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 1h5q_1_A DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 G N -0.598 108.223 108.800 0.035 0.000 2.368 4 G HA2 0.392 4.352 3.960 0.000 0.000 0.303 4 G HA3 0.392 4.352 3.960 0.000 0.000 0.303 4 G C -2.051 172.899 174.900 0.083 0.000 1.590 4 G CA -0.846 44.289 45.100 0.059 0.000 0.938 4 G HN 0.526 nan 8.290 nan 0.000 0.675 5 F N 2.199 122.125 119.950 -0.039 0.000 2.471 5 F HA 0.656 5.183 4.527 0.000 0.000 0.365 5 F C 0.244 176.014 175.800 -0.050 0.000 1.095 5 F CA 0.183 58.147 58.000 -0.059 0.000 1.174 5 F CB 1.094 40.034 39.000 -0.100 0.000 1.105 5 F HN 0.368 nan 8.300 nan 0.000 0.535 6 T N 7.985 122.209 114.554 -0.549 0.000 2.848 6 T HA 0.551 4.901 4.350 0.000 0.000 0.285 6 T C -0.423 173.962 174.700 -0.524 0.000 0.995 6 T CA -0.491 61.357 62.100 -0.421 0.000 0.970 6 T CB 1.142 69.884 68.868 -0.210 0.000 0.976 6 T HN 0.404 nan 8.240 nan 0.000 0.441 7 I N 2.412 122.722 120.570 -0.433 0.000 2.406 7 I HA 0.526 4.696 4.170 0.000 0.000 0.290 7 I C 0.050 175.900 176.117 -0.446 0.000 0.999 7 I CA -0.643 60.406 61.300 -0.418 0.000 1.124 7 I CB 1.838 39.601 38.000 -0.394 0.000 1.289 7 I HN 0.489 nan 8.210 nan 0.000 0.441 8 S N 5.274 120.722 115.700 -0.419 0.000 2.502 8 S HA 0.557 5.027 4.470 0.000 0.000 0.304 8 S C -0.395 174.043 174.600 -0.271 0.000 1.097 8 S CA -0.390 57.620 58.200 -0.315 0.000 1.045 8 S CB 0.752 63.860 63.200 -0.153 0.000 1.019 8 S HN 0.423 nan 8.310 nan 0.000 0.481 9 F N 3.244 123.179 119.950 -0.025 0.000 2.668 9 F HA 0.343 4.870 4.527 0.000 0.000 0.301 9 F C 0.496 176.286 175.800 -0.016 0.000 1.106 9 F CA -0.751 57.235 58.000 -0.024 0.000 1.289 9 F CB 0.026 39.016 39.000 -0.018 0.000 1.006 9 F HN 0.303 nan 8.300 nan 0.000 0.535 10 V N 2.638 122.628 119.914 0.126 0.000 2.617 10 V HA -0.066 4.054 4.120 0.000 0.000 0.304 10 V C 0.966 177.100 176.094 0.068 0.000 1.040 10 V CA 0.527 62.876 62.300 0.082 0.000 1.149 10 V CB -0.081 31.767 31.823 0.042 0.000 0.914 10 V HN 0.633 nan 8.190 nan 0.000 0.487 11 N N 1.707 120.442 118.700 0.058 0.000 2.936 11 N HA -0.171 4.569 4.740 0.000 0.000 0.236 11 N C 0.085 175.615 175.510 0.033 0.000 0.930 11 N CA 1.232 54.306 53.050 0.039 0.000 0.966 11 N CB -0.631 37.871 38.487 0.026 0.000 1.090 11 N HN 0.758 nan 8.380 nan 0.000 0.592 12 K N 1.029 121.458 120.400 0.048 0.000 2.138 12 K HA 0.449 4.769 4.320 0.000 0.000 0.263 12 K C -0.046 176.545 176.600 -0.016 0.000 0.965 12 K CA -0.142 56.153 56.287 0.013 0.000 0.868 12 K CB 1.465 33.980 32.500 0.026 0.000 1.083 12 K HN -0.122 nan 8.250 nan 0.000 0.443 13 T N 3.071 117.604 114.554 -0.036 0.000 2.824 13 T HA 0.467 4.817 4.350 0.000 0.000 0.280 13 T C -0.343 174.306 174.700 -0.085 0.000 0.995 13 T CA -0.603 61.473 62.100 -0.039 0.000 1.009 13 T CB 0.609 69.472 68.868 -0.008 0.000 0.955 13 T HN 0.263 nan 8.240 nan 0.000 0.452 14 I N 3.672 124.181 120.570 -0.102 0.000 2.466 14 I HA 0.428 4.598 4.170 0.000 0.000 0.289 14 I C -0.011 176.058 176.117 -0.081 0.000 1.026 14 I CA -0.869 60.353 61.300 -0.131 0.000 1.078 14 I CB 1.732 39.594 38.000 -0.230 0.000 1.249 14 I HN 0.584 nan 8.210 nan 0.000 0.429 15 I N 5.846 126.369 120.570 -0.078 0.000 2.474 15 I HA 0.328 4.498 4.170 0.000 0.000 0.287 15 I C -0.213 175.855 176.117 -0.081 0.000 1.048 15 I CA -0.541 60.707 61.300 -0.087 0.000 1.383 15 I CB 1.308 39.231 38.000 -0.128 0.000 1.412 15 I HN 0.167 nan 8.210 nan 0.000 0.531 16 V N 4.407 124.293 119.914 -0.047 0.000 2.498 16 V HA 0.158 4.278 4.120 0.000 0.000 0.283 16 V C 0.200 176.303 176.094 0.014 0.000 1.015 16 V CA -0.738 61.550 62.300 -0.020 0.000 0.867 16 V CB 1.533 33.372 31.823 0.027 0.000 1.025 16 V HN 0.886 nan 8.190 nan 0.000 0.441 17 T N 0.763 115.310 114.554 -0.011 0.000 2.907 17 T HA 0.506 4.856 4.350 0.000 0.000 0.298 17 T C 1.292 176.029 174.700 0.061 0.000 1.017 17 T CA 0.713 62.818 62.100 0.009 0.000 1.118 17 T CB 1.353 70.201 68.868 -0.033 0.000 0.948 17 T HN 2.027 nan 8.240 nan 0.000 0.531 18 G N 1.784 110.636 108.800 0.086 0.000 2.168 18 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 18 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 18 G C 0.861 175.837 174.900 0.127 0.000 0.997 18 G CA 0.240 45.407 45.100 0.111 0.000 0.708 18 G HN 1.510 nan 8.290 nan 0.000 0.520 19 G N 0.423 109.303 108.800 0.133 0.000 3.181 19 G HA2 0.170 4.130 3.960 0.000 0.000 0.219 19 G HA3 0.170 4.130 3.960 0.000 0.000 0.219 19 G C 1.217 176.184 174.900 0.111 0.000 1.182 19 G CA 0.811 45.990 45.100 0.131 0.000 0.791 19 G HN 0.772 nan 8.290 nan 0.000 0.537 20 N N 0.702 119.472 118.700 0.117 0.000 2.398 20 N HA 0.023 4.763 4.740 0.000 0.000 0.188 20 N C 0.760 176.303 175.510 0.055 0.000 1.122 20 N CA -0.041 53.057 53.050 0.080 0.000 0.866 20 N CB 0.363 38.887 38.487 0.062 0.000 0.970 20 N HN 0.594 nan 8.380 nan 0.000 0.462 21 R N -2.660 117.879 120.500 0.065 0.000 2.752 21 R HA 0.466 4.806 4.340 0.000 0.000 0.277 21 R C 0.200 176.529 176.300 0.048 0.000 1.024 21 R CA -0.318 55.813 56.100 0.051 0.000 0.866 21 R CB 0.099 30.430 30.300 0.051 0.000 1.278 21 R HN -0.085 nan 8.270 nan 0.000 0.473 22 G N 0.885 109.706 108.800 0.035 0.000 2.574 22 G HA2 -0.337 3.623 3.960 0.000 0.000 0.282 22 G HA3 -0.337 3.623 3.960 0.000 0.000 0.282 22 G C 0.800 175.690 174.900 -0.016 0.000 1.257 22 G CA 0.451 45.565 45.100 0.023 0.000 0.956 22 G HN 0.656 nan 8.290 nan 0.000 0.560 23 I N 1.655 122.203 120.570 -0.036 0.000 2.286 23 I HA -0.063 4.107 4.170 0.000 0.000 0.248 23 I C 3.098 179.112 176.117 -0.172 0.000 1.115 23 I CA 1.680 62.877 61.300 -0.171 0.000 1.392 23 I CB -0.900 37.008 38.000 -0.152 0.000 1.065 23 I HN 0.661 nan 8.210 nan 0.000 0.418 24 G N 1.583 110.422 108.800 0.065 0.000 2.469 24 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 24 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 24 G C 1.646 176.621 174.900 0.124 0.000 1.150 24 G CA 0.704 45.927 45.100 0.205 0.000 0.763 24 G HN 0.276 nan 8.290 nan 0.000 0.561 25 L N 1.297 122.548 121.223 0.047 0.000 2.131 25 L HA 0.207 4.547 4.340 0.000 0.000 0.210 25 L C 2.949 179.811 176.870 -0.014 0.000 1.092 25 L CA 1.815 56.673 54.840 0.029 0.000 0.759 25 L CB -0.705 41.370 42.059 0.026 0.000 0.903 25 L HN 0.242 nan 8.230 nan 0.000 0.435 26 A N -0.998 121.762 122.820 -0.099 0.000 1.898 26 A HA -0.156 4.164 4.320 0.000 0.000 0.216 26 A C 2.187 179.702 177.584 -0.115 0.000 1.181 26 A CA 1.628 53.569 52.037 -0.160 0.000 0.620 26 A CB -1.030 17.793 19.000 -0.297 0.000 0.819 26 A HN 0.453 nan 8.150 nan 0.000 0.442 27 F N 0.563 120.512 119.950 -0.001 0.000 2.134 27 F HA -0.194 4.333 4.527 0.000 0.000 0.299 27 F C 2.806 178.587 175.800 -0.032 0.000 1.097 27 F CA 1.406 59.401 58.000 -0.008 0.000 1.264 27 F CB -0.722 38.276 39.000 -0.003 0.000 1.001 27 F HN 0.147 nan 8.300 nan 0.000 0.479 28 T N 0.215 114.858 114.554 0.148 0.000 2.570 28 T HA -0.265 4.085 4.350 0.000 0.000 0.266 28 T C 1.935 176.594 174.700 -0.069 0.000 1.071 28 T CA 1.900 64.027 62.100 0.045 0.000 1.172 28 T CB -0.395 68.497 68.868 0.041 0.000 0.864 28 T HN 0.200 nan 8.240 nan 0.000 0.421 29 R N 1.050 121.465 120.500 -0.141 0.000 2.080 29 R HA -0.013 4.327 4.340 0.000 0.000 0.236 29 R C 2.863 178.936 176.300 -0.378 0.000 1.137 29 R CA 1.341 57.194 56.100 -0.411 0.000 0.943 29 R CB -0.741 29.387 30.300 -0.286 0.000 0.846 29 R HN 0.393 nan 8.270 nan 0.000 0.431 30 A N 1.206 123.949 122.820 -0.129 0.000 1.869 30 A HA -0.228 4.092 4.320 0.000 0.000 0.218 30 A C 2.465 180.068 177.584 0.031 0.000 1.203 30 A CA 2.452 54.477 52.037 -0.020 0.000 0.638 30 A CB -1.171 17.878 19.000 0.082 0.000 0.831 30 A HN 0.294 nan 8.150 nan 0.000 0.450 31 V N -2.310 117.655 119.914 0.085 0.000 2.343 31 V HA -0.068 4.052 4.120 0.000 0.000 0.247 31 V C 2.563 178.730 176.094 0.122 0.000 1.051 31 V CA 2.004 64.413 62.300 0.182 0.000 1.036 31 V CB -1.657 30.206 31.823 0.067 0.000 0.654 31 V HN 0.622 nan 8.190 nan 0.000 0.451 32 A N 1.086 123.879 122.820 -0.046 0.000 1.858 32 A HA 0.015 4.335 4.320 0.000 0.000 0.216 32 A C 2.565 180.115 177.584 -0.057 0.000 1.190 32 A CA 2.715 54.702 52.037 -0.085 0.000 0.617 32 A CB -1.362 17.494 19.000 -0.241 0.000 0.827 32 A HN 1.067 nan 8.150 nan 0.000 0.443 33 A N -0.356 122.339 122.820 -0.210 0.000 2.032 33 A HA 0.121 4.441 4.320 0.000 0.000 0.221 33 A C 2.254 179.891 177.584 0.088 0.000 1.165 33 A CA 2.014 54.075 52.037 0.040 0.000 0.645 33 A CB -0.812 18.216 19.000 0.046 0.000 0.807 33 A HN 1.188 nan 8.150 nan 0.000 0.453 34 A N -1.851 121.009 122.820 0.067 0.000 2.235 34 A HA 0.417 4.737 4.320 0.000 0.000 0.208 34 A C 1.575 179.193 177.584 0.057 0.000 1.172 34 A CA 1.152 53.205 52.037 0.027 0.000 0.786 34 A CB -0.864 18.124 19.000 -0.020 0.000 0.804 34 A HN 1.935 nan 8.150 nan 0.000 0.479 35 G N -2.272 106.597 108.800 0.116 0.000 2.173 35 G HA2 0.255 4.215 3.960 0.000 0.000 0.174 35 G HA3 0.255 4.215 3.960 0.000 0.000 0.174 35 G C 0.043 175.040 174.900 0.162 0.000 1.025 35 G CA 0.042 45.214 45.100 0.120 0.000 0.706 35 G HN 1.525 nan 8.290 nan 0.000 0.499 36 A N -0.001 122.917 122.820 0.164 0.000 2.337 36 A HA 0.780 5.100 4.320 0.000 0.000 0.329 36 A C 0.151 177.768 177.584 0.054 0.000 1.146 36 A CA -0.750 51.353 52.037 0.111 0.000 0.800 36 A CB 0.826 19.866 19.000 0.066 0.000 1.220 36 A HN 0.280 nan 8.150 nan 0.000 0.472 37 N N 0.577 119.299 118.700 0.037 0.000 2.520 37 N HA 0.408 5.148 4.740 0.000 0.000 0.273 37 N C -0.839 174.684 175.510 0.021 0.000 1.155 37 N CA 0.186 53.258 53.050 0.036 0.000 0.967 37 N CB 1.472 39.980 38.487 0.036 0.000 1.092 37 N HN 0.343 nan 8.380 nan 0.000 0.457 38 V N 0.361 120.299 119.914 0.039 0.000 2.686 38 V HA 0.594 4.714 4.120 0.000 0.000 0.306 38 V C -0.278 175.868 176.094 0.085 0.000 1.065 38 V CA -1.161 61.161 62.300 0.038 0.000 0.894 38 V CB 1.738 33.575 31.823 0.023 0.000 1.004 38 V HN 0.737 nan 8.190 nan 0.000 0.424 39 A N 3.692 126.564 122.820 0.086 0.000 2.260 39 A HA 0.768 5.088 4.320 0.000 0.000 0.314 39 A C -0.521 177.154 177.584 0.152 0.000 1.257 39 A CA -0.479 51.658 52.037 0.168 0.000 0.871 39 A CB 1.075 20.112 19.000 0.061 0.000 1.166 39 A HN 0.784 nan 8.150 nan 0.000 0.522 40 V N 5.557 125.615 119.914 0.240 0.000 2.288 40 V HA 0.187 4.307 4.120 0.000 0.000 0.266 40 V C 0.153 176.434 176.094 0.311 0.000 1.048 40 V CA -0.038 62.400 62.300 0.230 0.000 0.842 40 V CB 0.139 32.090 31.823 0.215 0.000 1.064 40 V HN 0.757 nan 8.190 nan 0.000 0.472 41 I N 6.362 127.029 120.570 0.162 0.000 2.529 41 I HA 0.357 4.527 4.170 0.000 0.000 0.284 41 I C 0.012 176.199 176.117 0.117 0.000 1.082 41 I CA 0.015 61.341 61.300 0.043 0.000 1.406 41 I CB 0.582 38.549 38.000 -0.054 0.000 1.405 41 I HN 0.695 nan 8.210 nan 0.000 0.548 42 Y N 3.636 123.982 120.300 0.077 0.000 2.715 42 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 42 Y C 0.359 176.296 175.900 0.061 0.000 1.197 42 Y CA -1.195 56.944 58.100 0.064 0.000 1.079 42 Y CB 0.971 39.469 38.460 0.064 0.000 1.298 42 Y HN 0.321 nan 8.280 nan 0.000 0.477 43 R N -0.128 120.535 120.500 0.272 0.000 2.098 43 R HA 0.181 4.521 4.340 0.000 0.000 0.203 43 R C 0.378 176.825 176.300 0.244 0.000 1.166 43 R CA 1.201 57.403 56.100 0.170 0.000 1.090 43 R CB 0.239 30.623 30.300 0.140 0.000 0.992 43 R HN 0.905 nan 8.270 nan 0.000 0.477 44 S N -1.391 114.471 115.700 0.269 0.000 2.976 44 S HA 0.334 4.804 4.470 0.000 0.000 0.252 44 S C -0.201 174.476 174.600 0.129 0.000 0.940 44 S CA -0.194 58.129 58.200 0.204 0.000 1.283 44 S CB 0.818 64.098 63.200 0.133 0.000 1.194 44 S HN 0.327 nan 8.310 nan 0.000 0.662 45 A N 1.860 124.743 122.820 0.105 0.000 2.540 45 A HA 0.629 4.949 4.320 0.000 0.000 0.264 45 A C 1.658 179.196 177.584 -0.078 0.000 1.080 45 A CA 0.448 52.482 52.037 -0.006 0.000 0.776 45 A CB -0.463 18.509 19.000 -0.047 0.000 1.011 45 A HN 1.167 nan 8.150 nan 0.000 0.514 46 A N 2.857 125.657 122.820 -0.034 0.000 1.940 46 A HA -0.152 4.168 4.320 0.000 0.000 0.219 46 A C 1.417 178.954 177.584 -0.078 0.000 1.176 46 A CA 1.839 53.852 52.037 -0.040 0.000 0.631 46 A CB -0.283 18.709 19.000 -0.013 0.000 0.814 46 A HN 0.892 nan 8.150 nan 0.000 0.446 47 D N -1.119 119.232 120.400 -0.082 0.000 2.491 47 D HA 0.472 5.112 4.640 0.000 0.000 0.228 47 D C 1.109 177.330 176.300 -0.132 0.000 1.183 47 D CA 0.557 54.505 54.000 -0.085 0.000 0.827 47 D CB -0.163 40.611 40.800 -0.044 0.000 0.989 47 D HN 0.273 nan 8.370 nan 0.000 0.494 48 A N 0.419 123.088 122.820 -0.252 0.000 1.873 48 A HA -0.067 4.253 4.320 0.000 0.000 0.215 48 A C 2.238 179.653 177.584 -0.282 0.000 1.186 48 A CA 1.252 53.077 52.037 -0.355 0.000 0.616 48 A CB -0.739 17.761 19.000 -0.833 0.000 0.823 48 A HN 0.171 nan 8.150 nan 0.000 0.442 49 V N 0.467 120.203 119.914 -0.296 0.000 2.392 49 V HA -0.311 3.809 4.120 0.000 0.000 0.249 49 V C 2.379 178.425 176.094 -0.079 0.000 1.059 49 V CA 2.391 64.602 62.300 -0.149 0.000 1.051 49 V CB -1.021 30.737 31.823 -0.109 0.000 0.658 49 V HN 0.648 nan 8.190 nan 0.000 0.455 50 E N 0.103 120.257 120.200 -0.076 0.000 2.007 50 E HA -0.182 4.168 4.350 0.000 0.000 0.194 50 E C 2.276 178.864 176.600 -0.021 0.000 0.999 50 E CA 1.637 58.014 56.400 -0.039 0.000 0.811 50 E CB -0.451 29.227 29.700 -0.036 0.000 0.762 50 E HN 0.404 nan 8.360 nan 0.000 0.450 51 V N 1.571 121.469 119.914 -0.027 0.000 2.277 51 V HA -0.346 3.774 4.120 0.000 0.000 0.253 51 V C 2.389 178.495 176.094 0.020 0.000 1.067 51 V CA 2.383 64.683 62.300 -0.000 0.000 1.047 51 V CB -1.042 30.777 31.823 -0.007 0.000 0.649 51 V HN 0.375 nan 8.190 nan 0.000 0.447 52 T N -0.473 114.086 114.554 0.009 0.000 2.622 52 T HA -0.230 4.120 4.350 0.000 0.000 0.266 52 T C 1.801 176.527 174.700 0.044 0.000 1.047 52 T CA 1.928 64.050 62.100 0.037 0.000 1.159 52 T CB -0.343 68.548 68.868 0.038 0.000 0.863 52 T HN 0.642 nan 8.240 nan 0.000 0.422 53 E N 1.025 121.240 120.200 0.024 0.000 2.065 53 E HA -0.227 4.123 4.350 0.000 0.000 0.201 53 E C 2.383 179.011 176.600 0.046 0.000 1.016 53 E CA 1.303 57.720 56.400 0.028 0.000 0.818 53 E CB -0.215 29.490 29.700 0.009 0.000 0.749 53 E HN 0.465 nan 8.360 nan 0.000 0.453 54 K N 0.504 120.929 120.400 0.042 0.000 2.044 54 K HA -0.174 4.146 4.320 0.000 0.000 0.210 54 K C 2.300 178.959 176.600 0.100 0.000 1.049 54 K CA 1.528 57.847 56.287 0.054 0.000 0.927 54 K CB -0.293 32.232 32.500 0.043 0.000 0.713 54 K HN 0.008 nan 8.250 nan 0.000 0.443 55 V N 0.799 120.788 119.914 0.125 0.000 2.255 55 V HA -0.225 3.895 4.120 0.000 0.000 0.247 55 V C 2.437 178.689 176.094 0.264 0.000 1.051 55 V CA 2.283 64.710 62.300 0.213 0.000 1.018 55 V CB -1.107 30.797 31.823 0.134 0.000 0.641 55 V HN 0.527 nan 8.190 nan 0.000 0.445 56 G N -0.498 108.398 108.800 0.159 0.000 2.432 56 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 56 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 56 G C 1.638 176.620 174.900 0.138 0.000 1.135 56 G CA 0.760 45.948 45.100 0.146 0.000 0.767 56 G HN 0.516 nan 8.290 nan 0.000 0.550 57 K N -0.046 120.415 120.400 0.103 0.000 2.243 57 K HA 0.053 4.374 4.320 0.000 0.000 0.201 57 K C 2.221 178.842 176.600 0.035 0.000 1.051 57 K CA 0.763 57.085 56.287 0.060 0.000 0.970 57 K CB 0.038 32.558 32.500 0.034 0.000 0.755 57 K HN 0.430 nan 8.250 nan 0.000 0.465 58 E N 0.232 120.460 120.200 0.046 0.000 2.107 58 E HA -0.120 4.230 4.350 0.000 0.000 0.191 58 E C 0.728 177.140 176.600 -0.313 0.000 0.982 58 E CA 0.996 57.310 56.400 -0.143 0.000 0.809 58 E CB 0.162 29.746 29.700 -0.194 0.000 0.756 58 E HN 0.224 nan 8.360 nan 0.000 0.459 59 F N -0.489 119.477 119.950 0.027 0.000 2.678 59 F HA 0.361 4.888 4.527 0.000 0.000 0.305 59 F C 1.121 176.939 175.800 0.029 0.000 1.090 59 F CA 0.349 58.367 58.000 0.030 0.000 1.272 59 F CB 1.208 40.232 39.000 0.040 0.000 1.060 59 F HN 0.094 nan 8.300 nan 0.000 0.576 60 G N 1.832 110.723 108.800 0.152 0.000 2.298 60 G HA2 -0.105 3.855 3.960 0.000 0.000 0.287 60 G HA3 -0.105 3.855 3.960 0.000 0.000 0.287 60 G C -0.222 174.743 174.900 0.109 0.000 1.075 60 G CA 0.266 45.426 45.100 0.100 0.000 0.960 60 G HN 0.556 nan 8.290 nan 0.000 0.502 61 V N -4.385 115.603 119.914 0.123 0.000 3.141 61 V HA 0.848 4.968 4.120 0.000 0.000 0.312 61 V C 0.157 176.299 176.094 0.079 0.000 1.157 61 V CA -2.031 60.327 62.300 0.098 0.000 1.041 61 V CB 1.737 33.622 31.823 0.103 0.000 1.071 61 V HN 0.257 nan 8.190 nan 0.000 0.441 62 K N 2.367 122.806 120.400 0.065 0.000 2.310 62 K HA 0.542 4.862 4.320 0.000 0.000 0.290 62 K C -0.066 176.573 176.600 0.065 0.000 1.077 62 K CA 0.135 56.457 56.287 0.059 0.000 0.922 62 K CB 0.777 33.308 32.500 0.051 0.000 1.057 62 K HN 1.035 nan 8.250 nan 0.000 0.479 63 T N 0.416 115.009 114.554 0.065 0.000 2.876 63 T HA 0.498 4.848 4.350 0.000 0.000 0.289 63 T C -0.867 173.868 174.700 0.060 0.000 1.014 63 T CA -1.007 61.138 62.100 0.074 0.000 0.986 63 T CB 1.773 70.686 68.868 0.074 0.000 1.021 63 T HN 0.506 nan 8.240 nan 0.000 0.458 64 K N 1.449 121.898 120.400 0.083 0.000 2.525 64 K HA 0.681 5.002 4.320 0.000 0.000 0.254 64 K C -0.987 175.626 176.600 0.023 0.000 0.934 64 K CA -0.800 55.482 56.287 -0.008 0.000 0.802 64 K CB 2.155 34.612 32.500 -0.072 0.000 1.295 64 K HN 0.970 nan 8.250 nan 0.000 0.433 65 A N 2.604 125.396 122.820 -0.047 0.000 2.264 65 A HA 0.700 5.020 4.320 0.000 0.000 0.304 65 A C -1.541 176.022 177.584 -0.035 0.000 1.100 65 A CA -0.296 51.854 52.037 0.189 0.000 0.839 65 A CB 0.345 19.510 19.000 0.275 0.000 1.121 65 A HN 0.613 nan 8.150 nan 0.000 0.496 66 Y N -0.726 119.699 120.300 0.208 0.000 2.401 66 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 66 Y C -0.035 175.304 175.900 -0.934 0.000 1.071 66 Y CA -0.510 57.491 58.100 -0.164 0.000 1.049 66 Y CB 1.914 40.291 38.460 -0.139 0.000 1.239 66 Y HN 0.788 nan 8.280 nan 0.000 0.437 67 Q N 2.918 122.345 119.800 -0.622 0.000 2.293 67 Q HA 0.533 4.873 4.340 0.000 0.000 0.263 67 Q C -1.120 174.668 176.000 -0.353 0.000 1.002 67 Q CA 0.075 55.427 55.803 -0.751 0.000 0.910 67 Q CB 0.635 29.311 28.738 -0.103 0.000 1.185 67 Q HN 0.782 nan 8.270 nan 0.000 0.401 68 C N 4.877 123.973 119.300 -0.341 0.000 3.050 68 C HA 0.229 4.689 4.460 0.000 0.000 0.416 68 C C -1.463 173.469 174.990 -0.097 0.000 0.994 68 C CA -0.907 58.013 59.018 -0.163 0.000 1.222 68 C CB 1.353 28.999 27.740 -0.158 0.000 1.612 68 C HN 0.959 nan 8.230 nan 0.000 0.550 69 D N 3.874 124.250 120.400 -0.040 0.000 2.393 69 D HA 0.149 4.789 4.640 0.000 0.000 0.232 69 D C 1.550 177.848 176.300 -0.004 0.000 1.192 69 D CA 0.240 54.241 54.000 0.002 0.000 0.882 69 D CB 1.488 42.310 40.800 0.036 0.000 1.038 69 D HN 0.807 nan 8.370 nan 0.000 0.499 70 V N 2.447 122.348 119.914 -0.022 0.000 2.794 70 V HA -0.231 3.889 4.120 0.000 0.000 0.260 70 V C 1.875 177.966 176.094 -0.005 0.000 1.103 70 V CA 2.010 64.281 62.300 -0.048 0.000 1.125 70 V CB -1.161 30.619 31.823 -0.071 0.000 0.702 70 V HN 0.525 nan 8.190 nan 0.000 0.494 71 S N -0.236 115.513 115.700 0.081 0.000 2.522 71 S HA 0.005 4.475 4.470 0.000 0.000 0.227 71 S C 1.048 175.824 174.600 0.293 0.000 0.986 71 S CA 0.398 58.744 58.200 0.243 0.000 0.929 71 S CB -0.768 62.553 63.200 0.201 0.000 0.769 71 S HN 0.705 nan 8.310 nan 0.000 0.529 72 N N 1.724 120.514 118.700 0.149 0.000 2.420 72 N HA 0.202 4.942 4.740 0.000 0.000 0.249 72 N C 0.546 176.120 175.510 0.105 0.000 1.033 72 N CA 0.174 53.299 53.050 0.126 0.000 0.944 72 N CB 1.281 39.805 38.487 0.062 0.000 1.113 72 N HN 0.151 nan 8.380 nan 0.000 0.502 73 T N 2.607 117.261 114.554 0.167 0.000 2.555 73 T HA -0.161 4.189 4.350 0.000 0.000 0.264 73 T C 0.898 175.611 174.700 0.022 0.000 1.083 73 T CA 1.347 63.514 62.100 0.111 0.000 1.179 73 T CB -0.117 68.852 68.868 0.168 0.000 0.863 73 T HN 0.562 nan 8.240 nan 0.000 0.412 74 D N 0.802 121.218 120.400 0.026 0.000 2.123 74 D HA -0.047 4.593 4.640 0.000 0.000 0.196 74 D C 2.161 178.448 176.300 -0.022 0.000 0.992 74 D CA 0.922 54.921 54.000 -0.003 0.000 0.833 74 D CB -0.363 40.440 40.800 0.006 0.000 0.954 74 D HN 0.363 nan 8.370 nan 0.000 0.455 75 I N 0.741 121.303 120.570 -0.013 0.000 2.361 75 I HA -0.213 3.957 4.170 0.000 0.000 0.251 75 I C 2.343 178.423 176.117 -0.061 0.000 1.133 75 I CA 0.572 61.856 61.300 -0.027 0.000 1.413 75 I CB 0.041 38.033 38.000 -0.014 0.000 1.073 75 I HN -0.108 nan 8.210 nan 0.000 0.424 76 V N -0.222 119.649 119.914 -0.072 0.000 2.535 76 V HA -0.174 3.946 4.120 0.000 0.000 0.246 76 V C 2.329 178.335 176.094 -0.147 0.000 1.045 76 V CA 1.859 64.085 62.300 -0.123 0.000 1.058 76 V CB -0.482 31.257 31.823 -0.141 0.000 0.689 76 V HN 0.388 nan 8.190 nan 0.000 0.461 77 T N -0.304 114.178 114.554 -0.120 0.000 2.962 77 T HA -0.130 4.220 4.350 0.000 0.000 0.270 77 T C 1.862 176.492 174.700 -0.117 0.000 1.088 77 T CA 1.236 63.259 62.100 -0.129 0.000 1.127 77 T CB -0.073 68.739 68.868 -0.094 0.000 0.883 77 T HN 0.483 nan 8.240 nan 0.000 0.493 78 K N 0.237 120.580 120.400 -0.094 0.000 2.099 78 K HA 0.060 4.380 4.320 0.000 0.000 0.203 78 K C 2.600 179.140 176.600 -0.100 0.000 1.047 78 K CA 0.966 57.207 56.287 -0.077 0.000 0.963 78 K CB -0.238 32.234 32.500 -0.045 0.000 0.759 78 K HN 0.071 nan 8.250 nan 0.000 0.451 79 T N 2.233 116.713 114.554 -0.123 0.000 2.699 79 T HA -0.142 4.209 4.350 0.000 0.000 0.268 79 T C 1.759 176.296 174.700 -0.272 0.000 1.036 79 T CA 1.139 63.122 62.100 -0.194 0.000 1.147 79 T CB -0.118 68.616 68.868 -0.223 0.000 0.862 79 T HN 0.050 nan 8.240 nan 0.000 0.446 80 I N 1.277 121.704 120.570 -0.238 0.000 2.252 80 I HA -0.100 4.070 4.170 0.000 0.000 0.245 80 I C 2.500 178.499 176.117 -0.197 0.000 1.102 80 I CA 1.346 62.496 61.300 -0.251 0.000 1.385 80 I CB -1.239 36.601 38.000 -0.267 0.000 1.064 80 I HN 0.395 nan 8.210 nan 0.000 0.414 81 Q N -0.062 119.645 119.800 -0.153 0.000 2.079 81 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 81 Q C 2.204 178.155 176.000 -0.082 0.000 0.974 81 Q CA 1.527 57.264 55.803 -0.109 0.000 0.840 81 Q CB -0.138 28.549 28.738 -0.085 0.000 0.898 81 Q HN 0.407 nan 8.270 nan 0.000 0.430 82 Q N 1.206 120.960 119.800 -0.077 0.000 1.993 82 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 82 Q C 1.830 177.813 176.000 -0.028 0.000 0.984 82 Q CA 1.536 57.325 55.803 -0.023 0.000 0.837 82 Q CB -0.309 28.445 28.738 0.028 0.000 0.902 82 Q HN 0.392 nan 8.270 nan 0.000 0.423 83 I N 0.827 121.310 120.570 -0.145 0.000 2.236 83 I HA -0.285 3.885 4.170 0.000 0.000 0.249 83 I C 1.689 177.767 176.117 -0.064 0.000 1.102 83 I CA 1.786 62.989 61.300 -0.162 0.000 1.365 83 I CB -0.393 37.392 38.000 -0.359 0.000 1.051 83 I HN 0.377 nan 8.210 nan 0.000 0.420 84 D N 0.432 120.786 120.400 -0.076 0.000 2.363 84 D HA -0.035 4.605 4.640 0.000 0.000 0.226 84 D C 1.693 177.984 176.300 -0.016 0.000 1.020 84 D CA 0.944 54.918 54.000 -0.043 0.000 0.892 84 D CB 0.293 41.056 40.800 -0.062 0.000 0.900 84 D HN 0.337 nan 8.370 nan 0.000 0.531 85 A N -0.334 122.483 122.820 -0.005 0.000 2.108 85 A HA 0.145 4.465 4.320 0.000 0.000 0.206 85 A C 1.509 179.110 177.584 0.028 0.000 1.212 85 A CA 0.159 52.202 52.037 0.009 0.000 0.843 85 A CB 0.281 19.286 19.000 0.008 0.000 0.902 85 A HN 0.078 nan 8.150 nan 0.000 0.477 86 D N -0.346 120.084 120.400 0.050 0.000 2.271 86 D HA 0.140 4.780 4.640 0.000 0.000 0.206 86 D C 1.097 177.433 176.300 0.059 0.000 0.967 86 D CA 0.969 55.013 54.000 0.072 0.000 0.867 86 D CB 0.284 41.170 40.800 0.143 0.000 0.960 86 D HN 0.401 nan 8.370 nan 0.000 0.509 87 L N -0.986 120.265 121.223 0.045 0.000 3.515 87 L HA 0.321 4.661 4.340 0.000 0.000 0.322 87 L C 1.172 178.053 176.870 0.020 0.000 1.225 87 L CA -0.382 54.480 54.840 0.035 0.000 1.104 87 L CB 0.919 43.005 42.059 0.046 0.000 1.506 87 L HN -0.121 nan 8.230 nan 0.000 0.624 88 G N 1.771 110.579 108.800 0.013 0.000 2.720 88 G HA2 0.281 4.241 3.960 0.000 0.000 0.237 88 G HA3 0.281 4.241 3.960 0.000 0.000 0.237 88 G C -2.240 172.669 174.900 0.014 0.000 1.239 88 G CA -0.284 44.824 45.100 0.014 0.000 0.847 88 G HN -0.074 nan 8.290 nan 0.000 0.593 89 P HA 0.334 nan 4.420 nan 0.000 0.284 89 P C 0.010 177.342 177.300 0.054 0.000 1.253 89 P CA -0.458 62.664 63.100 0.036 0.000 0.800 89 P CB 1.262 32.973 31.700 0.018 0.000 0.961 90 I N 1.521 122.177 120.570 0.143 0.000 2.588 90 I HA -0.015 4.155 4.170 0.000 0.000 0.283 90 I C 1.221 177.436 176.117 0.163 0.000 1.119 90 I CA 0.397 61.831 61.300 0.223 0.000 1.419 90 I CB 0.233 38.441 38.000 0.347 0.000 1.394 90 I HN 0.361 nan 8.210 nan 0.000 0.562 91 S N 3.189 118.903 115.700 0.023 0.000 2.564 91 S HA 0.294 4.764 4.470 0.000 0.000 0.231 91 S C 0.546 175.035 174.600 -0.186 0.000 1.067 91 S CA 0.042 58.138 58.200 -0.174 0.000 0.908 91 S CB 1.047 64.154 63.200 -0.155 0.000 0.809 91 S HN 0.892 nan 8.310 nan 0.000 0.491 92 G N 0.911 109.705 108.800 -0.009 0.000 2.698 92 G HA2 0.623 4.583 3.960 0.000 0.000 0.293 92 G HA3 0.623 4.583 3.960 0.000 0.000 0.293 92 G C -2.289 172.655 174.900 0.074 0.000 1.437 92 G CA -0.525 44.583 45.100 0.013 0.000 0.852 92 G HN 0.153 nan 8.290 nan 0.000 0.499 93 L N 0.003 121.265 121.223 0.066 0.000 2.409 93 L HA 0.846 5.186 4.340 0.000 0.000 0.262 93 L C -1.229 175.583 176.870 -0.097 0.000 0.992 93 L CA -0.903 53.921 54.840 -0.027 0.000 0.817 93 L CB 2.026 44.060 42.059 -0.040 0.000 1.350 93 L HN 0.487 nan 8.230 nan 0.000 0.411 94 I N 4.714 125.197 120.570 -0.144 0.000 2.641 94 I HA 0.424 4.595 4.170 0.000 0.000 0.275 94 I C -0.084 175.931 176.117 -0.170 0.000 1.129 94 I CA -0.562 60.606 61.300 -0.219 0.000 1.094 94 I CB 1.624 39.417 38.000 -0.344 0.000 1.232 94 I HN 0.791 nan 8.210 nan 0.000 0.503 95 A N 4.196 126.934 122.820 -0.138 0.000 2.544 95 A HA 0.160 4.480 4.320 0.000 0.000 0.301 95 A C 0.963 178.501 177.584 -0.077 0.000 1.368 95 A CA 0.029 52.004 52.037 -0.103 0.000 1.045 95 A CB -0.223 18.717 19.000 -0.101 0.000 1.129 95 A HN 0.791 nan 8.150 nan 0.000 0.540 96 N N 2.574 121.255 118.700 -0.032 0.000 2.257 96 N HA 0.049 4.789 4.740 0.000 0.000 0.200 96 N C 0.604 176.145 175.510 0.052 0.000 1.163 96 N CA 0.592 53.666 53.050 0.040 0.000 0.891 96 N CB 0.277 38.853 38.487 0.147 0.000 1.067 96 N HN 0.592 nan 8.380 nan 0.000 0.497 97 A N 0.803 123.638 122.820 0.025 0.000 2.561 97 A HA 0.475 4.795 4.320 0.000 0.000 0.251 97 A C 0.539 178.129 177.584 0.009 0.000 1.062 97 A CA 0.706 52.758 52.037 0.025 0.000 0.761 97 A CB -0.503 18.500 19.000 0.006 0.000 0.986 97 A HN 0.412 nan 8.150 nan 0.000 0.510 98 G N 0.461 109.279 108.800 0.030 0.000 2.696 98 G HA2 0.712 4.672 3.960 0.000 0.000 0.295 98 G HA3 0.712 4.672 3.960 0.000 0.000 0.295 98 G C -0.681 174.235 174.900 0.027 0.000 1.398 98 G CA 0.138 45.255 45.100 0.028 0.000 0.920 98 G HN 1.939 nan 8.290 nan 0.000 0.492 99 V N -1.916 117.989 119.914 -0.016 0.000 3.156 99 V HA 0.997 5.117 4.120 0.000 0.000 0.311 99 V C -0.282 175.843 176.094 0.051 0.000 1.208 99 V CA -0.563 61.710 62.300 -0.044 0.000 1.063 99 V CB 1.508 33.124 31.823 -0.345 0.000 1.098 99 V HN 1.638 nan 8.190 nan 0.000 0.452 100 S N -0.433 115.323 115.700 0.093 0.000 2.552 100 S HA 0.754 5.224 4.470 0.000 0.000 0.272 100 S C -1.776 172.962 174.600 0.230 0.000 1.150 100 S CA -0.272 58.002 58.200 0.123 0.000 0.849 100 S CB 1.787 64.870 63.200 -0.195 0.000 1.113 100 S HN 1.446 nan 8.310 nan 0.000 0.458 101 V N 3.088 123.149 119.914 0.246 0.000 2.540 101 V HA 0.621 4.741 4.120 0.000 0.000 0.302 101 V C -0.714 175.457 176.094 0.128 0.000 1.035 101 V CA -0.611 61.824 62.300 0.225 0.000 0.873 101 V CB 1.840 33.845 31.823 0.304 0.000 0.992 101 V HN 0.736 nan 8.190 nan 0.000 0.428 102 V N 5.529 125.494 119.914 0.085 0.000 2.304 102 V HA 0.579 4.699 4.120 0.000 0.000 0.278 102 V C -0.184 175.932 176.094 0.037 0.000 1.018 102 V CA -0.502 61.829 62.300 0.052 0.000 0.814 102 V CB 0.807 32.656 31.823 0.043 0.000 1.021 102 V HN 0.937 nan 8.190 nan 0.000 0.440 103 K N 4.403 124.813 120.400 0.016 0.000 2.575 103 K HA 0.523 4.843 4.320 0.000 0.000 0.279 103 K C -3.080 173.507 176.600 -0.022 0.000 0.969 103 K CA -1.990 54.299 56.287 0.002 0.000 0.868 103 K CB 2.639 35.142 32.500 0.004 0.000 1.457 103 K HN 0.186 nan 8.250 nan 0.000 0.426 104 P HA -0.088 nan 4.420 nan 0.000 0.265 104 P C 0.039 177.306 177.300 -0.055 0.000 1.187 104 P CA 0.299 63.384 63.100 -0.025 0.000 0.766 104 P CB 0.654 32.346 31.700 -0.013 0.000 0.820 105 A N 3.252 126.033 122.820 -0.065 0.000 1.917 105 A HA -0.221 4.099 4.320 0.000 0.000 0.219 105 A C 1.961 179.499 177.584 -0.077 0.000 1.182 105 A CA 2.588 54.562 52.037 -0.105 0.000 0.633 105 A CB -2.020 16.939 19.000 -0.069 0.000 0.819 105 A HN 0.632 nan 8.150 nan 0.000 0.448 106 T N -2.475 112.056 114.554 -0.039 0.000 2.977 106 T HA -0.077 4.273 4.350 0.000 0.000 0.271 106 T C 1.149 175.841 174.700 -0.013 0.000 1.105 106 T CA 1.477 63.565 62.100 -0.020 0.000 1.116 106 T CB -0.143 68.719 68.868 -0.011 0.000 0.878 106 T HN 0.489 nan 8.240 nan 0.000 0.509 107 E N 0.599 120.787 120.200 -0.020 0.000 2.460 107 E HA 0.323 4.673 4.350 0.000 0.000 0.200 107 E C 0.677 177.283 176.600 0.011 0.000 1.011 107 E CA -0.168 56.232 56.400 -0.001 0.000 0.912 107 E CB -0.046 29.655 29.700 0.001 0.000 0.953 107 E HN 0.544 nan 8.360 nan 0.000 0.494 108 L N 2.524 123.730 121.223 -0.029 0.000 2.525 108 L HA 0.012 4.352 4.340 0.000 0.000 0.278 108 L C 0.962 177.920 176.870 0.146 0.000 1.218 108 L CA 0.326 55.169 54.840 0.005 0.000 0.878 108 L CB 0.113 41.985 42.059 -0.312 0.000 1.127 108 L HN 0.045 nan 8.230 nan 0.000 0.492 109 T N -2.235 112.465 114.554 0.242 0.000 2.937 109 T HA 0.199 4.549 4.350 0.000 0.000 0.283 109 T C 0.964 175.879 174.700 0.358 0.000 1.012 109 T CA -0.692 61.551 62.100 0.239 0.000 0.997 109 T CB 1.409 70.385 68.868 0.180 0.000 1.136 109 T HN 0.495 nan 8.240 nan 0.000 0.551 110 H N 0.320 119.493 119.070 0.172 0.000 2.319 110 H HA -0.083 4.473 4.556 0.000 0.000 0.299 110 H C 2.096 177.552 175.328 0.213 0.000 1.092 110 H CA 2.503 58.638 56.048 0.145 0.000 1.302 110 H CB -0.268 29.529 29.762 0.059 0.000 1.373 110 H HN 0.966 nan 8.280 nan 0.000 0.497 111 E N -0.013 120.378 120.200 0.317 0.000 2.114 111 E HA -0.204 4.146 4.350 0.000 0.000 0.199 111 E C 1.677 178.467 176.600 0.317 0.000 1.008 111 E CA 1.791 58.330 56.400 0.231 0.000 0.810 111 E CB 0.060 29.844 29.700 0.140 0.000 0.739 111 E HN 0.449 nan 8.360 nan 0.000 0.456 112 D N -0.183 120.449 120.400 0.387 0.000 2.097 112 D HA -0.178 4.462 4.640 0.000 0.000 0.195 112 D C 1.696 178.348 176.300 0.586 0.000 0.989 112 D CA 1.073 55.377 54.000 0.508 0.000 0.827 112 D CB -0.571 40.555 40.800 0.545 0.000 0.966 112 D HN 0.255 nan 8.370 nan 0.000 0.456 113 F N 1.858 121.985 119.950 0.296 0.000 2.065 113 F HA -0.259 4.268 4.527 0.000 0.000 0.298 113 F C 2.291 178.112 175.800 0.035 0.000 1.112 113 F CA 2.093 59.909 58.000 -0.308 0.000 1.212 113 F CB -0.269 38.328 39.000 -0.671 0.000 0.975 113 F HN -0.050 nan 8.300 nan 0.000 0.476 114 A N 0.372 123.347 122.820 0.258 0.000 1.892 114 A HA -0.252 4.068 4.320 0.000 0.000 0.218 114 A C 2.122 179.794 177.584 0.147 0.000 1.188 114 A CA 1.806 53.934 52.037 0.153 0.000 0.631 114 A CB -1.683 17.423 19.000 0.176 0.000 0.822 114 A HN 0.577 nan 8.150 nan 0.000 0.447 115 F N 0.933 120.936 119.950 0.088 0.000 2.011 115 F HA -0.215 4.312 4.527 0.000 0.000 0.296 115 F C 2.344 178.190 175.800 0.077 0.000 1.144 115 F CA 2.157 60.212 58.000 0.091 0.000 1.185 115 F CB -0.920 38.155 39.000 0.125 0.000 0.961 115 F HN 0.036 nan 8.300 nan 0.000 0.485 116 V N -0.441 119.459 119.914 -0.024 0.000 2.231 116 V HA -0.368 3.752 4.120 0.000 0.000 0.248 116 V C 2.275 178.227 176.094 -0.238 0.000 1.054 116 V CA 2.428 64.629 62.300 -0.164 0.000 1.015 116 V CB -1.160 30.734 31.823 0.119 0.000 0.638 116 V HN 0.440 nan 8.190 nan 0.000 0.444 117 Y N 0.109 120.184 120.300 -0.376 0.000 2.352 117 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 117 Y C 2.383 178.179 175.900 -0.173 0.000 1.136 117 Y CA 1.322 59.193 58.100 -0.383 0.000 1.227 117 Y CB -0.401 37.598 38.460 -0.767 0.000 0.991 117 Y HN 0.312 nan 8.280 nan 0.000 0.545 118 D N -0.970 119.431 120.400 0.001 0.000 2.144 118 D HA -0.117 4.523 4.640 0.000 0.000 0.200 118 D C 2.170 178.527 176.300 0.095 0.000 0.978 118 D CA 1.091 55.151 54.000 0.098 0.000 0.833 118 D CB 0.011 40.857 40.800 0.077 0.000 0.961 118 D HN 0.159 nan 8.370 nan 0.000 0.470 119 V N 0.568 120.447 119.914 -0.058 0.000 2.403 119 V HA -0.059 4.061 4.120 0.000 0.000 0.239 119 V C 1.717 177.747 176.094 -0.107 0.000 1.041 119 V CA 0.883 63.131 62.300 -0.087 0.000 1.051 119 V CB -0.454 31.262 31.823 -0.180 0.000 0.704 119 V HN 0.007 nan 8.190 nan 0.000 0.472 120 N N -0.051 118.542 118.700 -0.178 0.000 2.364 120 N HA -0.090 4.650 4.740 0.000 0.000 0.183 120 N C 1.219 176.600 175.510 -0.214 0.000 1.022 120 N CA 1.261 54.186 53.050 -0.208 0.000 0.883 120 N CB 0.132 38.442 38.487 -0.296 0.000 0.965 120 N HN 0.396 nan 8.380 nan 0.000 0.438 121 V N -1.673 118.140 119.914 -0.168 0.000 3.102 121 V HA 0.111 4.231 4.120 0.000 0.000 0.225 121 V C 1.312 177.445 176.094 0.066 0.000 1.301 121 V CA -0.107 62.143 62.300 -0.082 0.000 1.308 121 V CB -0.542 31.221 31.823 -0.101 0.000 1.129 121 V HN 0.030 nan 8.190 nan 0.000 0.502 122 F N 2.814 122.763 119.950 -0.002 0.000 2.134 122 F HA 0.045 4.572 4.527 0.000 0.000 0.299 122 F C 2.082 177.950 175.800 0.113 0.000 1.097 122 F CA 1.867 59.917 58.000 0.082 0.000 1.264 122 F CB -0.768 38.268 39.000 0.060 0.000 1.001 122 F HN 0.134 nan 8.300 nan 0.000 0.479 123 G N 0.137 108.908 108.800 -0.048 0.000 2.459 123 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 123 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 123 G C 1.826 176.610 174.900 -0.193 0.000 1.183 123 G CA 1.375 46.383 45.100 -0.152 0.000 0.776 123 G HN 0.322 nan 8.290 nan 0.000 0.552 124 V N 0.725 120.570 119.914 -0.115 0.000 2.252 124 V HA -0.235 3.886 4.120 0.000 0.000 0.249 124 V C 2.381 178.410 176.094 -0.108 0.000 1.056 124 V CA 2.218 64.458 62.300 -0.100 0.000 1.022 124 V CB -0.748 31.036 31.823 -0.064 0.000 0.641 124 V HN 0.408 nan 8.190 nan 0.000 0.445 125 F N 1.880 121.700 119.950 -0.215 0.000 2.095 125 F HA -0.243 4.284 4.527 0.000 0.000 0.298 125 F C 2.292 177.928 175.800 -0.274 0.000 1.104 125 F CA 2.276 60.152 58.000 -0.207 0.000 1.232 125 F CB -0.638 38.240 39.000 -0.204 0.000 0.987 125 F HN 0.210 nan 8.300 nan 0.000 0.475 126 N N 0.004 118.313 118.700 -0.651 0.000 2.043 126 N HA -0.187 4.553 4.740 0.000 0.000 0.193 126 N C 1.753 176.946 175.510 -0.528 0.000 1.037 126 N CA 2.518 55.133 53.050 -0.725 0.000 0.851 126 N CB -0.802 37.289 38.487 -0.660 0.000 1.027 126 N HN 0.402 nan 8.380 nan 0.000 0.422 127 T N -0.321 114.001 114.554 -0.386 0.000 2.746 127 T HA -0.118 4.232 4.350 0.000 0.000 0.267 127 T C 2.244 176.733 174.700 -0.352 0.000 1.039 127 T CA 1.316 63.223 62.100 -0.322 0.000 1.142 127 T CB -0.765 67.959 68.868 -0.241 0.000 0.866 127 T HN 0.349 nan 8.240 nan 0.000 0.444 128 C N 1.475 120.595 119.300 -0.300 0.000 2.432 128 C HA -0.012 4.448 4.460 0.000 0.000 0.277 128 C C 2.945 177.756 174.990 -0.298 0.000 1.249 128 C CA 0.381 59.284 59.018 -0.191 0.000 1.725 128 C CB -0.935 26.847 27.740 0.070 0.000 2.028 128 C HN 0.489 nan 8.230 nan 0.000 0.477 129 R N 1.666 121.933 120.500 -0.388 0.000 2.083 129 R HA -0.133 4.207 4.340 0.000 0.000 0.237 129 R C 2.213 178.241 176.300 -0.452 0.000 1.137 129 R CA 2.248 58.103 56.100 -0.408 0.000 0.951 129 R CB -0.855 29.033 30.300 -0.685 0.000 0.851 129 R HN 0.471 nan 8.270 nan 0.000 0.434 130 A N 0.562 123.114 122.820 -0.447 0.000 1.851 130 A HA -0.143 4.177 4.320 0.000 0.000 0.216 130 A C 2.503 179.786 177.584 -0.502 0.000 1.195 130 A CA 2.106 53.904 52.037 -0.398 0.000 0.622 130 A CB -0.872 17.919 19.000 -0.348 0.000 0.831 130 A HN 0.218 nan 8.150 nan 0.000 0.444 131 V N -0.132 119.403 119.914 -0.631 0.000 2.343 131 V HA -0.232 3.889 4.120 0.000 0.000 0.247 131 V C 3.050 178.415 176.094 -1.216 0.000 1.051 131 V CA 1.968 63.691 62.300 -0.962 0.000 1.036 131 V CB -1.426 29.753 31.823 -1.073 0.000 0.654 131 V HN 0.645 nan 8.190 nan 0.000 0.451 132 A N 0.031 122.228 122.820 -1.038 0.000 1.865 132 A HA -0.260 4.060 4.320 0.000 0.000 0.217 132 A C 2.295 179.478 177.584 -0.667 0.000 1.191 132 A CA 2.132 53.562 52.037 -1.012 0.000 0.623 132 A CB -0.510 17.436 19.000 -1.756 0.000 0.826 132 A HN 0.543 nan 8.150 nan 0.000 0.444 133 K N -0.934 119.144 120.400 -0.537 0.000 2.044 133 K HA -0.198 4.122 4.320 0.000 0.000 0.210 133 K C 1.936 178.378 176.600 -0.263 0.000 1.049 133 K CA 1.541 57.632 56.287 -0.327 0.000 0.927 133 K CB -0.530 31.820 32.500 -0.249 0.000 0.713 133 K HN 0.383 nan 8.250 nan 0.000 0.443 134 L N 0.685 121.711 121.223 -0.328 0.000 1.955 134 L HA -0.210 4.130 4.340 0.000 0.000 0.213 134 L C 2.094 178.908 176.870 -0.094 0.000 1.072 134 L CA 1.809 56.506 54.840 -0.238 0.000 0.755 134 L CB -0.705 41.151 42.059 -0.339 0.000 0.888 134 L HN 0.290 nan 8.230 nan 0.000 0.432 135 W N -0.231 120.947 121.300 -0.203 0.000 2.321 135 W HA -0.221 4.439 4.660 0.000 0.000 0.306 135 W C 2.566 178.983 176.519 -0.170 0.000 1.217 135 W CA 1.212 58.448 57.345 -0.182 0.000 1.257 135 W CB -1.347 27.987 29.460 -0.210 0.000 1.145 135 W HN 0.250 nan 8.180 nan 0.000 0.509 136 L N -0.319 120.907 121.223 0.005 0.000 2.017 136 L HA -0.249 4.091 4.340 0.000 0.000 0.208 136 L C 2.710 179.561 176.870 -0.032 0.000 1.073 136 L CA 1.810 56.621 54.840 -0.048 0.000 0.745 136 L CB -1.111 40.870 42.059 -0.130 0.000 0.894 136 L HN 0.031 nan 8.230 nan 0.000 0.432 137 Q N 0.800 120.571 119.800 -0.048 0.000 2.030 137 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 137 Q C 1.751 177.741 176.000 -0.017 0.000 0.986 137 Q CA 1.830 57.611 55.803 -0.037 0.000 0.843 137 Q CB 0.095 28.801 28.738 -0.053 0.000 0.904 137 Q HN 0.420 nan 8.270 nan 0.000 0.420 138 K N -0.169 120.231 120.400 -0.000 0.000 2.404 138 K HA 0.044 4.364 4.320 0.000 0.000 0.194 138 K C -0.322 176.280 176.600 0.005 0.000 1.023 138 K CA 0.195 56.486 56.287 0.006 0.000 1.094 138 K CB 0.461 32.973 32.500 0.020 0.000 0.841 138 K HN 0.259 nan 8.250 nan 0.000 0.523 139 Q N 0.981 120.785 119.800 0.006 0.000 2.470 139 Q HA -0.204 4.136 4.340 0.000 0.000 0.294 139 Q C -1.049 174.935 176.000 -0.026 0.000 1.356 139 Q CA 0.544 56.342 55.803 -0.007 0.000 0.805 139 Q CB -1.624 27.105 28.738 -0.014 0.000 1.157 139 Q HN 0.430 nan 8.270 nan 0.000 0.431 140 Q N 0.463 120.255 119.800 -0.013 0.000 2.256 140 Q HA 0.473 4.813 4.340 0.000 0.000 0.257 140 Q C -0.221 175.621 176.000 -0.263 0.000 0.936 140 Q CA -0.508 55.224 55.803 -0.118 0.000 0.903 140 Q CB 1.728 30.422 28.738 -0.073 0.000 1.263 140 Q HN 0.082 nan 8.270 nan 0.000 0.440 141 K N 0.349 120.532 120.400 -0.362 0.000 2.090 141 K HA 0.702 5.023 4.320 0.000 0.000 0.250 141 K C -0.082 175.982 176.600 -0.893 0.000 1.004 141 K CA -0.369 55.660 56.287 -0.431 0.000 0.919 141 K CB 1.084 33.421 32.500 -0.272 0.000 1.045 141 K HN 0.787 nan 8.250 nan 0.000 0.471 142 G N -0.635 107.642 108.800 -0.871 0.000 2.523 142 G HA2 0.352 4.312 3.960 0.000 0.000 0.291 142 G HA3 0.352 4.312 3.960 0.000 0.000 0.291 142 G C -1.746 172.840 174.900 -0.523 0.000 1.450 142 G CA -0.481 43.853 45.100 -1.277 0.000 0.790 142 G HN 0.361 nan 8.290 nan 0.000 0.496 143 S N -0.625 114.893 115.700 -0.303 0.000 2.557 143 S HA 0.753 5.223 4.470 0.000 0.000 0.291 143 S C -0.761 173.899 174.600 0.099 0.000 1.116 143 S CA -0.641 57.535 58.200 -0.040 0.000 0.992 143 S CB 0.755 63.917 63.200 -0.064 0.000 1.028 143 S HN 0.532 nan 8.310 nan 0.000 0.484 144 I N 4.057 124.714 120.570 0.144 0.000 2.433 144 I HA 0.493 4.663 4.170 0.000 0.000 0.292 144 I C -0.879 175.253 176.117 0.024 0.000 1.001 144 I CA -0.939 60.432 61.300 0.118 0.000 1.119 144 I CB 2.154 40.261 38.000 0.178 0.000 1.289 144 I HN 0.304 nan 8.210 nan 0.000 0.438 145 V N 7.124 127.009 119.914 -0.048 0.000 2.350 145 V HA 0.298 4.418 4.120 0.000 0.000 0.285 145 V C -0.062 175.956 176.094 -0.128 0.000 1.014 145 V CA -0.644 61.595 62.300 -0.101 0.000 0.831 145 V CB 1.724 33.436 31.823 -0.185 0.000 1.000 145 V HN 0.382 nan 8.190 nan 0.000 0.433 146 V N 3.979 123.842 119.914 -0.086 0.000 2.465 146 V HA 0.285 4.405 4.120 0.000 0.000 0.279 146 V C 0.688 176.729 176.094 -0.088 0.000 1.045 146 V CA -0.290 61.958 62.300 -0.087 0.000 0.938 146 V CB 1.763 33.546 31.823 -0.066 0.000 0.986 146 V HN 0.872 nan 8.190 nan 0.000 0.467 147 T N 4.388 118.896 114.554 -0.077 0.000 2.776 147 T HA 0.195 4.545 4.350 0.000 0.000 0.292 147 T C 0.631 175.315 174.700 -0.027 0.000 0.921 147 T CA 0.280 62.370 62.100 -0.018 0.000 1.038 147 T CB 0.894 69.801 68.868 0.064 0.000 0.910 147 T HN 0.781 nan 8.240 nan 0.000 0.536 148 S N 2.829 118.499 115.700 -0.049 0.000 3.757 148 S HA 0.753 5.223 4.470 0.000 0.000 0.190 148 S C 0.329 174.899 174.600 -0.050 0.000 0.948 148 S CA -0.236 57.913 58.200 -0.084 0.000 1.592 148 S CB 0.618 63.746 63.200 -0.120 0.000 0.656 148 S HN 0.710 nan 8.310 nan 0.000 0.640 149 S N -1.262 114.410 115.700 -0.047 0.000 2.683 149 S HA 0.184 4.654 4.470 0.000 0.000 0.278 149 S C 0.307 174.956 174.600 0.082 0.000 1.059 149 S CA 0.069 58.276 58.200 0.011 0.000 0.847 149 S CB 0.167 63.368 63.200 0.002 0.000 1.078 149 S HN 0.719 nan 8.310 nan 0.000 0.456 150 M N 1.804 121.479 119.600 0.124 0.000 2.460 150 M HA 0.143 4.623 4.480 0.000 0.000 0.263 150 M C 1.218 177.564 176.300 0.078 0.000 1.071 150 M CA 1.657 57.076 55.300 0.199 0.000 1.096 150 M CB -0.651 31.979 32.600 0.048 0.000 1.408 150 M HN 0.364 nan 8.290 nan 0.000 0.463 151 S N 1.410 117.128 115.700 0.030 0.000 2.537 151 S HA -0.075 4.395 4.470 0.000 0.000 0.240 151 S C 2.002 176.605 174.600 0.004 0.000 0.981 151 S CA 1.301 59.515 58.200 0.023 0.000 0.948 151 S CB -0.524 62.716 63.200 0.068 0.000 0.759 151 S HN 0.817 nan 8.310 nan 0.000 0.531 152 S N 0.794 116.507 115.700 0.023 0.000 2.481 152 S HA 0.017 4.487 4.470 0.000 0.000 0.231 152 S C 1.605 176.238 174.600 0.055 0.000 0.996 152 S CA 0.359 58.572 58.200 0.021 0.000 0.942 152 S CB -0.044 63.177 63.200 0.036 0.000 0.768 152 S HN 0.390 nan 8.310 nan 0.000 0.520 153 Q N 0.611 120.448 119.800 0.062 0.000 2.431 153 Q HA 0.466 4.806 4.340 0.000 0.000 0.244 153 Q C 0.999 177.000 176.000 0.003 0.000 0.880 153 Q CA 0.403 56.218 55.803 0.020 0.000 0.954 153 Q CB 0.560 29.267 28.738 -0.051 0.000 1.105 153 Q HN 0.807 nan 8.270 nan 0.000 0.558 154 I N -2.607 117.967 120.570 0.007 0.000 3.002 154 I HA 0.504 4.674 4.170 0.000 0.000 0.310 154 I C -0.661 175.488 176.117 0.053 0.000 1.087 154 I CA -1.380 59.935 61.300 0.024 0.000 1.017 154 I CB 1.787 39.797 38.000 0.016 0.000 1.226 154 I HN -0.308 nan 8.210 nan 0.000 0.443 155 I N 2.942 123.555 120.570 0.071 0.000 2.331 155 I HA 0.329 4.500 4.170 0.000 0.000 0.292 155 I C -0.074 176.116 176.117 0.121 0.000 0.998 155 I CA -0.298 61.059 61.300 0.095 0.000 1.267 155 I CB 0.579 38.631 38.000 0.087 0.000 1.386 155 I HN 0.681 nan 8.210 nan 0.000 0.476 156 N N 4.952 123.741 118.700 0.148 0.000 2.444 156 N HA 0.224 4.964 4.740 0.000 0.000 0.255 156 N C -0.268 175.370 175.510 0.214 0.000 1.255 156 N CA -0.281 52.898 53.050 0.215 0.000 0.933 156 N CB 0.678 39.315 38.487 0.250 0.000 1.143 156 N HN 0.475 nan 8.380 nan 0.000 0.453 157 Q N -0.307 119.655 119.800 0.269 0.000 2.266 157 Q HA 0.376 4.716 4.340 0.000 0.000 0.261 157 Q C -0.060 176.092 176.000 0.253 0.000 0.985 157 Q CA -0.558 55.393 55.803 0.246 0.000 0.873 157 Q CB 1.709 30.653 28.738 0.345 0.000 1.306 157 Q HN 0.803 nan 8.270 nan 0.000 0.447 158 S N -1.066 114.723 115.700 0.149 0.000 2.526 158 S HA 0.194 4.664 4.470 0.000 0.000 0.220 158 S C 0.363 174.938 174.600 -0.041 0.000 1.017 158 S CA 0.122 58.383 58.200 0.101 0.000 0.930 158 S CB 0.436 63.671 63.200 0.058 0.000 0.856 158 S HN 0.592 nan 8.310 nan 0.000 0.497 159 S N 0.321 115.862 115.700 -0.265 0.000 2.615 159 S HA 0.561 5.031 4.470 0.000 0.000 0.268 159 S C -1.155 172.970 174.600 -0.793 0.000 1.146 159 S CA -1.026 56.730 58.200 -0.741 0.000 0.818 159 S CB 0.430 63.444 63.200 -0.310 0.000 1.111 159 S HN 0.419 nan 8.310 nan 0.000 0.465 160 L N 3.203 124.002 121.223 -0.707 0.000 2.628 160 L HA 0.263 4.603 4.340 0.000 0.000 0.274 160 L C 1.202 178.035 176.870 -0.062 0.000 1.209 160 L CA 1.670 56.413 54.840 -0.162 0.000 0.930 160 L CB -1.158 40.869 42.059 -0.053 0.000 1.183 160 L HN 0.998 nan 8.230 nan 0.000 0.492 161 N N 2.356 121.073 118.700 0.028 0.000 2.681 161 N HA -0.174 4.566 4.740 0.000 0.000 0.250 161 N C 0.076 175.591 175.510 0.009 0.000 1.133 161 N CA 0.601 53.667 53.050 0.026 0.000 0.732 161 N CB -0.619 37.874 38.487 0.010 0.000 1.107 161 N HN 0.887 nan 8.380 nan 0.000 0.559 162 G N -0.015 108.782 108.800 -0.006 0.000 2.544 162 G HA2 0.466 4.426 3.960 0.000 0.000 0.313 162 G HA3 0.466 4.426 3.960 0.000 0.000 0.313 162 G C -0.496 174.421 174.900 0.028 0.000 1.316 162 G CA -0.048 45.046 45.100 -0.011 0.000 0.944 162 G HN 0.196 nan 8.290 nan 0.000 0.489 163 S N 1.119 116.843 115.700 0.041 0.000 2.585 163 S HA 0.354 4.824 4.470 0.000 0.000 0.273 163 S C 0.022 174.663 174.600 0.069 0.000 1.339 163 S CA -0.501 57.739 58.200 0.067 0.000 1.028 163 S CB 0.898 64.133 63.200 0.058 0.000 0.906 163 S HN 0.602 nan 8.310 nan 0.000 0.528 164 L N 4.789 126.071 121.223 0.098 0.000 2.255 164 L HA 0.373 4.713 4.340 0.000 0.000 0.289 164 L C 0.426 177.345 176.870 0.081 0.000 1.046 164 L CA 0.034 54.931 54.840 0.096 0.000 0.816 164 L CB 0.721 42.862 42.059 0.137 0.000 1.197 164 L HN 0.833 nan 8.230 nan 0.000 0.427 165 T N 2.557 117.144 114.554 0.054 0.000 2.840 165 T HA 0.304 4.654 4.350 0.000 0.000 0.276 165 T C 0.159 174.882 174.700 0.039 0.000 0.912 165 T CA -0.333 61.789 62.100 0.037 0.000 1.116 165 T CB -0.251 68.624 68.868 0.012 0.000 0.895 165 T HN 0.752 nan 8.240 nan 0.000 0.570 166 Q N 1.651 121.491 119.800 0.065 0.000 2.556 166 Q HA 0.239 4.579 4.340 0.000 0.000 0.301 166 Q C 0.819 176.913 176.000 0.158 0.000 0.768 166 Q CA -0.559 55.307 55.803 0.105 0.000 1.054 166 Q CB -0.236 28.584 28.738 0.137 0.000 1.425 166 Q HN 0.486 nan 8.270 nan 0.000 0.378 167 V N -2.777 117.175 119.914 0.063 0.000 2.453 167 V HA -0.231 3.889 4.120 0.000 0.000 0.252 167 V C 1.687 177.983 176.094 0.336 0.000 1.068 167 V CA 1.551 63.929 62.300 0.131 0.000 1.070 167 V CB -1.161 30.693 31.823 0.051 0.000 0.664 167 V HN 0.511 nan 8.190 nan 0.000 0.461 168 F N -1.010 119.099 119.950 0.265 0.000 2.259 168 F HA -0.038 4.489 4.527 0.000 0.000 0.298 168 F C 2.446 178.361 175.800 0.192 0.000 1.088 168 F CA 1.559 59.773 58.000 0.357 0.000 1.358 168 F CB -0.301 38.939 39.000 0.401 0.000 1.040 168 F HN 0.256 nan 8.300 nan 0.000 0.505 169 Y N 1.676 122.117 120.300 0.235 0.000 2.109 169 Y HA -0.230 4.320 4.550 0.000 0.000 0.285 169 Y C 2.285 178.203 175.900 0.031 0.000 1.131 169 Y CA 1.651 59.793 58.100 0.069 0.000 1.121 169 Y CB -0.926 37.574 38.460 0.067 0.000 0.987 169 Y HN -0.066 nan 8.280 nan 0.000 0.495 170 N N -0.045 118.709 118.700 0.090 0.000 2.061 170 N HA -0.214 4.526 4.740 0.000 0.000 0.193 170 N C 2.007 177.488 175.510 -0.047 0.000 1.030 170 N CA 2.133 55.174 53.050 -0.015 0.000 0.856 170 N CB -0.494 38.061 38.487 0.115 0.000 1.023 170 N HN 0.530 nan 8.380 nan 0.000 0.424 171 S N 0.802 116.550 115.700 0.081 0.000 2.402 171 S HA -0.106 4.365 4.470 0.000 0.000 0.229 171 S C 2.199 176.804 174.600 0.009 0.000 1.021 171 S CA 1.391 59.669 58.200 0.129 0.000 0.974 171 S CB -0.459 62.932 63.200 0.318 0.000 0.800 171 S HN 0.427 nan 8.310 nan 0.000 0.484 172 S N 1.828 117.384 115.700 -0.241 0.000 2.423 172 S HA 0.044 4.514 4.470 0.000 0.000 0.231 172 S C 1.812 176.171 174.600 -0.402 0.000 1.014 172 S CA 0.418 58.234 58.200 -0.640 0.000 0.965 172 S CB -0.327 62.239 63.200 -1.058 0.000 0.785 172 S HN 0.313 nan 8.310 nan 0.000 0.495 173 K N 1.808 121.980 120.400 -0.380 0.000 2.103 173 K HA 0.284 4.604 4.320 0.000 0.000 0.204 173 K C 2.465 178.964 176.600 -0.167 0.000 1.052 173 K CA 1.162 57.260 56.287 -0.315 0.000 0.945 173 K CB -1.095 31.166 32.500 -0.398 0.000 0.722 173 K HN 0.493 nan 8.250 nan 0.000 0.443 174 A N 1.563 124.317 122.820 -0.109 0.000 1.902 174 A HA -0.087 4.233 4.320 0.000 0.000 0.217 174 A C 2.420 179.978 177.584 -0.044 0.000 1.181 174 A CA 2.070 54.081 52.037 -0.043 0.000 0.623 174 A CB -0.640 18.361 19.000 0.002 0.000 0.818 174 A HN 0.271 nan 8.150 nan 0.000 0.443 175 A N -1.022 121.773 122.820 -0.043 0.000 1.883 175 A HA -0.237 4.083 4.320 0.000 0.000 0.217 175 A C 2.412 179.959 177.584 -0.062 0.000 1.186 175 A CA 1.763 53.786 52.037 -0.024 0.000 0.624 175 A CB -1.499 17.512 19.000 0.019 0.000 0.822 175 A HN 0.776 nan 8.150 nan 0.000 0.444 176 C N -0.587 118.648 119.300 -0.108 0.000 2.393 176 C HA -0.121 4.339 4.460 0.000 0.000 0.276 176 C C 3.141 178.076 174.990 -0.092 0.000 1.215 176 C CA 1.876 60.828 59.018 -0.109 0.000 1.743 176 C CB -1.311 26.340 27.740 -0.149 0.000 2.044 176 C HN 0.577 nan 8.230 nan 0.000 0.464 177 S N 0.142 115.785 115.700 -0.096 0.000 2.399 177 S HA -0.174 4.296 4.470 0.000 0.000 0.231 177 S C 1.603 176.153 174.600 -0.083 0.000 1.022 177 S CA 1.790 59.931 58.200 -0.098 0.000 0.983 177 S CB -0.673 62.468 63.200 -0.098 0.000 0.803 177 S HN 0.818 nan 8.310 nan 0.000 0.480 178 N N 0.948 119.609 118.700 -0.065 0.000 2.216 178 N HA -0.027 4.713 4.740 0.000 0.000 0.183 178 N C 1.693 177.161 175.510 -0.071 0.000 1.017 178 N CA 0.559 53.574 53.050 -0.059 0.000 0.861 178 N CB -0.262 38.201 38.487 -0.040 0.000 0.986 178 N HN 0.205 nan 8.380 nan 0.000 0.428 179 L N 0.317 121.499 121.223 -0.068 0.000 2.042 179 L HA -0.100 4.240 4.340 0.000 0.000 0.210 179 L C 1.907 178.718 176.870 -0.097 0.000 1.076 179 L CA 1.360 56.157 54.840 -0.072 0.000 0.749 179 L CB -0.660 41.374 42.059 -0.041 0.000 0.893 179 L HN 0.062 nan 8.230 nan 0.000 0.432 180 V N -0.101 119.760 119.914 -0.088 0.000 2.324 180 V HA -0.360 3.760 4.120 0.000 0.000 0.250 180 V C 2.571 178.598 176.094 -0.112 0.000 1.060 180 V CA 2.329 64.574 62.300 -0.091 0.000 1.042 180 V CB -0.701 31.078 31.823 -0.073 0.000 0.650 180 V HN 0.527 nan 8.190 nan 0.000 0.450 181 K N 0.074 120.411 120.400 -0.106 0.000 2.057 181 K HA -0.060 4.260 4.320 0.000 0.000 0.206 181 K C 2.298 178.815 176.600 -0.138 0.000 1.050 181 K CA 1.357 57.580 56.287 -0.106 0.000 0.935 181 K CB -0.652 31.796 32.500 -0.087 0.000 0.715 181 K HN 0.538 nan 8.250 nan 0.000 0.439 182 G N 1.792 110.502 108.800 -0.150 0.000 2.418 182 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 182 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 182 G C 1.524 176.239 174.900 -0.308 0.000 1.158 182 G CA 0.625 45.616 45.100 -0.181 0.000 0.771 182 G HN 0.066 nan 8.290 nan 0.000 0.545 183 L N 0.572 121.548 121.223 -0.413 0.000 2.027 183 L HA -0.002 4.338 4.340 0.000 0.000 0.206 183 L C 3.425 179.876 176.870 -0.699 0.000 1.074 183 L CA 0.973 55.298 54.840 -0.857 0.000 0.745 183 L CB -0.552 40.963 42.059 -0.906 0.000 0.898 183 L HN 0.295 nan 8.230 nan 0.000 0.433 184 A N 0.303 122.937 122.820 -0.311 0.000 1.940 184 A HA -0.205 4.115 4.320 0.000 0.000 0.219 184 A C 2.552 180.065 177.584 -0.119 0.000 1.176 184 A CA 1.820 53.783 52.037 -0.123 0.000 0.631 184 A CB -0.670 18.290 19.000 -0.066 0.000 0.814 184 A HN 0.419 nan 8.150 nan 0.000 0.446 185 A N -0.210 122.511 122.820 -0.165 0.000 1.883 185 A HA -0.209 4.112 4.320 0.000 0.000 0.217 185 A C 1.949 179.475 177.584 -0.097 0.000 1.186 185 A CA 1.765 53.733 52.037 -0.115 0.000 0.624 185 A CB -0.521 18.410 19.000 -0.115 0.000 0.822 185 A HN 0.643 nan 8.150 nan 0.000 0.444 186 E N -1.730 118.356 120.200 -0.190 0.000 2.216 186 E HA -0.125 4.225 4.350 0.000 0.000 0.192 186 E C 1.391 178.074 176.600 0.138 0.000 0.988 186 E CA 0.751 57.098 56.400 -0.089 0.000 0.834 186 E CB -0.069 29.527 29.700 -0.173 0.000 0.772 186 E HN 0.879 nan 8.360 nan 0.000 0.479 187 W N -0.114 121.199 121.300 0.021 0.000 3.211 187 W HA 0.392 5.052 4.660 0.000 0.000 0.292 187 W C 1.968 178.499 176.519 0.020 0.000 1.268 187 W CA -0.205 57.158 57.345 0.029 0.000 1.702 187 W CB -0.607 28.881 29.460 0.047 0.000 1.092 187 W HN 0.042 nan 8.180 nan 0.000 0.643 188 A N 1.244 124.172 122.820 0.180 0.000 1.917 188 A HA -0.269 4.051 4.320 0.000 0.000 0.219 188 A C 2.240 179.874 177.584 0.083 0.000 1.182 188 A CA 2.925 55.021 52.037 0.099 0.000 0.633 188 A CB -1.064 17.957 19.000 0.034 0.000 0.819 188 A HN 0.220 nan 8.150 nan 0.000 0.448 189 S N -0.207 115.545 115.700 0.087 0.000 2.419 189 S HA 0.148 4.619 4.470 0.000 0.000 0.233 189 S C 1.508 176.146 174.600 0.062 0.000 1.016 189 S CA 0.980 59.219 58.200 0.065 0.000 0.974 189 S CB -0.489 62.749 63.200 0.063 0.000 0.786 189 S HN 1.061 nan 8.310 nan 0.000 0.492 190 A N 0.817 123.689 122.820 0.087 0.000 2.579 190 A HA 0.622 4.942 4.320 0.000 0.000 0.273 190 A C 1.460 179.064 177.584 0.034 0.000 1.363 190 A CA 0.067 52.138 52.037 0.057 0.000 0.953 190 A CB -1.500 17.537 19.000 0.061 0.000 1.034 190 A HN 1.354 nan 8.150 nan 0.000 0.536 191 G N -0.093 108.725 108.800 0.030 0.000 2.361 191 G HA2 -0.261 3.699 3.960 0.000 0.000 0.294 191 G HA3 -0.261 3.699 3.960 0.000 0.000 0.294 191 G C 0.052 174.944 174.900 -0.013 0.000 1.004 191 G CA 0.868 45.967 45.100 -0.001 0.000 0.870 191 G HN 0.589 nan 8.290 nan 0.000 0.510 192 I N -0.235 120.371 120.570 0.061 0.000 2.378 192 I HA 0.439 4.609 4.170 0.000 0.000 0.291 192 I C 0.631 176.842 176.117 0.156 0.000 0.992 192 I CA -0.816 60.547 61.300 0.105 0.000 1.154 192 I CB 1.443 39.578 38.000 0.225 0.000 1.315 192 I HN 0.018 nan 8.210 nan 0.000 0.448 193 R N 5.032 125.600 120.500 0.112 0.000 2.589 193 R HA 0.771 5.112 4.340 0.000 0.000 0.293 193 R C -1.313 175.075 176.300 0.146 0.000 0.963 193 R CA -0.825 55.336 56.100 0.102 0.000 0.905 193 R CB 2.523 32.846 30.300 0.039 0.000 1.144 193 R HN 0.326 nan 8.270 nan 0.000 0.459 194 V N 2.808 122.793 119.914 0.117 0.000 2.577 194 V HA 0.461 4.581 4.120 0.000 0.000 0.303 194 V C -0.511 175.615 176.094 0.053 0.000 1.042 194 V CA -0.973 61.389 62.300 0.103 0.000 0.872 194 V CB 1.875 33.755 31.823 0.095 0.000 0.998 194 V HN 0.800 nan 8.190 nan 0.000 0.423 195 N N 1.737 120.467 118.700 0.051 0.000 2.525 195 N HA 0.800 5.540 4.740 0.000 0.000 0.270 195 N C -0.940 174.593 175.510 0.038 0.000 1.321 195 N CA -0.484 52.613 53.050 0.078 0.000 0.797 195 N CB 2.810 41.394 38.487 0.161 0.000 1.529 195 N HN 0.816 nan 8.380 nan 0.000 0.491 196 A N 0.914 123.755 122.820 0.034 0.000 2.342 196 A HA 0.634 4.954 4.320 0.000 0.000 0.323 196 A C -0.883 176.691 177.584 -0.017 0.000 1.125 196 A CA -0.615 51.398 52.037 -0.040 0.000 0.785 196 A CB 0.822 19.748 19.000 -0.123 0.000 1.221 196 A HN 0.618 nan 8.150 nan 0.000 0.463 197 L N 2.244 123.447 121.223 -0.033 0.000 2.305 197 L HA 0.610 4.950 4.340 0.000 0.000 0.284 197 L C -0.626 176.222 176.870 -0.038 0.000 1.013 197 L CA -0.139 54.700 54.840 -0.000 0.000 0.819 197 L CB 1.630 43.718 42.059 0.047 0.000 1.227 197 L HN 0.588 nan 8.230 nan 0.000 0.417 198 S N 6.086 121.726 115.700 -0.100 0.000 2.622 198 S HA 0.444 4.914 4.470 0.000 0.000 0.283 198 S C -2.487 172.152 174.600 0.064 0.000 1.197 198 S CA -1.063 57.101 58.200 -0.060 0.000 1.146 198 S CB 1.264 64.340 63.200 -0.207 0.000 1.007 198 S HN 0.476 nan 8.310 nan 0.000 0.478 199 P HA 0.274 nan 4.420 nan 0.000 0.272 199 P C 0.658 177.953 177.300 -0.007 0.000 1.230 199 P CA -0.041 63.086 63.100 0.046 0.000 0.788 199 P CB 0.559 32.282 31.700 0.037 0.000 0.949 200 G N -0.232 108.532 108.800 -0.061 0.000 2.773 200 G HA2 0.244 4.204 3.960 0.000 0.000 0.186 200 G HA3 0.244 4.204 3.960 0.000 0.000 0.186 200 G C -0.977 173.720 174.900 -0.337 0.000 1.411 200 G CA -0.485 44.498 45.100 -0.195 0.000 1.054 200 G HN 0.383 nan 8.290 nan 0.000 0.579 201 Y N 0.267 120.367 120.300 -0.334 0.000 2.637 201 Y HA 0.356 4.906 4.550 0.000 0.000 0.350 201 Y C 0.392 175.870 175.900 -0.703 0.000 1.069 201 Y CA -0.134 57.499 58.100 -0.778 0.000 1.397 201 Y CB 0.557 38.134 38.460 -1.470 0.000 1.163 201 Y HN -0.027 nan 8.280 nan 0.000 0.527 202 V N 3.964 123.741 119.914 -0.229 0.000 2.547 202 V HA 0.226 4.346 4.120 0.000 0.000 0.299 202 V C -0.046 176.186 176.094 0.229 0.000 1.040 202 V CA -1.417 60.889 62.300 0.011 0.000 0.913 202 V CB 1.589 33.414 31.823 0.003 0.000 0.992 202 V HN 0.641 nan 8.190 nan 0.000 0.449 203 N N 3.090 121.948 118.700 0.264 0.000 2.470 203 N HA 0.446 5.186 4.740 0.000 0.000 0.268 203 N C -0.005 175.576 175.510 0.118 0.000 1.136 203 N CA 0.086 53.277 53.050 0.234 0.000 0.961 203 N CB 1.485 40.064 38.487 0.154 0.000 1.067 203 N HN 0.994 nan 8.380 nan 0.000 0.468 204 T N -2.274 112.339 114.554 0.098 0.000 2.843 204 T HA 0.267 4.617 4.350 0.000 0.000 0.302 204 T C 0.535 175.247 174.700 0.020 0.000 1.232 204 T CA -0.823 61.309 62.100 0.054 0.000 1.009 204 T CB 1.520 70.425 68.868 0.062 0.000 1.254 204 T HN 0.178 nan 8.240 nan 0.000 0.504 205 D N 0.732 121.140 120.400 0.013 0.000 2.149 205 D HA -0.203 4.437 4.640 0.000 0.000 0.194 205 D C 1.794 178.063 176.300 -0.052 0.000 1.001 205 D CA 1.777 55.767 54.000 -0.016 0.000 0.849 205 D CB -0.118 40.708 40.800 0.044 0.000 0.939 205 D HN 0.613 nan 8.370 nan 0.000 0.449 206 Q N 0.167 119.989 119.800 0.037 0.000 2.181 206 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 206 Q C 2.221 178.230 176.000 0.015 0.000 0.980 206 Q CA 1.339 57.188 55.803 0.076 0.000 0.862 206 Q CB -0.501 28.293 28.738 0.094 0.000 0.905 206 Q HN 0.240 nan 8.270 nan 0.000 0.429 207 T N 0.428 114.978 114.554 -0.007 0.000 2.720 207 T HA -0.188 4.162 4.350 0.000 0.000 0.268 207 T C 1.736 176.365 174.700 -0.120 0.000 1.037 207 T CA 1.334 63.424 62.100 -0.017 0.000 1.144 207 T CB -0.394 68.482 68.868 0.014 0.000 0.864 207 T HN 0.451 nan 8.240 nan 0.000 0.444 208 A N 0.674 123.340 122.820 -0.256 0.000 2.248 208 A HA -0.080 4.241 4.320 0.000 0.000 0.210 208 A C 1.369 178.751 177.584 -0.337 0.000 1.174 208 A CA 0.916 52.748 52.037 -0.342 0.000 0.750 208 A CB -0.420 18.317 19.000 -0.439 0.000 0.780 208 A HN 0.582 nan 8.150 nan 0.000 0.478 209 H N -1.326 117.746 119.070 0.005 0.000 2.923 209 H HA 0.248 4.804 4.556 0.000 0.000 0.268 209 H C 0.679 176.013 175.328 0.011 0.000 1.148 209 H CA 0.160 56.212 56.048 0.008 0.000 1.146 209 H CB -0.420 29.351 29.762 0.015 0.000 1.607 209 H HN 0.747 nan 8.280 nan 0.000 0.566 210 M N -0.353 119.296 119.600 0.081 0.000 2.245 210 M HA 0.324 4.804 4.480 0.000 0.000 0.292 210 M C -0.003 176.319 176.300 0.038 0.000 1.176 210 M CA -0.642 54.695 55.300 0.062 0.000 1.035 210 M CB 0.941 33.573 32.600 0.054 0.000 1.440 210 M HN -0.251 nan 8.290 nan 0.000 0.494 211 D N 0.836 121.256 120.400 0.034 0.000 2.425 211 D HA 0.099 4.739 4.640 0.000 0.000 0.247 211 D C 0.397 176.698 176.300 0.001 0.000 1.147 211 D CA 0.269 54.281 54.000 0.019 0.000 0.879 211 D CB 1.028 41.841 40.800 0.021 0.000 1.179 211 D HN 0.634 nan 8.370 nan 0.000 0.456 212 K N 2.886 123.281 120.400 -0.009 0.000 2.103 212 K HA -0.069 4.251 4.320 0.000 0.000 0.204 212 K C 1.717 178.304 176.600 -0.022 0.000 1.052 212 K CA 0.654 56.924 56.287 -0.029 0.000 0.945 212 K CB 0.216 32.699 32.500 -0.028 0.000 0.722 212 K HN 0.376 nan 8.250 nan 0.000 0.443 213 K N 1.028 121.424 120.400 -0.007 0.000 2.103 213 K HA -0.094 4.226 4.320 0.000 0.000 0.207 213 K C 2.151 178.765 176.600 0.023 0.000 1.048 213 K CA 1.199 57.488 56.287 0.002 0.000 0.930 213 K CB -0.160 32.338 32.500 -0.004 0.000 0.716 213 K HN 0.121 nan 8.250 nan 0.000 0.444 214 I N 0.510 121.095 120.570 0.023 0.000 2.110 214 I HA -0.278 3.892 4.170 0.000 0.000 0.236 214 I C 2.713 178.863 176.117 0.054 0.000 1.068 214 I CA 1.072 62.405 61.300 0.056 0.000 1.333 214 I CB -0.365 37.667 38.000 0.053 0.000 1.054 214 I HN 0.169 nan 8.210 nan 0.000 0.402 215 R N 1.081 121.577 120.500 -0.006 0.000 2.140 215 R HA -0.261 4.079 4.340 0.000 0.000 0.250 215 R C 1.857 178.062 176.300 -0.158 0.000 1.150 215 R CA 2.472 58.507 56.100 -0.108 0.000 0.966 215 R CB -0.328 29.858 30.300 -0.190 0.000 0.869 215 R HN 0.372 nan 8.270 nan 0.000 0.445 216 D N -0.817 119.529 120.400 -0.090 0.000 2.084 216 D HA -0.181 4.459 4.640 0.000 0.000 0.194 216 D C 1.792 178.075 176.300 -0.028 0.000 0.990 216 D CA 1.675 55.632 54.000 -0.073 0.000 0.826 216 D CB -0.715 40.064 40.800 -0.034 0.000 0.971 216 D HN 0.457 nan 8.370 nan 0.000 0.453 217 H N 1.279 120.317 119.070 -0.054 0.000 2.319 217 H HA -0.119 4.438 4.556 0.000 0.000 0.297 217 H C 1.917 177.217 175.328 -0.048 0.000 1.097 217 H CA 2.110 58.136 56.048 -0.037 0.000 1.285 217 H CB -0.094 29.654 29.762 -0.024 0.000 1.368 217 H HN 0.150 nan 8.280 nan 0.000 0.495 218 Q N -0.562 119.149 119.800 -0.149 0.000 2.234 218 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 218 Q C 2.356 178.218 176.000 -0.230 0.000 0.980 218 Q CA 1.138 56.741 55.803 -0.333 0.000 0.869 218 Q CB -0.074 28.442 28.738 -0.369 0.000 0.912 218 Q HN 0.655 nan 8.270 nan 0.000 0.436 219 A N 0.919 123.701 122.820 -0.064 0.000 2.123 219 A HA -0.058 4.262 4.320 0.000 0.000 0.214 219 A C 2.202 179.777 177.584 -0.015 0.000 1.152 219 A CA 0.932 52.988 52.037 0.030 0.000 0.728 219 A CB -0.182 18.802 19.000 -0.027 0.000 0.814 219 A HN 0.392 nan 8.150 nan 0.000 0.464 220 S N -0.395 115.247 115.700 -0.097 0.000 2.423 220 S HA -0.079 4.391 4.470 0.000 0.000 0.231 220 S C 1.096 175.668 174.600 -0.047 0.000 1.014 220 S CA 1.324 59.477 58.200 -0.077 0.000 0.965 220 S CB -0.523 62.612 63.200 -0.108 0.000 0.785 220 S HN 0.652 nan 8.310 nan 0.000 0.495 221 N N 0.199 118.870 118.700 -0.049 0.000 2.328 221 N HA 0.386 5.126 4.740 0.000 0.000 0.247 221 N C -1.073 174.614 175.510 0.294 0.000 1.165 221 N CA -0.173 52.925 53.050 0.079 0.000 0.873 221 N CB 0.358 38.847 38.487 0.003 0.000 1.125 221 N HN 0.396 nan 8.380 nan 0.000 0.513 222 I N 1.009 121.702 120.570 0.205 0.000 2.321 222 I HA 0.258 4.428 4.170 0.000 0.000 0.291 222 I C -1.649 174.579 176.117 0.185 0.000 0.998 222 I CA -2.207 59.209 61.300 0.193 0.000 1.227 222 I CB 1.712 39.804 38.000 0.153 0.000 1.368 222 I HN -0.150 nan 8.210 nan 0.000 0.466 223 P HA -0.185 nan 4.420 nan 0.000 0.216 223 P C 1.498 178.839 177.300 0.067 0.000 1.153 223 P CA 1.048 64.202 63.100 0.090 0.000 0.858 223 P CB 0.218 31.844 31.700 -0.124 0.000 0.789 224 L N -1.245 120.005 121.223 0.045 0.000 2.551 224 L HA 0.037 4.377 4.340 0.000 0.000 0.228 224 L C 0.438 177.349 176.870 0.067 0.000 1.153 224 L CA 1.138 56.006 54.840 0.047 0.000 0.851 224 L CB -1.480 40.603 42.059 0.039 0.000 0.959 224 L HN 0.066 nan 8.230 nan 0.000 0.451 225 N N 0.904 119.656 118.700 0.087 0.000 2.741 225 N HA -0.230 4.510 4.740 0.000 0.000 0.250 225 N C 0.018 175.582 175.510 0.090 0.000 1.115 225 N CA 1.110 54.211 53.050 0.085 0.000 0.724 225 N CB -0.806 37.719 38.487 0.063 0.000 1.090 225 N HN 0.649 nan 8.380 nan 0.000 0.558 226 R N -2.599 117.979 120.500 0.131 0.000 2.709 226 R HA 0.411 4.751 4.340 0.000 0.000 0.270 226 R C -1.217 175.262 176.300 0.298 0.000 1.038 226 R CA -0.826 55.378 56.100 0.174 0.000 0.872 226 R CB 0.213 30.581 30.300 0.113 0.000 1.259 226 R HN -0.212 nan 8.270 nan 0.000 0.473 227 F N 1.187 121.161 119.950 0.040 0.000 2.444 227 F HA 0.537 5.064 4.527 0.000 0.000 0.331 227 F C 1.191 177.028 175.800 0.061 0.000 1.167 227 F CA 0.253 58.298 58.000 0.075 0.000 1.262 227 F CB 1.089 40.126 39.000 0.062 0.000 1.196 227 F HN 0.810 nan 8.300 nan 0.000 0.583 228 A N 2.087 125.001 122.820 0.158 0.000 2.280 228 A HA 0.464 4.784 4.320 0.000 0.000 0.268 228 A C -0.357 177.287 177.584 0.101 0.000 1.111 228 A CA -0.536 51.556 52.037 0.093 0.000 0.814 228 A CB 0.356 19.376 19.000 0.034 0.000 1.093 228 A HN 0.623 nan 8.150 nan 0.000 0.498 229 Q N -0.186 119.648 119.800 0.056 0.000 2.309 229 Q HA 0.312 4.652 4.340 0.000 0.000 0.264 229 Q C -1.969 174.030 176.000 -0.002 0.000 1.008 229 Q CA -2.009 53.816 55.803 0.038 0.000 0.853 229 Q CB 1.560 30.316 28.738 0.030 0.000 1.314 229 Q HN 0.491 nan 8.270 nan 0.000 0.448 230 P HA -0.189 nan 4.420 nan 0.000 0.218 230 P C 0.405 177.628 177.300 -0.129 0.000 1.146 230 P CA 1.264 64.304 63.100 -0.100 0.000 0.813 230 P CB 0.568 32.205 31.700 -0.105 0.000 0.778 231 E N 0.488 120.648 120.200 -0.067 0.000 2.209 231 E HA -0.168 4.182 4.350 0.000 0.000 0.196 231 E C 1.698 178.280 176.600 -0.030 0.000 0.993 231 E CA 1.004 57.376 56.400 -0.047 0.000 0.819 231 E CB -0.754 28.942 29.700 -0.006 0.000 0.745 231 E HN 0.492 nan 8.360 nan 0.000 0.477 232 E N -0.631 119.557 120.200 -0.020 0.000 2.512 232 E HA -0.014 4.336 4.350 0.000 0.000 0.195 232 E C 0.892 177.497 176.600 0.009 0.000 1.083 232 E CA 0.187 56.590 56.400 0.004 0.000 0.873 232 E CB 0.167 29.877 29.700 0.016 0.000 0.897 232 E HN 0.254 nan 8.360 nan 0.000 0.514 233 M N -0.629 118.954 119.600 -0.028 0.000 2.461 233 M HA 0.025 4.505 4.480 0.000 0.000 0.255 233 M C 2.200 178.580 176.300 0.133 0.000 1.137 233 M CA 0.869 56.180 55.300 0.018 0.000 1.086 233 M CB -0.507 32.047 32.600 -0.075 0.000 1.356 233 M HN 0.071 nan 8.290 nan 0.000 0.487 234 T N -1.636 112.963 114.554 0.074 0.000 2.942 234 T HA 0.025 4.375 4.350 0.000 0.000 0.265 234 T C 1.972 176.788 174.700 0.193 0.000 1.062 234 T CA 1.334 63.563 62.100 0.216 0.000 1.139 234 T CB -0.817 68.124 68.868 0.121 0.000 0.883 234 T HN 0.371 nan 8.240 nan 0.000 0.468 235 G N 1.295 110.167 108.800 0.119 0.000 2.491 235 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 235 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 235 G C 1.621 176.575 174.900 0.090 0.000 1.180 235 G CA 1.136 46.293 45.100 0.095 0.000 0.774 235 G HN 0.551 nan 8.290 nan 0.000 0.562 236 Q N 0.714 120.562 119.800 0.080 0.000 2.170 236 Q HA 0.117 4.457 4.340 0.000 0.000 0.203 236 Q C 2.600 178.614 176.000 0.023 0.000 0.976 236 Q CA 1.821 57.641 55.803 0.029 0.000 0.858 236 Q CB -0.576 28.184 28.738 0.036 0.000 0.907 236 Q HN 0.406 nan 8.270 nan 0.000 0.433 237 A N 0.136 123.014 122.820 0.098 0.000 1.873 237 A HA -0.112 4.208 4.320 0.000 0.000 0.215 237 A C 2.086 179.724 177.584 0.090 0.000 1.186 237 A CA 1.406 53.472 52.037 0.048 0.000 0.616 237 A CB -0.697 18.336 19.000 0.055 0.000 0.823 237 A HN 0.459 nan 8.150 nan 0.000 0.442 238 I N -0.728 119.947 120.570 0.175 0.000 2.163 238 I HA -0.253 3.917 4.170 0.000 0.000 0.243 238 I C 2.485 178.738 176.117 0.227 0.000 1.085 238 I CA 1.419 62.885 61.300 0.276 0.000 1.347 238 I CB -0.460 37.668 38.000 0.213 0.000 1.044 238 I HN 0.387 nan 8.210 nan 0.000 0.408 239 L N 1.056 122.360 121.223 0.135 0.000 1.989 239 L HA -0.202 4.138 4.340 0.000 0.000 0.211 239 L C 2.384 179.300 176.870 0.076 0.000 1.071 239 L CA 1.857 56.767 54.840 0.116 0.000 0.749 239 L CB -0.539 41.541 42.059 0.035 0.000 0.890 239 L HN 0.121 nan 8.230 nan 0.000 0.431 240 L N -1.209 120.009 121.223 -0.008 0.000 2.079 240 L HA -0.260 4.080 4.340 0.000 0.000 0.210 240 L C 2.455 179.331 176.870 0.011 0.000 1.081 240 L CA 1.345 56.151 54.840 -0.055 0.000 0.752 240 L CB -0.531 41.457 42.059 -0.118 0.000 0.896 240 L HN 0.344 nan 8.230 nan 0.000 0.433 241 L N -0.916 120.347 121.223 0.066 0.000 2.179 241 L HA -0.024 4.316 4.340 0.000 0.000 0.208 241 L C 1.772 178.739 176.870 0.162 0.000 1.096 241 L CA 0.031 54.910 54.840 0.065 0.000 0.779 241 L CB -0.356 41.705 42.059 0.003 0.000 0.922 241 L HN 0.304 nan 8.230 nan 0.000 0.443 242 S N -0.713 115.142 115.700 0.260 0.000 2.596 242 S HA -0.047 4.423 4.470 0.000 0.000 0.260 242 S C 0.757 175.408 174.600 0.085 0.000 1.336 242 S CA -0.454 57.877 58.200 0.219 0.000 0.993 242 S CB 0.599 63.922 63.200 0.206 0.000 0.923 242 S HN 0.165 nan 8.310 nan 0.000 0.567 243 D N -0.128 120.256 120.400 -0.027 0.000 2.363 243 D HA -0.032 4.608 4.640 0.000 0.000 0.226 243 D C 1.180 177.418 176.300 -0.103 0.000 1.020 243 D CA 0.584 54.529 54.000 -0.092 0.000 0.892 243 D CB -0.273 40.435 40.800 -0.154 0.000 0.900 243 D HN 0.632 nan 8.370 nan 0.000 0.531 244 H N 0.414 119.517 119.070 0.055 0.000 2.546 244 H HA 0.114 4.670 4.556 0.000 0.000 0.277 244 H C 1.238 176.608 175.328 0.070 0.000 1.004 244 H CA 0.536 56.635 56.048 0.085 0.000 1.231 244 H CB 0.421 30.285 29.762 0.170 0.000 1.382 244 H HN 0.059 nan 8.280 nan 0.000 0.580 245 A N 1.038 123.945 122.820 0.145 0.000 2.684 245 A HA 0.091 4.411 4.320 0.000 0.000 0.288 245 A C 1.919 179.552 177.584 0.082 0.000 1.337 245 A CA 0.072 52.166 52.037 0.095 0.000 0.946 245 A CB -0.579 18.446 19.000 0.042 0.000 1.093 245 A HN 0.352 nan 8.150 nan 0.000 0.543 246 T N -3.556 111.053 114.554 0.092 0.000 2.897 246 T HA -0.197 4.153 4.350 0.000 0.000 0.271 246 T C 1.170 175.964 174.700 0.157 0.000 1.084 246 T CA 1.462 63.617 62.100 0.092 0.000 1.123 246 T CB -0.437 68.478 68.868 0.079 0.000 0.865 246 T HN 0.436 nan 8.240 nan 0.000 0.496 247 Y N 1.282 121.599 120.300 0.030 0.000 2.607 247 Y HA 0.552 5.102 4.550 0.000 0.000 0.266 247 Y C 0.265 176.195 175.900 0.050 0.000 1.178 247 Y CA -1.381 56.741 58.100 0.036 0.000 1.226 247 Y CB -0.002 38.479 38.460 0.035 0.000 1.144 247 Y HN 0.175 nan 8.280 nan 0.000 0.528 248 M N 0.829 120.464 119.600 0.059 0.000 2.044 248 M HA 0.349 4.830 4.480 0.000 0.000 0.333 248 M C -0.498 175.821 176.300 0.032 0.000 1.004 248 M CA -0.113 55.220 55.300 0.055 0.000 0.954 248 M CB 1.604 34.238 32.600 0.057 0.000 1.468 248 M HN -0.034 nan 8.290 nan 0.000 0.414 249 T N 1.208 115.766 114.554 0.007 0.000 2.982 249 T HA 0.585 4.935 4.350 0.000 0.000 0.321 249 T C 0.529 175.223 174.700 -0.009 0.000 1.229 249 T CA 0.615 62.719 62.100 0.007 0.000 1.044 249 T CB 1.522 70.377 68.868 -0.022 0.000 1.184 249 T HN 0.946 nan 8.240 nan 0.000 0.477 250 G N 2.164 110.963 108.800 -0.003 0.000 2.179 250 G HA2 -0.113 3.847 3.960 0.000 0.000 0.260 250 G HA3 -0.113 3.847 3.960 0.000 0.000 0.260 250 G C 0.585 175.451 174.900 -0.057 0.000 0.977 250 G CA 0.338 45.414 45.100 -0.041 0.000 0.641 250 G HN 1.203 nan 8.290 nan 0.000 0.533 251 G N -0.629 108.159 108.800 -0.018 0.000 2.477 251 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 251 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 251 G C -0.436 174.275 174.900 -0.315 0.000 1.175 251 G CA 0.259 45.249 45.100 -0.182 0.000 0.907 251 G HN 0.542 nan 8.290 nan 0.000 0.509 252 E N -0.262 119.566 120.200 -0.620 0.000 2.191 252 E HA 0.423 4.773 4.350 0.000 0.000 0.263 252 E C -1.573 174.434 176.600 -0.988 0.000 0.881 252 E CA -0.721 55.293 56.400 -0.644 0.000 0.757 252 E CB 1.083 30.452 29.700 -0.551 0.000 1.147 252 E HN 0.420 nan 8.360 nan 0.000 0.414 253 Y N 4.065 124.139 120.300 -0.377 0.000 2.402 253 Y HA 0.336 4.886 4.550 0.000 0.000 0.332 253 Y C -0.604 175.128 175.900 -0.279 0.000 0.960 253 Y CA -0.774 57.182 58.100 -0.240 0.000 1.228 253 Y CB 0.588 38.990 38.460 -0.097 0.000 1.120 253 Y HN 0.416 nan 8.280 nan 0.000 0.491 254 F N 3.852 123.832 119.950 0.050 0.000 2.399 254 F HA 0.432 4.959 4.527 0.000 0.000 0.342 254 F C 0.465 176.287 175.800 0.037 0.000 1.106 254 F CA -0.484 57.529 58.000 0.021 0.000 1.196 254 F CB 0.726 39.711 39.000 -0.025 0.000 1.163 254 F HN 0.295 nan 8.300 nan 0.000 0.547 255 I N 3.245 123.939 120.570 0.207 0.000 2.925 255 I HA 0.111 4.281 4.170 0.000 0.000 0.296 255 I C -0.243 175.924 176.117 0.084 0.000 1.413 255 I CA -0.168 61.205 61.300 0.121 0.000 0.932 255 I CB 0.382 38.439 38.000 0.094 0.000 1.873 255 I HN 0.604 nan 8.210 nan 0.000 0.619 256 D N 1.807 122.251 120.400 0.073 0.000 2.369 256 D HA 0.062 4.702 4.640 0.000 0.000 0.211 256 D C 1.361 177.657 176.300 -0.007 0.000 1.077 256 D CA 0.394 54.402 54.000 0.012 0.000 0.842 256 D CB 0.773 41.559 40.800 -0.024 0.000 0.947 256 D HN 0.523 nan 8.370 nan 0.000 0.509 257 G N 0.656 109.457 108.800 0.001 0.000 2.168 257 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 257 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 257 G C 1.180 176.053 174.900 -0.045 0.000 0.997 257 G CA 0.577 45.675 45.100 -0.003 0.000 0.708 257 G HN 1.338 nan 8.290 nan 0.000 0.520 258 G N -1.331 107.415 108.800 -0.091 0.000 2.157 258 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 258 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 258 G C 0.893 175.636 174.900 -0.261 0.000 0.982 258 G CA 1.296 46.279 45.100 -0.195 0.000 0.650 258 G HN 1.437 nan 8.290 nan 0.000 0.527 259 Q N 0.206 119.929 119.800 -0.128 0.000 2.181 259 Q HA 0.137 4.477 4.340 0.000 0.000 0.205 259 Q C 2.409 178.348 176.000 -0.102 0.000 0.980 259 Q CA 1.877 57.646 55.803 -0.056 0.000 0.862 259 Q CB -0.335 28.439 28.738 0.059 0.000 0.905 259 Q HN 0.683 nan 8.270 nan 0.000 0.429 260 L N -0.135 120.985 121.223 -0.172 0.000 2.610 260 L HA 0.008 4.348 4.340 0.000 0.000 0.232 260 L C 1.726 178.481 176.870 -0.193 0.000 1.149 260 L CA 0.104 54.827 54.840 -0.196 0.000 0.872 260 L CB -0.215 41.642 42.059 -0.337 0.000 0.992 260 L HN 0.295 nan 8.230 nan 0.000 0.447 261 I N -1.534 118.862 120.570 -0.291 0.000 2.353 261 I HA -0.168 4.002 4.170 0.000 0.000 0.248 261 I C 1.182 177.206 176.117 -0.155 0.000 1.119 261 I CA 0.909 62.004 61.300 -0.342 0.000 1.417 261 I CB -0.041 37.567 38.000 -0.652 0.000 1.078 261 I HN 0.223 nan 8.210 nan 0.000 0.421 262 W N 0.000 121.285 121.300 -0.026 0.000 2.388 262 W HA 0.000 4.660 4.660 0.000 0.000 0.303 262 W CA 0.000 57.336 57.345 -0.014 0.000 1.226 262 W CB 0.000 29.457 29.460 -0.004 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535