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 2uyg_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.458 176.300 0.264 0.000 1.140 1 M CA 0.000 55.363 55.300 0.104 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 V N 3.718 123.826 119.914 0.324 0.000 2.709 2 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 2 V C -2.050 174.151 176.094 0.178 0.000 1.062 2 V CA -0.565 61.890 62.300 0.258 0.000 0.901 2 V CB 2.151 34.062 31.823 0.147 0.000 1.003 2 V HN 0.788 nan 8.190 nan 0.000 0.425 3 L N 7.117 128.244 121.223 -0.159 0.000 2.296 3 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 3 L C -0.923 175.784 176.870 -0.272 0.000 1.023 3 L CA -0.623 53.892 54.840 -0.542 0.000 0.812 3 L CB 1.550 42.903 42.059 -1.177 0.000 1.223 3 L HN 0.677 nan 8.230 nan 0.000 0.421 4 I N 6.198 126.636 120.570 -0.220 0.000 2.355 4 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 4 I C -0.687 175.214 176.117 -0.360 0.000 0.999 4 I CA -0.486 60.707 61.300 -0.177 0.000 1.163 4 I CB 1.758 39.740 38.000 -0.029 0.000 1.316 4 I HN 0.432 nan 8.210 nan 0.000 0.454 5 L N 6.621 127.686 121.223 -0.265 0.000 2.362 5 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 5 L C -0.908 175.876 176.870 -0.144 0.000 0.998 5 L CA -0.581 54.136 54.840 -0.205 0.000 0.820 5 L CB 1.954 43.968 42.059 -0.075 0.000 1.270 5 L HN 0.571 nan 8.230 nan 0.000 0.415 6 N N 1.093 119.724 118.700 -0.115 0.000 2.296 6 N HA 0.594 5.334 4.740 -0.000 0.000 0.294 6 N C 0.012 175.541 175.510 0.033 0.000 1.033 6 N CA -0.472 52.547 53.050 -0.051 0.000 0.839 6 N CB 2.251 40.680 38.487 -0.096 0.000 1.395 6 N HN 0.666 nan 8.380 nan 0.000 0.479 7 G N 0.978 109.789 108.800 0.019 0.000 2.509 7 G HA2 0.399 4.359 3.960 -0.000 0.000 0.269 7 G HA3 0.399 4.359 3.960 -0.000 0.000 0.269 7 G C -2.508 172.406 174.900 0.024 0.000 1.416 7 G CA -1.225 43.887 45.100 0.019 0.000 1.052 7 G HN 0.289 nan 8.290 nan 0.000 0.542 8 P HA 0.075 nan 4.420 nan 0.000 0.266 8 P C 0.004 177.309 177.300 0.008 0.000 1.195 8 P CA 0.285 63.389 63.100 0.007 0.000 0.768 8 P CB 0.459 32.157 31.700 -0.004 0.000 0.838 9 N N 0.095 118.796 118.700 0.002 0.000 2.967 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.212 9 N C 0.796 176.280 175.510 -0.045 0.000 0.884 9 N CA 0.900 53.940 53.050 -0.017 0.000 1.030 9 N CB -1.692 36.788 38.487 -0.013 0.000 1.018 9 N HN 0.350 nan 8.380 nan 0.000 0.596 10 L N 1.902 123.110 121.223 -0.025 0.000 2.478 10 L HA -0.018 4.322 4.340 -0.000 0.000 0.223 10 L C 1.994 178.868 176.870 0.007 0.000 1.140 10 L CA 0.974 55.795 54.840 -0.031 0.000 0.842 10 L CB -0.350 41.717 42.059 0.013 0.000 0.953 10 L HN 0.313 nan 8.230 nan 0.000 0.452 11 N N 0.657 119.373 118.700 0.028 0.000 2.443 11 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 11 N C 1.331 176.851 175.510 0.016 0.000 1.037 11 N CA 1.151 54.225 53.050 0.040 0.000 0.896 11 N CB -0.190 38.329 38.487 0.054 0.000 0.959 11 N HN 0.402 nan 8.380 nan 0.000 0.442 12 L N 0.109 121.328 121.223 -0.007 0.000 2.728 12 L HA 0.264 4.604 4.340 -0.000 0.000 0.238 12 L C 0.014 176.872 176.870 -0.021 0.000 1.143 12 L CA -0.676 54.159 54.840 -0.008 0.000 0.937 12 L CB 0.037 42.092 42.059 -0.006 0.000 1.225 12 L HN 0.007 nan 8.230 nan 0.000 0.507 13 L N 1.180 122.380 121.223 -0.038 0.000 2.640 13 L HA 0.064 4.404 4.340 -0.000 0.000 0.280 13 L C 1.153 178.028 176.870 0.007 0.000 1.229 13 L CA 1.796 56.617 54.840 -0.031 0.000 0.919 13 L CB 0.032 42.078 42.059 -0.021 0.000 1.168 13 L HN 0.371 nan 8.230 nan 0.000 0.496 14 G N 3.722 112.542 108.800 0.033 0.000 2.981 14 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.198 14 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.198 14 G C 1.187 176.114 174.900 0.044 0.000 1.806 14 G CA -0.040 45.082 45.100 0.037 0.000 1.374 14 G HN 0.438 nan 8.290 nan 0.000 0.555 15 R N 1.625 122.147 120.500 0.036 0.000 2.299 15 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 15 R C 1.256 177.591 176.300 0.058 0.000 0.971 15 R CA 0.631 56.755 56.100 0.041 0.000 1.030 15 R CB 0.015 30.332 30.300 0.029 0.000 0.932 15 R HN 0.660 nan 8.270 nan 0.000 0.477 16 R N 1.448 121.990 120.500 0.071 0.000 2.196 16 R HA 0.186 4.526 4.340 -0.000 0.000 0.340 16 R C -0.768 175.647 176.300 0.191 0.000 1.043 16 R CA -0.304 55.865 56.100 0.114 0.000 0.883 16 R CB 0.856 31.210 30.300 0.090 0.000 1.078 16 R HN -0.206 nan 8.270 nan 0.000 0.462 17 E N 1.652 121.940 120.200 0.147 0.000 9.153 17 E HA -0.157 4.193 4.350 -0.000 0.000 0.506 17 E C -2.292 174.360 176.600 0.086 0.000 1.430 17 E CA 0.999 57.469 56.400 0.117 0.000 2.509 17 E CB -0.695 29.086 29.700 0.134 0.000 1.030 17 E HN 0.668 nan 8.360 nan 0.000 0.286 18 P HA 0.223 nan 4.420 nan 0.000 0.202 18 P C 0.714 178.037 177.300 0.038 0.000 1.044 18 P CA 0.313 63.444 63.100 0.052 0.000 1.005 18 P CB 0.217 31.937 31.700 0.035 0.000 0.799 19 E N 0.143 120.347 120.200 0.007 0.000 2.285 19 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 19 E C 1.924 178.485 176.600 -0.066 0.000 0.997 19 E CA 0.466 56.855 56.400 -0.018 0.000 0.845 19 E CB -0.217 29.469 29.700 -0.024 0.000 0.782 19 E HN -0.015 nan 8.360 nan 0.000 0.491 20 V N -0.462 119.382 119.914 -0.117 0.000 2.256 20 V HA -0.183 3.937 4.120 -0.000 0.000 0.240 20 V C 1.595 177.496 176.094 -0.322 0.000 1.036 20 V CA 1.546 63.659 62.300 -0.312 0.000 1.008 20 V CB -0.552 30.976 31.823 -0.493 0.000 0.648 20 V HN 0.210 nan 8.190 nan 0.000 0.453 21 Y N 0.059 120.386 120.300 0.045 0.000 2.444 21 Y HA 0.560 5.110 4.550 -0.000 0.000 0.249 21 Y C 1.439 177.376 175.900 0.062 0.000 1.134 21 Y CA 0.409 58.546 58.100 0.061 0.000 1.261 21 Y CB 0.423 38.926 38.460 0.071 0.000 1.143 21 Y HN 0.410 nan 8.280 nan 0.000 0.523 22 G N 2.006 110.901 108.800 0.159 0.000 2.542 22 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 22 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 22 G C 0.707 175.671 174.900 0.107 0.000 1.286 22 G CA 0.114 45.284 45.100 0.117 0.000 0.904 22 G HN 0.409 nan 8.290 nan 0.000 0.577 23 R N -0.954 119.596 120.500 0.083 0.000 2.469 23 R HA 0.328 4.668 4.340 -0.000 0.000 0.250 23 R C 1.257 177.583 176.300 0.044 0.000 0.909 23 R CA 0.959 57.094 56.100 0.059 0.000 1.050 23 R CB -0.019 30.308 30.300 0.044 0.000 1.256 23 R HN 1.086 nan 8.270 nan 0.000 0.550 24 T N 2.012 116.595 114.554 0.047 0.000 2.901 24 T HA 0.163 4.513 4.350 -0.000 0.000 0.301 24 T C 0.454 175.160 174.700 0.009 0.000 1.012 24 T CA -0.002 62.111 62.100 0.021 0.000 1.135 24 T CB 1.300 70.181 68.868 0.021 0.000 0.936 24 T HN 0.356 nan 8.240 nan 0.000 0.539 25 T N 2.934 117.475 114.554 -0.020 0.000 2.862 25 T HA 0.369 4.719 4.350 -0.000 0.000 0.276 25 T C 1.286 175.957 174.700 -0.048 0.000 0.974 25 T CA -0.857 61.227 62.100 -0.026 0.000 0.966 25 T CB 0.958 69.806 68.868 -0.032 0.000 1.072 25 T HN 0.515 nan 8.240 nan 0.000 0.538 26 L N 0.365 121.569 121.223 -0.030 0.000 2.093 26 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 26 L C 2.632 179.420 176.870 -0.138 0.000 1.085 26 L CA 1.659 56.486 54.840 -0.022 0.000 0.755 26 L CB -0.996 41.101 42.059 0.063 0.000 0.904 26 L HN 0.819 nan 8.230 nan 0.000 0.435 27 E N -0.068 120.060 120.200 -0.119 0.000 2.048 27 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 27 E C 2.019 178.475 176.600 -0.239 0.000 1.021 27 E CA 2.204 58.502 56.400 -0.171 0.000 0.825 27 E CB -0.204 29.433 29.700 -0.106 0.000 0.756 27 E HN 0.663 nan 8.360 nan 0.000 0.454 28 E N 0.714 120.803 120.200 -0.184 0.000 2.110 28 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 28 E C 2.305 178.743 176.600 -0.270 0.000 0.988 28 E CA 0.420 56.702 56.400 -0.197 0.000 0.804 28 E CB -0.128 29.494 29.700 -0.129 0.000 0.745 28 E HN 0.223 nan 8.360 nan 0.000 0.458 29 L N 1.527 122.591 121.223 -0.265 0.000 2.042 29 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 29 L C 2.562 179.099 176.870 -0.554 0.000 1.076 29 L CA 1.838 56.480 54.840 -0.329 0.000 0.749 29 L CB -0.354 41.565 42.059 -0.233 0.000 0.893 29 L HN 0.222 nan 8.230 nan 0.000 0.432 30 E N -0.212 119.463 120.200 -0.876 0.000 2.150 30 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 30 E C 2.019 178.275 176.600 -0.573 0.000 0.985 30 E CA 1.024 56.712 56.400 -1.186 0.000 0.814 30 E CB -0.357 28.393 29.700 -1.583 0.000 0.752 30 E HN 0.510 nan 8.360 nan 0.000 0.466 31 A N 1.536 124.093 122.820 -0.439 0.000 1.883 31 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 31 A C 2.212 179.555 177.584 -0.401 0.000 1.186 31 A CA 1.259 53.098 52.037 -0.331 0.000 0.624 31 A CB -0.573 18.268 19.000 -0.265 0.000 0.822 31 A HN 0.255 nan 8.150 nan 0.000 0.444 32 L N -0.303 120.606 121.223 -0.524 0.000 2.017 32 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 32 L C 2.698 178.991 176.870 -0.962 0.000 1.073 32 L CA 1.696 56.003 54.840 -0.890 0.000 0.745 32 L CB -1.133 40.366 42.059 -0.933 0.000 0.894 32 L HN 0.534 nan 8.230 nan 0.000 0.432 33 C N -0.373 118.674 119.300 -0.421 0.000 2.413 33 C HA -0.176 4.284 4.460 -0.000 0.000 0.276 33 C C 2.747 177.753 174.990 0.027 0.000 1.248 33 C CA 0.947 59.994 59.018 0.049 0.000 1.742 33 C CB -0.924 26.935 27.740 0.198 0.000 2.017 33 C HN 0.661 nan 8.230 nan 0.000 0.481 34 E N 1.887 122.026 120.200 -0.102 0.000 2.049 34 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 34 E C 2.189 178.762 176.600 -0.045 0.000 1.007 34 E CA 2.022 58.387 56.400 -0.059 0.000 0.809 34 E CB -0.388 29.248 29.700 -0.108 0.000 0.749 34 E HN 0.553 nan 8.360 nan 0.000 0.450 35 A N 1.000 123.736 122.820 -0.141 0.000 1.877 35 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 35 A C 2.010 179.615 177.584 0.036 0.000 1.186 35 A CA 1.393 53.365 52.037 -0.109 0.000 0.620 35 A CB -1.183 17.679 19.000 -0.229 0.000 0.822 35 A HN 0.536 nan 8.150 nan 0.000 0.443 36 W N -0.123 121.187 121.300 0.016 0.000 2.338 36 W HA -0.073 4.587 4.660 -0.000 0.000 0.304 36 W C 2.536 179.075 176.519 0.033 0.000 1.212 36 W CA 0.880 58.243 57.345 0.029 0.000 1.264 36 W CB -1.455 28.034 29.460 0.049 0.000 1.142 36 W HN 0.407 nan 8.180 nan 0.000 0.512 37 G N 0.052 109.015 108.800 0.271 0.000 2.434 37 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 37 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 37 G C 1.776 176.744 174.900 0.112 0.000 1.202 37 G CA 2.093 47.296 45.100 0.172 0.000 0.788 37 G HN 0.246 nan 8.290 nan 0.000 0.539 38 A N 1.619 124.489 122.820 0.083 0.000 1.841 38 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 38 A C 2.205 179.822 177.584 0.055 0.000 1.199 38 A CA 2.519 54.586 52.037 0.051 0.000 0.621 38 A CB -0.983 18.033 19.000 0.026 0.000 0.835 38 A HN 0.629 nan 8.150 nan 0.000 0.445 39 E N -0.866 119.374 120.200 0.066 0.000 2.181 39 E HA -0.284 4.066 4.350 -0.000 0.000 0.225 39 E C 1.351 177.990 176.600 0.065 0.000 1.073 39 E CA 2.005 58.448 56.400 0.071 0.000 0.916 39 E CB -0.577 29.184 29.700 0.102 0.000 0.793 39 E HN 0.395 nan 8.360 nan 0.000 0.472 40 L N 0.947 122.219 121.223 0.082 0.000 2.672 40 L HA 0.269 4.609 4.340 -0.000 0.000 0.236 40 L C 0.914 177.810 176.870 0.043 0.000 1.186 40 L CA 1.289 56.165 54.840 0.060 0.000 0.977 40 L CB -0.445 41.655 42.059 0.069 0.000 1.203 40 L HN 0.513 nan 8.230 nan 0.000 0.448 41 G N 0.266 109.089 108.800 0.039 0.000 2.182 41 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 41 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 41 G C -0.360 174.559 174.900 0.033 0.000 1.042 41 G CA 0.417 45.534 45.100 0.028 0.000 0.775 41 G HN 0.268 nan 8.290 nan 0.000 0.501 42 L N 0.557 121.809 121.223 0.048 0.000 2.439 42 L HA 0.717 5.057 4.340 -0.000 0.000 0.270 42 L C 0.781 177.692 176.870 0.068 0.000 0.972 42 L CA -0.200 54.676 54.840 0.059 0.000 0.836 42 L CB 1.581 43.687 42.059 0.077 0.000 1.255 42 L HN 0.418 nan 8.230 nan 0.000 0.404 43 G N 2.720 111.556 108.800 0.060 0.000 2.406 43 G HA2 0.493 4.453 3.960 -0.000 0.000 0.251 43 G HA3 0.493 4.453 3.960 -0.000 0.000 0.251 43 G C -0.739 174.233 174.900 0.120 0.000 1.271 43 G CA 0.077 45.217 45.100 0.067 0.000 0.859 43 G HN 0.749 nan 8.290 nan 0.000 0.540 44 V N 1.901 121.893 119.914 0.130 0.000 2.876 44 V HA 0.829 4.949 4.120 -0.000 0.000 0.312 44 V C -0.684 175.518 176.094 0.179 0.000 1.085 44 V CA -0.744 61.663 62.300 0.178 0.000 0.945 44 V CB 1.768 33.698 31.823 0.178 0.000 1.017 44 V HN 1.258 nan 8.190 nan 0.000 0.428 45 V N 5.532 125.578 119.914 0.221 0.000 2.876 45 V HA 0.834 4.954 4.120 -0.000 0.000 0.312 45 V C -1.693 174.472 176.094 0.119 0.000 1.085 45 V CA -0.687 61.715 62.300 0.171 0.000 0.945 45 V CB 1.951 33.902 31.823 0.213 0.000 1.017 45 V HN 1.213 nan 8.190 nan 0.000 0.428 46 F N 5.737 125.630 119.950 -0.096 0.000 2.536 46 F HA 0.823 5.349 4.527 -0.000 0.000 0.322 46 F C -0.193 175.502 175.800 -0.175 0.000 1.144 46 F CA -0.465 57.466 58.000 -0.114 0.000 0.924 46 F CB 1.495 40.452 39.000 -0.072 0.000 1.181 46 F HN 0.599 nan 8.300 nan 0.000 0.438 47 R N 4.033 124.317 120.500 -0.361 0.000 2.795 47 R HA 0.496 4.836 4.340 -0.000 0.000 0.275 47 R C -1.575 174.607 176.300 -0.198 0.000 0.981 47 R CA -1.125 54.757 56.100 -0.363 0.000 0.917 47 R CB 2.418 32.081 30.300 -1.061 0.000 1.202 47 R HN 0.557 nan 8.270 nan 0.000 0.469 48 Q N 1.327 121.184 119.800 0.096 0.000 2.309 48 Q HA 0.390 4.729 4.340 -0.000 0.000 0.273 48 Q C -1.756 174.449 176.000 0.341 0.000 1.040 48 Q CA -0.291 55.628 55.803 0.194 0.000 0.834 48 Q CB 2.935 31.757 28.738 0.140 0.000 1.345 48 Q HN 0.680 nan 8.270 nan 0.000 0.414 49 T N 1.906 116.624 114.554 0.273 0.000 2.923 49 T HA 0.427 4.777 4.350 -0.000 0.000 0.311 49 T C -0.143 174.626 174.700 0.116 0.000 1.183 49 T CA -0.398 61.812 62.100 0.182 0.000 1.020 49 T CB 0.960 69.833 68.868 0.008 0.000 1.165 49 T HN 0.578 nan 8.240 nan 0.000 0.482 50 N N 1.644 120.424 118.700 0.133 0.000 2.398 50 N HA 0.124 4.864 4.740 -0.000 0.000 0.188 50 N C -0.821 174.640 175.510 -0.082 0.000 1.122 50 N CA 0.428 53.484 53.050 0.010 0.000 0.866 50 N CB 0.124 38.580 38.487 -0.052 0.000 0.970 50 N HN 0.584 nan 8.380 nan 0.000 0.462 51 Y N 0.535 120.785 120.300 -0.083 0.000 2.335 51 Y HA 0.155 4.705 4.550 0.000 0.000 0.338 51 Y C 1.561 177.377 175.900 -0.140 0.000 0.977 51 Y CA -0.829 57.207 58.100 -0.106 0.000 1.114 51 Y CB 1.803 40.184 38.460 -0.132 0.000 1.182 51 Y HN -0.045 nan 8.280 nan 0.000 0.463 52 E N 2.733 122.944 120.200 0.018 0.000 2.085 52 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 52 E C 2.102 178.669 176.600 -0.055 0.000 0.994 52 E CA 1.610 57.982 56.400 -0.046 0.000 0.801 52 E CB -0.180 29.483 29.700 -0.062 0.000 0.743 52 E HN 1.055 nan 8.360 nan 0.000 0.453 53 G N 0.619 109.407 108.800 -0.020 0.000 2.469 53 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.219 53 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.219 53 G C 1.571 176.365 174.900 -0.175 0.000 1.150 53 G CA 1.189 46.248 45.100 -0.069 0.000 0.763 53 G HN 0.327 nan 8.290 nan 0.000 0.561 54 Q N -0.084 119.557 119.800 -0.265 0.000 2.137 54 Q HA 0.202 4.542 4.340 -0.000 0.000 0.198 54 Q C 2.400 177.996 176.000 -0.674 0.000 0.960 54 Q CA 0.681 56.135 55.803 -0.582 0.000 0.847 54 Q CB -0.463 27.847 28.738 -0.713 0.000 0.915 54 Q HN 0.455 nan 8.270 nan 0.000 0.448 55 L N -0.204 120.807 121.223 -0.354 0.000 2.046 55 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 55 L C 2.198 179.029 176.870 -0.066 0.000 1.077 55 L CA 1.155 55.920 54.840 -0.125 0.000 0.747 55 L CB -0.294 41.735 42.059 -0.050 0.000 0.896 55 L HN 0.340 nan 8.230 nan 0.000 0.432 56 I N -0.349 120.164 120.570 -0.094 0.000 2.127 56 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 56 I C 2.476 178.572 176.117 -0.035 0.000 1.075 56 I CA 1.460 62.729 61.300 -0.050 0.000 1.334 56 I CB -0.367 37.601 38.000 -0.053 0.000 1.040 56 I HN 0.320 nan 8.210 nan 0.000 0.405 57 E N -0.002 120.137 120.200 -0.101 0.000 2.085 57 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 57 E C 2.091 178.725 176.600 0.058 0.000 0.994 57 E CA 1.437 57.796 56.400 -0.068 0.000 0.801 57 E CB -0.227 29.382 29.700 -0.152 0.000 0.743 57 E HN 0.552 nan 8.360 nan 0.000 0.453 58 W N 0.781 122.059 121.300 -0.037 0.000 2.358 58 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 58 W C 2.488 178.969 176.519 -0.063 0.000 1.208 58 W CA 1.095 58.405 57.345 -0.059 0.000 1.274 58 W CB -1.216 28.194 29.460 -0.084 0.000 1.138 58 W HN 0.029 nan 8.180 nan 0.000 0.515 59 V N 0.469 120.483 119.914 0.168 0.000 2.427 59 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 59 V C 1.907 178.062 176.094 0.102 0.000 1.051 59 V CA 2.106 64.460 62.300 0.090 0.000 1.048 59 V CB -0.524 31.327 31.823 0.048 0.000 0.666 59 V HN 0.214 nan 8.190 nan 0.000 0.456 60 Q N -0.377 119.483 119.800 0.099 0.000 2.124 60 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 60 Q C 2.260 178.344 176.000 0.139 0.000 0.977 60 Q CA 2.103 57.975 55.803 0.116 0.000 0.850 60 Q CB -0.099 28.686 28.738 0.078 0.000 0.901 60 Q HN 0.652 nan 8.270 nan 0.000 0.429 61 Q N -0.813 119.042 119.800 0.091 0.000 2.384 61 Q HA 0.163 4.503 4.340 -0.000 0.000 0.207 61 Q C 1.594 177.578 176.000 -0.027 0.000 0.904 61 Q CA 0.528 56.338 55.803 0.012 0.000 0.933 61 Q CB 0.285 29.073 28.738 0.084 0.000 1.077 61 Q HN 0.358 nan 8.270 nan 0.000 0.522 62 A N 0.152 123.012 122.820 0.066 0.000 1.933 62 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 62 A C 1.708 179.404 177.584 0.187 0.000 1.175 62 A CA 1.955 54.069 52.037 0.127 0.000 0.628 62 A CB -0.896 18.120 19.000 0.026 0.000 0.814 62 A HN 0.708 nan 8.150 nan 0.000 0.444 63 H N -1.851 117.304 119.070 0.142 0.000 2.462 63 H HA 0.071 4.627 4.556 -0.000 0.000 0.292 63 H C 1.847 177.234 175.328 0.098 0.000 1.049 63 H CA 1.438 57.556 56.048 0.117 0.000 1.334 63 H CB -0.375 29.432 29.762 0.076 0.000 1.404 63 H HN 0.530 nan 8.280 nan 0.000 0.544 64 Q N 0.328 119.764 119.800 -0.606 0.000 2.172 64 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 64 Q C 1.433 177.374 176.000 -0.098 0.000 0.964 64 Q CA 1.172 56.780 55.803 -0.324 0.000 0.855 64 Q CB 0.204 28.741 28.738 -0.335 0.000 0.918 64 Q HN 0.707 nan 8.270 nan 0.000 0.444 65 E N -1.041 119.146 120.200 -0.020 0.000 2.502 65 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 65 E C 0.757 177.282 176.600 -0.126 0.000 1.062 65 E CA 0.328 56.725 56.400 -0.004 0.000 0.867 65 E CB 0.324 30.125 29.700 0.169 0.000 0.888 65 E HN 0.507 nan 8.360 nan 0.000 0.510 66 G N 0.917 109.688 108.800 -0.049 0.000 2.176 66 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 66 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 66 G C 0.119 174.981 174.900 -0.063 0.000 0.979 66 G CA -0.100 44.956 45.100 -0.073 0.000 0.641 66 G HN 0.205 nan 8.290 nan 0.000 0.530 67 F N -0.493 119.461 119.950 0.007 0.000 2.485 67 F HA 0.510 5.038 4.527 0.000 0.000 0.327 67 F C 1.618 177.440 175.800 0.035 0.000 1.203 67 F CA 0.556 58.565 58.000 0.015 0.000 1.295 67 F CB 0.723 39.728 39.000 0.008 0.000 1.191 67 F HN 0.070 nan 8.300 nan 0.000 0.588 68 L N 0.114 121.489 121.223 0.252 0.000 3.086 68 L HA 0.690 5.030 4.340 -0.000 0.000 0.274 68 L C -0.321 176.622 176.870 0.122 0.000 1.184 68 L CA 0.186 55.116 54.840 0.150 0.000 1.002 68 L CB 0.372 42.489 42.059 0.097 0.000 1.383 68 L HN 0.601 nan 8.230 nan 0.000 0.582 69 A N 0.540 123.437 122.820 0.130 0.000 2.605 69 A HA 0.680 5.000 4.320 -0.000 0.000 0.294 69 A C -1.588 176.023 177.584 0.046 0.000 1.062 69 A CA -0.430 51.659 52.037 0.087 0.000 0.682 69 A CB 1.068 20.119 19.000 0.085 0.000 1.278 69 A HN 0.140 nan 8.150 nan 0.000 0.410 70 I N 1.222 121.801 120.570 0.014 0.000 2.474 70 I HA 0.499 4.669 4.170 -0.000 0.000 0.294 70 I C -0.521 175.576 176.117 -0.033 0.000 1.005 70 I CA -1.051 60.222 61.300 -0.045 0.000 1.113 70 I CB 2.068 40.033 38.000 -0.058 0.000 1.289 70 I HN 0.366 nan 8.210 nan 0.000 0.436 71 V N 6.588 126.474 119.914 -0.047 0.000 2.481 71 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 71 V C -0.509 175.519 176.094 -0.110 0.000 1.042 71 V CA -0.582 61.682 62.300 -0.060 0.000 0.928 71 V CB 1.730 33.552 31.823 -0.002 0.000 0.986 71 V HN 0.418 nan 8.190 nan 0.000 0.462 72 L N 5.065 126.195 121.223 -0.154 0.000 2.446 72 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 72 L C -0.696 176.031 176.870 -0.238 0.000 0.975 72 L CA -0.203 54.544 54.840 -0.156 0.000 0.848 72 L CB 1.692 43.684 42.059 -0.111 0.000 1.225 72 L HN 0.584 nan 8.230 nan 0.000 0.410 73 N N 6.359 124.933 118.700 -0.210 0.000 2.589 73 N HA 0.464 5.204 4.740 -0.000 0.000 0.232 73 N C -2.147 173.293 175.510 -0.115 0.000 1.015 73 N CA -2.171 50.742 53.050 -0.228 0.000 0.931 73 N CB 1.677 40.103 38.487 -0.102 0.000 1.150 73 N HN 0.377 nan 8.380 nan 0.000 0.512 74 P HA 0.087 nan 4.420 nan 0.000 0.234 74 P C 0.688 177.959 177.300 -0.047 0.000 1.167 74 P CA 0.516 63.566 63.100 -0.084 0.000 0.763 74 P CB -0.009 31.621 31.700 -0.117 0.000 0.835 75 G N 0.302 109.112 108.800 0.017 0.000 2.569 75 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.259 75 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.259 75 G C 1.131 176.066 174.900 0.058 0.000 1.263 75 G CA 0.059 45.198 45.100 0.066 0.000 0.928 75 G HN 0.312 nan 8.290 nan 0.000 0.572 76 A N -0.708 122.187 122.820 0.124 0.000 2.172 76 A HA 0.282 4.601 4.320 -0.000 0.000 0.216 76 A C 2.561 180.193 177.584 0.079 0.000 1.154 76 A CA 1.919 54.099 52.037 0.238 0.000 0.701 76 A CB -0.352 18.867 19.000 0.365 0.000 0.789 76 A HN 0.949 nan 8.150 nan 0.000 0.465 77 L N -0.225 120.914 121.223 -0.141 0.000 2.261 77 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 77 L C 2.921 179.525 176.870 -0.443 0.000 1.114 77 L CA 1.640 56.190 54.840 -0.483 0.000 0.777 77 L CB -0.851 40.985 42.059 -0.373 0.000 0.910 77 L HN 0.658 nan 8.230 nan 0.000 0.440 78 T N -2.421 111.902 114.554 -0.385 0.000 2.849 78 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 78 T C 1.577 176.008 174.700 -0.447 0.000 1.066 78 T CA 1.179 63.036 62.100 -0.405 0.000 1.130 78 T CB -0.328 68.393 68.868 -0.245 0.000 0.864 78 T HN 0.431 nan 8.240 nan 0.000 0.481 79 H N -0.310 118.819 119.070 0.099 0.000 2.539 79 H HA 0.234 4.790 4.556 0.000 0.000 0.269 79 H C 0.847 176.328 175.328 0.254 0.000 0.980 79 H CA 0.762 56.940 56.048 0.218 0.000 1.152 79 H CB -0.207 29.807 29.762 0.420 0.000 1.407 79 H HN 0.887 nan 8.280 nan 0.000 0.564 80 Y N -3.358 116.880 120.300 -0.103 0.000 2.730 80 Y HA 0.294 4.844 4.550 0.000 0.000 0.298 80 Y C 0.485 176.205 175.900 -0.299 0.000 0.948 80 Y CA -0.365 57.618 58.100 -0.194 0.000 1.127 80 Y CB 0.117 38.550 38.460 -0.045 0.000 1.437 80 Y HN -0.061 nan 8.280 nan 0.000 0.589 81 S N 1.655 117.050 115.700 -0.509 0.000 2.700 81 S HA 0.205 4.674 4.470 -0.000 0.000 0.321 81 S C 0.196 174.660 174.600 -0.226 0.000 1.161 81 S CA -0.363 57.616 58.200 -0.369 0.000 1.078 81 S CB -0.623 62.337 63.200 -0.400 0.000 1.302 81 S HN 0.480 nan 8.310 nan 0.000 0.540 82 Y N 2.674 122.951 120.300 -0.037 0.000 2.516 82 Y HA 0.035 4.585 4.550 -0.000 0.000 0.291 82 Y C 2.365 178.249 175.900 -0.027 0.000 1.131 82 Y CA 0.534 58.621 58.100 -0.022 0.000 1.281 82 Y CB -0.005 38.459 38.460 0.007 0.000 1.013 82 Y HN 0.798 nan 8.280 nan 0.000 0.554 83 A N 0.119 122.997 122.820 0.096 0.000 1.898 83 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 83 A C 2.152 179.741 177.584 0.008 0.000 1.181 83 A CA 1.053 53.117 52.037 0.045 0.000 0.620 83 A CB -0.852 18.161 19.000 0.022 0.000 0.819 83 A HN 0.496 nan 8.150 nan 0.000 0.442 84 L N -0.450 120.752 121.223 -0.035 0.000 2.042 84 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 84 L C 2.585 179.444 176.870 -0.017 0.000 1.076 84 L CA 1.399 56.212 54.840 -0.045 0.000 0.749 84 L CB -0.249 41.754 42.059 -0.093 0.000 0.893 84 L HN 0.526 nan 8.230 nan 0.000 0.432 85 L N -0.393 120.830 121.223 0.000 0.000 2.012 85 L HA -0.303 4.037 4.340 -0.000 0.000 0.210 85 L C 2.061 178.953 176.870 0.036 0.000 1.073 85 L CA 2.083 56.940 54.840 0.028 0.000 0.748 85 L CB -0.593 41.525 42.059 0.098 0.000 0.891 85 L HN 0.356 nan 8.230 nan 0.000 0.431 86 D N 0.021 120.450 120.400 0.047 0.000 2.178 86 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 86 D C 2.209 178.523 176.300 0.024 0.000 0.974 86 D CA 1.286 55.306 54.000 0.035 0.000 0.841 86 D CB 0.073 40.894 40.800 0.035 0.000 0.953 86 D HN 0.480 nan 8.370 nan 0.000 0.478 87 A N 1.215 124.047 122.820 0.020 0.000 1.851 87 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 87 A C 2.327 179.925 177.584 0.025 0.000 1.195 87 A CA 1.629 53.678 52.037 0.021 0.000 0.622 87 A CB -0.962 18.046 19.000 0.013 0.000 0.831 87 A HN 0.360 nan 8.150 nan 0.000 0.444 88 I N -1.405 119.175 120.570 0.016 0.000 2.248 88 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 88 I C 2.129 178.255 176.117 0.015 0.000 1.107 88 I CA 1.875 63.184 61.300 0.015 0.000 1.373 88 I CB -0.183 37.819 38.000 0.003 0.000 1.055 88 I HN 0.148 nan 8.210 nan 0.000 0.418 89 R N 1.057 121.566 120.500 0.015 0.000 2.189 89 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 89 R C 2.003 178.307 176.300 0.007 0.000 1.074 89 R CA 1.117 57.223 56.100 0.011 0.000 0.991 89 R CB -0.492 29.816 30.300 0.013 0.000 0.883 89 R HN 0.589 nan 8.270 nan 0.000 0.457 90 A N 1.145 123.973 122.820 0.012 0.000 2.275 90 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 90 A C 0.419 178.001 177.584 -0.004 0.000 1.201 90 A CA -0.030 52.012 52.037 0.008 0.000 0.843 90 A CB 0.122 19.134 19.000 0.019 0.000 0.873 90 A HN 0.248 nan 8.150 nan 0.000 0.492 91 Q N -1.245 118.554 119.800 -0.002 0.000 2.387 91 Q HA 0.603 4.943 4.340 -0.000 0.000 0.273 91 Q C -2.643 173.327 176.000 -0.050 0.000 1.089 91 Q CA -1.910 53.876 55.803 -0.027 0.000 0.824 91 Q CB 1.168 29.963 28.738 0.094 0.000 1.367 91 Q HN 0.010 nan 8.270 nan 0.000 0.443 92 P HA 0.132 nan 4.420 nan 0.000 0.249 92 P C -0.500 176.800 177.300 0.000 0.000 1.229 92 P CA 0.255 63.317 63.100 -0.064 0.000 0.788 92 P CB 0.502 32.135 31.700 -0.112 0.000 1.072 93 L N 1.804 123.048 121.223 0.034 0.000 2.357 93 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 93 L C -2.139 174.760 176.870 0.048 0.000 1.080 93 L CA -2.505 52.371 54.840 0.059 0.000 0.803 93 L CB 0.533 42.648 42.059 0.093 0.000 1.174 93 L HN -0.210 nan 8.230 nan 0.000 0.443 94 P HA 0.143 nan 4.420 nan 0.000 0.271 94 P C -0.876 176.456 177.300 0.054 0.000 1.216 94 P CA -0.139 62.998 63.100 0.062 0.000 0.776 94 P CB 1.085 32.844 31.700 0.098 0.000 0.881 95 V N 3.688 123.622 119.914 0.033 0.000 2.656 95 V HA 0.317 4.436 4.120 -0.000 0.000 0.307 95 V C -0.093 175.996 176.094 -0.008 0.000 1.051 95 V CA -0.741 61.564 62.300 0.008 0.000 0.893 95 V CB 2.491 34.310 31.823 -0.006 0.000 0.999 95 V HN 0.228 nan 8.190 nan 0.000 0.426 96 V N 3.472 123.372 119.914 -0.023 0.000 2.459 96 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 96 V C -0.003 176.027 176.094 -0.106 0.000 1.029 96 V CA -0.677 61.587 62.300 -0.059 0.000 0.874 96 V CB 1.675 33.472 31.823 -0.042 0.000 0.985 96 V HN 0.949 nan 8.190 nan 0.000 0.438 97 E N 3.135 123.268 120.200 -0.111 0.000 2.249 97 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 97 E C -1.481 174.979 176.600 -0.234 0.000 1.016 97 E CA -0.305 55.996 56.400 -0.164 0.000 0.830 97 E CB 1.759 31.418 29.700 -0.069 0.000 1.081 97 E HN 0.488 nan 8.360 nan 0.000 0.395 98 V N 5.612 125.253 119.914 -0.454 0.000 2.638 98 V HA 0.359 4.479 4.120 -0.000 0.000 0.306 98 V C -1.003 174.662 176.094 -0.715 0.000 1.052 98 V CA -0.643 61.366 62.300 -0.485 0.000 0.885 98 V CB 1.957 33.391 31.823 -0.649 0.000 0.999 98 V HN 0.741 nan 8.190 nan 0.000 0.424 99 H N 4.989 124.013 119.070 -0.077 0.000 2.851 99 H HA 0.454 5.010 4.556 -0.000 0.000 0.372 99 H C 0.336 175.714 175.328 0.083 0.000 1.158 99 H CA -0.619 55.440 56.048 0.018 0.000 1.159 99 H CB 2.615 32.394 29.762 0.027 0.000 1.757 99 H HN 0.418 nan 8.280 nan 0.000 0.546 100 L N 0.672 122.072 121.223 0.296 0.000 2.072 100 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 100 L C 1.336 178.323 176.870 0.196 0.000 1.079 100 L CA 1.228 56.249 54.840 0.302 0.000 0.752 100 L CB -0.066 42.230 42.059 0.396 0.000 0.906 100 L HN 0.608 nan 8.230 nan 0.000 0.436 101 T N -3.190 111.469 114.554 0.175 0.000 2.944 101 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 101 T C -0.022 174.651 174.700 -0.044 0.000 1.010 101 T CA -0.819 61.290 62.100 0.015 0.000 1.025 101 T CB 1.618 70.438 68.868 -0.081 0.000 1.079 101 T HN -0.079 nan 8.240 nan 0.000 0.516 102 N N 1.091 119.724 118.700 -0.112 0.000 2.411 102 N HA 0.148 4.888 4.740 -0.000 0.000 0.259 102 N C 0.966 176.377 175.510 -0.166 0.000 1.103 102 N CA -0.598 52.378 53.050 -0.124 0.000 0.954 102 N CB -0.049 38.370 38.487 -0.113 0.000 1.085 102 N HN 0.679 nan 8.380 nan 0.000 0.485 103 L N 3.017 124.080 121.223 -0.266 0.000 2.201 103 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 103 L C 0.970 177.544 176.870 -0.493 0.000 1.105 103 L CA 0.898 55.481 54.840 -0.428 0.000 0.775 103 L CB -0.384 41.328 42.059 -0.578 0.000 0.913 103 L HN 0.637 nan 8.230 nan 0.000 0.440 104 H N -0.386 118.603 119.070 -0.136 0.000 2.555 104 H HA 0.146 4.702 4.556 -0.000 0.000 0.269 104 H C 1.521 176.778 175.328 -0.119 0.000 0.988 104 H CA 0.642 56.620 56.048 -0.117 0.000 1.178 104 H CB 0.138 29.847 29.762 -0.088 0.000 1.373 104 H HN 0.281 nan 8.280 nan 0.000 0.588 105 A N 0.418 123.195 122.820 -0.071 0.000 2.630 105 A HA 0.350 4.670 4.320 -0.000 0.000 0.290 105 A C 0.754 178.259 177.584 -0.132 0.000 1.267 105 A CA -0.362 51.625 52.037 -0.083 0.000 0.950 105 A CB 0.141 19.099 19.000 -0.070 0.000 1.144 105 A HN 0.202 nan 8.150 nan 0.000 0.527 106 R N -0.549 119.839 120.500 -0.187 0.000 3.474 106 R HA 0.471 4.811 4.340 -0.000 0.000 0.224 106 R C -0.798 175.341 176.300 -0.270 0.000 1.554 106 R CA -0.937 55.027 56.100 -0.226 0.000 0.952 106 R CB 0.198 30.338 30.300 -0.266 0.000 1.691 106 R HN 0.302 nan 8.270 nan 0.000 0.512 107 E N 1.374 121.344 120.200 -0.384 0.000 2.392 107 E HA -0.018 4.332 4.350 -0.000 0.000 0.256 107 E C 0.456 176.777 176.600 -0.465 0.000 1.145 107 E CA -0.008 56.157 56.400 -0.392 0.000 0.929 107 E CB 0.646 30.062 29.700 -0.472 0.000 0.998 107 E HN 0.446 nan 8.360 nan 0.000 0.442 108 E N 0.941 120.972 120.200 -0.283 0.000 2.153 108 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 108 E C 1.580 178.030 176.600 -0.250 0.000 0.988 108 E CA 0.875 57.148 56.400 -0.212 0.000 0.811 108 E CB -0.091 29.552 29.700 -0.094 0.000 0.746 108 E HN 0.650 nan 8.360 nan 0.000 0.466 109 F N -0.168 119.662 119.950 -0.201 0.000 2.451 109 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 109 F C 1.785 177.324 175.800 -0.435 0.000 1.101 109 F CA 0.488 58.331 58.000 -0.261 0.000 1.436 109 F CB -0.296 38.582 39.000 -0.204 0.000 1.074 109 F HN -0.185 nan 8.300 nan 0.000 0.553 110 R N 0.659 120.576 120.500 -0.972 0.000 2.275 110 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 110 R C 1.737 177.725 176.300 -0.520 0.000 0.989 110 R CA 0.208 55.682 56.100 -1.042 0.000 1.016 110 R CB -0.198 29.605 30.300 -0.829 0.000 0.918 110 R HN 0.372 nan 8.270 nan 0.000 0.473 111 R N 0.539 120.829 120.500 -0.350 0.000 2.307 111 R HA -0.023 4.317 4.340 -0.000 0.000 0.199 111 R C 0.468 176.776 176.300 0.012 0.000 1.000 111 R CA 0.480 56.441 56.100 -0.232 0.000 1.023 111 R CB -0.066 30.181 30.300 -0.089 0.000 0.908 111 R HN 0.216 nan 8.270 nan 0.000 0.473 112 H N -0.453 118.594 119.070 -0.038 0.000 2.505 112 H HA 0.330 4.886 4.556 0.000 0.000 0.338 112 H C -1.552 173.886 175.328 0.183 0.000 1.057 112 H CA -0.839 55.254 56.048 0.075 0.000 1.202 112 H CB 1.815 31.620 29.762 0.072 0.000 1.466 112 H HN -0.171 nan 8.280 nan 0.000 0.499 113 S N 3.874 119.566 115.700 -0.013 0.000 2.449 113 S HA 0.301 4.771 4.470 -0.000 0.000 0.310 113 S C 1.130 175.612 174.600 -0.196 0.000 1.096 113 S CA -0.223 57.930 58.200 -0.078 0.000 1.095 113 S CB 0.643 63.836 63.200 -0.012 0.000 1.007 113 S HN 0.637 nan 8.310 nan 0.000 0.474 114 V N 3.203 122.954 119.914 -0.271 0.000 3.235 114 V HA 0.104 4.224 4.120 -0.000 0.000 0.259 114 V C 1.792 177.825 176.094 -0.101 0.000 1.133 114 V CA 1.558 63.716 62.300 -0.236 0.000 1.128 114 V CB -1.209 30.295 31.823 -0.531 0.000 0.757 114 V HN 0.936 nan 8.190 nan 0.000 0.469 115 T N -1.468 113.023 114.554 -0.104 0.000 2.937 115 T HA 0.177 4.527 4.350 -0.000 0.000 0.260 115 T C 2.140 176.827 174.700 -0.022 0.000 1.051 115 T CA 1.179 63.247 62.100 -0.053 0.000 1.141 115 T CB -0.526 68.301 68.868 -0.068 0.000 0.879 115 T HN 0.776 nan 8.240 nan 0.000 0.459 116 A N 3.277 126.089 122.820 -0.012 0.000 1.940 116 A HA -0.081 4.239 4.320 -0.000 0.000 0.221 116 A C 0.413 178.000 177.584 0.005 0.000 1.190 116 A CA 1.826 53.868 52.037 0.008 0.000 0.647 116 A CB -1.881 17.135 19.000 0.027 0.000 0.821 116 A HN 0.494 nan 8.150 nan 0.000 0.457 117 P HA -0.052 nan 4.420 nan 0.000 0.221 117 P C 1.185 178.491 177.300 0.010 0.000 1.145 117 P CA 1.650 64.758 63.100 0.013 0.000 0.795 117 P CB -0.039 31.675 31.700 0.024 0.000 0.775 118 A N -2.354 120.471 122.820 0.008 0.000 2.308 118 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 118 A C 0.860 178.445 177.584 0.001 0.000 1.216 118 A CA 0.059 52.100 52.037 0.007 0.000 0.864 118 A CB -0.708 18.299 19.000 0.011 0.000 0.902 118 A HN 0.165 nan 8.150 nan 0.000 0.499 119 C N -0.058 119.239 119.300 -0.006 0.000 2.466 119 C HA 0.352 4.812 4.460 -0.000 0.000 0.379 119 C C 1.944 176.921 174.990 -0.021 0.000 1.251 119 C CA -0.770 58.239 59.018 -0.015 0.000 2.263 119 C CB 0.590 28.315 27.740 -0.025 0.000 2.511 119 C HN 0.556 nan 8.230 nan 0.000 0.573 120 R N 1.030 121.516 120.500 -0.023 0.000 2.103 120 R HA 0.022 4.362 4.340 -0.000 0.000 0.242 120 R C 0.935 177.170 176.300 -0.108 0.000 1.142 120 R CA 1.392 57.465 56.100 -0.044 0.000 0.960 120 R CB -0.580 29.702 30.300 -0.030 0.000 0.858 120 R HN 1.017 nan 8.270 nan 0.000 0.439 121 G N -1.130 107.598 108.800 -0.119 0.000 2.441 121 G HA2 0.430 4.390 3.960 -0.000 0.000 0.294 121 G HA3 0.430 4.390 3.960 -0.000 0.000 0.294 121 G C -1.737 173.110 174.900 -0.089 0.000 1.393 121 G CA -0.549 44.475 45.100 -0.128 0.000 0.796 121 G HN 0.143 nan 8.290 nan 0.000 0.494 122 I N -0.408 120.131 120.570 -0.052 0.000 2.686 122 I HA 0.825 4.995 4.170 -0.000 0.000 0.295 122 I C -1.240 174.897 176.117 0.032 0.000 1.114 122 I CA -1.227 60.074 61.300 0.002 0.000 1.038 122 I CB 2.257 40.295 38.000 0.063 0.000 1.238 122 I HN 0.879 nan 8.210 nan 0.000 0.420 123 V N 6.144 126.092 119.914 0.057 0.000 2.686 123 V HA 0.927 5.047 4.120 -0.000 0.000 0.306 123 V C -1.107 175.085 176.094 0.162 0.000 1.065 123 V CA 0.542 62.927 62.300 0.142 0.000 0.894 123 V CB 1.821 33.728 31.823 0.139 0.000 1.004 123 V HN 1.049 nan 8.190 nan 0.000 0.424 124 S N 3.571 119.348 115.700 0.129 0.000 2.537 124 S HA 0.877 5.347 4.470 -0.000 0.000 0.270 124 S C 0.329 174.710 174.600 -0.364 0.000 1.142 124 S CA 0.198 58.407 58.200 0.016 0.000 0.870 124 S CB 1.380 64.646 63.200 0.111 0.000 1.112 124 S HN 2.663 nan 8.310 nan 0.000 0.466 125 G N 0.596 109.199 108.800 -0.328 0.000 2.211 125 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.201 125 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.201 125 G C -0.019 174.595 174.900 -0.477 0.000 0.997 125 G CA 0.004 44.824 45.100 -0.465 0.000 0.652 125 G HN 0.914 nan 8.290 nan 0.000 0.500 126 F N 2.221 122.221 119.950 0.082 0.000 2.837 126 F HA 0.478 5.006 4.527 0.000 0.000 0.298 126 F C 1.948 177.819 175.800 0.120 0.000 1.161 126 F CA 0.101 58.147 58.000 0.078 0.000 1.353 126 F CB 0.242 39.270 39.000 0.046 0.000 0.951 126 F HN 0.522 nan 8.300 nan 0.000 0.508 127 G N 2.185 111.132 108.800 0.245 0.000 2.629 127 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.335 127 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.335 127 G C -1.290 173.825 174.900 0.359 0.000 1.347 127 G CA 0.217 45.480 45.100 0.271 0.000 0.979 127 G HN 0.283 nan 8.290 nan 0.000 0.534 128 P HA -0.087 nan 4.420 nan 0.000 0.218 128 P C 2.127 179.746 177.300 0.531 0.000 1.150 128 P CA 1.674 65.046 63.100 0.454 0.000 0.841 128 P CB -0.154 31.783 31.700 0.395 0.000 0.784 129 L N -1.652 119.761 121.223 0.318 0.000 2.291 129 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 129 L C 2.344 179.225 176.870 0.017 0.000 1.120 129 L CA 0.978 55.819 54.840 0.001 0.000 0.799 129 L CB -0.944 41.113 42.059 -0.003 0.000 0.925 129 L HN -0.019 nan 8.230 nan 0.000 0.446 130 S N -0.589 115.265 115.700 0.258 0.000 2.380 130 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 130 S C 1.866 176.514 174.600 0.081 0.000 1.043 130 S CA 1.700 60.038 58.200 0.230 0.000 1.038 130 S CB -0.425 62.917 63.200 0.236 0.000 0.872 130 S HN 0.369 nan 8.310 nan 0.000 0.456 131 Y N 1.477 121.842 120.300 0.109 0.000 2.200 131 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 131 Y C 2.521 178.424 175.900 0.006 0.000 1.137 131 Y CA 1.021 59.202 58.100 0.135 0.000 1.163 131 Y CB -0.258 38.395 38.460 0.321 0.000 0.988 131 Y HN 0.077 nan 8.280 nan 0.000 0.518 132 K N 0.596 120.904 120.400 -0.154 0.000 2.057 132 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 132 K C 1.921 178.329 176.600 -0.321 0.000 1.049 132 K CA 1.231 57.150 56.287 -0.614 0.000 0.931 132 K CB -0.524 31.013 32.500 -1.604 0.000 0.714 132 K HN 0.333 nan 8.250 nan 0.000 0.440 133 L N 0.362 121.436 121.223 -0.248 0.000 2.042 133 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 133 L C 2.653 179.492 176.870 -0.052 0.000 1.076 133 L CA 1.508 56.248 54.840 -0.166 0.000 0.749 133 L CB -0.907 41.041 42.059 -0.184 0.000 0.893 133 L HN 0.218 nan 8.230 nan 0.000 0.432 134 A N 0.285 123.092 122.820 -0.021 0.000 1.908 134 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 134 A C 2.286 179.927 177.584 0.095 0.000 1.181 134 A CA 1.549 53.607 52.037 0.035 0.000 0.627 134 A CB -0.628 18.371 19.000 -0.001 0.000 0.818 134 A HN 0.380 nan 8.150 nan 0.000 0.445 135 L N -0.638 120.627 121.223 0.070 0.000 2.072 135 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 135 L C 2.680 179.579 176.870 0.048 0.000 1.079 135 L CA 1.323 56.214 54.840 0.086 0.000 0.752 135 L CB -0.586 41.548 42.059 0.125 0.000 0.906 135 L HN 0.409 nan 8.230 nan 0.000 0.436 136 V N -1.111 118.808 119.914 0.007 0.000 2.407 136 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 136 V C 2.342 178.442 176.094 0.011 0.000 1.055 136 V CA 1.759 64.054 62.300 -0.008 0.000 1.049 136 V CB -0.631 31.164 31.823 -0.047 0.000 0.662 136 V HN 0.509 nan 8.190 nan 0.000 0.455 137 Y N 0.277 120.556 120.300 -0.035 0.000 2.181 137 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 137 Y C 2.178 178.074 175.900 -0.007 0.000 1.146 137 Y CA 2.218 60.304 58.100 -0.023 0.000 1.164 137 Y CB -0.306 38.139 38.460 -0.025 0.000 0.982 137 Y HN 0.271 nan 8.280 nan 0.000 0.515 138 L N 0.497 121.666 121.223 -0.089 0.000 2.056 138 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 138 L C 2.793 179.585 176.870 -0.130 0.000 1.078 138 L CA 1.788 56.554 54.840 -0.124 0.000 0.749 138 L CB -2.076 40.009 42.059 0.043 0.000 0.901 138 L HN 0.409 nan 8.230 nan 0.000 0.433 139 A N -0.442 122.338 122.820 -0.067 0.000 1.881 139 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 139 A C 2.350 179.876 177.584 -0.096 0.000 1.215 139 A CA 2.268 54.273 52.037 -0.053 0.000 0.648 139 A CB -0.795 18.191 19.000 -0.023 0.000 0.832 139 A HN 0.464 nan 8.150 nan 0.000 0.455 140 E N -0.832 119.283 120.200 -0.141 0.000 2.118 140 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 140 E C 0.308 176.797 176.600 -0.185 0.000 0.992 140 E CA 1.331 57.640 56.400 -0.151 0.000 0.804 140 E CB -0.062 29.544 29.700 -0.156 0.000 0.741 140 E HN 0.637 nan 8.360 nan 0.000 0.458 141 T N -0.359 114.019 114.554 -0.294 0.000 2.934 141 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 141 T C 0.024 174.641 174.700 -0.139 0.000 1.005 141 T CA 0.040 61.979 62.100 -0.268 0.000 1.041 141 T CB 1.481 70.044 68.868 -0.508 0.000 1.042 141 T HN 0.209 nan 8.240 nan 0.000 0.505 142 L N 0.000 121.172 121.223 -0.085 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502