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 2vml_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKTVITEVIA SADSQGRFLN NTELQAANGR FQRATASMEA ARALTSNADS DATA SEQUENCE LVKGAVQEVY NKFPYLTQPG QMGYGDTNQA KCARDISHYL RFITYSLVAG DATA SEQUENCE GTGPLDDYIV AGLREVNRTF NLSPSWYIEA LKHIKGKVGS QLSGQPLTEA DATA SEQUENCE NAYIDYCINA LS 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 K N 3.563 123.978 120.400 0.025 0.000 2.378 2 K HA 0.446 4.766 4.320 -0.000 0.000 0.288 2 K C -0.651 175.951 176.600 0.004 0.000 1.057 2 K CA 0.477 56.772 56.287 0.013 0.000 0.971 2 K CB 0.569 33.080 32.500 0.019 0.000 0.975 2 K HN 0.677 nan 8.250 nan 0.000 0.475 3 T N -0.735 113.812 114.554 -0.011 0.000 2.838 3 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 3 T C 1.013 175.687 174.700 -0.042 0.000 1.113 3 T CA -0.956 61.127 62.100 -0.027 0.000 1.008 3 T CB 1.181 70.026 68.868 -0.038 0.000 1.259 3 T HN 0.131 nan 8.240 nan 0.000 0.520 4 V N 0.705 120.578 119.914 -0.068 0.000 2.392 4 V HA -0.086 4.034 4.120 -0.000 0.000 0.249 4 V C 2.470 178.511 176.094 -0.088 0.000 1.059 4 V CA 1.830 64.080 62.300 -0.083 0.000 1.051 4 V CB -0.965 30.783 31.823 -0.125 0.000 0.658 4 V HN 0.759 nan 8.190 nan 0.000 0.455 5 I N 0.643 121.149 120.570 -0.107 0.000 2.233 5 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 5 I C 2.756 178.850 176.117 -0.038 0.000 1.093 5 I CA 1.887 63.137 61.300 -0.084 0.000 1.380 5 I CB -0.617 37.327 38.000 -0.094 0.000 1.067 5 I HN 0.497 nan 8.210 nan 0.000 0.413 6 T N -1.918 112.617 114.554 -0.031 0.000 2.867 6 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 6 T C 1.682 176.372 174.700 -0.017 0.000 1.057 6 T CA 1.444 63.534 62.100 -0.017 0.000 1.136 6 T CB -0.330 68.531 68.868 -0.011 0.000 0.874 6 T HN 0.436 nan 8.240 nan 0.000 0.466 7 E N 1.058 121.246 120.200 -0.021 0.000 2.072 7 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 7 E C 2.380 178.971 176.600 -0.015 0.000 0.982 7 E CA 1.342 57.732 56.400 -0.016 0.000 0.803 7 E CB -0.136 29.554 29.700 -0.017 0.000 0.755 7 E HN 0.559 nan 8.360 nan 0.000 0.453 8 V N -0.774 119.128 119.914 -0.019 0.000 2.548 8 V HA -0.160 3.959 4.120 -0.000 0.000 0.249 8 V C 2.200 178.290 176.094 -0.007 0.000 1.055 8 V CA 1.264 63.556 62.300 -0.012 0.000 1.065 8 V CB -0.575 31.240 31.823 -0.013 0.000 0.681 8 V HN 0.223 nan 8.190 nan 0.000 0.462 9 I N 1.349 121.913 120.570 -0.010 0.000 2.202 9 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 9 I C 3.009 179.115 176.117 -0.017 0.000 1.091 9 I CA 1.643 62.936 61.300 -0.012 0.000 1.368 9 I CB -0.710 37.283 38.000 -0.011 0.000 1.058 9 I HN 0.372 nan 8.210 nan 0.000 0.410 10 A N -0.252 122.558 122.820 -0.015 0.000 1.940 10 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 10 A C 2.482 180.058 177.584 -0.013 0.000 1.176 10 A CA 2.340 54.368 52.037 -0.015 0.000 0.631 10 A CB -0.785 18.208 19.000 -0.011 0.000 0.814 10 A HN 0.376 nan 8.150 nan 0.000 0.446 11 S N -0.808 114.886 115.700 -0.009 0.000 2.348 11 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 11 S C 2.320 176.916 174.600 -0.006 0.000 1.033 11 S CA 1.391 59.587 58.200 -0.005 0.000 1.010 11 S CB -0.464 62.735 63.200 -0.002 0.000 0.891 11 S HN 0.817 nan 8.310 nan 0.000 0.442 12 A N 0.966 123.782 122.820 -0.006 0.000 1.908 12 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 12 A C 1.892 179.460 177.584 -0.026 0.000 1.181 12 A CA 2.173 54.206 52.037 -0.007 0.000 0.627 12 A CB -0.957 18.042 19.000 -0.003 0.000 0.818 12 A HN 0.562 nan 8.150 nan 0.000 0.445 13 D N -0.051 120.328 120.400 -0.035 0.000 2.117 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 13 D C 2.331 178.611 176.300 -0.032 0.000 0.982 13 D CA 1.901 55.873 54.000 -0.046 0.000 0.828 13 D CB -0.139 40.634 40.800 -0.045 0.000 0.967 13 D HN 0.480 nan 8.370 nan 0.000 0.464 14 S N -0.734 114.953 115.700 -0.021 0.000 2.442 14 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 14 S C 1.587 176.180 174.600 -0.011 0.000 1.007 14 S CA 0.846 59.037 58.200 -0.015 0.000 0.965 14 S CB -0.395 62.799 63.200 -0.010 0.000 0.773 14 S HN 0.382 nan 8.310 nan 0.000 0.504 15 Q N 0.454 120.248 119.800 -0.010 0.000 2.247 15 Q HA 0.381 4.721 4.340 -0.000 0.000 0.204 15 Q C 0.867 176.864 176.000 -0.005 0.000 0.872 15 Q CA 0.098 55.900 55.803 -0.003 0.000 0.951 15 Q CB 0.478 29.220 28.738 0.005 0.000 1.099 15 Q HN 0.702 nan 8.270 nan 0.000 0.501 16 G N 2.042 110.830 108.800 -0.021 0.000 2.246 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.273 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.273 16 G C -0.230 174.650 174.900 -0.034 0.000 1.055 16 G CA 0.313 45.393 45.100 -0.032 0.000 0.851 16 G HN 0.242 nan 8.290 nan 0.000 0.500 17 R N -1.284 119.189 120.500 -0.044 0.000 2.621 17 R HA 0.635 4.975 4.340 -0.000 0.000 0.292 17 R C -0.034 176.247 176.300 -0.032 0.000 0.969 17 R CA -0.988 55.117 56.100 0.008 0.000 0.887 17 R CB 0.887 31.206 30.300 0.033 0.000 1.180 17 R HN 0.035 nan 8.270 nan 0.000 0.450 18 F N 3.098 123.052 119.950 0.006 0.000 2.518 18 F HA 0.098 4.625 4.527 -0.000 0.000 0.359 18 F C 0.714 176.520 175.800 0.009 0.000 1.118 18 F CA 0.122 58.127 58.000 0.008 0.000 1.287 18 F CB 0.492 39.497 39.000 0.008 0.000 1.132 18 F HN 0.253 nan 8.300 nan 0.000 0.587 19 L N 3.796 125.122 121.223 0.172 0.000 2.525 19 L HA -0.008 4.332 4.340 -0.000 0.000 0.278 19 L C 0.129 177.074 176.870 0.125 0.000 1.218 19 L CA 0.035 54.943 54.840 0.113 0.000 0.878 19 L CB 0.018 42.132 42.059 0.092 0.000 1.127 19 L HN 0.752 nan 8.230 nan 0.000 0.492 20 N N 0.781 119.531 118.700 0.085 0.000 3.002 20 N HA 0.147 4.887 4.740 -0.000 0.000 0.331 20 N C 0.283 175.822 175.510 0.049 0.000 1.384 20 N CA -0.856 52.233 53.050 0.066 0.000 0.780 20 N CB 0.132 38.653 38.487 0.057 0.000 1.492 20 N HN 0.389 nan 8.380 nan 0.000 0.608 21 N N -1.163 117.559 118.700 0.038 0.000 2.272 21 N HA -0.141 4.598 4.740 -0.000 0.000 0.185 21 N C 0.449 175.977 175.510 0.030 0.000 1.014 21 N CA 1.595 54.665 53.050 0.033 0.000 0.870 21 N CB -0.135 38.366 38.487 0.025 0.000 0.975 21 N HN 0.628 nan 8.380 nan 0.000 0.433 22 T N 0.811 115.382 114.554 0.028 0.000 2.652 22 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 22 T C 1.510 176.223 174.700 0.022 0.000 1.039 22 T CA 1.396 63.510 62.100 0.023 0.000 1.153 22 T CB -0.283 68.598 68.868 0.021 0.000 0.863 22 T HN 0.304 nan 8.240 nan 0.000 0.428 23 E N 0.789 121.005 120.200 0.027 0.000 2.152 23 E HA 0.113 4.463 4.350 -0.000 0.000 0.192 23 E C 2.198 178.816 176.600 0.029 0.000 0.983 23 E CA 0.406 56.820 56.400 0.023 0.000 0.818 23 E CB -0.383 29.334 29.700 0.028 0.000 0.758 23 E HN 0.396 nan 8.360 nan 0.000 0.467 24 L N 0.442 121.692 121.223 0.045 0.000 2.093 24 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 24 L C 2.311 179.217 176.870 0.060 0.000 1.085 24 L CA 1.202 56.080 54.840 0.063 0.000 0.755 24 L CB -0.472 41.627 42.059 0.066 0.000 0.904 24 L HN 0.198 nan 8.230 nan 0.000 0.435 25 Q N 0.052 119.878 119.800 0.042 0.000 2.084 25 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 25 Q C 2.487 178.501 176.000 0.024 0.000 0.978 25 Q CA 1.666 57.491 55.803 0.036 0.000 0.844 25 Q CB -0.273 28.480 28.738 0.026 0.000 0.898 25 Q HN 0.546 nan 8.270 nan 0.000 0.426 26 A N 1.347 124.172 122.820 0.009 0.000 1.865 26 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 26 A C 2.351 179.906 177.584 -0.048 0.000 1.191 26 A CA 1.874 53.902 52.037 -0.015 0.000 0.623 26 A CB -1.061 17.928 19.000 -0.018 0.000 0.826 26 A HN 0.425 nan 8.150 nan 0.000 0.444 27 A N 0.105 122.895 122.820 -0.050 0.000 1.908 27 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 27 A C 1.947 179.460 177.584 -0.118 0.000 1.181 27 A CA 2.327 54.279 52.037 -0.141 0.000 0.627 27 A CB -0.908 18.079 19.000 -0.023 0.000 0.818 27 A HN 0.687 nan 8.150 nan 0.000 0.445 28 N N -0.143 118.612 118.700 0.091 0.000 2.149 28 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 28 N C 1.716 177.278 175.510 0.087 0.000 1.019 28 N CA 1.963 55.121 53.050 0.180 0.000 0.857 28 N CB -0.556 38.010 38.487 0.132 0.000 0.997 28 N HN 0.321 nan 8.380 nan 0.000 0.426 29 G N 0.604 109.411 108.800 0.011 0.000 2.418 29 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 29 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 29 G C 1.622 176.499 174.900 -0.039 0.000 1.158 29 G CA 0.449 45.546 45.100 -0.005 0.000 0.771 29 G HN 0.234 nan 8.290 nan 0.000 0.545 30 R N -0.171 120.246 120.500 -0.139 0.000 2.083 30 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 30 R C 2.291 178.503 176.300 -0.147 0.000 1.137 30 R CA 1.405 57.371 56.100 -0.222 0.000 0.951 30 R CB -0.656 29.370 30.300 -0.457 0.000 0.851 30 R HN 0.367 nan 8.270 nan 0.000 0.434 31 F N 0.866 120.825 119.950 0.015 0.000 2.206 31 F HA -0.054 4.473 4.527 0.000 0.000 0.298 31 F C 2.670 178.477 175.800 0.013 0.000 1.090 31 F CA 1.107 59.114 58.000 0.012 0.000 1.323 31 F CB -0.757 38.249 39.000 0.010 0.000 1.028 31 F HN 0.134 nan 8.300 nan 0.000 0.492 32 Q N -0.027 119.886 119.800 0.189 0.000 2.167 32 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 32 Q C 2.167 178.214 176.000 0.078 0.000 0.970 32 Q CA 1.160 57.030 55.803 0.112 0.000 0.855 32 Q CB -0.001 28.787 28.738 0.083 0.000 0.911 32 Q HN 0.052 nan 8.270 nan 0.000 0.438 33 R N -0.535 120.003 120.500 0.064 0.000 2.240 33 R HA 0.145 4.485 4.340 -0.000 0.000 0.203 33 R C 1.681 178.017 176.300 0.059 0.000 1.011 33 R CA 0.984 57.114 56.100 0.049 0.000 1.007 33 R CB -0.395 29.924 30.300 0.032 0.000 0.911 33 R HN 0.307 nan 8.270 nan 0.000 0.468 34 A N -0.612 122.255 122.820 0.077 0.000 1.948 34 A HA -0.188 4.131 4.320 -0.000 0.000 0.220 34 A C 2.017 179.639 177.584 0.064 0.000 1.177 34 A CA 2.191 54.276 52.037 0.080 0.000 0.636 34 A CB -0.978 18.098 19.000 0.126 0.000 0.815 34 A HN 0.417 nan 8.150 nan 0.000 0.449 35 T N 0.292 114.882 114.554 0.060 0.000 2.674 35 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 35 T C 2.263 176.986 174.700 0.039 0.000 1.039 35 T CA 1.772 63.898 62.100 0.044 0.000 1.150 35 T CB -0.548 68.343 68.868 0.039 0.000 0.864 35 T HN 0.630 nan 8.240 nan 0.000 0.427 36 A N 1.430 124.274 122.820 0.041 0.000 1.902 36 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 36 A C 2.622 180.234 177.584 0.047 0.000 1.181 36 A CA 2.030 54.091 52.037 0.040 0.000 0.623 36 A CB -0.920 18.104 19.000 0.039 0.000 0.818 36 A HN 0.445 nan 8.150 nan 0.000 0.443 37 S N -0.424 115.310 115.700 0.056 0.000 2.368 37 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 37 S C 1.991 176.616 174.600 0.042 0.000 1.030 37 S CA 1.781 60.019 58.200 0.064 0.000 0.999 37 S CB -0.373 62.869 63.200 0.070 0.000 0.844 37 S HN 0.582 nan 8.310 nan 0.000 0.459 38 M N 0.769 120.390 119.600 0.035 0.000 2.254 38 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 38 M C 2.338 178.650 176.300 0.021 0.000 1.066 38 M CA 1.048 56.362 55.300 0.024 0.000 1.123 38 M CB -0.317 32.299 32.600 0.026 0.000 1.388 38 M HN 0.353 nan 8.290 nan 0.000 0.425 39 E N 0.855 121.070 120.200 0.024 0.000 2.077 39 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 39 E C 1.957 178.570 176.600 0.021 0.000 0.989 39 E CA 1.336 57.748 56.400 0.020 0.000 0.800 39 E CB 0.066 29.779 29.700 0.022 0.000 0.746 39 E HN 0.448 nan 8.360 nan 0.000 0.452 40 A N 1.311 124.148 122.820 0.029 0.000 1.877 40 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 40 A C 2.449 180.045 177.584 0.021 0.000 1.186 40 A CA 1.985 54.042 52.037 0.033 0.000 0.620 40 A CB -0.993 18.041 19.000 0.057 0.000 0.822 40 A HN 0.428 nan 8.150 nan 0.000 0.443 41 A N -0.424 122.404 122.820 0.013 0.000 1.908 41 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 41 A C 2.257 179.836 177.584 -0.008 0.000 1.181 41 A CA 1.668 53.701 52.037 -0.006 0.000 0.627 41 A CB -0.514 18.479 19.000 -0.012 0.000 0.818 41 A HN 0.549 nan 8.150 nan 0.000 0.445 42 R N -0.750 119.750 120.500 -0.000 0.000 2.091 42 R HA -0.123 4.216 4.340 -0.000 0.000 0.238 42 R C 2.484 178.783 176.300 -0.003 0.000 1.136 42 R CA 1.299 57.398 56.100 -0.002 0.000 0.959 42 R CB -0.435 29.867 30.300 0.003 0.000 0.856 42 R HN 0.538 nan 8.270 nan 0.000 0.437 43 A N 0.683 123.504 122.820 0.002 0.000 1.898 43 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 43 A C 1.994 179.577 177.584 -0.001 0.000 1.181 43 A CA 1.062 53.100 52.037 0.002 0.000 0.620 43 A CB -0.278 18.726 19.000 0.006 0.000 0.819 43 A HN 0.098 nan 8.150 nan 0.000 0.442 44 L N -0.249 120.973 121.223 -0.001 0.000 2.093 44 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 44 L C 2.668 179.528 176.870 -0.017 0.000 1.085 44 L CA 2.215 57.052 54.840 -0.005 0.000 0.755 44 L CB -1.046 41.011 42.059 -0.002 0.000 0.904 44 L HN 0.346 nan 8.230 nan 0.000 0.435 45 T N -1.313 113.226 114.554 -0.025 0.000 2.737 45 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 45 T C 2.052 176.740 174.700 -0.020 0.000 1.038 45 T CA 1.577 63.657 62.100 -0.032 0.000 1.144 45 T CB -0.300 68.549 68.868 -0.032 0.000 0.866 45 T HN 0.524 nan 8.240 nan 0.000 0.434 46 S N 1.519 117.211 115.700 -0.013 0.000 2.428 46 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 46 S C 1.659 176.255 174.600 -0.007 0.000 1.014 46 S CA 0.905 59.100 58.200 -0.009 0.000 0.957 46 S CB -0.384 62.813 63.200 -0.006 0.000 0.784 46 S HN 0.322 nan 8.310 nan 0.000 0.499 47 N N 0.989 119.686 118.700 -0.006 0.000 2.295 47 N HA 0.464 5.204 4.740 -0.000 0.000 0.221 47 N C 1.203 176.713 175.510 -0.001 0.000 1.129 47 N CA 0.462 53.511 53.050 -0.002 0.000 0.836 47 N CB 0.043 38.530 38.487 -0.001 0.000 1.040 47 N HN 0.464 nan 8.380 nan 0.000 0.494 48 A N 0.101 122.918 122.820 -0.006 0.000 1.877 48 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 48 A C 1.760 179.343 177.584 -0.001 0.000 1.186 48 A CA 1.559 53.592 52.037 -0.007 0.000 0.620 48 A CB -0.360 18.627 19.000 -0.021 0.000 0.822 48 A HN 0.276 nan 8.150 nan 0.000 0.443 49 D N -0.034 120.364 120.400 -0.004 0.000 2.104 49 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 49 D C 2.491 178.792 176.300 0.002 0.000 0.994 49 D CA 2.022 56.020 54.000 -0.003 0.000 0.830 49 D CB -0.403 40.394 40.800 -0.005 0.000 0.959 49 D HN 0.579 nan 8.370 nan 0.000 0.452 50 S N -0.189 115.515 115.700 0.006 0.000 2.414 50 S HA -0.016 4.454 4.470 -0.000 0.000 0.227 50 S C 2.220 176.838 174.600 0.029 0.000 1.022 50 S CA 0.240 58.449 58.200 0.014 0.000 0.958 50 S CB -0.448 62.760 63.200 0.013 0.000 0.797 50 S HN 0.196 nan 8.310 nan 0.000 0.493 51 L N 1.031 122.271 121.223 0.028 0.000 2.027 51 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 51 L C 2.760 179.661 176.870 0.051 0.000 1.074 51 L CA 1.119 55.986 54.840 0.045 0.000 0.745 51 L CB -0.686 41.391 42.059 0.031 0.000 0.898 51 L HN 0.238 nan 8.230 nan 0.000 0.433 52 V N 0.141 120.071 119.914 0.027 0.000 2.255 52 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 52 V C 2.581 178.666 176.094 -0.015 0.000 1.051 52 V CA 2.063 64.369 62.300 0.010 0.000 1.018 52 V CB -0.614 31.211 31.823 0.003 0.000 0.641 52 V HN 0.466 nan 8.190 nan 0.000 0.445 53 K N 0.281 120.674 120.400 -0.012 0.000 2.044 53 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 53 K C 2.122 178.693 176.600 -0.049 0.000 1.049 53 K CA 1.995 58.266 56.287 -0.026 0.000 0.927 53 K CB -0.671 31.823 32.500 -0.010 0.000 0.713 53 K HN 0.508 nan 8.250 nan 0.000 0.443 54 G N 0.077 108.871 108.800 -0.012 0.000 2.422 54 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 54 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 54 G C 1.539 176.298 174.900 -0.236 0.000 1.140 54 G CA 0.821 45.901 45.100 -0.034 0.000 0.775 54 G HN 0.458 nan 8.290 nan 0.000 0.545 55 A N 0.315 123.088 122.820 -0.078 0.000 1.873 55 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 55 A C 2.587 180.010 177.584 -0.268 0.000 1.186 55 A CA 1.710 53.675 52.037 -0.120 0.000 0.616 55 A CB -0.691 18.316 19.000 0.011 0.000 0.823 55 A HN 0.221 nan 8.150 nan 0.000 0.442 56 V N 0.033 119.789 119.914 -0.263 0.000 2.332 56 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 56 V C 2.767 178.488 176.094 -0.622 0.000 1.055 56 V CA 2.418 64.455 62.300 -0.439 0.000 1.038 56 V CB -0.752 30.897 31.823 -0.291 0.000 0.651 56 V HN 0.707 nan 8.190 nan 0.000 0.450 57 Q N 0.364 119.955 119.800 -0.349 0.000 2.167 57 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 57 Q C 2.029 177.863 176.000 -0.277 0.000 0.970 57 Q CA 1.926 57.598 55.803 -0.219 0.000 0.855 57 Q CB -0.330 28.340 28.738 -0.113 0.000 0.911 57 Q HN 0.659 nan 8.270 nan 0.000 0.438 58 E N -0.945 119.015 120.200 -0.399 0.000 2.150 58 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 58 E C 1.698 178.130 176.600 -0.281 0.000 0.985 58 E CA 1.044 57.215 56.400 -0.382 0.000 0.814 58 E CB -0.235 29.102 29.700 -0.604 0.000 0.752 58 E HN 0.241 nan 8.360 nan 0.000 0.466 59 V N 0.412 120.125 119.914 -0.335 0.000 2.287 59 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 59 V C 1.935 177.935 176.094 -0.155 0.000 1.053 59 V CA 2.025 64.183 62.300 -0.236 0.000 1.027 59 V CB -0.776 30.779 31.823 -0.448 0.000 0.646 59 V HN 0.320 nan 8.190 nan 0.000 0.447 60 Y N 0.785 120.988 120.300 -0.162 0.000 2.293 60 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 60 Y C 2.459 178.261 175.900 -0.163 0.000 1.137 60 Y CA 0.576 58.572 58.100 -0.174 0.000 1.202 60 Y CB -1.036 37.324 38.460 -0.167 0.000 0.990 60 Y HN 0.343 nan 8.280 nan 0.000 0.537 61 N N 0.273 118.947 118.700 -0.042 0.000 2.270 61 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 61 N C 1.815 177.229 175.510 -0.159 0.000 1.016 61 N CA 1.089 54.087 53.050 -0.087 0.000 0.870 61 N CB -0.134 38.291 38.487 -0.103 0.000 0.979 61 N HN 0.232 nan 8.380 nan 0.000 0.431 62 K N 0.109 120.344 120.400 -0.275 0.000 2.186 62 K HA 0.097 4.416 4.320 -0.000 0.000 0.202 62 K C -0.373 175.804 176.600 -0.706 0.000 1.052 62 K CA 0.731 56.696 56.287 -0.536 0.000 0.965 62 K CB 0.107 32.155 32.500 -0.753 0.000 0.746 62 K HN -0.003 nan 8.250 nan 0.000 0.457 63 F N 0.441 120.320 119.950 -0.118 0.000 2.531 63 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 63 F C -2.076 173.428 175.800 -0.492 0.000 1.292 63 F CA -2.491 55.321 58.000 -0.314 0.000 1.184 63 F CB 1.533 40.298 39.000 -0.393 0.000 1.426 63 F HN -0.048 nan 8.300 nan 0.000 0.559 64 P HA -0.201 nan 4.420 nan 0.000 0.220 64 P C 1.565 178.812 177.300 -0.088 0.000 1.148 64 P CA 1.338 64.392 63.100 -0.077 0.000 0.803 64 P CB -0.252 31.452 31.700 0.005 0.000 0.782 65 Y N -1.271 119.079 120.300 0.082 0.000 2.384 65 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 65 Y C 1.892 177.812 175.900 0.033 0.000 1.152 65 Y CA 0.525 58.658 58.100 0.056 0.000 1.258 65 Y CB -1.946 36.560 38.460 0.076 0.000 0.979 65 Y HN -0.148 nan 8.280 nan 0.000 0.549 66 L N 0.796 121.798 121.223 -0.368 0.000 2.131 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 66 L C 2.399 179.178 176.870 -0.152 0.000 1.092 66 L CA 1.858 56.559 54.840 -0.232 0.000 0.759 66 L CB -0.736 41.112 42.059 -0.352 0.000 0.903 66 L HN 0.530 nan 8.230 nan 0.000 0.435 67 T N -4.096 110.346 114.554 -0.186 0.000 3.129 67 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 67 T C 0.905 175.641 174.700 0.060 0.000 1.117 67 T CA -0.227 61.768 62.100 -0.174 0.000 1.034 67 T CB 0.032 68.699 68.868 -0.334 0.000 0.968 67 T HN 0.056 nan 8.240 nan 0.000 0.526 68 Q N 2.278 122.090 119.800 0.021 0.000 2.340 68 Q HA 0.337 4.677 4.340 -0.000 0.000 0.249 68 Q C -2.576 173.268 176.000 -0.259 0.000 0.957 68 Q CA -2.576 53.202 55.803 -0.041 0.000 0.882 68 Q CB 0.701 29.429 28.738 -0.016 0.000 1.235 68 Q HN 0.201 nan 8.270 nan 0.000 0.439 69 P HA -0.068 nan 4.420 nan 0.000 0.263 69 P C 0.602 177.633 177.300 -0.448 0.000 1.175 69 P CA 1.296 63.764 63.100 -1.054 0.000 0.761 69 P CB 0.275 31.569 31.700 -0.676 0.000 0.794 70 G N 0.824 109.421 108.800 -0.337 0.000 2.205 70 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.261 70 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.261 70 G C 0.177 175.071 174.900 -0.011 0.000 0.980 70 G CA -0.205 44.832 45.100 -0.105 0.000 0.632 70 G HN 0.538 nan 8.290 nan 0.000 0.533 71 Q N -0.790 119.011 119.800 0.001 0.000 2.195 71 Q HA 0.646 4.986 4.340 -0.000 0.000 0.250 71 Q C 1.556 177.610 176.000 0.089 0.000 0.988 71 Q CA -0.782 55.067 55.803 0.076 0.000 0.911 71 Q CB 0.775 29.569 28.738 0.092 0.000 1.258 71 Q HN 0.333 nan 8.270 nan 0.000 0.475 72 M N 0.099 119.745 119.600 0.076 0.000 2.618 72 M HA 0.081 4.560 4.480 -0.000 0.000 0.240 72 M C 1.085 177.332 176.300 -0.088 0.000 1.123 72 M CA 0.529 55.854 55.300 0.041 0.000 1.060 72 M CB 0.250 32.939 32.600 0.148 0.000 1.535 72 M HN 0.700 nan 8.290 nan 0.000 0.507 73 G N -1.076 107.650 108.800 -0.124 0.000 3.393 73 G HA2 0.007 3.967 3.960 -0.000 0.000 0.255 73 G HA3 0.007 3.967 3.960 -0.000 0.000 0.255 73 G C -0.512 174.265 174.900 -0.205 0.000 1.097 73 G CA -0.213 44.782 45.100 -0.176 0.000 0.780 73 G HN 0.299 nan 8.290 nan 0.000 0.540 74 Y N 1.578 121.772 120.300 -0.178 0.000 2.326 74 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 74 Y C 0.555 176.395 175.900 -0.100 0.000 1.023 74 Y CA 0.162 58.172 58.100 -0.149 0.000 1.143 74 Y CB 1.155 39.559 38.460 -0.093 0.000 1.183 74 Y HN 0.462 nan 8.280 nan 0.000 0.485 75 G N 4.850 113.219 108.800 -0.717 0.000 2.675 75 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 75 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 75 G C -0.139 174.607 174.900 -0.256 0.000 1.215 75 G CA -0.369 44.443 45.100 -0.480 0.000 0.777 75 G HN 0.569 nan 8.290 nan 0.000 0.638 76 D N 0.147 120.432 120.400 -0.192 0.000 2.149 76 D HA -0.074 4.566 4.640 -0.000 0.000 0.198 76 D C 2.614 178.874 176.300 -0.067 0.000 0.990 76 D CA 2.097 56.028 54.000 -0.115 0.000 0.839 76 D CB -0.125 40.622 40.800 -0.089 0.000 0.948 76 D HN 0.508 nan 8.370 nan 0.000 0.460 77 T N 0.981 115.506 114.554 -0.049 0.000 2.701 77 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 77 T C 1.679 176.377 174.700 -0.003 0.000 1.040 77 T CA 0.847 62.939 62.100 -0.015 0.000 1.147 77 T CB -0.192 68.679 68.868 0.005 0.000 0.865 77 T HN 0.076 nan 8.240 nan 0.000 0.426 78 N N 1.524 120.221 118.700 -0.006 0.000 2.104 78 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 78 N C 2.046 177.561 175.510 0.009 0.000 1.024 78 N CA 1.182 54.238 53.050 0.011 0.000 0.853 78 N CB -0.309 38.181 38.487 0.005 0.000 1.008 78 N HN 0.559 nan 8.380 nan 0.000 0.424 79 Q N -0.044 119.750 119.800 -0.010 0.000 2.230 79 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 79 Q C 1.963 177.974 176.000 0.019 0.000 0.963 79 Q CA 1.067 56.893 55.803 0.038 0.000 0.866 79 Q CB -0.022 28.719 28.738 0.005 0.000 0.931 79 Q HN 0.373 nan 8.270 nan 0.000 0.452 80 A N 1.625 124.443 122.820 -0.003 0.000 1.929 80 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 80 A C 1.914 179.494 177.584 -0.007 0.000 1.176 80 A CA 1.111 53.143 52.037 -0.009 0.000 0.628 80 A CB -0.157 18.836 19.000 -0.013 0.000 0.816 80 A HN 0.130 nan 8.150 nan 0.000 0.444 81 K N -0.985 119.419 120.400 0.008 0.000 2.148 81 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 81 K C 2.065 178.688 176.600 0.039 0.000 1.050 81 K CA 1.107 57.406 56.287 0.021 0.000 0.942 81 K CB -0.467 32.059 32.500 0.043 0.000 0.724 81 K HN 0.565 nan 8.250 nan 0.000 0.446 82 C N 0.734 120.051 119.300 0.029 0.000 2.432 82 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 82 C C 2.857 177.843 174.990 -0.007 0.000 1.249 82 C CA 1.265 60.285 59.018 0.004 0.000 1.725 82 C CB -0.774 26.923 27.740 -0.071 0.000 2.028 82 C HN 0.551 nan 8.230 nan 0.000 0.477 83 A N 0.238 123.042 122.820 -0.025 0.000 1.933 83 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 83 A C 2.366 179.923 177.584 -0.045 0.000 1.175 83 A CA 1.735 53.753 52.037 -0.033 0.000 0.628 83 A CB -0.776 18.207 19.000 -0.029 0.000 0.814 83 A HN 0.734 nan 8.150 nan 0.000 0.444 84 R N -0.214 120.238 120.500 -0.080 0.000 2.080 84 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 84 R C 1.429 177.516 176.300 -0.355 0.000 1.137 84 R CA 2.100 58.072 56.100 -0.214 0.000 0.943 84 R CB -0.466 29.716 30.300 -0.197 0.000 0.846 84 R HN 0.434 nan 8.270 nan 0.000 0.431 85 D N 0.464 120.800 120.400 -0.107 0.000 2.117 85 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 85 D C 1.957 178.470 176.300 0.355 0.000 0.987 85 D CA 1.325 55.419 54.000 0.155 0.000 0.829 85 D CB -0.202 40.864 40.800 0.443 0.000 0.961 85 D HN 0.336 nan 8.370 nan 0.000 0.460 86 I N 0.309 121.034 120.570 0.259 0.000 2.286 86 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 86 I C 2.419 178.663 176.117 0.211 0.000 1.115 86 I CA 0.793 62.240 61.300 0.246 0.000 1.392 86 I CB -0.153 37.901 38.000 0.089 0.000 1.065 86 I HN -0.043 nan 8.210 nan 0.000 0.418 87 S N -0.079 115.681 115.700 0.099 0.000 2.383 87 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 87 S C 2.140 176.826 174.600 0.143 0.000 1.026 87 S CA 1.159 59.396 58.200 0.063 0.000 0.981 87 S CB -0.291 62.900 63.200 -0.015 0.000 0.818 87 S HN 0.408 nan 8.310 nan 0.000 0.472 88 H N 0.213 119.370 119.070 0.145 0.000 2.265 88 H HA -0.116 4.440 4.556 -0.000 0.000 0.293 88 H C 1.929 177.395 175.328 0.231 0.000 1.089 88 H CA 2.168 58.326 56.048 0.184 0.000 1.244 88 H CB -1.214 28.660 29.762 0.187 0.000 1.355 88 H HN 0.559 nan 8.280 nan 0.000 0.485 89 Y N -0.191 120.293 120.300 0.307 0.000 2.128 89 Y HA -0.201 4.348 4.550 -0.000 0.000 0.284 89 Y C 2.719 178.702 175.900 0.140 0.000 1.154 89 Y CA 1.096 59.331 58.100 0.224 0.000 1.149 89 Y CB -0.468 38.105 38.460 0.188 0.000 0.976 89 Y HN 0.085 nan 8.280 nan 0.000 0.505 90 L N 0.161 121.526 121.223 0.237 0.000 2.056 90 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 90 L C 2.504 179.324 176.870 -0.082 0.000 1.078 90 L CA 1.638 56.528 54.840 0.084 0.000 0.749 90 L CB -0.604 41.488 42.059 0.056 0.000 0.901 90 L HN 0.063 nan 8.230 nan 0.000 0.433 91 R N -1.596 118.788 120.500 -0.193 0.000 2.073 91 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 91 R C 2.202 177.902 176.300 -0.999 0.000 1.134 91 R CA 1.937 57.664 56.100 -0.621 0.000 0.952 91 R CB -0.381 29.518 30.300 -0.670 0.000 0.850 91 R HN 0.320 nan 8.270 nan 0.000 0.433 92 F N 0.203 119.890 119.950 -0.438 0.000 2.407 92 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 92 F C 1.922 177.622 175.800 -0.167 0.000 1.097 92 F CA 0.728 58.551 58.000 -0.296 0.000 1.422 92 F CB -0.056 38.851 39.000 -0.154 0.000 1.067 92 F HN 0.027 nan 8.300 nan 0.000 0.539 93 I N -0.299 120.272 120.570 0.003 0.000 2.252 93 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 93 I C 2.642 178.671 176.117 -0.147 0.000 1.102 93 I CA 1.774 63.064 61.300 -0.016 0.000 1.385 93 I CB -0.737 37.320 38.000 0.096 0.000 1.064 93 I HN 0.197 nan 8.210 nan 0.000 0.414 94 T N -1.432 113.017 114.554 -0.175 0.000 2.867 94 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 94 T C 1.891 176.540 174.700 -0.086 0.000 1.057 94 T CA 1.139 63.148 62.100 -0.151 0.000 1.136 94 T CB -0.554 68.214 68.868 -0.167 0.000 0.874 94 T HN 0.168 nan 8.240 nan 0.000 0.466 95 Y N 2.221 122.395 120.300 -0.209 0.000 2.200 95 Y HA 0.090 4.640 4.550 -0.000 0.000 0.290 95 Y C 3.224 178.996 175.900 -0.213 0.000 1.137 95 Y CA 0.200 58.175 58.100 -0.210 0.000 1.163 95 Y CB -1.107 37.205 38.460 -0.247 0.000 0.988 95 Y HN 0.265 nan 8.280 nan 0.000 0.518 96 S N 0.282 115.909 115.700 -0.121 0.000 2.368 96 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 96 S C 2.250 176.495 174.600 -0.592 0.000 1.030 96 S CA 1.196 59.150 58.200 -0.411 0.000 0.999 96 S CB -0.736 62.042 63.200 -0.702 0.000 0.844 96 S HN 0.318 nan 8.310 nan 0.000 0.459 97 L N 1.056 121.926 121.223 -0.587 0.000 1.990 97 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 97 L C 2.359 179.166 176.870 -0.105 0.000 1.072 97 L CA 1.168 55.840 54.840 -0.279 0.000 0.755 97 L CB -0.704 41.282 42.059 -0.121 0.000 0.889 97 L HN 0.198 nan 8.230 nan 0.000 0.432 98 V N -0.366 119.503 119.914 -0.075 0.000 2.515 98 V HA -0.213 3.907 4.120 -0.000 0.000 0.250 98 V C 2.473 178.550 176.094 -0.028 0.000 1.058 98 V CA 1.601 63.886 62.300 -0.025 0.000 1.064 98 V CB -0.733 31.088 31.823 -0.003 0.000 0.675 98 V HN 0.489 nan 8.190 nan 0.000 0.461 99 A N -0.476 122.310 122.820 -0.056 0.000 2.123 99 A HA 0.366 4.686 4.320 -0.000 0.000 0.214 99 A C 1.952 179.511 177.584 -0.041 0.000 1.152 99 A CA 1.012 53.020 52.037 -0.047 0.000 0.728 99 A CB -0.416 18.553 19.000 -0.052 0.000 0.814 99 A HN 1.245 nan 8.150 nan 0.000 0.464 100 G N -2.152 106.629 108.800 -0.033 0.000 2.182 100 G HA2 0.294 4.254 3.960 -0.000 0.000 0.248 100 G HA3 0.294 4.254 3.960 -0.000 0.000 0.248 100 G C 0.612 175.522 174.900 0.016 0.000 1.042 100 G CA 0.427 45.521 45.100 -0.010 0.000 0.775 100 G HN 1.996 nan 8.290 nan 0.000 0.501 101 G N -2.541 106.286 108.800 0.044 0.000 2.356 101 G HA2 0.657 4.617 3.960 -0.000 0.000 0.294 101 G HA3 0.657 4.617 3.960 -0.000 0.000 0.294 101 G C 0.521 175.458 174.900 0.063 0.000 1.423 101 G CA 0.791 45.932 45.100 0.068 0.000 0.806 101 G HN 1.352 nan 8.290 nan 0.000 0.527 102 T N -1.873 112.705 114.554 0.040 0.000 3.113 102 T HA 0.219 4.569 4.350 -0.000 0.000 0.256 102 T C 2.378 177.091 174.700 0.022 0.000 1.131 102 T CA 1.643 63.719 62.100 -0.040 0.000 1.074 102 T CB 0.132 68.761 68.868 -0.397 0.000 0.944 102 T HN 1.343 nan 8.240 nan 0.000 0.516 103 G N 3.014 111.835 108.800 0.036 0.000 2.556 103 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 103 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 103 G C -0.570 174.412 174.900 0.138 0.000 1.156 103 G CA 1.001 46.145 45.100 0.073 0.000 0.766 103 G HN 0.471 nan 8.290 nan 0.000 0.583 104 P HA -0.043 nan 4.420 nan 0.000 0.215 104 P C 2.100 179.558 177.300 0.264 0.000 1.153 104 P CA 0.723 63.995 63.100 0.287 0.000 0.853 104 P CB -0.124 31.754 31.700 0.296 0.000 0.788 105 L N -0.691 120.643 121.223 0.185 0.000 2.056 105 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 105 L C 2.051 178.979 176.870 0.097 0.000 1.078 105 L CA 1.509 56.424 54.840 0.125 0.000 0.749 105 L CB -0.954 41.255 42.059 0.251 0.000 0.901 105 L HN -0.053 nan 8.230 nan 0.000 0.433 106 D N 0.034 120.528 120.400 0.157 0.000 2.123 106 D HA -0.190 4.449 4.640 -0.000 0.000 0.196 106 D C 1.701 178.016 176.300 0.026 0.000 0.992 106 D CA 1.387 55.460 54.000 0.122 0.000 0.833 106 D CB -0.180 40.697 40.800 0.128 0.000 0.954 106 D HN 0.303 nan 8.370 nan 0.000 0.455 107 D N -1.317 119.105 120.400 0.037 0.000 2.249 107 D HA -0.037 4.602 4.640 -0.000 0.000 0.205 107 D C 1.517 177.660 176.300 -0.262 0.000 0.962 107 D CA 0.655 54.603 54.000 -0.087 0.000 0.860 107 D CB -0.065 40.702 40.800 -0.056 0.000 0.955 107 D HN 0.361 nan 8.370 nan 0.000 0.505 108 Y N -0.818 119.291 120.300 -0.319 0.000 2.535 108 Y HA 0.337 4.887 4.550 -0.000 0.000 0.266 108 Y C 1.955 177.501 175.900 -0.590 0.000 1.088 108 Y CA 0.035 57.806 58.100 -0.547 0.000 1.285 108 Y CB 0.901 38.695 38.460 -1.109 0.000 1.166 108 Y HN -0.129 nan 8.280 nan 0.000 0.525 109 I N -2.049 118.303 120.570 -0.363 0.000 3.366 109 I HA -0.064 4.106 4.170 -0.000 0.000 0.267 109 I C 1.697 177.696 176.117 -0.197 0.000 1.149 109 I CA 0.305 61.392 61.300 -0.355 0.000 1.436 109 I CB -0.071 37.625 38.000 -0.508 0.000 1.379 109 I HN -0.151 nan 8.210 nan 0.000 0.460 110 V N 1.687 121.535 119.914 -0.111 0.000 2.379 110 V HA -0.010 4.110 4.120 -0.000 0.000 0.245 110 V C 1.375 177.431 176.094 -0.063 0.000 1.044 110 V CA 0.961 63.225 62.300 -0.060 0.000 1.036 110 V CB -0.826 30.996 31.823 -0.002 0.000 0.664 110 V HN 0.368 nan 8.190 nan 0.000 0.453 111 A N 0.380 123.157 122.820 -0.071 0.000 2.484 111 A HA 0.466 4.786 4.320 -0.000 0.000 0.268 111 A C 1.463 178.999 177.584 -0.080 0.000 1.114 111 A CA 0.682 52.677 52.037 -0.071 0.000 0.780 111 A CB -0.707 18.244 19.000 -0.082 0.000 1.061 111 A HN 1.342 nan 8.150 nan 0.000 0.505 112 G N 1.506 110.271 108.800 -0.058 0.000 2.175 112 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 112 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 112 G C 0.798 175.675 174.900 -0.037 0.000 0.982 112 G CA 0.584 45.657 45.100 -0.045 0.000 0.641 112 G HN 1.338 nan 8.290 nan 0.000 0.527 113 L N 0.761 121.954 121.223 -0.051 0.000 1.971 113 L HA 0.085 4.425 4.340 -0.000 0.000 0.215 113 L C 2.789 179.641 176.870 -0.030 0.000 1.072 113 L CA 3.154 57.963 54.840 -0.051 0.000 0.758 113 L CB -0.665 41.360 42.059 -0.057 0.000 0.889 113 L HN 0.425 nan 8.230 nan 0.000 0.433 114 R N -0.691 119.792 120.500 -0.028 0.000 2.075 114 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 114 R C 2.051 178.345 176.300 -0.011 0.000 1.126 114 R CA 1.552 57.638 56.100 -0.024 0.000 0.963 114 R CB -0.334 29.950 30.300 -0.028 0.000 0.858 114 R HN 0.457 nan 8.270 nan 0.000 0.435 115 E N 0.182 120.378 120.200 -0.007 0.000 2.051 115 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 115 E C 2.007 178.626 176.600 0.032 0.000 0.991 115 E CA 1.257 57.657 56.400 -0.000 0.000 0.799 115 E CB -0.249 29.448 29.700 -0.005 0.000 0.748 115 E HN 0.036 nan 8.360 nan 0.000 0.449 116 V N 1.725 121.679 119.914 0.067 0.000 2.261 116 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 116 V C 1.743 177.977 176.094 0.233 0.000 1.047 116 V CA 1.960 64.369 62.300 0.182 0.000 1.015 116 V CB -0.568 31.334 31.823 0.132 0.000 0.642 116 V HN 0.272 nan 8.190 nan 0.000 0.446 117 N N -0.116 118.651 118.700 0.111 0.000 2.223 117 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 117 N C 1.922 177.468 175.510 0.059 0.000 1.016 117 N CA 1.269 54.373 53.050 0.089 0.000 0.863 117 N CB -0.446 38.043 38.487 0.002 0.000 0.983 117 N HN 0.419 nan 8.380 nan 0.000 0.429 118 R N 0.238 120.750 120.500 0.020 0.000 2.066 118 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 118 R C 1.559 177.838 176.300 -0.035 0.000 1.131 118 R CA 1.525 57.615 56.100 -0.017 0.000 0.955 118 R CB -0.179 30.105 30.300 -0.028 0.000 0.851 118 R HN 0.156 nan 8.270 nan 0.000 0.432 119 T N 0.095 114.610 114.554 -0.065 0.000 2.777 119 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 119 T C 1.012 175.499 174.700 -0.354 0.000 1.040 119 T CA 1.212 63.169 62.100 -0.239 0.000 1.141 119 T CB -0.136 68.511 68.868 -0.367 0.000 0.868 119 T HN 0.165 nan 8.240 nan 0.000 0.444 120 F N 1.346 121.318 119.950 0.037 0.000 2.693 120 F HA 0.344 4.871 4.527 -0.000 0.000 0.303 120 F C 0.853 176.705 175.800 0.086 0.000 1.097 120 F CA -0.598 57.443 58.000 0.069 0.000 1.330 120 F CB -0.484 38.570 39.000 0.090 0.000 1.067 120 F HN 0.034 nan 8.300 nan 0.000 0.565 121 N N 1.447 120.231 118.700 0.140 0.000 2.738 121 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 121 N C -0.873 174.674 175.510 0.062 0.000 1.047 121 N CA 0.465 53.567 53.050 0.086 0.000 0.707 121 N CB -1.524 37.031 38.487 0.115 0.000 0.937 121 N HN 0.294 nan 8.380 nan 0.000 0.545 122 L N 0.728 121.961 121.223 0.016 0.000 2.264 122 L HA 0.290 4.630 4.340 -0.000 0.000 0.289 122 L C 0.570 177.144 176.870 -0.494 0.000 1.044 122 L CA -0.470 54.289 54.840 -0.134 0.000 0.807 122 L CB 1.483 43.691 42.059 0.247 0.000 1.192 122 L HN -0.048 nan 8.230 nan 0.000 0.425 123 S N 4.673 119.541 115.700 -1.386 0.000 2.505 123 S HA 0.156 4.626 4.470 -0.000 0.000 0.276 123 S C -1.436 172.805 174.600 -0.597 0.000 1.274 123 S CA -1.038 56.511 58.200 -1.085 0.000 1.053 123 S CB 1.018 63.298 63.200 -1.532 0.000 0.919 123 S HN 0.484 nan 8.310 nan 0.000 0.490 124 P HA -0.157 nan 4.420 nan 0.000 0.218 124 P C 1.511 178.818 177.300 0.012 0.000 1.146 124 P CA 1.138 64.236 63.100 -0.003 0.000 0.813 124 P CB -0.186 31.493 31.700 -0.034 0.000 0.778 125 S N -1.940 113.677 115.700 -0.139 0.000 2.382 125 S HA -0.163 4.306 4.470 -0.000 0.000 0.228 125 S C 1.854 176.531 174.600 0.128 0.000 1.027 125 S CA 0.669 58.864 58.200 -0.009 0.000 0.991 125 S CB -1.492 61.674 63.200 -0.056 0.000 0.823 125 S HN 0.077 nan 8.310 nan 0.000 0.469 126 W N 1.297 122.493 121.300 -0.173 0.000 2.355 126 W HA 0.028 4.688 4.660 0.000 0.000 0.309 126 W C 2.233 178.606 176.519 -0.242 0.000 1.206 126 W CA 0.267 57.459 57.345 -0.256 0.000 1.284 126 W CB -1.731 27.417 29.460 -0.519 0.000 1.145 126 W HN 0.382 nan 8.180 nan 0.000 0.502 127 Y N -0.093 120.290 120.300 0.137 0.000 2.242 127 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 127 Y C 2.515 178.365 175.900 -0.083 0.000 1.137 127 Y CA 1.203 59.264 58.100 -0.065 0.000 1.181 127 Y CB -1.205 37.139 38.460 -0.193 0.000 0.989 127 Y HN -0.174 nan 8.280 nan 0.000 0.527 128 I N -0.181 120.467 120.570 0.131 0.000 2.226 128 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 128 I C 2.439 178.615 176.117 0.098 0.000 1.100 128 I CA 1.652 63.008 61.300 0.093 0.000 1.374 128 I CB -0.207 37.852 38.000 0.098 0.000 1.057 128 I HN 0.155 nan 8.210 nan 0.000 0.413 129 E N 1.348 121.636 120.200 0.146 0.000 2.072 129 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 129 E C 2.125 178.770 176.600 0.075 0.000 0.985 129 E CA 1.617 58.094 56.400 0.128 0.000 0.801 129 E CB -0.186 29.645 29.700 0.219 0.000 0.750 129 E HN 0.405 nan 8.360 nan 0.000 0.452 130 A N 0.372 123.212 122.820 0.035 0.000 1.908 130 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 130 A C 2.312 179.927 177.584 0.051 0.000 1.181 130 A CA 1.553 53.591 52.037 0.001 0.000 0.627 130 A CB -0.752 18.208 19.000 -0.067 0.000 0.818 130 A HN 0.345 nan 8.150 nan 0.000 0.445 131 L N -0.992 120.249 121.223 0.031 0.000 2.109 131 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 131 L C 2.555 179.460 176.870 0.058 0.000 1.086 131 L CA 1.453 56.317 54.840 0.040 0.000 0.760 131 L CB -0.336 41.737 42.059 0.022 0.000 0.910 131 L HN 0.326 nan 8.230 nan 0.000 0.437 132 K N -1.151 119.288 120.400 0.064 0.000 2.097 132 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 132 K C 2.168 178.799 176.600 0.052 0.000 1.049 132 K CA 1.104 57.424 56.287 0.055 0.000 0.933 132 K CB -0.283 32.252 32.500 0.058 0.000 0.717 132 K HN 0.367 nan 8.250 nan 0.000 0.442 133 H N 1.036 120.103 119.070 -0.006 0.000 2.321 133 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 133 H C 2.078 177.402 175.328 -0.007 0.000 1.087 133 H CA 1.576 57.615 56.048 -0.015 0.000 1.319 133 H CB 0.041 29.783 29.762 -0.034 0.000 1.379 133 H HN 0.106 nan 8.280 nan 0.000 0.501 134 I N 0.896 121.478 120.570 0.020 0.000 2.194 134 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 134 I C 2.842 178.931 176.117 -0.047 0.000 1.093 134 I CA 1.368 62.661 61.300 -0.012 0.000 1.355 134 I CB -0.263 37.767 38.000 0.050 0.000 1.046 134 I HN 0.215 nan 8.210 nan 0.000 0.413 135 K N 0.971 121.358 120.400 -0.022 0.000 2.057 135 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 135 K C 2.145 178.714 176.600 -0.051 0.000 1.049 135 K CA 1.581 57.859 56.287 -0.015 0.000 0.931 135 K CB -0.386 32.120 32.500 0.009 0.000 0.714 135 K HN 0.407 nan 8.250 nan 0.000 0.440 136 G N 1.581 110.322 108.800 -0.099 0.000 2.446 136 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 136 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 136 G C 1.444 176.264 174.900 -0.134 0.000 1.168 136 G CA 0.651 45.677 45.100 -0.122 0.000 0.771 136 G HN 0.188 nan 8.290 nan 0.000 0.551 137 K N 0.192 120.478 120.400 -0.189 0.000 2.062 137 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 137 K C 2.633 179.192 176.600 -0.069 0.000 1.051 137 K CA 0.597 56.799 56.287 -0.141 0.000 0.941 137 K CB -0.792 31.610 32.500 -0.162 0.000 0.719 137 K HN 0.264 nan 8.250 nan 0.000 0.440 138 V N 1.126 121.010 119.914 -0.050 0.000 2.490 138 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 138 V C 2.375 178.460 176.094 -0.015 0.000 1.061 138 V CA 2.040 64.329 62.300 -0.019 0.000 1.064 138 V CB -1.008 30.815 31.823 0.000 0.000 0.670 138 V HN 0.416 nan 8.190 nan 0.000 0.461 139 G N -0.380 108.406 108.800 -0.023 0.000 2.479 139 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 139 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 139 G C 1.580 176.471 174.900 -0.016 0.000 1.115 139 G CA 1.254 46.344 45.100 -0.017 0.000 0.757 139 G HN 0.593 nan 8.290 nan 0.000 0.560 140 S N -0.500 115.186 115.700 -0.022 0.000 2.517 140 S HA 0.099 4.569 4.470 -0.000 0.000 0.214 140 S C 1.912 176.505 174.600 -0.011 0.000 0.991 140 S CA 0.131 58.321 58.200 -0.017 0.000 0.906 140 S CB 0.357 63.544 63.200 -0.022 0.000 0.789 140 S HN 0.499 nan 8.310 nan 0.000 0.513 141 Q N 0.189 119.983 119.800 -0.010 0.000 2.391 141 Q HA 0.363 4.702 4.340 -0.000 0.000 0.211 141 Q C -0.057 175.943 176.000 0.000 0.000 0.908 141 Q CA 0.491 56.291 55.803 -0.005 0.000 0.920 141 Q CB 0.468 29.203 28.738 -0.006 0.000 1.056 141 Q HN 0.389 nan 8.270 nan 0.000 0.523 142 L N -0.224 121.000 121.223 0.002 0.000 2.350 142 L HA 0.550 4.890 4.340 -0.000 0.000 0.260 142 L C -0.520 176.354 176.870 0.006 0.000 1.015 142 L CA -0.797 54.047 54.840 0.008 0.000 0.821 142 L CB 2.303 44.371 42.059 0.014 0.000 1.370 142 L HN -0.034 nan 8.230 nan 0.000 0.416 143 S N -0.555 115.150 115.700 0.009 0.000 2.671 143 S HA 0.913 5.383 4.470 -0.000 0.000 0.277 143 S C -0.073 174.534 174.600 0.011 0.000 1.165 143 S CA -0.147 58.058 58.200 0.008 0.000 0.822 143 S CB 1.628 64.831 63.200 0.005 0.000 1.150 143 S HN 1.341 nan 8.310 nan 0.000 0.479 144 G N 1.270 110.076 108.800 0.009 0.000 2.564 144 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.273 144 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.273 144 G C 0.510 175.418 174.900 0.014 0.000 1.242 144 G CA 0.702 45.808 45.100 0.011 0.000 0.951 144 G HN 0.784 nan 8.290 nan 0.000 0.564 145 Q N 0.828 120.637 119.800 0.016 0.000 2.167 145 Q HA 0.003 4.343 4.340 -0.000 0.000 0.202 145 Q C 0.492 176.508 176.000 0.028 0.000 0.970 145 Q CA 2.284 58.099 55.803 0.019 0.000 0.855 145 Q CB -1.271 27.478 28.738 0.020 0.000 0.911 145 Q HN 0.484 nan 8.270 nan 0.000 0.438 146 P HA -0.165 nan 4.420 nan 0.000 0.216 146 P C 1.596 178.919 177.300 0.039 0.000 1.153 146 P CA 0.848 63.970 63.100 0.036 0.000 0.858 146 P CB -0.094 31.623 31.700 0.029 0.000 0.789 147 L N -0.728 120.512 121.223 0.028 0.000 2.017 147 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 147 L C 2.093 178.980 176.870 0.027 0.000 1.073 147 L CA 2.245 57.101 54.840 0.026 0.000 0.745 147 L CB -1.724 40.345 42.059 0.016 0.000 0.894 147 L HN -0.043 nan 8.230 nan 0.000 0.432 148 T N -0.504 114.062 114.554 0.020 0.000 2.720 148 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 148 T C 1.759 176.463 174.700 0.007 0.000 1.037 148 T CA 1.460 63.566 62.100 0.009 0.000 1.144 148 T CB -0.187 68.682 68.868 0.003 0.000 0.864 148 T HN 0.366 nan 8.240 nan 0.000 0.444 149 E N 1.044 121.264 120.200 0.034 0.000 2.051 149 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 149 E C 2.615 179.303 176.600 0.147 0.000 0.991 149 E CA 1.258 57.706 56.400 0.079 0.000 0.799 149 E CB -0.509 29.264 29.700 0.123 0.000 0.748 149 E HN 0.498 nan 8.360 nan 0.000 0.449 150 A N 1.963 124.859 122.820 0.127 0.000 1.877 150 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 150 A C 1.977 179.636 177.584 0.126 0.000 1.186 150 A CA 1.718 53.841 52.037 0.143 0.000 0.620 150 A CB -0.593 18.459 19.000 0.086 0.000 0.822 150 A HN 0.164 nan 8.150 nan 0.000 0.443 151 N N 0.443 119.183 118.700 0.068 0.000 2.104 151 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 151 N C 1.877 177.405 175.510 0.030 0.000 1.024 151 N CA 1.596 54.674 53.050 0.047 0.000 0.853 151 N CB -0.635 37.866 38.487 0.023 0.000 1.008 151 N HN 0.483 nan 8.380 nan 0.000 0.424 152 A N 0.266 123.063 122.820 -0.039 0.000 1.883 152 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 152 A C 1.879 179.371 177.584 -0.153 0.000 1.186 152 A CA 1.326 53.266 52.037 -0.162 0.000 0.624 152 A CB -0.977 17.803 19.000 -0.367 0.000 0.822 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 Y N -0.382 119.968 120.300 0.083 0.000 2.337 153 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 153 Y C 2.159 178.168 175.900 0.182 0.000 1.123 153 Y CA 0.793 58.965 58.100 0.121 0.000 1.201 153 Y CB -0.394 38.109 38.460 0.071 0.000 1.011 153 Y HN 0.213 nan 8.280 nan 0.000 0.545 154 I N -0.175 120.548 120.570 0.255 0.000 2.202 154 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 154 I C 1.754 177.974 176.117 0.171 0.000 1.091 154 I CA 1.453 62.872 61.300 0.198 0.000 1.368 154 I CB -0.284 37.795 38.000 0.132 0.000 1.058 154 I HN 0.137 nan 8.210 nan 0.000 0.410 155 D N 0.002 120.483 120.400 0.135 0.000 2.144 155 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 155 D C 1.926 178.304 176.300 0.131 0.000 0.978 155 D CA 1.200 55.262 54.000 0.104 0.000 0.833 155 D CB -0.347 40.493 40.800 0.067 0.000 0.961 155 D HN 0.328 nan 8.370 nan 0.000 0.470 156 Y N 1.195 121.528 120.300 0.054 0.000 2.165 156 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 156 Y C 2.408 178.372 175.900 0.108 0.000 1.155 156 Y CA 1.239 59.380 58.100 0.069 0.000 1.164 156 Y CB -0.396 38.117 38.460 0.089 0.000 0.978 156 Y HN 0.014 nan 8.280 nan 0.000 0.513 157 C N -0.101 119.334 119.300 0.224 0.000 2.446 157 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 157 C C 2.758 177.809 174.990 0.102 0.000 1.275 157 C CA 1.062 60.201 59.018 0.201 0.000 1.727 157 C CB -1.367 26.583 27.740 0.350 0.000 2.010 157 C HN 0.589 nan 8.230 nan 0.000 0.486 158 I N 1.342 121.961 120.570 0.082 0.000 2.208 158 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 158 I C 2.456 178.577 176.117 0.006 0.000 1.097 158 I CA 1.477 62.804 61.300 0.045 0.000 1.363 158 I CB -0.613 37.417 38.000 0.050 0.000 1.051 158 I HN 0.476 nan 8.210 nan 0.000 0.413 159 N N 0.868 119.549 118.700 -0.030 0.000 2.142 159 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 159 N C 1.916 177.359 175.510 -0.111 0.000 1.023 159 N CA 1.555 54.560 53.050 -0.074 0.000 0.852 159 N CB -0.095 38.328 38.487 -0.106 0.000 0.998 159 N HN 0.333 nan 8.380 nan 0.000 0.424 160 A N 0.860 123.576 122.820 -0.173 0.000 2.070 160 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 160 A C 2.116 179.663 177.584 -0.061 0.000 1.159 160 A CA 0.871 52.813 52.037 -0.158 0.000 0.656 160 A CB -0.396 18.487 19.000 -0.195 0.000 0.800 160 A HN 0.231 nan 8.150 nan 0.000 0.453 161 L N -0.490 120.721 121.223 -0.020 0.000 2.567 161 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 161 L C 0.652 177.517 176.870 -0.008 0.000 1.119 161 L CA -0.195 54.647 54.840 0.002 0.000 0.871 161 L CB 0.133 42.214 42.059 0.037 0.000 1.036 161 L HN 0.202 nan 8.230 nan 0.000 0.459 162 S N 0.000 115.689 115.700 -0.018 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 162 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517