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 1qpr_1_C DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.126 45.100 0.043 0.000 0.502 3 L N 3.016 124.150 121.223 -0.149 0.000 2.397 3 L HA 0.511 4.850 4.340 -0.000 0.000 0.271 3 L C 1.346 178.154 176.870 -0.105 0.000 1.148 3 L CA -0.278 54.405 54.840 -0.263 0.000 0.825 3 L CB 1.475 43.329 42.059 -0.342 0.000 1.117 3 L HN 0.515 nan 8.230 nan 0.000 0.456 4 S N 0.492 116.154 115.700 -0.064 0.000 2.652 4 S HA 0.138 4.608 4.470 -0.000 0.000 0.267 4 S C 0.705 175.317 174.600 0.020 0.000 1.201 4 S CA -0.699 57.516 58.200 0.025 0.000 0.996 4 S CB 0.955 64.222 63.200 0.112 0.000 1.054 4 S HN 0.649 nan 8.310 nan 0.000 0.561 5 D N 0.585 121.032 120.400 0.078 0.000 2.104 5 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 5 D C 1.742 178.123 176.300 0.135 0.000 0.994 5 D CA 1.605 55.657 54.000 0.086 0.000 0.830 5 D CB -0.286 40.570 40.800 0.093 0.000 0.959 5 D HN 0.871 nan 8.370 nan 0.000 0.452 6 W N 2.300 123.588 121.300 -0.020 0.000 2.467 6 W HA 0.002 4.662 4.660 -0.000 0.000 0.275 6 W C 1.350 177.852 176.519 -0.028 0.000 1.239 6 W CA 0.480 57.814 57.345 -0.018 0.000 1.266 6 W CB -0.344 29.111 29.460 -0.008 0.000 1.112 6 W HN -0.020 nan 8.180 nan 0.000 0.576 7 E N 0.879 120.850 120.200 -0.382 0.000 2.072 7 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 7 E C 2.221 178.632 176.600 -0.316 0.000 0.982 7 E CA 1.169 57.254 56.400 -0.524 0.000 0.803 7 E CB -0.386 29.058 29.700 -0.427 0.000 0.755 7 E HN 0.029 nan 8.360 nan 0.000 0.453 8 L N 0.904 122.013 121.223 -0.190 0.000 2.042 8 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 8 L C 2.184 178.994 176.870 -0.099 0.000 1.076 8 L CA 1.905 56.667 54.840 -0.131 0.000 0.749 8 L CB -0.774 41.242 42.059 -0.072 0.000 0.893 8 L HN 0.069 nan 8.230 nan 0.000 0.432 9 A N -1.238 121.542 122.820 -0.066 0.000 1.930 9 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 9 A C 2.429 179.974 177.584 -0.065 0.000 1.175 9 A CA 1.521 53.541 52.037 -0.029 0.000 0.627 9 A CB -0.874 18.151 19.000 0.042 0.000 0.815 9 A HN 0.452 nan 8.150 nan 0.000 0.443 10 A N -0.040 122.691 122.820 -0.148 0.000 1.898 10 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 10 A C 2.496 179.986 177.584 -0.157 0.000 1.181 10 A CA 1.988 53.908 52.037 -0.195 0.000 0.620 10 A CB -0.985 17.767 19.000 -0.413 0.000 0.819 10 A HN 0.987 nan 8.150 nan 0.000 0.442 11 A N -0.091 122.627 122.820 -0.170 0.000 1.877 11 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 11 A C 2.250 179.780 177.584 -0.090 0.000 1.186 11 A CA 1.570 53.527 52.037 -0.133 0.000 0.620 11 A CB -0.496 18.417 19.000 -0.146 0.000 0.822 11 A HN 0.540 nan 8.150 nan 0.000 0.443 12 R N -0.576 119.879 120.500 -0.075 0.000 2.081 12 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 12 R C 2.475 178.751 176.300 -0.041 0.000 1.131 12 R CA 1.207 57.278 56.100 -0.048 0.000 0.960 12 R CB -0.473 29.807 30.300 -0.033 0.000 0.856 12 R HN 0.527 nan 8.270 nan 0.000 0.436 13 A N 1.199 123.993 122.820 -0.043 0.000 1.902 13 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 13 A C 2.362 179.922 177.584 -0.040 0.000 1.181 13 A CA 1.692 53.709 52.037 -0.033 0.000 0.623 13 A CB -0.610 18.374 19.000 -0.027 0.000 0.818 13 A HN 0.398 nan 8.150 nan 0.000 0.443 14 A N 0.309 123.096 122.820 -0.055 0.000 1.898 14 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 14 A C 2.111 179.666 177.584 -0.048 0.000 1.181 14 A CA 1.590 53.594 52.037 -0.056 0.000 0.620 14 A CB -0.742 18.214 19.000 -0.073 0.000 0.819 14 A HN 1.106 nan 8.150 nan 0.000 0.442 15 I N -1.577 118.964 120.570 -0.048 0.000 2.361 15 I HA -0.047 4.123 4.170 -0.000 0.000 0.251 15 I C 2.221 178.318 176.117 -0.033 0.000 1.133 15 I CA 1.752 63.028 61.300 -0.041 0.000 1.413 15 I CB -0.485 37.489 38.000 -0.043 0.000 1.073 15 I HN 0.153 nan 8.210 nan 0.000 0.424 16 A N 1.245 124.047 122.820 -0.030 0.000 1.898 16 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 16 A C 2.477 180.047 177.584 -0.024 0.000 1.181 16 A CA 1.496 53.518 52.037 -0.024 0.000 0.620 16 A CB -0.636 18.351 19.000 -0.022 0.000 0.819 16 A HN 0.513 nan 8.150 nan 0.000 0.442 17 R N -0.729 119.756 120.500 -0.026 0.000 2.092 17 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 17 R C 2.371 178.658 176.300 -0.021 0.000 1.119 17 R CA 1.012 57.098 56.100 -0.023 0.000 0.970 17 R CB -0.567 29.718 30.300 -0.025 0.000 0.864 17 R HN 0.524 nan 8.270 nan 0.000 0.440 18 G N 1.428 110.214 108.800 -0.024 0.000 2.433 18 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 18 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 18 G C 1.442 176.336 174.900 -0.011 0.000 1.186 18 G CA 0.469 45.558 45.100 -0.019 0.000 0.779 18 G HN 0.117 nan 8.290 nan 0.000 0.543 19 L N 0.414 121.628 121.223 -0.015 0.000 2.083 19 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 19 L C 2.524 179.388 176.870 -0.009 0.000 1.083 19 L CA 1.481 56.315 54.840 -0.011 0.000 0.752 19 L CB -0.382 41.668 42.059 -0.015 0.000 0.899 19 L HN 0.257 nan 8.230 nan 0.000 0.433 20 D N 0.104 120.494 120.400 -0.017 0.000 2.144 20 D HA -0.210 4.429 4.640 -0.000 0.000 0.199 20 D C 2.015 178.301 176.300 -0.023 0.000 0.984 20 D CA 1.195 55.178 54.000 -0.028 0.000 0.834 20 D CB 0.154 40.933 40.800 -0.034 0.000 0.955 20 D HN 0.301 nan 8.370 nan 0.000 0.465 21 E N -0.366 119.835 120.200 0.002 0.000 2.153 21 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 21 E C 1.376 178.036 176.600 0.100 0.000 0.988 21 E CA 0.967 57.393 56.400 0.043 0.000 0.811 21 E CB 0.065 29.791 29.700 0.043 0.000 0.746 21 E HN 0.340 nan 8.360 nan 0.000 0.466 22 D N 0.173 120.612 120.400 0.066 0.000 2.137 22 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 22 D C 1.677 178.034 176.300 0.096 0.000 0.970 22 D CA 0.774 54.823 54.000 0.082 0.000 0.837 22 D CB 0.194 41.017 40.800 0.040 0.000 0.981 22 D HN 0.122 nan 8.370 nan 0.000 0.475 23 L N 0.590 121.837 121.223 0.040 0.000 2.567 23 L HA 0.166 4.506 4.340 -0.000 0.000 0.225 23 L C 2.080 178.928 176.870 -0.037 0.000 1.119 23 L CA -0.008 54.842 54.840 0.017 0.000 0.871 23 L CB -0.055 42.002 42.059 -0.003 0.000 1.036 23 L HN -0.028 nan 8.230 nan 0.000 0.459 24 R N -0.602 119.821 120.500 -0.129 0.000 2.328 24 R HA -0.136 4.204 4.340 -0.000 0.000 0.207 24 R C 0.836 176.824 176.300 -0.521 0.000 1.056 24 R CA 1.230 57.127 56.100 -0.338 0.000 1.016 24 R CB -0.385 29.654 30.300 -0.436 0.000 0.872 24 R HN 0.310 nan 8.270 nan 0.000 0.471 25 Y N 0.351 120.648 120.300 -0.006 0.000 2.458 25 Y HA 0.419 4.969 4.550 -0.000 0.000 0.256 25 Y C 1.076 176.974 175.900 -0.004 0.000 1.159 25 Y CA 0.348 58.445 58.100 -0.005 0.000 1.261 25 Y CB 1.298 39.755 38.460 -0.005 0.000 1.119 25 Y HN 0.383 nan 8.280 nan 0.000 0.524 26 G N 0.171 109.014 108.800 0.071 0.000 2.361 26 G HA2 0.081 4.041 3.960 -0.000 0.000 0.331 26 G HA3 0.081 4.041 3.960 -0.000 0.000 0.331 26 G C -3.051 171.875 174.900 0.043 0.000 1.324 26 G CA -1.259 43.871 45.100 0.049 0.000 0.984 26 G HN -0.160 nan 8.290 nan 0.000 0.586 27 P HA 0.318 nan 4.420 nan 0.000 0.279 27 P C -0.732 176.585 177.300 0.028 0.000 1.282 27 P CA -0.253 62.861 63.100 0.023 0.000 0.788 27 P CB 0.803 32.511 31.700 0.014 0.000 1.139 28 D N 0.276 120.689 120.400 0.021 0.000 2.541 28 D HA -0.027 4.613 4.640 -0.000 0.000 0.231 28 D C 1.340 177.649 176.300 0.015 0.000 1.163 28 D CA -0.064 53.947 54.000 0.019 0.000 1.077 28 D CB -0.660 40.148 40.800 0.013 0.000 1.110 28 D HN -0.008 nan 8.370 nan 0.000 0.499 29 V N 3.510 123.435 119.914 0.017 0.000 2.380 29 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 29 V C 2.265 178.364 176.094 0.008 0.000 1.063 29 V CA 3.058 65.365 62.300 0.013 0.000 1.055 29 V CB -0.611 31.220 31.823 0.014 0.000 0.657 29 V HN 0.727 nan 8.190 nan 0.000 0.455 30 T N -3.130 111.428 114.554 0.007 0.000 2.904 30 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 30 T C 1.776 176.479 174.700 0.004 0.000 1.059 30 T CA 2.120 64.222 62.100 0.004 0.000 1.137 30 T CB -0.611 68.259 68.868 0.002 0.000 0.879 30 T HN 0.554 nan 8.240 nan 0.000 0.467 31 T N 2.023 116.580 114.554 0.005 0.000 2.809 31 T HA 0.150 4.500 4.350 -0.000 0.000 0.260 31 T C 1.772 176.475 174.700 0.005 0.000 1.039 31 T CA 0.800 62.903 62.100 0.004 0.000 1.141 31 T CB -0.373 68.497 68.868 0.004 0.000 0.869 31 T HN 0.146 nan 8.240 nan 0.000 0.437 32 L N 1.477 122.704 121.223 0.006 0.000 2.042 32 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 32 L C 2.728 179.601 176.870 0.005 0.000 1.076 32 L CA 1.601 56.445 54.840 0.006 0.000 0.749 32 L CB -1.251 40.813 42.059 0.007 0.000 0.893 32 L HN 0.257 nan 8.230 nan 0.000 0.432 33 A N -1.602 121.221 122.820 0.005 0.000 2.014 33 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 33 A C 2.279 179.865 177.584 0.004 0.000 1.163 33 A CA 1.844 53.883 52.037 0.004 0.000 0.652 33 A CB -0.675 18.327 19.000 0.004 0.000 0.808 33 A HN 0.517 nan 8.150 nan 0.000 0.449 34 T N -4.101 110.456 114.554 0.004 0.000 3.015 34 T HA 0.328 4.678 4.350 -0.000 0.000 0.250 34 T C 0.387 175.089 174.700 0.003 0.000 1.057 34 T CA 0.555 62.657 62.100 0.003 0.000 1.066 34 T CB -0.165 68.704 68.868 0.002 0.000 0.959 34 T HN 0.678 nan 8.240 nan 0.000 0.488 35 V N 3.448 123.364 119.914 0.004 0.000 2.540 35 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 35 V C -2.921 173.176 176.094 0.005 0.000 1.035 35 V CA -2.763 59.540 62.300 0.004 0.000 0.873 35 V CB 2.191 34.017 31.823 0.004 0.000 0.992 35 V HN 0.089 nan 8.190 nan 0.000 0.428 36 P HA 0.208 nan 4.420 nan 0.000 0.272 36 P C 0.623 177.927 177.300 0.007 0.000 1.223 36 P CA 0.191 63.294 63.100 0.006 0.000 0.784 36 P CB 1.629 33.333 31.700 0.005 0.000 0.923 37 A N 2.959 125.783 122.820 0.007 0.000 1.978 37 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 37 A C 2.020 179.609 177.584 0.009 0.000 1.170 37 A CA 2.199 54.241 52.037 0.008 0.000 0.636 37 A CB -1.518 17.486 19.000 0.007 0.000 0.810 37 A HN 0.661 nan 8.150 nan 0.000 0.448 38 S N -0.417 115.288 115.700 0.008 0.000 2.562 38 S HA 0.485 4.955 4.470 -0.000 0.000 0.221 38 S C 0.956 175.562 174.600 0.010 0.000 0.975 38 S CA 0.211 58.416 58.200 0.009 0.000 0.918 38 S CB -0.625 62.579 63.200 0.007 0.000 0.772 38 S HN 0.859 nan 8.310 nan 0.000 0.531 39 A N 1.418 124.244 122.820 0.010 0.000 2.498 39 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 39 A C 0.319 177.911 177.584 0.013 0.000 1.068 39 A CA 0.200 52.243 52.037 0.010 0.000 0.766 39 A CB 0.062 19.067 19.000 0.008 0.000 1.003 39 A HN 0.299 nan 8.150 nan 0.000 0.497 40 T N 1.137 115.699 114.554 0.014 0.000 2.933 40 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 40 T C -0.419 174.291 174.700 0.016 0.000 1.092 40 T CA -0.017 62.094 62.100 0.018 0.000 1.008 40 T CB 1.792 70.672 68.868 0.019 0.000 1.102 40 T HN 1.021 nan 8.240 nan 0.000 0.469 41 T N -0.234 114.332 114.554 0.019 0.000 2.812 41 T HA 0.687 5.037 4.350 -0.000 0.000 0.294 41 T C -0.898 173.814 174.700 0.021 0.000 1.159 41 T CA -0.882 61.228 62.100 0.017 0.000 1.008 41 T CB 1.711 70.587 68.868 0.012 0.000 1.289 41 T HN 0.407 nan 8.240 nan 0.000 0.514 42 T N 1.198 115.763 114.554 0.018 0.000 2.779 42 T HA 0.775 5.125 4.350 -0.000 0.000 0.280 42 T C -0.407 174.301 174.700 0.015 0.000 0.987 42 T CA -0.516 61.596 62.100 0.020 0.000 0.966 42 T CB 1.069 69.948 68.868 0.018 0.000 0.933 42 T HN 1.017 nan 8.240 nan 0.000 0.442 43 A N 2.526 125.355 122.820 0.014 0.000 2.469 43 A HA 0.913 5.233 4.320 -0.000 0.000 0.299 43 A C -0.508 177.080 177.584 0.007 0.000 1.098 43 A CA -0.766 51.275 52.037 0.007 0.000 0.737 43 A CB 1.711 20.711 19.000 0.001 0.000 1.312 43 A HN 0.666 nan 8.150 nan 0.000 0.414 44 S N -0.044 115.658 115.700 0.004 0.000 2.548 44 S HA 0.607 5.077 4.470 -0.000 0.000 0.286 44 S C -0.984 173.616 174.600 0.000 0.000 1.098 44 S CA -0.489 57.713 58.200 0.004 0.000 0.930 44 S CB 1.261 64.465 63.200 0.007 0.000 1.070 44 S HN 0.552 nan 8.310 nan 0.000 0.480 45 L N 3.052 124.275 121.223 -0.000 0.000 2.255 45 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 45 L C -0.271 176.600 176.870 0.003 0.000 1.046 45 L CA -0.669 54.170 54.840 -0.002 0.000 0.816 45 L CB 0.990 43.047 42.059 -0.003 0.000 1.197 45 L HN 0.463 nan 8.230 nan 0.000 0.427 46 V N 1.281 121.197 119.914 0.003 0.000 2.604 46 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 46 V C 0.231 176.328 176.094 0.004 0.000 1.043 46 V CA -0.398 61.905 62.300 0.004 0.000 0.888 46 V CB 2.054 33.879 31.823 0.004 0.000 0.995 46 V HN 0.768 nan 8.190 nan 0.000 0.429 47 T N 3.152 117.709 114.554 0.005 0.000 2.884 47 T HA 0.461 4.811 4.350 -0.000 0.000 0.298 47 T C 0.639 175.341 174.700 0.004 0.000 0.998 47 T CA -0.416 61.687 62.100 0.004 0.000 1.124 47 T CB 1.246 70.117 68.868 0.004 0.000 0.931 47 T HN 0.784 nan 8.240 nan 0.000 0.531 48 R N 0.608 121.110 120.500 0.004 0.000 2.280 48 R HA 0.189 4.529 4.340 -0.000 0.000 0.195 48 R C 0.845 177.147 176.300 0.003 0.000 0.935 48 R CA 0.334 56.436 56.100 0.003 0.000 1.033 48 R CB 0.174 30.476 30.300 0.004 0.000 0.964 48 R HN 0.915 nan 8.270 nan 0.000 0.489 49 E N -1.446 118.755 120.200 0.003 0.000 2.446 49 E HA 0.647 4.997 4.350 -0.000 0.000 0.276 49 E C -1.349 175.252 176.600 0.001 0.000 0.969 49 E CA -1.237 55.164 56.400 0.002 0.000 0.800 49 E CB 1.305 31.006 29.700 0.001 0.000 1.341 49 E HN -0.070 nan 8.360 nan 0.000 0.460 50 A N 0.281 123.101 122.820 -0.000 0.000 2.286 50 A HA 0.836 5.156 4.320 -0.000 0.000 0.286 50 A C 0.386 177.969 177.584 -0.001 0.000 1.097 50 A CA 0.459 52.496 52.037 -0.001 0.000 0.821 50 A CB 0.704 19.703 19.000 -0.002 0.000 1.076 50 A HN 0.972 nan 8.150 nan 0.000 0.490 51 G N -1.367 107.432 108.800 -0.001 0.000 2.333 51 G HA2 0.470 4.430 3.960 -0.000 0.000 0.288 51 G HA3 0.470 4.430 3.960 -0.000 0.000 0.288 51 G C -1.550 173.349 174.900 -0.003 0.000 1.286 51 G CA -0.074 45.024 45.100 -0.003 0.000 0.865 51 G HN 1.172 nan 8.290 nan 0.000 0.506 52 V N 0.101 120.011 119.914 -0.006 0.000 2.472 52 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 52 V C 0.400 176.490 176.094 -0.008 0.000 1.037 52 V CA -0.685 61.610 62.300 -0.008 0.000 0.908 52 V CB 1.384 33.199 31.823 -0.014 0.000 0.985 52 V HN 1.073 nan 8.190 nan 0.000 0.454 53 V N 4.585 124.498 119.914 -0.002 0.000 2.567 53 V HA 0.935 5.055 4.120 -0.000 0.000 0.289 53 V C 0.102 176.203 176.094 0.013 0.000 1.049 53 V CA 0.252 62.556 62.300 0.008 0.000 0.969 53 V CB 1.210 33.042 31.823 0.015 0.000 0.995 53 V HN 1.239 nan 8.190 nan 0.000 0.471 54 A N 4.096 126.935 122.820 0.032 0.000 2.574 54 A HA 0.761 5.081 4.320 -0.000 0.000 0.297 54 A C 0.464 178.121 177.584 0.122 0.000 1.062 54 A CA 0.019 52.101 52.037 0.074 0.000 0.686 54 A CB 1.375 20.384 19.000 0.016 0.000 1.285 54 A HN 2.403 nan 8.150 nan 0.000 0.403 55 G N -0.140 108.784 108.800 0.207 0.000 2.157 55 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.239 55 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.239 55 G C 0.668 175.599 174.900 0.052 0.000 0.982 55 G CA 0.460 45.635 45.100 0.124 0.000 0.650 55 G HN 1.139 nan 8.290 nan 0.000 0.527 56 L N 1.419 122.676 121.223 0.057 0.000 2.042 56 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 56 L C 2.420 179.295 176.870 0.007 0.000 1.076 56 L CA 2.570 57.427 54.840 0.028 0.000 0.749 56 L CB -0.633 41.448 42.059 0.036 0.000 0.893 56 L HN 0.354 nan 8.230 nan 0.000 0.432 57 D N -1.042 119.358 120.400 0.000 0.000 2.178 57 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 57 D C 2.305 178.581 176.300 -0.041 0.000 0.980 57 D CA 1.045 55.031 54.000 -0.022 0.000 0.842 57 D CB -0.046 40.723 40.800 -0.052 0.000 0.948 57 D HN 0.213 nan 8.370 nan 0.000 0.472 58 V N 1.409 121.292 119.914 -0.051 0.000 2.594 58 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 58 V C 2.510 178.574 176.094 -0.050 0.000 1.069 58 V CA 1.554 63.820 62.300 -0.057 0.000 1.082 58 V CB -0.623 31.170 31.823 -0.051 0.000 0.680 58 V HN 0.180 nan 8.190 nan 0.000 0.469 59 A N -0.375 122.419 122.820 -0.043 0.000 1.929 59 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 59 A C 2.067 179.590 177.584 -0.103 0.000 1.176 59 A CA 1.234 53.233 52.037 -0.064 0.000 0.628 59 A CB -0.391 18.579 19.000 -0.050 0.000 0.816 59 A HN 0.386 nan 8.150 nan 0.000 0.444 60 L N -0.132 121.048 121.223 -0.071 0.000 2.056 60 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 60 L C 2.412 179.251 176.870 -0.051 0.000 1.078 60 L CA 1.418 56.218 54.840 -0.066 0.000 0.749 60 L CB -1.180 40.904 42.059 0.042 0.000 0.901 60 L HN 0.371 nan 8.230 nan 0.000 0.433 61 L N -1.391 119.812 121.223 -0.033 0.000 2.191 61 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 61 L C 2.200 179.044 176.870 -0.043 0.000 1.103 61 L CA 1.071 55.896 54.840 -0.024 0.000 0.769 61 L CB -0.853 41.185 42.059 -0.036 0.000 0.908 61 L HN 0.265 nan 8.230 nan 0.000 0.438 62 T N -0.241 114.270 114.554 -0.072 0.000 2.904 62 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 62 T C 1.860 176.501 174.700 -0.098 0.000 1.059 62 T CA 0.679 62.734 62.100 -0.074 0.000 1.137 62 T CB 0.051 68.874 68.868 -0.074 0.000 0.879 62 T HN 0.020 nan 8.240 nan 0.000 0.467 63 L N 1.879 122.994 121.223 -0.181 0.000 2.044 63 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 63 L C 2.233 179.058 176.870 -0.074 0.000 1.075 63 L CA 1.345 56.029 54.840 -0.260 0.000 0.747 63 L CB -1.521 40.086 42.059 -0.754 0.000 0.903 63 L HN 0.164 nan 8.230 nan 0.000 0.435 64 N N 0.084 118.798 118.700 0.024 0.000 2.091 64 N HA -0.251 4.489 4.740 -0.000 0.000 0.193 64 N C 1.870 177.416 175.510 0.061 0.000 1.021 64 N CA 1.362 54.494 53.050 0.135 0.000 0.862 64 N CB -0.105 38.447 38.487 0.109 0.000 1.018 64 N HN 0.319 nan 8.380 nan 0.000 0.429 65 E N 0.220 120.430 120.200 0.017 0.000 2.072 65 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 65 E C 1.771 178.374 176.600 0.005 0.000 0.985 65 E CA 0.672 57.075 56.400 0.006 0.000 0.801 65 E CB 0.022 29.716 29.700 -0.011 0.000 0.750 65 E HN 0.123 nan 8.360 nan 0.000 0.452 66 V N -0.134 119.777 119.914 -0.004 0.000 2.599 66 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 66 V C 1.988 178.092 176.094 0.016 0.000 1.046 66 V CA 1.207 63.506 62.300 -0.003 0.000 1.065 66 V CB -0.152 31.658 31.823 -0.021 0.000 0.703 66 V HN 0.245 nan 8.190 nan 0.000 0.464 67 L N -0.462 120.784 121.223 0.038 0.000 2.638 67 L HA 0.569 4.909 4.340 -0.000 0.000 0.232 67 L C 1.037 177.971 176.870 0.106 0.000 1.099 67 L CA 0.579 55.466 54.840 0.078 0.000 0.883 67 L CB 0.085 42.217 42.059 0.123 0.000 1.136 67 L HN 0.481 nan 8.230 nan 0.000 0.492 68 G N 0.166 109.033 108.800 0.110 0.000 2.716 68 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 68 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 68 G C 0.452 175.434 174.900 0.137 0.000 1.337 68 G CA -0.213 44.944 45.100 0.095 0.000 0.829 68 G HN 0.025 nan 8.290 nan 0.000 0.599 69 T N 0.591 115.190 114.554 0.074 0.000 2.737 69 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 69 T C 1.693 176.300 174.700 -0.155 0.000 1.040 69 T CA 1.855 63.955 62.100 -0.000 0.000 1.142 69 T CB -0.179 68.676 68.868 -0.021 0.000 0.861 69 T HN 0.586 nan 8.240 nan 0.000 0.456 70 N N 0.837 119.486 118.700 -0.086 0.000 2.378 70 N HA 0.227 4.967 4.740 -0.000 0.000 0.243 70 N C 1.202 176.672 175.510 -0.068 0.000 1.137 70 N CA 0.035 53.017 53.050 -0.113 0.000 0.862 70 N CB 0.451 38.901 38.487 -0.062 0.000 1.116 70 N HN 0.497 nan 8.380 nan 0.000 0.499 71 G N -0.371 108.423 108.800 -0.011 0.000 3.159 71 G HA2 0.134 4.093 3.960 -0.000 0.000 0.232 71 G HA3 0.134 4.093 3.960 -0.000 0.000 0.232 71 G C -0.113 174.899 174.900 0.187 0.000 1.116 71 G CA 0.075 45.236 45.100 0.103 0.000 0.767 71 G HN 0.346 nan 8.290 nan 0.000 0.547 72 Y N -2.212 118.087 120.300 -0.002 0.000 2.689 72 Y HA 0.796 5.345 4.550 -0.000 0.000 0.333 72 Y C -1.052 174.847 175.900 -0.001 0.000 1.208 72 Y CA -2.313 55.786 58.100 -0.001 0.000 1.055 72 Y CB 1.084 39.543 38.460 -0.001 0.000 1.304 72 Y HN -0.066 nan 8.280 nan 0.000 0.455 73 R N 1.348 121.904 120.500 0.094 0.000 2.574 73 R HA 0.744 5.084 4.340 -0.000 0.000 0.288 73 R C -2.237 174.136 176.300 0.122 0.000 1.004 73 R CA -0.899 55.210 56.100 0.014 0.000 0.895 73 R CB 2.250 32.547 30.300 -0.005 0.000 1.191 73 R HN 0.733 nan 8.270 nan 0.000 0.444 74 V N 6.667 126.643 119.914 0.103 0.000 2.368 74 V HA 0.134 4.253 4.120 -0.000 0.000 0.266 74 V C 0.778 176.904 176.094 0.055 0.000 1.045 74 V CA -0.503 61.861 62.300 0.108 0.000 0.899 74 V CB 1.279 33.173 31.823 0.118 0.000 1.006 74 V HN 0.745 nan 8.190 nan 0.000 0.470 75 L N 2.509 123.760 121.223 0.047 0.000 2.209 75 L HA 0.316 4.656 4.340 -0.000 0.000 0.207 75 L C 0.662 177.547 176.870 0.026 0.000 1.094 75 L CA 1.211 56.069 54.840 0.030 0.000 0.790 75 L CB -0.885 41.190 42.059 0.026 0.000 0.932 75 L HN 0.735 nan 8.230 nan 0.000 0.447 76 D N -1.303 119.116 120.400 0.031 0.000 2.685 76 D HA 0.469 5.109 4.640 -0.000 0.000 0.236 76 D C -0.937 175.380 176.300 0.029 0.000 1.233 76 D CA -0.490 53.525 54.000 0.026 0.000 0.760 76 D CB 1.741 42.553 40.800 0.020 0.000 1.410 76 D HN 0.103 nan 8.370 nan 0.000 0.439 77 R N 0.259 120.775 120.500 0.026 0.000 2.692 77 R HA 0.754 5.094 4.340 -0.000 0.000 0.269 77 R C -1.813 174.501 176.300 0.024 0.000 1.030 77 R CA -0.915 55.201 56.100 0.027 0.000 0.882 77 R CB 0.806 31.126 30.300 0.033 0.000 1.250 77 R HN 0.142 nan 8.270 nan 0.000 0.465 78 V N 1.030 120.958 119.914 0.023 0.000 2.973 78 V HA 0.343 4.463 4.120 -0.000 0.000 0.314 78 V C -0.206 175.903 176.094 0.026 0.000 1.066 78 V CA -0.668 61.645 62.300 0.021 0.000 1.021 78 V CB 1.909 33.743 31.823 0.018 0.000 1.076 78 V HN 0.716 nan 8.190 nan 0.000 0.462 79 E N 1.371 121.586 120.200 0.025 0.000 2.277 79 E HA 0.279 4.629 4.350 -0.000 0.000 0.274 79 E C -0.947 175.673 176.600 0.034 0.000 1.022 79 E CA -0.564 55.854 56.400 0.031 0.000 0.853 79 E CB 0.962 30.678 29.700 0.027 0.000 1.086 79 E HN 0.551 nan 8.360 nan 0.000 0.397 80 D N -0.091 120.339 120.400 0.050 0.000 2.455 80 D HA 0.293 4.933 4.640 -0.000 0.000 0.241 80 D C 1.119 177.432 176.300 0.023 0.000 1.138 80 D CA 1.463 55.496 54.000 0.055 0.000 0.877 80 D CB 0.665 41.536 40.800 0.118 0.000 1.187 80 D HN 0.623 nan 8.370 nan 0.000 0.451 81 G N 1.260 110.060 108.800 -0.000 0.000 2.194 81 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.236 81 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.236 81 G C 0.450 175.346 174.900 -0.007 0.000 0.987 81 G CA 0.139 45.228 45.100 -0.018 0.000 0.635 81 G HN 0.830 nan 8.290 nan 0.000 0.520 82 A N 0.829 123.650 122.820 0.003 0.000 2.440 82 A HA 0.665 4.985 4.320 -0.000 0.000 0.251 82 A C 0.786 178.371 177.584 0.002 0.000 1.089 82 A CA -0.025 52.014 52.037 0.004 0.000 0.779 82 A CB 0.348 19.354 19.000 0.009 0.000 1.022 82 A HN 0.309 nan 8.150 nan 0.000 0.492 83 R N 1.280 121.781 120.500 0.001 0.000 2.340 83 R HA 0.476 4.815 4.340 -0.000 0.000 0.300 83 R C -0.966 175.335 176.300 0.002 0.000 1.069 83 R CA -0.139 55.961 56.100 0.000 0.000 0.984 83 R CB 1.040 31.340 30.300 -0.000 0.000 1.003 83 R HN 0.470 nan 8.270 nan 0.000 0.459 84 V N 6.144 126.059 119.914 0.001 0.000 2.841 84 V HA 0.469 4.589 4.120 -0.000 0.000 0.310 84 V C -2.145 173.950 176.094 0.002 0.000 1.090 84 V CA -1.862 60.439 62.300 0.003 0.000 0.930 84 V CB 2.926 34.752 31.823 0.004 0.000 1.014 84 V HN 0.701 nan 8.190 nan 0.000 0.425 85 P HA 0.463 nan 4.420 nan 0.000 0.283 85 P C -3.010 174.291 177.300 0.002 0.000 1.278 85 P CA -2.448 60.652 63.100 0.001 0.000 0.834 85 P CB 0.874 32.575 31.700 0.001 0.000 1.150 86 P HA 0.119 nan 4.420 nan 0.000 0.268 86 P C 0.913 178.214 177.300 0.002 0.000 1.204 86 P CA 1.288 64.389 63.100 0.002 0.000 0.768 86 P CB -0.218 31.483 31.700 0.001 0.000 0.842 87 G N 1.241 110.043 108.800 0.003 0.000 2.157 87 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 87 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 87 G C 0.165 175.068 174.900 0.004 0.000 0.979 87 G CA -0.160 44.942 45.100 0.003 0.000 0.650 87 G HN 0.588 nan 8.290 nan 0.000 0.529 88 E N 0.830 121.032 120.200 0.004 0.000 2.338 88 E HA 0.648 4.998 4.350 -0.000 0.000 0.272 88 E C 0.546 177.150 176.600 0.006 0.000 1.029 88 E CA 0.414 56.817 56.400 0.005 0.000 0.872 88 E CB 0.826 30.530 29.700 0.006 0.000 1.015 88 E HN 0.946 nan 8.360 nan 0.000 0.417 89 A N 5.853 128.678 122.820 0.007 0.000 2.343 89 A HA 0.249 4.569 4.320 -0.000 0.000 0.305 89 A C 0.787 178.377 177.584 0.010 0.000 1.308 89 A CA -0.351 51.691 52.037 0.008 0.000 0.949 89 A CB -0.110 18.895 19.000 0.009 0.000 1.148 89 A HN 0.852 nan 8.150 nan 0.000 0.545 90 L N 1.746 122.976 121.223 0.010 0.000 2.156 90 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 90 L C 1.003 177.882 176.870 0.015 0.000 1.095 90 L CA 0.892 55.740 54.840 0.013 0.000 0.770 90 L CB -0.220 41.846 42.059 0.012 0.000 0.914 90 L HN 0.778 nan 8.230 nan 0.000 0.439 91 M N -0.910 118.698 119.600 0.014 0.000 2.346 91 M HA 0.264 4.744 4.480 -0.000 0.000 0.287 91 M C -1.660 174.650 176.300 0.017 0.000 1.100 91 M CA -0.162 55.149 55.300 0.018 0.000 0.950 91 M CB 2.270 34.879 32.600 0.016 0.000 1.815 91 M HN -0.290 nan 8.290 nan 0.000 0.497 92 T N 5.561 120.130 114.554 0.025 0.000 2.770 92 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 92 T C -0.669 174.055 174.700 0.041 0.000 0.988 92 T CA -0.451 61.664 62.100 0.026 0.000 0.957 92 T CB 0.886 69.767 68.868 0.023 0.000 0.930 92 T HN 0.518 nan 8.240 nan 0.000 0.443 93 L N 1.958 123.206 121.223 0.042 0.000 2.256 93 L HA 0.727 5.067 4.340 -0.000 0.000 0.261 93 L C 0.040 176.947 176.870 0.063 0.000 1.022 93 L CA -1.065 53.818 54.840 0.072 0.000 0.828 93 L CB 1.724 43.821 42.059 0.062 0.000 1.374 93 L HN 0.495 nan 8.230 nan 0.000 0.436 94 E N 0.305 120.558 120.200 0.089 0.000 2.260 94 E HA 0.755 5.105 4.350 -0.000 0.000 0.266 94 E C -1.691 174.969 176.600 0.099 0.000 0.887 94 E CA -0.417 56.023 56.400 0.068 0.000 0.777 94 E CB 2.024 31.756 29.700 0.053 0.000 1.205 94 E HN 0.702 nan 8.360 nan 0.000 0.414 95 A N 3.606 126.472 122.820 0.075 0.000 2.599 95 A HA 0.315 4.635 4.320 -0.000 0.000 0.290 95 A C -1.278 176.337 177.584 0.053 0.000 1.101 95 A CA -0.770 51.322 52.037 0.091 0.000 0.674 95 A CB 1.565 20.625 19.000 0.100 0.000 1.277 95 A HN 0.587 nan 8.150 nan 0.000 0.419 96 Q N 0.379 120.211 119.800 0.052 0.000 2.274 96 Q HA 0.145 4.485 4.340 -0.000 0.000 0.280 96 Q C 0.465 176.478 176.000 0.021 0.000 1.047 96 Q CA 0.856 56.679 55.803 0.033 0.000 0.907 96 Q CB 0.522 29.279 28.738 0.032 0.000 1.171 96 Q HN 0.777 nan 8.270 nan 0.000 0.381 97 T N 4.560 119.123 114.554 0.016 0.000 2.684 97 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 97 T C 1.535 176.238 174.700 0.005 0.000 1.036 97 T CA 1.592 63.697 62.100 0.009 0.000 1.148 97 T CB -0.045 68.828 68.868 0.008 0.000 0.863 97 T HN 0.610 nan 8.240 nan 0.000 0.436 98 R N 0.439 120.943 120.500 0.007 0.000 2.091 98 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 98 R C 2.913 179.214 176.300 0.002 0.000 1.136 98 R CA 1.426 57.529 56.100 0.005 0.000 0.959 98 R CB -0.764 29.540 30.300 0.007 0.000 0.856 98 R HN 0.481 nan 8.270 nan 0.000 0.437 99 G N 0.805 109.607 108.800 0.003 0.000 2.422 99 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.218 99 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.218 99 G C 1.433 176.322 174.900 -0.018 0.000 1.146 99 G CA 0.362 45.460 45.100 -0.003 0.000 0.769 99 G HN 0.133 nan 8.290 nan 0.000 0.547 100 L N -0.369 120.843 121.223 -0.018 0.000 2.017 100 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 100 L C 2.710 179.566 176.870 -0.023 0.000 1.073 100 L CA 0.420 55.242 54.840 -0.030 0.000 0.745 100 L CB -0.338 41.709 42.059 -0.021 0.000 0.894 100 L HN 0.142 nan 8.230 nan 0.000 0.432 101 L N -0.786 120.429 121.223 -0.013 0.000 2.201 101 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 101 L C 2.463 179.327 176.870 -0.009 0.000 1.105 101 L CA 1.711 56.545 54.840 -0.009 0.000 0.775 101 L CB -1.216 40.841 42.059 -0.004 0.000 0.913 101 L HN 0.195 nan 8.230 nan 0.000 0.440 102 T N -1.063 113.486 114.554 -0.010 0.000 2.937 102 T HA 0.032 4.382 4.350 -0.000 0.000 0.260 102 T C 1.928 176.620 174.700 -0.014 0.000 1.051 102 T CA 0.963 63.059 62.100 -0.007 0.000 1.141 102 T CB 0.009 68.875 68.868 -0.004 0.000 0.879 102 T HN 0.348 nan 8.240 nan 0.000 0.459 103 A N 1.385 124.189 122.820 -0.026 0.000 1.929 103 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 103 A C 2.048 179.611 177.584 -0.035 0.000 1.176 103 A CA 1.704 53.718 52.037 -0.038 0.000 0.628 103 A CB -0.595 18.368 19.000 -0.062 0.000 0.816 103 A HN 0.595 nan 8.150 nan 0.000 0.444 104 E N -0.297 119.884 120.200 -0.030 0.000 2.164 104 E HA -0.391 3.959 4.350 -0.000 0.000 0.233 104 E C 2.217 178.806 176.600 -0.018 0.000 1.073 104 E CA 2.233 58.618 56.400 -0.025 0.000 0.941 104 E CB -0.172 29.518 29.700 -0.017 0.000 0.820 104 E HN 0.419 nan 8.360 nan 0.000 0.486 105 R N 0.018 120.511 120.500 -0.012 0.000 2.073 105 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 105 R C 2.377 178.671 176.300 -0.010 0.000 1.134 105 R CA 2.435 58.531 56.100 -0.008 0.000 0.952 105 R CB -1.106 29.192 30.300 -0.003 0.000 0.850 105 R HN 0.260 nan 8.270 nan 0.000 0.433 106 T N 1.581 116.127 114.554 -0.014 0.000 2.684 106 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 106 T C 1.702 176.389 174.700 -0.022 0.000 1.036 106 T CA 1.964 64.053 62.100 -0.018 0.000 1.148 106 T CB -0.290 68.565 68.868 -0.022 0.000 0.863 106 T HN 0.524 nan 8.240 nan 0.000 0.436 107 M N -0.031 119.553 119.600 -0.027 0.000 2.200 107 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 107 M C 1.857 178.148 176.300 -0.015 0.000 1.066 107 M CA 1.505 56.787 55.300 -0.030 0.000 1.127 107 M CB -0.359 32.212 32.600 -0.049 0.000 1.379 107 M HN 0.092 nan 8.290 nan 0.000 0.420 108 L N 1.889 123.106 121.223 -0.011 0.000 2.156 108 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 108 L C 2.072 178.950 176.870 0.013 0.000 1.095 108 L CA 1.527 56.367 54.840 0.000 0.000 0.770 108 L CB -1.356 40.702 42.059 -0.001 0.000 0.914 108 L HN 0.405 nan 8.230 nan 0.000 0.439 109 N N -0.950 117.756 118.700 0.010 0.000 2.188 109 N HA -0.123 4.616 4.740 -0.000 0.000 0.184 109 N C 1.738 177.272 175.510 0.040 0.000 1.018 109 N CA 0.763 53.825 53.050 0.021 0.000 0.858 109 N CB -0.142 38.347 38.487 0.003 0.000 0.989 109 N HN 0.137 nan 8.380 nan 0.000 0.426 110 L N 0.728 121.965 121.223 0.023 0.000 2.007 110 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 110 L C 2.227 179.140 176.870 0.072 0.000 1.073 110 L CA 0.978 55.839 54.840 0.036 0.000 0.744 110 L CB -1.168 40.891 42.059 0.001 0.000 0.898 110 L HN -0.073 nan 8.230 nan 0.000 0.435 111 V N 0.102 120.042 119.914 0.043 0.000 2.392 111 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 111 V C 2.597 178.721 176.094 0.050 0.000 1.059 111 V CA 1.758 64.085 62.300 0.044 0.000 1.051 111 V CB -1.360 30.477 31.823 0.023 0.000 0.658 111 V HN 0.583 nan 8.190 nan 0.000 0.455 112 G N -1.245 107.587 108.800 0.053 0.000 2.402 112 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 112 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 112 G C 1.415 176.348 174.900 0.055 0.000 1.162 112 G CA 1.089 46.216 45.100 0.046 0.000 0.777 112 G HN 0.640 nan 8.290 nan 0.000 0.539 113 H N 0.599 119.673 119.070 0.006 0.000 2.270 113 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 113 H C 2.548 177.881 175.328 0.009 0.000 1.077 113 H CA 1.524 57.576 56.048 0.006 0.000 1.294 113 H CB -0.292 29.472 29.762 0.003 0.000 1.371 113 H HN 0.221 nan 8.280 nan 0.000 0.491 114 L N -0.515 120.759 121.223 0.086 0.000 2.131 114 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 114 L C 2.532 179.389 176.870 -0.021 0.000 1.092 114 L CA 1.272 56.134 54.840 0.037 0.000 0.759 114 L CB -0.408 41.723 42.059 0.120 0.000 0.903 114 L HN 0.276 nan 8.230 nan 0.000 0.435 115 S N 0.036 115.730 115.700 -0.010 0.000 2.387 115 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 115 S C 2.093 176.665 174.600 -0.046 0.000 1.026 115 S CA 1.000 59.190 58.200 -0.018 0.000 0.972 115 S CB -0.370 62.831 63.200 0.001 0.000 0.814 115 S HN 0.586 nan 8.310 nan 0.000 0.477 116 G N 1.840 110.596 108.800 -0.072 0.000 2.440 116 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 116 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 116 G C 1.316 176.153 174.900 -0.105 0.000 1.154 116 G CA 0.745 45.792 45.100 -0.087 0.000 0.767 116 G HN 0.483 nan 8.290 nan 0.000 0.552 117 I N 1.131 121.604 120.570 -0.161 0.000 2.252 117 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 117 I C 3.262 179.327 176.117 -0.086 0.000 1.102 117 I CA 0.906 62.120 61.300 -0.144 0.000 1.385 117 I CB -0.192 37.704 38.000 -0.173 0.000 1.064 117 I HN 0.244 nan 8.210 nan 0.000 0.414 118 A N 0.233 123.007 122.820 -0.077 0.000 1.969 118 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 118 A C 2.355 179.922 177.584 -0.029 0.000 1.169 118 A CA 2.231 54.229 52.037 -0.064 0.000 0.635 118 A CB -0.936 18.021 19.000 -0.071 0.000 0.810 118 A HN 0.368 nan 8.150 nan 0.000 0.445 119 T N 0.160 114.701 114.554 -0.021 0.000 2.737 119 T HA 0.029 4.379 4.350 -0.000 0.000 0.265 119 T C 2.281 176.999 174.700 0.030 0.000 1.038 119 T CA 1.516 63.616 62.100 -0.000 0.000 1.144 119 T CB -0.427 68.437 68.868 -0.006 0.000 0.866 119 T HN 0.578 nan 8.240 nan 0.000 0.434 120 A N 1.458 124.304 122.820 0.043 0.000 1.858 120 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 120 A C 2.563 180.283 177.584 0.227 0.000 1.190 120 A CA 2.159 54.273 52.037 0.128 0.000 0.617 120 A CB -1.406 17.659 19.000 0.108 0.000 0.827 120 A HN 0.460 nan 8.150 nan 0.000 0.443 121 T N 0.575 115.194 114.554 0.109 0.000 2.699 121 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 121 T C 2.118 176.901 174.700 0.139 0.000 1.036 121 T CA 1.850 64.004 62.100 0.090 0.000 1.147 121 T CB -0.502 68.356 68.868 -0.017 0.000 0.862 121 T HN 0.628 nan 8.240 nan 0.000 0.446 122 A N 1.106 123.976 122.820 0.083 0.000 1.972 122 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 122 A C 2.608 180.238 177.584 0.077 0.000 1.169 122 A CA 1.698 53.772 52.037 0.062 0.000 0.635 122 A CB -0.916 18.099 19.000 0.026 0.000 0.810 122 A HN 0.523 nan 8.150 nan 0.000 0.446 123 A N -1.159 121.715 122.820 0.091 0.000 1.873 123 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 123 A C 1.941 179.527 177.584 0.004 0.000 1.186 123 A CA 1.336 53.381 52.037 0.013 0.000 0.616 123 A CB -0.870 18.109 19.000 -0.036 0.000 0.823 123 A HN 0.710 nan 8.150 nan 0.000 0.442 124 W N -0.251 121.039 121.300 -0.017 0.000 2.358 124 W HA -0.105 4.555 4.660 0.000 0.000 0.303 124 W C 2.309 178.826 176.519 -0.005 0.000 1.208 124 W CA 1.438 58.776 57.345 -0.011 0.000 1.274 124 W CB -0.602 28.846 29.460 -0.019 0.000 1.138 124 W HN 0.123 nan 8.180 nan 0.000 0.515 125 V N 0.376 120.428 119.914 0.230 0.000 2.407 125 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 125 V C 1.714 177.856 176.094 0.079 0.000 1.055 125 V CA 2.163 64.541 62.300 0.129 0.000 1.049 125 V CB -0.748 31.125 31.823 0.084 0.000 0.662 125 V HN 0.073 nan 8.190 nan 0.000 0.455 126 D N 0.251 120.683 120.400 0.053 0.000 2.183 126 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 126 D C 2.223 178.528 176.300 0.009 0.000 0.969 126 D CA 1.402 55.414 54.000 0.021 0.000 0.842 126 D CB -0.266 40.535 40.800 0.002 0.000 0.957 126 D HN 0.429 nan 8.370 nan 0.000 0.484 127 A N 0.691 123.511 122.820 -0.001 0.000 1.933 127 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 127 A C 2.052 179.647 177.584 0.019 0.000 1.175 127 A CA 1.656 53.677 52.037 -0.026 0.000 0.628 127 A CB -0.430 18.506 19.000 -0.105 0.000 0.814 127 A HN 0.244 nan 8.150 nan 0.000 0.444 128 V N -2.259 117.691 119.914 0.059 0.000 3.249 128 V HA 0.327 4.447 4.120 -0.000 0.000 0.338 128 V C 0.580 176.701 176.094 0.046 0.000 1.363 128 V CA -0.131 62.210 62.300 0.068 0.000 1.205 128 V CB -1.267 30.619 31.823 0.107 0.000 1.164 128 V HN 0.463 nan 8.190 nan 0.000 0.458 129 R N 0.978 121.498 120.500 0.032 0.000 2.679 129 R HA 0.454 4.794 4.340 -0.000 0.000 0.268 129 R C 1.419 177.728 176.300 0.016 0.000 1.044 129 R CA 1.253 57.367 56.100 0.022 0.000 1.105 129 R CB 0.276 30.585 30.300 0.016 0.000 0.989 129 R HN 0.884 nan 8.270 nan 0.000 0.447 130 G N 1.575 110.382 108.800 0.012 0.000 2.168 130 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 130 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 130 G C 0.150 175.055 174.900 0.008 0.000 0.977 130 G CA 0.652 45.757 45.100 0.008 0.000 0.659 130 G HN 0.687 nan 8.290 nan 0.000 0.533 131 T N -0.865 113.695 114.554 0.011 0.000 2.949 131 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 131 T C 1.469 176.169 174.700 -0.000 0.000 1.034 131 T CA 0.052 62.158 62.100 0.010 0.000 1.018 131 T CB 1.297 70.180 68.868 0.025 0.000 1.135 131 T HN 0.377 nan 8.240 nan 0.000 0.532 132 K N 0.421 120.811 120.400 -0.015 0.000 2.367 132 K HA 0.480 4.800 4.320 -0.000 0.000 0.194 132 K C 0.738 177.303 176.600 -0.060 0.000 1.027 132 K CA -0.219 56.045 56.287 -0.039 0.000 1.075 132 K CB 0.300 32.766 32.500 -0.057 0.000 0.845 132 K HN 0.429 nan 8.250 nan 0.000 0.529 133 A N 1.975 124.773 122.820 -0.036 0.000 2.498 133 A HA 0.210 4.530 4.320 -0.000 0.000 0.239 133 A C -0.731 176.861 177.584 0.014 0.000 1.068 133 A CA -0.056 51.959 52.037 -0.035 0.000 0.766 133 A CB 0.201 19.215 19.000 0.024 0.000 1.003 133 A HN 0.328 nan 8.150 nan 0.000 0.497 134 K N 1.194 121.625 120.400 0.053 0.000 2.203 134 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 134 K C -0.715 175.992 176.600 0.178 0.000 0.944 134 K CA -0.435 55.939 56.287 0.145 0.000 0.829 134 K CB 1.692 34.330 32.500 0.229 0.000 1.125 134 K HN 0.517 nan 8.250 nan 0.000 0.430 135 I N 3.155 123.785 120.570 0.100 0.000 2.331 135 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 135 I C 0.172 176.273 176.117 -0.027 0.000 0.998 135 I CA -0.383 60.935 61.300 0.030 0.000 1.267 135 I CB 0.899 38.914 38.000 0.025 0.000 1.386 135 I HN 0.486 nan 8.210 nan 0.000 0.476 136 R N 3.675 124.126 120.500 -0.081 0.000 2.892 136 R HA 0.471 4.811 4.340 -0.000 0.000 0.265 136 R C -0.830 175.396 176.300 -0.124 0.000 1.025 136 R CA -0.832 55.198 56.100 -0.118 0.000 0.982 136 R CB 2.051 32.226 30.300 -0.209 0.000 1.185 136 R HN 0.587 nan 8.270 nan 0.000 0.484 137 D N -0.563 119.791 120.400 -0.077 0.000 2.567 137 D HA 0.395 5.035 4.640 -0.000 0.000 0.275 137 D C 0.202 176.481 176.300 -0.034 0.000 1.195 137 D CA -0.368 53.582 54.000 -0.083 0.000 1.087 137 D CB 0.393 41.151 40.800 -0.071 0.000 1.165 137 D HN 0.554 nan 8.370 nan 0.000 0.609 138 T N -4.648 109.869 114.554 -0.063 0.000 2.626 138 T HA 0.488 4.838 4.350 -0.000 0.000 0.279 138 T C 0.283 174.945 174.700 -0.064 0.000 0.983 138 T CA -1.016 61.026 62.100 -0.096 0.000 1.059 138 T CB 1.141 69.958 68.868 -0.085 0.000 1.396 138 T HN 0.292 nan 8.240 nan 0.000 0.519 139 R N 0.197 120.654 120.500 -0.072 0.000 2.426 139 R HA 0.218 4.558 4.340 -0.000 0.000 0.263 139 R C 0.150 176.451 176.300 0.003 0.000 0.961 139 R CA -0.133 55.951 56.100 -0.027 0.000 1.086 139 R CB 0.079 30.356 30.300 -0.038 0.000 1.186 139 R HN 0.417 nan 8.270 nan 0.000 0.537 140 K N 1.923 122.334 120.400 0.018 0.000 2.502 140 K HA 0.048 4.368 4.320 -0.000 0.000 0.244 140 K C 0.037 176.686 176.600 0.082 0.000 1.249 140 K CA 0.082 56.410 56.287 0.068 0.000 1.193 140 K CB 0.344 32.941 32.500 0.162 0.000 1.674 140 K HN 0.097 nan 8.250 nan 0.000 0.302 141 T N -2.290 112.298 114.554 0.057 0.000 2.950 141 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 141 T C -0.020 174.713 174.700 0.055 0.000 1.035 141 T CA -1.129 61.007 62.100 0.061 0.000 1.028 141 T CB 1.305 70.204 68.868 0.052 0.000 1.109 141 T HN -0.062 nan 8.240 nan 0.000 0.514 142 L N 2.985 124.239 121.223 0.050 0.000 2.305 142 L HA 0.407 4.747 4.340 -0.000 0.000 0.281 142 L C -1.917 174.956 176.870 0.005 0.000 1.085 142 L CA -2.393 52.459 54.840 0.019 0.000 0.813 142 L CB 0.441 42.492 42.059 -0.013 0.000 1.157 142 L HN 0.607 nan 8.230 nan 0.000 0.436 143 P HA 0.081 nan 4.420 nan 0.000 0.260 143 P C 0.744 178.039 177.300 -0.008 0.000 1.185 143 P CA 0.688 63.792 63.100 0.005 0.000 0.763 143 P CB 0.702 32.404 31.700 0.004 0.000 0.776 144 G N 2.905 111.705 108.800 -0.000 0.000 2.194 144 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 144 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 144 G C 0.426 175.296 174.900 -0.051 0.000 0.987 144 G CA 0.099 45.187 45.100 -0.019 0.000 0.635 144 G HN 0.502 nan 8.290 nan 0.000 0.520 145 L N -0.036 121.160 121.223 -0.046 0.000 3.016 145 L HA 0.391 4.730 4.340 -0.000 0.000 0.267 145 L C 2.170 179.015 176.870 -0.041 0.000 1.182 145 L CA 0.254 55.056 54.840 -0.063 0.000 0.997 145 L CB 0.273 42.289 42.059 -0.072 0.000 1.354 145 L HN 0.222 nan 8.230 nan 0.000 0.569 146 R N 1.665 122.155 120.500 -0.016 0.000 2.096 146 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 146 R C 2.274 178.563 176.300 -0.019 0.000 1.139 146 R CA 1.981 58.098 56.100 0.029 0.000 0.952 146 R CB -0.125 30.243 30.300 0.114 0.000 0.854 146 R HN 0.343 nan 8.270 nan 0.000 0.436 147 A N 0.917 123.601 122.820 -0.227 0.000 1.902 147 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 147 A C 2.228 179.674 177.584 -0.230 0.000 1.181 147 A CA 1.375 53.131 52.037 -0.468 0.000 0.623 147 A CB -0.503 17.584 19.000 -1.521 0.000 0.818 147 A HN 0.375 nan 8.150 nan 0.000 0.443 148 L N -1.066 120.049 121.223 -0.179 0.000 2.044 148 L HA -0.217 4.123 4.340 -0.000 0.000 0.205 148 L C 2.929 179.857 176.870 0.097 0.000 1.075 148 L CA 1.497 56.317 54.840 -0.032 0.000 0.747 148 L CB -0.759 41.269 42.059 -0.053 0.000 0.903 148 L HN 0.483 nan 8.230 nan 0.000 0.435 149 Q N -0.003 119.839 119.800 0.069 0.000 2.096 149 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 149 Q C 2.192 178.219 176.000 0.045 0.000 0.982 149 Q CA 1.496 57.347 55.803 0.080 0.000 0.850 149 Q CB -0.096 28.696 28.738 0.090 0.000 0.901 149 Q HN 0.209 nan 8.270 nan 0.000 0.422 150 K N 0.272 120.705 120.400 0.055 0.000 2.097 150 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 150 K C 1.772 178.408 176.600 0.060 0.000 1.049 150 K CA 1.118 57.440 56.287 0.059 0.000 0.933 150 K CB -0.382 32.181 32.500 0.105 0.000 0.717 150 K HN 0.268 nan 8.250 nan 0.000 0.442 151 Y N 0.137 120.422 120.300 -0.025 0.000 2.200 151 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 151 Y C 1.829 177.717 175.900 -0.020 0.000 1.137 151 Y CA 1.561 59.646 58.100 -0.026 0.000 1.163 151 Y CB -0.560 37.864 38.460 -0.059 0.000 0.988 151 Y HN 0.050 nan 8.280 nan 0.000 0.518 152 A N 0.198 122.934 122.820 -0.139 0.000 1.933 152 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 152 A C 2.384 179.847 177.584 -0.201 0.000 1.175 152 A CA 2.111 54.021 52.037 -0.212 0.000 0.628 152 A CB -1.624 17.349 19.000 -0.045 0.000 0.814 152 A HN 0.664 nan 8.150 nan 0.000 0.444 153 V N -1.412 118.422 119.914 -0.134 0.000 2.515 153 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 153 V C 2.147 178.166 176.094 -0.124 0.000 1.058 153 V CA 2.198 64.429 62.300 -0.115 0.000 1.064 153 V CB -0.800 30.965 31.823 -0.095 0.000 0.675 153 V HN 0.530 nan 8.190 nan 0.000 0.461 154 R N -0.007 120.401 120.500 -0.153 0.000 2.092 154 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 154 R C 2.389 178.579 176.300 -0.183 0.000 1.119 154 R CA 1.920 57.936 56.100 -0.141 0.000 0.970 154 R CB -0.569 29.654 30.300 -0.128 0.000 0.864 154 R HN 0.640 nan 8.270 nan 0.000 0.440 155 T N -0.879 113.492 114.554 -0.305 0.000 2.867 155 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 155 T C 1.563 176.179 174.700 -0.141 0.000 1.057 155 T CA 1.327 63.264 62.100 -0.271 0.000 1.136 155 T CB -0.090 68.539 68.868 -0.399 0.000 0.874 155 T HN 0.452 nan 8.240 nan 0.000 0.466 156 G N -0.191 108.539 108.800 -0.118 0.000 2.920 156 G HA2 0.383 4.343 3.960 -0.000 0.000 0.208 156 G HA3 0.383 4.343 3.960 -0.000 0.000 0.208 156 G C 1.130 176.011 174.900 -0.033 0.000 1.159 156 G CA 0.408 45.473 45.100 -0.059 0.000 0.784 156 G HN 0.730 nan 8.290 nan 0.000 0.535 157 G N -1.506 107.268 108.800 -0.044 0.000 2.184 157 G HA2 0.004 3.964 3.960 -0.000 0.000 0.206 157 G HA3 0.004 3.964 3.960 -0.000 0.000 0.206 157 G C 0.747 175.642 174.900 -0.008 0.000 0.995 157 G CA 0.146 45.235 45.100 -0.018 0.000 0.651 157 G HN 0.959 nan 8.290 nan 0.000 0.511 158 G N -0.858 107.927 108.800 -0.025 0.000 2.616 158 G HA2 0.677 4.637 3.960 -0.000 0.000 0.268 158 G HA3 0.677 4.637 3.960 -0.000 0.000 0.268 158 G C 0.112 174.997 174.900 -0.026 0.000 1.213 158 G CA 0.299 45.385 45.100 -0.025 0.000 0.926 158 G HN 1.598 nan 8.290 nan 0.000 0.523 159 V N -0.530 119.369 119.914 -0.026 0.000 2.540 159 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 159 V C -0.623 175.432 176.094 -0.065 0.000 1.035 159 V CA -1.460 60.821 62.300 -0.031 0.000 0.873 159 V CB 1.601 33.423 31.823 -0.001 0.000 0.992 159 V HN 0.596 nan 8.190 nan 0.000 0.428 160 N N 3.525 122.201 118.700 -0.041 0.000 2.492 160 N HA 0.203 4.943 4.740 -0.000 0.000 0.262 160 N C -0.107 175.373 175.510 -0.051 0.000 1.202 160 N CA 0.346 53.384 53.050 -0.020 0.000 0.926 160 N CB 0.486 38.990 38.487 0.029 0.000 1.078 160 N HN 1.026 nan 8.380 nan 0.000 0.454 161 H N 0.730 119.738 119.070 -0.103 0.000 2.689 161 H HA 0.251 4.807 4.556 -0.000 0.000 0.240 161 H C 0.439 175.723 175.328 -0.074 0.000 1.561 161 H CA -0.728 55.242 56.048 -0.131 0.000 1.600 161 H CB 0.737 30.418 29.762 -0.135 0.000 1.620 161 H HN 0.516 nan 8.280 nan 0.000 0.865 162 R N 0.619 121.315 120.500 0.328 0.000 2.641 162 R HA 0.084 4.424 4.340 -0.000 0.000 0.269 162 R C 0.180 176.522 176.300 0.070 0.000 1.074 162 R CA -0.111 56.068 56.100 0.131 0.000 1.133 162 R CB 0.400 30.760 30.300 0.100 0.000 1.029 162 R HN 0.533 nan 8.270 nan 0.000 0.488 163 L N 0.655 121.911 121.223 0.055 0.000 2.446 163 L HA 0.275 4.615 4.340 -0.000 0.000 0.219 163 L C 1.095 177.994 176.870 0.048 0.000 1.116 163 L CA 0.643 55.530 54.840 0.078 0.000 0.844 163 L CB -0.031 42.079 42.059 0.085 0.000 0.970 163 L HN 0.990 nan 8.230 nan 0.000 0.457 164 G N -1.627 107.177 108.800 0.007 0.000 2.731 164 G HA2 0.361 4.321 3.960 -0.000 0.000 0.309 164 G HA3 0.361 4.321 3.960 -0.000 0.000 0.309 164 G C -0.493 174.398 174.900 -0.015 0.000 1.273 164 G CA -0.540 44.557 45.100 -0.005 0.000 0.798 164 G HN -0.285 nan 8.290 nan 0.000 0.509 165 L N 0.587 121.801 121.223 -0.016 0.000 2.307 165 L HA 0.286 4.626 4.340 -0.000 0.000 0.211 165 L C 2.567 179.424 176.870 -0.022 0.000 1.099 165 L CA 2.064 56.896 54.840 -0.014 0.000 0.816 165 L CB -0.394 41.662 42.059 -0.004 0.000 0.952 165 L HN 0.683 nan 8.230 nan 0.000 0.455 166 G N -2.172 106.610 108.800 -0.030 0.000 3.126 166 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.224 166 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.224 166 G C 1.098 175.975 174.900 -0.037 0.000 1.142 166 G CA 0.150 45.229 45.100 -0.035 0.000 0.759 166 G HN 0.245 nan 8.290 nan 0.000 0.550 167 D N 1.046 121.425 120.400 -0.035 0.000 2.097 167 D HA 0.215 4.855 4.640 -0.000 0.000 0.197 167 D C 1.197 177.486 176.300 -0.019 0.000 0.984 167 D CA 1.381 55.362 54.000 -0.032 0.000 0.826 167 D CB 0.190 40.975 40.800 -0.024 0.000 0.973 167 D HN 0.317 nan 8.370 nan 0.000 0.460 168 A N -1.260 121.555 122.820 -0.009 0.000 2.612 168 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 168 A C -1.244 176.334 177.584 -0.009 0.000 1.075 168 A CA -0.228 51.808 52.037 -0.002 0.000 0.680 168 A CB 1.233 20.248 19.000 0.025 0.000 1.279 168 A HN 0.176 nan 8.150 nan 0.000 0.411 169 A N 0.330 123.141 122.820 -0.015 0.000 2.304 169 A HA 0.755 5.075 4.320 -0.000 0.000 0.301 169 A C -0.658 176.914 177.584 -0.019 0.000 1.132 169 A CA -0.312 51.704 52.037 -0.034 0.000 0.819 169 A CB 0.528 19.499 19.000 -0.048 0.000 1.094 169 A HN 1.440 nan 8.150 nan 0.000 0.492 170 L N 3.333 124.537 121.223 -0.032 0.000 2.568 170 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 170 L C -1.323 175.554 176.870 0.012 0.000 0.980 170 L CA -0.402 54.436 54.840 -0.003 0.000 0.882 170 L CB 1.022 43.075 42.059 -0.010 0.000 1.198 170 L HN 0.708 nan 8.230 nan 0.000 0.425 171 I N 4.584 125.161 120.570 0.012 0.000 2.379 171 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 171 I C 0.238 176.453 176.117 0.163 0.000 1.063 171 I CA 0.114 61.451 61.300 0.062 0.000 1.351 171 I CB 0.556 38.561 38.000 0.009 0.000 1.410 171 I HN 0.506 nan 8.210 nan 0.000 0.505 172 K N 4.039 124.651 120.400 0.353 0.000 2.210 172 K HA 0.188 4.508 4.320 -0.000 0.000 0.236 172 K C 0.791 177.424 176.600 0.055 0.000 1.016 172 K CA -0.705 55.660 56.287 0.130 0.000 0.913 172 K CB 0.853 33.368 32.500 0.025 0.000 1.141 172 K HN 0.548 nan 8.250 nan 0.000 0.462 173 D N 0.286 120.685 120.400 -0.002 0.000 2.133 173 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 173 D C 0.856 177.135 176.300 -0.036 0.000 0.997 173 D CA 1.635 55.631 54.000 -0.008 0.000 0.840 173 D CB -0.322 40.472 40.800 -0.010 0.000 0.947 173 D HN 0.330 nan 8.370 nan 0.000 0.452 174 N N -0.117 118.512 118.700 -0.119 0.000 2.396 174 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 174 N C 1.611 177.040 175.510 -0.135 0.000 1.028 174 N CA 0.748 53.707 53.050 -0.153 0.000 0.893 174 N CB -0.240 38.112 38.487 -0.224 0.000 0.967 174 N HN 0.462 nan 8.380 nan 0.000 0.440 175 H N -0.097 118.970 119.070 -0.005 0.000 2.372 175 H HA 0.116 4.672 4.556 -0.000 0.000 0.301 175 H C 2.142 177.470 175.328 -0.001 0.000 1.065 175 H CA 0.550 56.596 56.048 -0.004 0.000 1.364 175 H CB -0.272 29.487 29.762 -0.006 0.000 1.406 175 H HN -0.052 nan 8.280 nan 0.000 0.521 176 V N 1.504 121.499 119.914 0.134 0.000 2.332 176 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 176 V C 2.813 178.936 176.094 0.048 0.000 1.055 176 V CA 1.575 63.920 62.300 0.075 0.000 1.038 176 V CB -1.017 30.841 31.823 0.057 0.000 0.651 176 V HN 0.450 nan 8.190 nan 0.000 0.450 177 A N 0.036 122.875 122.820 0.032 0.000 1.865 177 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 177 A C 2.437 180.035 177.584 0.022 0.000 1.191 177 A CA 2.364 54.411 52.037 0.017 0.000 0.623 177 A CB -0.911 18.089 19.000 -0.001 0.000 0.826 177 A HN 0.584 nan 8.150 nan 0.000 0.444 178 A N -0.480 122.358 122.820 0.031 0.000 1.898 178 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 178 A C 2.405 180.012 177.584 0.037 0.000 1.181 178 A CA 1.999 54.057 52.037 0.035 0.000 0.620 178 A CB -0.876 18.154 19.000 0.051 0.000 0.819 178 A HN 1.128 nan 8.150 nan 0.000 0.442 179 A N -2.163 120.685 122.820 0.048 0.000 2.167 179 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 179 A C 2.003 179.603 177.584 0.026 0.000 1.151 179 A CA 1.349 53.407 52.037 0.035 0.000 0.735 179 A CB -0.839 18.183 19.000 0.037 0.000 0.802 179 A HN 1.879 nan 8.150 nan 0.000 0.467 180 G N -1.735 107.081 108.800 0.027 0.000 2.205 180 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.261 180 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.261 180 G C 0.307 175.220 174.900 0.022 0.000 0.980 180 G CA 0.883 45.996 45.100 0.022 0.000 0.632 180 G HN 2.065 nan 8.290 nan 0.000 0.533 181 S N -2.243 113.473 115.700 0.026 0.000 2.608 181 S HA 0.465 4.935 4.470 -0.000 0.000 0.285 181 S C 1.217 175.834 174.600 0.029 0.000 1.108 181 S CA 0.300 58.515 58.200 0.026 0.000 0.858 181 S CB 0.914 64.127 63.200 0.021 0.000 1.077 181 S HN 1.670 nan 8.310 nan 0.000 0.450 182 V N 2.678 122.611 119.914 0.031 0.000 2.343 182 V HA -0.020 4.100 4.120 -0.000 0.000 0.247 182 V C 2.086 178.193 176.094 0.022 0.000 1.051 182 V CA 1.990 64.308 62.300 0.031 0.000 1.036 182 V CB -1.542 30.301 31.823 0.034 0.000 0.654 182 V HN 0.742 nan 8.190 nan 0.000 0.451 183 V N 0.906 120.832 119.914 0.021 0.000 2.427 183 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 183 V C 2.551 178.652 176.094 0.011 0.000 1.051 183 V CA 2.295 64.604 62.300 0.015 0.000 1.048 183 V CB -0.918 30.915 31.823 0.016 0.000 0.666 183 V HN 0.509 nan 8.190 nan 0.000 0.456 184 D N 0.723 121.131 120.400 0.013 0.000 2.097 184 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 184 D C 2.279 178.582 176.300 0.006 0.000 0.989 184 D CA 1.773 55.779 54.000 0.010 0.000 0.827 184 D CB -0.381 40.427 40.800 0.013 0.000 0.966 184 D HN 0.424 nan 8.370 nan 0.000 0.456 185 A N 1.033 123.859 122.820 0.010 0.000 1.902 185 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 185 A C 2.324 179.900 177.584 -0.015 0.000 1.181 185 A CA 0.914 52.951 52.037 0.000 0.000 0.623 185 A CB -0.864 18.146 19.000 0.018 0.000 0.818 185 A HN 0.259 nan 8.150 nan 0.000 0.443 186 L N -1.071 120.148 121.223 -0.006 0.000 2.017 186 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 186 L C 2.820 179.683 176.870 -0.011 0.000 1.073 186 L CA 1.348 56.182 54.840 -0.009 0.000 0.745 186 L CB -0.320 41.739 42.059 0.000 0.000 0.894 186 L HN 0.313 nan 8.230 nan 0.000 0.432 187 R N 0.021 120.517 120.500 -0.006 0.000 2.083 187 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 187 R C 2.192 178.485 176.300 -0.012 0.000 1.137 187 R CA 1.508 57.604 56.100 -0.006 0.000 0.951 187 R CB -1.216 29.083 30.300 -0.002 0.000 0.851 187 R HN 0.469 nan 8.270 nan 0.000 0.434 188 A N 0.640 123.452 122.820 -0.014 0.000 1.883 188 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 188 A C 2.544 180.110 177.584 -0.029 0.000 1.186 188 A CA 1.849 53.874 52.037 -0.019 0.000 0.624 188 A CB -0.706 18.282 19.000 -0.020 0.000 0.822 188 A HN 0.119 nan 8.150 nan 0.000 0.444 189 V N 0.126 120.016 119.914 -0.039 0.000 2.343 189 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 189 V C 2.720 178.794 176.094 -0.033 0.000 1.051 189 V CA 1.949 64.220 62.300 -0.048 0.000 1.036 189 V CB -0.790 30.995 31.823 -0.064 0.000 0.654 189 V HN 0.449 nan 8.190 nan 0.000 0.451 190 R N 0.630 121.116 120.500 -0.024 0.000 2.105 190 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 190 R C 2.037 178.327 176.300 -0.016 0.000 1.135 190 R CA 1.448 57.537 56.100 -0.017 0.000 0.967 190 R CB -0.993 29.300 30.300 -0.012 0.000 0.861 190 R HN 0.568 nan 8.270 nan 0.000 0.442 191 N N 0.573 119.263 118.700 -0.016 0.000 2.171 191 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 191 N C 1.651 177.151 175.510 -0.016 0.000 1.021 191 N CA 1.507 54.548 53.050 -0.014 0.000 0.854 191 N CB -0.349 38.130 38.487 -0.012 0.000 0.994 191 N HN 0.191 nan 8.380 nan 0.000 0.426 192 A N 0.075 122.882 122.820 -0.021 0.000 1.898 192 A HA 0.391 4.711 4.320 -0.000 0.000 0.214 192 A C 1.147 178.717 177.584 -0.023 0.000 1.183 192 A CA 1.317 53.340 52.037 -0.023 0.000 0.622 192 A CB -0.123 18.860 19.000 -0.028 0.000 0.824 192 A HN 0.263 nan 8.150 nan 0.000 0.444 193 A N -0.509 122.295 122.820 -0.025 0.000 3.258 193 A HA 0.560 4.880 4.320 -0.000 0.000 0.318 193 A C -1.557 176.015 177.584 -0.021 0.000 0.990 193 A CA -0.776 51.246 52.037 -0.024 0.000 0.885 193 A CB 0.393 19.376 19.000 -0.029 0.000 1.090 193 A HN 0.215 nan 8.150 nan 0.000 0.479 194 P HA -0.172 nan 4.420 nan 0.000 0.221 194 P C 0.238 177.531 177.300 -0.012 0.000 1.145 194 P CA 1.581 64.673 63.100 -0.013 0.000 0.795 194 P CB 0.155 31.848 31.700 -0.011 0.000 0.775 195 D N -1.651 118.741 120.400 -0.014 0.000 2.339 195 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 195 D C 0.580 176.872 176.300 -0.014 0.000 1.050 195 D CA -0.196 53.797 54.000 -0.013 0.000 0.856 195 D CB -0.640 40.152 40.800 -0.013 0.000 0.922 195 D HN 0.117 nan 8.370 nan 0.000 0.518 196 L N 1.138 122.351 121.223 -0.016 0.000 2.312 196 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 196 L C -2.392 174.470 176.870 -0.013 0.000 1.070 196 L CA -2.276 52.554 54.840 -0.017 0.000 0.805 196 L CB 1.100 43.145 42.059 -0.022 0.000 1.174 196 L HN -0.251 nan 8.230 nan 0.000 0.434 197 P HA 0.089 nan 4.420 nan 0.000 0.268 197 P C -1.221 176.076 177.300 -0.004 0.000 1.204 197 P CA -0.191 62.906 63.100 -0.005 0.000 0.768 197 P CB 0.507 32.205 31.700 -0.005 0.000 0.842 198 C N 3.747 123.047 119.300 -0.001 0.000 2.408 198 C HA 0.480 4.940 4.460 -0.000 0.000 0.321 198 C C -0.721 174.275 174.990 0.009 0.000 1.245 198 C CA -0.219 58.798 59.018 -0.002 0.000 1.523 198 C CB 0.072 27.806 27.740 -0.010 0.000 2.178 198 C HN 0.593 nan 8.230 nan 0.000 0.488 199 E N 2.827 123.036 120.200 0.016 0.000 2.222 199 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 199 E C -1.174 175.437 176.600 0.018 0.000 0.884 199 E CA -0.455 55.961 56.400 0.027 0.000 0.764 199 E CB 2.246 31.983 29.700 0.062 0.000 1.169 199 E HN 0.499 nan 8.360 nan 0.000 0.413 200 V N 1.996 121.920 119.914 0.016 0.000 2.680 200 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 200 V C -1.037 175.064 176.094 0.011 0.000 1.052 200 V CA -0.577 61.733 62.300 0.016 0.000 0.908 200 V CB 1.803 33.635 31.823 0.015 0.000 1.001 200 V HN 0.785 nan 8.190 nan 0.000 0.431 201 E N 4.739 124.949 120.200 0.018 0.000 2.174 201 E HA 0.583 4.933 4.350 -0.000 0.000 0.282 201 E C -0.961 175.649 176.600 0.016 0.000 0.992 201 E CA -0.602 55.801 56.400 0.005 0.000 0.803 201 E CB 1.734 31.442 29.700 0.013 0.000 1.090 201 E HN 0.752 nan 8.360 nan 0.000 0.396 202 V N 1.765 121.681 119.914 0.003 0.000 2.628 202 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 202 V C -0.167 176.012 176.094 0.141 0.000 1.045 202 V CA -0.680 61.658 62.300 0.063 0.000 0.905 202 V CB 1.863 33.733 31.823 0.078 0.000 0.997 202 V HN 0.659 nan 8.190 nan 0.000 0.436 203 D N 2.076 122.585 120.400 0.182 0.000 2.369 203 D HA 0.213 4.853 4.640 -0.000 0.000 0.211 203 D C 0.747 177.201 176.300 0.257 0.000 1.077 203 D CA 1.068 55.209 54.000 0.235 0.000 0.842 203 D CB 0.824 41.692 40.800 0.114 0.000 0.947 203 D HN 0.906 nan 8.370 nan 0.000 0.509 204 S N -1.498 114.354 115.700 0.253 0.000 2.588 204 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 204 S C 0.517 175.186 174.600 0.115 0.000 1.157 204 S CA -0.738 57.475 58.200 0.022 0.000 0.824 204 S CB 0.891 64.084 63.200 -0.012 0.000 1.126 204 S HN -0.079 nan 8.310 nan 0.000 0.464 205 L N 0.715 121.897 121.223 -0.069 0.000 2.275 205 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 205 L C 2.257 179.163 176.870 0.060 0.000 1.119 205 L CA 1.260 56.118 54.840 0.031 0.000 0.790 205 L CB -0.501 41.528 42.059 -0.050 0.000 0.919 205 L HN 0.720 nan 8.230 nan 0.000 0.443 206 E N -0.081 120.142 120.200 0.038 0.000 2.028 206 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 206 E C 2.213 178.845 176.600 0.055 0.000 0.988 206 E CA 1.092 57.517 56.400 0.041 0.000 0.799 206 E CB -0.165 29.553 29.700 0.029 0.000 0.755 206 E HN 0.420 nan 8.360 nan 0.000 0.447 207 Q N -0.037 119.804 119.800 0.067 0.000 2.124 207 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 207 Q C 2.262 178.307 176.000 0.075 0.000 0.977 207 Q CA 1.054 56.898 55.803 0.069 0.000 0.850 207 Q CB -0.234 28.552 28.738 0.080 0.000 0.901 207 Q HN 0.191 nan 8.270 nan 0.000 0.429 208 L N 1.403 122.691 121.223 0.108 0.000 2.013 208 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 208 L C 1.534 178.444 176.870 0.067 0.000 1.073 208 L CA 1.991 56.890 54.840 0.098 0.000 0.753 208 L CB -0.437 41.712 42.059 0.150 0.000 0.890 208 L HN 0.117 nan 8.230 nan 0.000 0.432 209 D N -0.037 120.401 120.400 0.064 0.000 2.117 209 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 209 D C 2.191 178.514 176.300 0.039 0.000 0.987 209 D CA 1.584 55.613 54.000 0.049 0.000 0.829 209 D CB -0.248 40.579 40.800 0.045 0.000 0.961 209 D HN 0.549 nan 8.370 nan 0.000 0.460 210 A N 0.708 123.551 122.820 0.039 0.000 1.972 210 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 210 A C 2.404 180.005 177.584 0.028 0.000 1.169 210 A CA 1.907 53.963 52.037 0.032 0.000 0.635 210 A CB -0.456 18.563 19.000 0.032 0.000 0.810 210 A HN 0.262 nan 8.150 nan 0.000 0.446 211 V N -3.314 116.618 119.914 0.031 0.000 2.992 211 V HA 0.094 4.214 4.120 -0.000 0.000 0.250 211 V C 2.108 178.215 176.094 0.022 0.000 1.090 211 V CA 0.802 63.116 62.300 0.024 0.000 1.101 211 V CB -0.766 31.072 31.823 0.024 0.000 0.743 211 V HN 0.376 nan 8.190 nan 0.000 0.468 212 L N 0.978 122.216 121.223 0.025 0.000 2.021 212 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 212 L C 0.479 177.360 176.870 0.018 0.000 1.074 212 L CA 2.628 57.482 54.840 0.022 0.000 0.760 212 L CB -1.734 40.341 42.059 0.027 0.000 0.889 212 L HN 0.377 nan 8.230 nan 0.000 0.433 213 P HA -0.157 nan 4.420 nan 0.000 0.222 213 P C 0.959 178.266 177.300 0.012 0.000 1.147 213 P CA 1.170 64.279 63.100 0.015 0.000 0.790 213 P CB -0.037 31.672 31.700 0.015 0.000 0.780 214 E N 0.589 120.796 120.200 0.012 0.000 2.347 214 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 214 E C 0.481 177.086 176.600 0.008 0.000 1.008 214 E CA 0.300 56.706 56.400 0.009 0.000 0.852 214 E CB -0.495 29.210 29.700 0.009 0.000 0.783 214 E HN 0.342 nan 8.360 nan 0.000 0.505 215 K N 0.860 121.266 120.400 0.009 0.000 3.393 215 K HA -0.133 4.187 4.320 -0.000 0.000 0.272 215 K C -2.307 174.298 176.600 0.007 0.000 1.004 215 K CA 0.300 56.592 56.287 0.008 0.000 0.764 215 K CB -1.338 31.167 32.500 0.007 0.000 1.373 215 K HN 0.253 nan 8.250 nan 0.000 0.458 216 P HA 0.045 nan 4.420 nan 0.000 0.274 216 P C 0.490 177.796 177.300 0.010 0.000 1.256 216 P CA 0.011 63.115 63.100 0.007 0.000 0.795 216 P CB 0.698 32.403 31.700 0.008 0.000 1.038 217 E N -0.628 119.578 120.200 0.011 0.000 2.072 217 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 217 E C 0.304 176.919 176.600 0.026 0.000 0.985 217 E CA 1.305 57.715 56.400 0.016 0.000 0.801 217 E CB -0.229 29.479 29.700 0.014 0.000 0.750 217 E HN 0.231 nan 8.360 nan 0.000 0.452 218 L N -0.588 120.651 121.223 0.027 0.000 2.424 218 L HA 0.465 4.805 4.340 -0.000 0.000 0.258 218 L C -1.460 175.424 176.870 0.023 0.000 0.995 218 L CA -0.397 54.465 54.840 0.038 0.000 0.821 218 L CB 1.994 44.081 42.059 0.045 0.000 1.383 218 L HN -0.110 nan 8.230 nan 0.000 0.410 219 I N 3.516 124.094 120.570 0.014 0.000 2.498 219 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 219 I C -1.023 175.072 176.117 -0.036 0.000 1.032 219 I CA -0.664 60.628 61.300 -0.013 0.000 1.073 219 I CB 2.073 40.058 38.000 -0.025 0.000 1.251 219 I HN 0.387 nan 8.210 nan 0.000 0.426 220 L N 7.355 128.549 121.223 -0.048 0.000 2.262 220 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 220 L C -0.783 175.978 176.870 -0.182 0.000 1.035 220 L CA -0.524 54.271 54.840 -0.075 0.000 0.820 220 L CB 0.649 42.692 42.059 -0.027 0.000 1.204 220 L HN 0.526 nan 8.230 nan 0.000 0.424 221 L N 4.873 125.902 121.223 -0.323 0.000 2.385 221 L HA 0.212 4.552 4.340 -0.000 0.000 0.285 221 L C -0.224 176.370 176.870 -0.461 0.000 1.125 221 L CA -0.280 54.117 54.840 -0.738 0.000 0.890 221 L CB 0.147 41.611 42.059 -0.991 0.000 1.251 221 L HN 0.588 nan 8.230 nan 0.000 0.445 222 D N 4.737 124.999 120.400 -0.230 0.000 2.336 222 D HA 0.041 4.681 4.640 -0.000 0.000 0.249 222 D C 0.406 176.814 176.300 0.179 0.000 1.213 222 D CA 0.154 54.152 54.000 -0.003 0.000 0.870 222 D CB 0.286 41.105 40.800 0.032 0.000 1.076 222 D HN 0.404 nan 8.370 nan 0.000 0.483 223 N N 3.125 121.903 118.700 0.131 0.000 2.738 223 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 223 N C -0.958 174.743 175.510 0.319 0.000 1.047 223 N CA 0.496 53.651 53.050 0.175 0.000 0.707 223 N CB -1.130 37.427 38.487 0.117 0.000 0.937 223 N HN 0.291 nan 8.380 nan 0.000 0.545 224 F N 0.944 120.902 119.950 0.014 0.000 2.385 224 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 224 F C 1.315 177.151 175.800 0.060 0.000 1.100 224 F CA -1.009 56.978 58.000 -0.022 0.000 1.116 224 F CB 0.832 39.812 39.000 -0.033 0.000 1.166 224 F HN 0.148 nan 8.300 nan 0.000 0.511 225 A N 2.592 125.412 122.820 0.001 0.000 2.327 225 A HA 0.385 4.705 4.320 -0.000 0.000 0.255 225 A C 1.109 178.634 177.584 -0.098 0.000 1.099 225 A CA -0.411 51.609 52.037 -0.028 0.000 0.801 225 A CB 0.133 19.022 19.000 -0.185 0.000 1.062 225 A HN 0.662 nan 8.150 nan 0.000 0.496 226 V N 0.784 120.577 119.914 -0.201 0.000 2.407 226 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 226 V C 2.241 178.281 176.094 -0.091 0.000 1.055 226 V CA 2.215 64.308 62.300 -0.346 0.000 1.049 226 V CB -1.240 30.348 31.823 -0.390 0.000 0.662 226 V HN 1.052 nan 8.190 nan 0.000 0.455 227 W N 0.748 122.018 121.300 -0.050 0.000 2.388 227 W HA -0.155 4.505 4.660 -0.000 0.000 0.294 227 W C 1.820 178.350 176.519 0.018 0.000 1.212 227 W CA 1.076 58.408 57.345 -0.021 0.000 1.271 227 W CB -0.911 28.533 29.460 -0.027 0.000 1.126 227 W HN 0.275 nan 8.180 nan 0.000 0.535 228 Q N 0.742 120.038 119.800 -0.840 0.000 2.172 228 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 228 Q C 2.316 178.298 176.000 -0.029 0.000 0.964 228 Q CA 2.392 57.748 55.803 -0.744 0.000 0.855 228 Q CB -0.286 27.801 28.738 -1.084 0.000 0.918 228 Q HN 0.199 nan 8.270 nan 0.000 0.444 229 T N 0.599 115.204 114.554 0.085 0.000 2.777 229 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 229 T C 1.719 176.481 174.700 0.102 0.000 1.040 229 T CA 1.359 63.564 62.100 0.174 0.000 1.141 229 T CB -0.140 68.838 68.868 0.182 0.000 0.868 229 T HN 0.164 nan 8.240 nan 0.000 0.444 230 Q N 1.144 120.988 119.800 0.074 0.000 2.084 230 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 230 Q C 2.262 178.318 176.000 0.093 0.000 0.978 230 Q CA 1.924 57.774 55.803 0.079 0.000 0.844 230 Q CB -0.886 27.907 28.738 0.092 0.000 0.898 230 Q HN 0.467 nan 8.270 nan 0.000 0.426 231 T N 0.364 114.987 114.554 0.114 0.000 2.674 231 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 231 T C 1.763 176.522 174.700 0.099 0.000 1.039 231 T CA 1.508 63.679 62.100 0.118 0.000 1.150 231 T CB -0.779 68.169 68.868 0.132 0.000 0.864 231 T HN 0.471 nan 8.240 nan 0.000 0.427 232 A N 1.198 124.089 122.820 0.119 0.000 1.892 232 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 232 A C 2.599 180.223 177.584 0.067 0.000 1.188 232 A CA 1.848 53.954 52.037 0.116 0.000 0.631 232 A CB -1.225 17.862 19.000 0.145 0.000 0.822 232 A HN 0.362 nan 8.150 nan 0.000 0.447 233 V N -0.369 119.580 119.914 0.058 0.000 2.490 233 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 233 V C 2.603 178.719 176.094 0.037 0.000 1.061 233 V CA 2.267 64.590 62.300 0.037 0.000 1.064 233 V CB -0.899 30.945 31.823 0.034 0.000 0.670 233 V HN 0.644 nan 8.190 nan 0.000 0.461 234 Q N -0.527 119.303 119.800 0.049 0.000 2.079 234 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 234 Q C 2.548 178.573 176.000 0.041 0.000 0.974 234 Q CA 1.372 57.201 55.803 0.044 0.000 0.840 234 Q CB -0.117 28.653 28.738 0.054 0.000 0.898 234 Q HN 0.586 nan 8.270 nan 0.000 0.430 235 R N 0.128 120.657 120.500 0.049 0.000 2.066 235 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 235 R C 2.395 178.715 176.300 0.034 0.000 1.131 235 R CA 0.810 56.936 56.100 0.045 0.000 0.955 235 R CB -0.274 30.059 30.300 0.055 0.000 0.851 235 R HN 0.099 nan 8.270 nan 0.000 0.432 236 R N 1.615 122.134 120.500 0.031 0.000 2.080 236 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 236 R C 1.242 177.551 176.300 0.016 0.000 1.137 236 R CA 2.037 58.149 56.100 0.021 0.000 0.943 236 R CB -0.620 29.689 30.300 0.014 0.000 0.846 236 R HN 0.140 nan 8.270 nan 0.000 0.431 237 D N 0.007 120.416 120.400 0.016 0.000 2.158 237 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 237 D C 1.866 178.173 176.300 0.013 0.000 0.995 237 D CA 2.004 56.010 54.000 0.011 0.000 0.846 237 D CB -0.051 40.756 40.800 0.012 0.000 0.941 237 D HN 0.460 nan 8.370 nan 0.000 0.456 238 S N -0.694 115.016 115.700 0.017 0.000 2.456 238 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 238 S C 1.794 176.404 174.600 0.016 0.000 1.035 238 S CA -0.014 58.196 58.200 0.017 0.000 0.940 238 S CB 0.272 63.484 63.200 0.020 0.000 0.799 238 S HN 0.151 nan 8.310 nan 0.000 0.508 239 R N 1.006 121.517 120.500 0.018 0.000 2.195 239 R HA 0.488 4.828 4.340 -0.000 0.000 0.197 239 R C 0.330 176.638 176.300 0.014 0.000 0.990 239 R CA 0.734 56.844 56.100 0.017 0.000 1.048 239 R CB 0.344 30.657 30.300 0.021 0.000 0.997 239 R HN 0.385 nan 8.270 nan 0.000 0.502 240 A N 1.216 124.044 122.820 0.013 0.000 3.300 240 A HA 0.355 4.675 4.320 -0.000 0.000 0.300 240 A C -2.345 175.244 177.584 0.007 0.000 1.099 240 A CA -1.076 50.967 52.037 0.010 0.000 0.846 240 A CB 0.764 19.771 19.000 0.011 0.000 1.255 240 A HN -0.092 nan 8.150 nan 0.000 0.519 241 P HA -0.194 nan 4.420 nan 0.000 0.220 241 P C 1.616 178.915 177.300 -0.003 0.000 1.144 241 P CA 2.323 65.423 63.100 0.001 0.000 0.800 241 P CB 0.109 31.810 31.700 0.001 0.000 0.772 242 T N -5.084 109.470 114.554 -0.000 0.000 3.067 242 T HA 0.086 4.436 4.350 -0.000 0.000 0.257 242 T C 0.733 175.434 174.700 0.002 0.000 1.105 242 T CA -0.020 62.080 62.100 -0.001 0.000 1.104 242 T CB -0.750 68.119 68.868 0.002 0.000 0.925 242 T HN -0.187 nan 8.240 nan 0.000 0.498 243 V N 3.069 122.985 119.914 0.003 0.000 2.508 243 V HA 0.313 4.433 4.120 -0.000 0.000 0.281 243 V C 0.395 176.491 176.094 0.004 0.000 1.041 243 V CA -0.278 62.026 62.300 0.007 0.000 1.016 243 V CB 0.510 32.338 31.823 0.008 0.000 0.984 243 V HN 0.498 nan 8.190 nan 0.000 0.478 244 M N 5.291 124.901 119.600 0.016 0.000 2.274 244 M HA 0.447 4.927 4.480 -0.000 0.000 0.344 244 M C -0.955 175.363 176.300 0.030 0.000 1.161 244 M CA -0.568 54.742 55.300 0.016 0.000 1.126 244 M CB 1.288 33.917 32.600 0.049 0.000 1.522 244 M HN 0.322 nan 8.290 nan 0.000 0.461 245 L N 2.050 123.280 121.223 0.011 0.000 2.329 245 L HA 0.477 4.817 4.340 -0.000 0.000 0.279 245 L C -0.512 176.390 176.870 0.053 0.000 1.014 245 L CA -0.164 54.681 54.840 0.008 0.000 0.814 245 L CB 1.741 43.788 42.059 -0.021 0.000 1.257 245 L HN 0.649 nan 8.230 nan 0.000 0.424 246 E N 1.248 121.473 120.200 0.042 0.000 2.260 246 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 246 E C -1.357 175.231 176.600 -0.020 0.000 0.887 246 E CA -0.390 56.057 56.400 0.079 0.000 0.777 246 E CB 1.366 31.134 29.700 0.114 0.000 1.205 246 E HN 0.588 nan 8.360 nan 0.000 0.414 247 S N 2.257 117.945 115.700 -0.021 0.000 2.537 247 S HA 0.502 4.971 4.470 -0.000 0.000 0.275 247 S C -0.679 173.858 174.600 -0.105 0.000 1.272 247 S CA -0.511 57.636 58.200 -0.088 0.000 1.050 247 S CB 1.468 64.621 63.200 -0.078 0.000 0.961 247 S HN 0.423 nan 8.310 nan 0.000 0.496 248 S N 1.036 116.664 115.700 -0.121 0.000 2.533 248 S HA 0.745 5.215 4.470 -0.000 0.000 0.271 248 S C 0.235 174.788 174.600 -0.078 0.000 1.143 248 S CA 0.305 58.445 58.200 -0.100 0.000 0.891 248 S CB 1.049 64.207 63.200 -0.070 0.000 1.105 248 S HN 1.207 nan 8.310 nan 0.000 0.468 249 G N 2.994 111.757 108.800 -0.063 0.000 1.674 249 G HA2 0.017 3.977 3.960 -0.000 0.000 0.192 249 G HA3 0.017 3.977 3.960 -0.000 0.000 0.192 249 G C 0.583 175.478 174.900 -0.009 0.000 1.551 249 G CA 0.120 45.209 45.100 -0.020 0.000 1.320 249 G HN 1.582 nan 8.290 nan 0.000 0.432 250 G N 0.867 109.664 108.800 -0.006 0.000 3.581 250 G HA2 0.525 4.485 3.960 -0.000 0.000 0.255 250 G HA3 0.525 4.485 3.960 -0.000 0.000 0.255 250 G C -0.392 174.505 174.900 -0.005 0.000 1.121 250 G CA 0.023 45.140 45.100 0.029 0.000 1.739 250 G HN 0.425 nan 8.290 nan 0.000 0.646 251 L N 1.826 123.037 121.223 -0.021 0.000 2.295 251 L HA 0.589 4.929 4.340 -0.000 0.000 0.285 251 L C 0.546 177.562 176.870 0.243 0.000 1.035 251 L CA -0.574 54.287 54.840 0.036 0.000 0.806 251 L CB 1.706 43.771 42.059 0.010 0.000 1.214 251 L HN 0.261 nan 8.230 nan 0.000 0.426 252 S N 2.236 118.078 115.700 0.237 0.000 2.599 252 S HA 0.451 4.921 4.470 -0.000 0.000 0.294 252 S C 0.483 175.016 174.600 -0.111 0.000 1.094 252 S CA -0.734 57.565 58.200 0.163 0.000 0.931 252 S CB 1.301 64.551 63.200 0.083 0.000 1.093 252 S HN 0.448 nan 8.310 nan 0.000 0.488 253 L N 1.314 122.281 121.223 -0.426 0.000 2.275 253 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 253 L C 2.368 178.984 176.870 -0.422 0.000 1.119 253 L CA 1.720 56.025 54.840 -0.892 0.000 0.790 253 L CB -0.934 40.627 42.059 -0.830 0.000 0.919 253 L HN 0.777 nan 8.230 nan 0.000 0.443 254 Q N -1.084 118.596 119.800 -0.199 0.000 2.172 254 Q HA -0.065 4.274 4.340 -0.000 0.000 0.200 254 Q C 1.928 177.908 176.000 -0.034 0.000 0.964 254 Q CA 1.747 57.492 55.803 -0.096 0.000 0.855 254 Q CB -1.143 27.571 28.738 -0.040 0.000 0.918 254 Q HN 0.677 nan 8.270 nan 0.000 0.444 255 T N -2.591 111.979 114.554 0.027 0.000 3.060 255 T HA 0.450 4.800 4.350 -0.000 0.000 0.249 255 T C 1.892 176.735 174.700 0.239 0.000 1.079 255 T CA 0.438 62.634 62.100 0.160 0.000 1.013 255 T CB 0.099 69.155 68.868 0.313 0.000 0.975 255 T HN 0.210 nan 8.240 nan 0.000 0.518 256 A N 2.366 125.244 122.820 0.097 0.000 1.896 256 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 256 A C 2.789 180.482 177.584 0.181 0.000 1.206 256 A CA 2.349 54.481 52.037 0.159 0.000 0.647 256 A CB -1.549 17.432 19.000 -0.031 0.000 0.828 256 A HN 0.800 nan 8.150 nan 0.000 0.455 257 A N -1.553 121.320 122.820 0.088 0.000 1.933 257 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 257 A C 2.273 179.910 177.584 0.088 0.000 1.175 257 A CA 2.267 54.350 52.037 0.077 0.000 0.628 257 A CB -1.261 17.756 19.000 0.028 0.000 0.814 257 A HN 0.491 nan 8.150 nan 0.000 0.444 258 T N -1.233 113.373 114.554 0.086 0.000 2.720 258 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 258 T C 1.692 176.391 174.700 -0.002 0.000 1.037 258 T CA 1.852 63.963 62.100 0.019 0.000 1.144 258 T CB -0.434 68.418 68.868 -0.028 0.000 0.864 258 T HN 0.585 nan 8.240 nan 0.000 0.444 259 Y N 1.152 121.488 120.300 0.059 0.000 2.220 259 Y HA 0.134 4.684 4.550 -0.000 0.000 0.291 259 Y C 2.715 178.647 175.900 0.053 0.000 1.129 259 Y CA 0.650 58.789 58.100 0.064 0.000 1.161 259 Y CB -0.546 37.964 38.460 0.084 0.000 0.997 259 Y HN 0.184 nan 8.280 nan 0.000 0.522 260 A N 0.144 123.093 122.820 0.214 0.000 1.930 260 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 260 A C 1.963 179.593 177.584 0.077 0.000 1.175 260 A CA 1.710 53.824 52.037 0.129 0.000 0.627 260 A CB -0.576 18.491 19.000 0.112 0.000 0.815 260 A HN 0.502 nan 8.150 nan 0.000 0.443 261 E N -0.451 119.787 120.200 0.064 0.000 2.265 261 E HA -0.147 4.202 4.350 -0.000 0.000 0.196 261 E C 2.005 178.622 176.600 0.029 0.000 0.996 261 E CA 1.405 57.826 56.400 0.035 0.000 0.832 261 E CB -0.305 29.408 29.700 0.022 0.000 0.756 261 E HN 0.863 nan 8.360 nan 0.000 0.491 262 T N -2.905 111.671 114.554 0.037 0.000 3.051 262 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 262 T C 1.531 176.251 174.700 0.032 0.000 1.127 262 T CA 0.785 62.905 62.100 0.033 0.000 1.107 262 T CB 0.155 69.048 68.868 0.040 0.000 0.898 262 T HN 0.283 nan 8.240 nan 0.000 0.517 263 G N 0.678 109.494 108.800 0.028 0.000 2.144 263 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.218 263 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.218 263 G C 0.116 175.013 174.900 -0.005 0.000 0.988 263 G CA -0.067 45.038 45.100 0.008 0.000 0.659 263 G HN 1.404 nan 8.290 nan 0.000 0.522 264 V N -1.843 118.079 119.914 0.013 0.000 2.963 264 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 264 V C 1.209 177.262 176.094 -0.068 0.000 1.077 264 V CA 0.604 62.900 62.300 -0.007 0.000 1.124 264 V CB 1.027 32.873 31.823 0.038 0.000 0.987 264 V HN 0.142 nan 8.190 nan 0.000 0.487 265 D N 0.642 120.953 120.400 -0.148 0.000 2.249 265 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 265 D C -0.320 175.654 176.300 -0.543 0.000 0.962 265 D CA 1.662 55.424 54.000 -0.397 0.000 0.860 265 D CB 0.237 40.713 40.800 -0.540 0.000 0.955 265 D HN 0.690 nan 8.370 nan 0.000 0.505 266 Y N -0.845 119.441 120.300 -0.023 0.000 2.609 266 Y HA 0.416 4.966 4.550 -0.000 0.000 0.336 266 Y C -0.911 174.971 175.900 -0.031 0.000 1.129 266 Y CA -1.021 57.058 58.100 -0.035 0.000 1.040 266 Y CB 1.374 39.793 38.460 -0.069 0.000 1.310 266 Y HN -0.327 nan 8.280 nan 0.000 0.460 267 L N 1.987 123.299 121.223 0.148 0.000 2.376 267 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 267 L C -0.492 176.352 176.870 -0.043 0.000 0.987 267 L CA -0.780 54.079 54.840 0.031 0.000 0.828 267 L CB 1.821 43.909 42.059 0.049 0.000 1.249 267 L HN 0.758 nan 8.230 nan 0.000 0.409 268 A N 4.061 126.833 122.820 -0.079 0.000 2.249 268 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 268 A C -0.761 176.702 177.584 -0.202 0.000 1.290 268 A CA -0.473 51.502 52.037 -0.103 0.000 0.893 268 A CB 0.560 19.548 19.000 -0.019 0.000 1.165 268 A HN 0.396 nan 8.150 nan 0.000 0.530 269 V N 3.426 123.149 119.914 -0.318 0.000 2.334 269 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 269 V C 1.367 177.249 176.094 -0.353 0.000 1.016 269 V CA 0.259 62.283 62.300 -0.459 0.000 0.832 269 V CB 1.015 32.261 31.823 -0.962 0.000 0.999 269 V HN 1.029 nan 8.190 nan 0.000 0.439 270 G N 3.264 111.922 108.800 -0.237 0.000 2.448 270 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 270 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 270 G C 1.537 176.016 174.900 -0.702 0.000 1.135 270 G CA 1.010 45.985 45.100 -0.207 0.000 0.784 270 G HN 0.838 nan 8.290 nan 0.000 0.543 271 A N 0.704 123.126 122.820 -0.664 0.000 1.978 271 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 271 A C 2.265 179.571 177.584 -0.464 0.000 1.170 271 A CA 1.225 52.844 52.037 -0.696 0.000 0.636 271 A CB -0.362 18.511 19.000 -0.212 0.000 0.810 271 A HN 0.290 nan 8.150 nan 0.000 0.448 272 L N 0.114 121.095 121.223 -0.403 0.000 2.137 272 L HA -0.175 4.164 4.340 -0.000 0.000 0.213 272 L C 2.637 179.376 176.870 -0.218 0.000 1.085 272 L CA 2.568 57.236 54.840 -0.286 0.000 0.760 272 L CB -0.899 40.969 42.059 -0.319 0.000 0.893 272 L HN 0.715 nan 8.230 nan 0.000 0.434 273 T N -6.157 108.257 114.554 -0.233 0.000 2.955 273 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 273 T C 1.449 176.137 174.700 -0.020 0.000 1.002 273 T CA 0.422 62.461 62.100 -0.102 0.000 0.970 273 T CB -0.254 68.587 68.868 -0.045 0.000 1.091 273 T HN 0.475 nan 8.240 nan 0.000 0.495 274 H N 0.605 119.674 119.070 -0.001 0.000 2.575 274 H HA 0.550 5.105 4.556 -0.000 0.000 0.267 274 H C 0.276 175.620 175.328 0.027 0.000 0.966 274 H CA -0.413 55.646 56.048 0.018 0.000 1.165 274 H CB 0.129 29.892 29.762 0.002 0.000 1.433 274 H HN 0.216 nan 8.280 nan 0.000 0.544 275 S N 1.270 117.011 115.700 0.069 0.000 2.300 275 S HA 0.267 4.737 4.470 -0.000 0.000 0.172 275 S C -0.661 173.956 174.600 0.028 0.000 1.484 275 S CA -0.391 57.885 58.200 0.126 0.000 1.265 275 S CB 0.640 63.946 63.200 0.176 0.000 1.313 275 S HN 0.432 nan 8.310 nan 0.000 0.387 276 V N 1.437 121.359 119.914 0.015 0.000 2.509 276 V HA 0.605 4.725 4.120 -0.000 0.000 0.284 276 V C 0.019 176.106 176.094 -0.010 0.000 1.047 276 V CA -0.653 61.618 62.300 -0.048 0.000 0.952 276 V CB 1.321 33.018 31.823 -0.211 0.000 0.988 276 V HN 0.598 nan 8.190 nan 0.000 0.469 277 R N 4.442 124.932 120.500 -0.017 0.000 2.265 277 R HA 0.565 4.905 4.340 -0.000 0.000 0.319 277 R C -0.689 175.603 176.300 -0.013 0.000 1.006 277 R CA -0.543 55.559 56.100 0.003 0.000 0.880 277 R CB 1.749 32.055 30.300 0.009 0.000 1.077 277 R HN 0.823 nan 8.270 nan 0.000 0.454 278 V N 5.477 125.396 119.914 0.009 0.000 2.843 278 V HA 0.050 4.170 4.120 -0.000 0.000 0.305 278 V C -0.214 175.882 176.094 0.003 0.000 1.065 278 V CA -0.214 62.093 62.300 0.011 0.000 1.116 278 V CB 1.048 32.894 31.823 0.039 0.000 0.968 278 V HN 0.620 nan 8.190 nan 0.000 0.487 279 L N 5.598 126.821 121.223 -0.000 0.000 2.278 279 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 279 L C -0.029 176.847 176.870 0.009 0.000 1.072 279 L CA 0.042 54.883 54.840 0.001 0.000 0.819 279 L CB 0.907 42.965 42.059 -0.002 0.000 1.176 279 L HN 0.740 nan 8.230 nan 0.000 0.435 280 D N 5.665 126.070 120.400 0.008 0.000 2.342 280 D HA 0.233 4.873 4.640 -0.000 0.000 0.260 280 D C -0.561 175.744 176.300 0.008 0.000 1.278 280 D CA 0.476 54.482 54.000 0.009 0.000 0.910 280 D CB 0.063 40.867 40.800 0.008 0.000 1.079 280 D HN 0.424 nan 8.370 nan 0.000 0.496 281 I N 2.291 122.866 120.570 0.009 0.000 2.689 281 I HA 0.622 4.792 4.170 -0.000 0.000 0.299 281 I C 0.750 176.870 176.117 0.005 0.000 1.059 281 I CA -0.934 60.370 61.300 0.007 0.000 1.055 281 I CB 2.469 40.474 38.000 0.008 0.000 1.243 281 I HN 0.357 nan 8.210 nan 0.000 0.425 282 G N 4.000 112.801 108.800 0.003 0.000 2.574 282 G HA2 0.646 4.606 3.960 -0.000 0.000 0.299 282 G HA3 0.646 4.606 3.960 -0.000 0.000 0.299 282 G C -2.007 172.892 174.900 -0.001 0.000 1.298 282 G CA -0.598 44.502 45.100 0.001 0.000 0.952 282 G HN 0.366 nan 8.290 nan 0.000 0.477 283 L N 1.280 122.500 121.223 -0.004 0.000 2.262 283 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 283 L C -1.101 175.767 176.870 -0.003 0.000 1.035 283 L CA -0.815 54.021 54.840 -0.006 0.000 0.820 283 L CB 1.087 43.139 42.059 -0.011 0.000 1.204 283 L HN 0.271 nan 8.230 nan 0.000 0.424 284 D N 6.378 126.777 120.400 -0.001 0.000 2.303 284 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 284 D C -0.122 176.179 176.300 0.001 0.000 1.068 284 D CA 0.018 54.018 54.000 0.000 0.000 0.830 284 D CB 1.699 42.500 40.800 0.002 0.000 1.109 284 D HN 0.511 nan 8.370 nan 0.000 0.496 285 M N 0.000 119.601 119.600 0.002 0.000 2.572 285 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 285 M CA 0.000 55.302 55.300 0.003 0.000 0.988 285 M CB 0.000 32.601 32.600 0.002 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411