4.447 4.350 -0.000 0.000 0.276 201 E C 0.275 176.845 176.600 -0.050 0.000 0.974 201 E CA -0.273 56.038 56.400 -0.148 0.000 0.815 201 E CB 0.527 30.097 29.700 -0.216 0.000 1.119 201 E HN 0.392 nan 8.360 nan 0.000 0.393 202 H N 1.795 120.718 119.070 -0.244 0.000 2.363 202 H HA -0.037 4.519 4.556 -0.000 0.000 0.301 202 H C 0.113 175.365 175.328 -0.127 0.000 1.074 202 H CA 1.552 57.500 56.048 -0.166 0.000 1.354 202 H CB 0.094 29.793 29.762 -0.106 0.000 1.397 202 H HN 0.711 nan 8.280 nan 0.000 0.516 203 H N -2.759 116.341 119.070 0.050 0.000 2.960 203 H HA 0.554 5.110 4.556 -0.000 0.000 0.338 203 H C -0.893 174.443 175.328 0.014 0.000 1.261 203 H CA -1.089 54.961 56.048 0.002 0.000 1.136 203 H CB 1.788 31.553 29.762 0.005 0.000 1.875 203 H HN 0.061 nan 8.280 nan 0.000 0.550 204 H N 0.000 119.090 119.070 0.034 0.000 2.539 204 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 204 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 204 H CB 0.000 29.701 29.762 -0.102 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496