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 1dlt_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.110 176.094 0.026 0.000 1.182 3 V CA 0.000 62.310 62.300 0.017 0.000 1.235 3 V CB 0.000 31.829 31.823 0.011 0.000 1.184 4 K N 5.278 125.700 120.400 0.036 0.000 2.507 4 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 4 K C 0.199 176.841 176.600 0.070 0.000 0.943 4 K CA -0.362 55.962 56.287 0.061 0.000 0.808 4 K CB 2.679 35.217 32.500 0.064 0.000 1.142 4 K HN 0.784 nan 8.250 nan 0.000 0.426 5 I N -1.893 118.735 120.570 0.097 0.000 4.439 5 I HA 0.195 4.365 4.170 -0.000 0.000 0.331 5 I C 1.435 177.621 176.117 0.115 0.000 1.345 5 I CA -0.320 61.029 61.300 0.081 0.000 1.193 5 I CB 0.054 38.084 38.000 0.050 0.000 1.221 5 I HN 0.286 nan 8.210 nan 0.000 0.429 6 F N 3.528 123.508 119.950 0.049 0.000 2.091 6 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 6 F C 1.506 177.346 175.800 0.067 0.000 1.103 6 F CA 2.083 60.131 58.000 0.079 0.000 1.228 6 F CB -0.531 38.513 39.000 0.073 0.000 0.984 6 F HN 0.101 nan 8.300 nan 0.000 0.477 7 N N -0.293 118.387 118.700 -0.033 0.000 2.413 7 N HA 0.021 4.761 4.740 -0.000 0.000 0.207 7 N C -0.303 175.147 175.510 -0.101 0.000 1.206 7 N CA 0.340 53.310 53.050 -0.133 0.000 0.832 7 N CB -0.067 38.459 38.487 0.065 0.000 1.037 7 N HN 0.316 nan 8.380 nan 0.000 0.467 8 T N -3.025 111.473 114.554 -0.094 0.000 2.918 8 T HA 0.143 4.493 4.350 -0.000 0.000 0.283 8 T C 1.196 175.853 174.700 -0.071 0.000 1.001 8 T CA -0.719 61.349 62.100 -0.054 0.000 1.041 8 T CB 1.916 70.770 68.868 -0.023 0.000 1.028 8 T HN -0.138 nan 8.240 nan 0.000 0.511 9 Q N 0.642 120.417 119.800 -0.041 0.000 2.096 9 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 9 Q C 1.779 177.770 176.000 -0.015 0.000 0.982 9 Q CA 1.929 57.713 55.803 -0.031 0.000 0.850 9 Q CB -0.461 28.267 28.738 -0.017 0.000 0.901 9 Q HN 0.750 nan 8.270 nan 0.000 0.422 10 D N -0.480 119.914 120.400 -0.009 0.000 2.123 10 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 10 D C 2.021 178.351 176.300 0.049 0.000 0.992 10 D CA 1.108 55.114 54.000 0.009 0.000 0.833 10 D CB -0.028 40.763 40.800 -0.016 0.000 0.954 10 D HN 0.100 nan 8.370 nan 0.000 0.455 11 V N 1.454 121.386 119.914 0.030 0.000 2.379 11 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 11 V C 2.543 178.671 176.094 0.056 0.000 1.044 11 V CA 1.278 63.638 62.300 0.100 0.000 1.036 11 V CB -0.379 31.469 31.823 0.043 0.000 0.664 11 V HN 0.105 nan 8.190 nan 0.000 0.453 12 Q N -0.103 119.647 119.800 -0.083 0.000 2.084 12 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 12 Q C 2.032 178.037 176.000 0.008 0.000 0.978 12 Q CA 1.672 57.416 55.803 -0.099 0.000 0.844 12 Q CB -0.588 28.071 28.738 -0.132 0.000 0.898 12 Q HN 0.618 nan 8.270 nan 0.000 0.426 13 D N -0.074 120.350 120.400 0.041 0.000 2.144 13 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 13 D C 1.631 178.005 176.300 0.123 0.000 0.978 13 D CA 0.530 54.567 54.000 0.062 0.000 0.833 13 D CB -0.370 40.467 40.800 0.062 0.000 0.961 13 D HN 0.142 nan 8.370 nan 0.000 0.470 14 F N 1.198 121.151 119.950 0.005 0.000 2.134 14 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 14 F C 1.947 177.764 175.800 0.028 0.000 1.097 14 F CA 0.693 58.713 58.000 0.034 0.000 1.264 14 F CB -0.260 38.784 39.000 0.074 0.000 1.001 14 F HN -0.121 nan 8.300 nan 0.000 0.479 15 L N 0.706 121.892 121.223 -0.063 0.000 2.083 15 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 15 L C 2.478 179.315 176.870 -0.055 0.000 1.083 15 L CA 1.635 56.355 54.840 -0.201 0.000 0.752 15 L CB -1.145 40.816 42.059 -0.163 0.000 0.899 15 L HN 0.158 nan 8.230 nan 0.000 0.433 16 R N -1.731 118.760 120.500 -0.015 0.000 2.090 16 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 16 R C 2.135 178.375 176.300 -0.100 0.000 1.110 16 R CA 1.030 57.075 56.100 -0.091 0.000 0.973 16 R CB -0.347 29.887 30.300 -0.110 0.000 0.869 16 R HN 0.209 nan 8.270 nan 0.000 0.440 17 V N 1.143 121.000 119.914 -0.095 0.000 2.307 17 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 17 V C 2.468 178.476 176.094 -0.144 0.000 1.045 17 V CA 2.005 64.254 62.300 -0.084 0.000 1.024 17 V CB -0.731 31.085 31.823 -0.011 0.000 0.651 17 V HN 0.376 nan 8.190 nan 0.000 0.449 18 A N -0.378 122.260 122.820 -0.304 0.000 1.972 18 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 18 A C 2.344 179.840 177.584 -0.146 0.000 1.169 18 A CA 2.109 53.970 52.037 -0.293 0.000 0.635 18 A CB -0.563 18.125 19.000 -0.521 0.000 0.810 18 A HN 0.511 nan 8.150 nan 0.000 0.446 19 S N -1.500 114.132 115.700 -0.113 0.000 2.561 19 S HA 0.309 4.779 4.470 -0.000 0.000 0.225 19 S C 1.482 176.053 174.600 -0.048 0.000 0.977 19 S CA 0.814 58.988 58.200 -0.044 0.000 0.926 19 S CB -0.153 63.072 63.200 0.041 0.000 0.769 19 S HN 1.591 nan 8.310 nan 0.000 0.533 20 G N 1.165 109.929 108.800 -0.060 0.000 2.155 20 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 20 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 20 G C 0.660 175.526 174.900 -0.057 0.000 0.983 20 G CA 0.430 45.502 45.100 -0.047 0.000 0.676 20 G HN 0.410 nan 8.290 nan 0.000 0.528 21 L N 0.082 121.252 121.223 -0.087 0.000 2.013 21 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 21 L C 2.346 179.169 176.870 -0.079 0.000 1.073 21 L CA 2.552 57.326 54.840 -0.110 0.000 0.753 21 L CB -0.471 41.472 42.059 -0.195 0.000 0.890 21 L HN 0.306 nan 8.230 nan 0.000 0.432 22 E N -1.190 118.970 120.200 -0.065 0.000 2.403 22 E HA 0.046 4.396 4.350 -0.000 0.000 0.188 22 E C 0.272 176.853 176.600 -0.031 0.000 1.056 22 E CA -0.038 56.335 56.400 -0.045 0.000 0.892 22 E CB -0.120 29.558 29.700 -0.037 0.000 1.049 22 E HN 0.254 nan 8.360 nan 0.000 0.465 23 Q N 0.168 119.949 119.800 -0.032 0.000 2.261 23 Q HA 0.125 4.465 4.340 -0.000 0.000 0.252 23 Q C 0.785 176.774 176.000 -0.019 0.000 0.915 23 Q CA 0.095 55.885 55.803 -0.021 0.000 0.915 23 Q CB 1.202 29.928 28.738 -0.020 0.000 1.204 23 Q HN 0.116 nan 8.270 nan 0.000 0.421 24 E N 1.775 121.967 120.200 -0.014 0.000 2.046 24 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 24 E C 0.349 176.942 176.600 -0.011 0.000 0.982 24 E CA 0.793 57.186 56.400 -0.012 0.000 0.800 24 E CB -0.008 29.687 29.700 -0.009 0.000 0.756 24 E HN 0.809 nan 8.360 nan 0.000 0.449 25 G N -0.738 108.057 108.800 -0.009 0.000 2.563 25 G HA2 0.463 4.423 3.960 -0.000 0.000 0.283 25 G HA3 0.463 4.423 3.960 -0.000 0.000 0.283 25 G C 0.161 175.056 174.900 -0.009 0.000 1.309 25 G CA -0.040 45.056 45.100 -0.007 0.000 1.022 25 G HN 0.564 nan 8.290 nan 0.000 0.501 26 G N -1.155 107.641 108.800 -0.006 0.000 2.566 26 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.599 26 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.599 26 G C -0.435 174.461 174.900 -0.007 0.000 1.292 26 G CA -0.020 45.076 45.100 -0.006 0.000 0.922 26 G HN 1.056 nan 8.290 nan 0.000 0.514 27 N N 1.314 120.011 118.700 -0.006 0.000 2.501 27 N HA 0.533 5.273 4.740 -0.000 0.000 0.245 27 N C -0.496 175.010 175.510 -0.007 0.000 0.974 27 N CA -1.849 51.197 53.050 -0.005 0.000 0.941 27 N CB 1.865 40.350 38.487 -0.003 0.000 1.122 27 N HN 0.284 nan 8.380 nan 0.000 0.507 28 P HA -0.215 nan 4.420 nan 0.000 0.217 28 P C 1.148 178.444 177.300 -0.006 0.000 1.148 28 P CA 1.043 64.136 63.100 -0.012 0.000 0.828 28 P CB 0.335 32.026 31.700 -0.014 0.000 0.783 29 R N 0.748 121.246 120.500 -0.002 0.000 2.081 29 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 29 R C 2.186 178.490 176.300 0.007 0.000 1.131 29 R CA 1.487 57.589 56.100 0.003 0.000 0.960 29 R CB -1.655 28.646 30.300 0.002 0.000 0.856 29 R HN 0.007 nan 8.270 nan 0.000 0.436 30 V N 1.287 121.204 119.914 0.004 0.000 2.295 30 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 30 V C 2.186 178.286 176.094 0.010 0.000 1.049 30 V CA 2.193 64.497 62.300 0.006 0.000 1.024 30 V CB -0.454 31.371 31.823 0.003 0.000 0.648 30 V HN 0.359 nan 8.190 nan 0.000 0.447 31 K N -0.097 120.306 120.400 0.004 0.000 2.032 31 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 31 K C 2.303 178.921 176.600 0.030 0.000 1.048 31 K CA 2.065 58.355 56.287 0.005 0.000 0.927 31 K CB -0.317 32.172 32.500 -0.018 0.000 0.712 31 K HN 0.537 nan 8.250 nan 0.000 0.441 32 Q N 1.139 120.953 119.800 0.023 0.000 2.061 32 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 32 Q C 2.059 178.100 176.000 0.068 0.000 0.984 32 Q CA 1.610 57.441 55.803 0.046 0.000 0.846 32 Q CB -0.086 28.667 28.738 0.026 0.000 0.902 32 Q HN 0.345 nan 8.270 nan 0.000 0.421 33 I N 0.420 121.015 120.570 0.042 0.000 2.202 33 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 33 I C 2.228 178.363 176.117 0.031 0.000 1.091 33 I CA 0.471 61.792 61.300 0.035 0.000 1.368 33 I CB -0.239 37.775 38.000 0.024 0.000 1.058 33 I HN 0.298 nan 8.210 nan 0.000 0.410 34 I N 0.526 121.115 120.570 0.030 0.000 2.226 34 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 34 I C 2.632 178.757 176.117 0.013 0.000 1.100 34 I CA 1.881 63.191 61.300 0.017 0.000 1.374 34 I CB -1.497 36.511 38.000 0.014 0.000 1.057 34 I HN 0.337 nan 8.210 nan 0.000 0.413 35 H N 1.100 120.138 119.070 -0.053 0.000 2.387 35 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 35 H C 2.301 177.597 175.328 -0.053 0.000 1.099 35 H CA 2.191 58.195 56.048 -0.074 0.000 1.315 35 H CB -0.001 29.723 29.762 -0.062 0.000 1.380 35 H HN 0.049 nan 8.280 nan 0.000 0.513 36 R N 0.146 120.603 120.500 -0.072 0.000 2.062 36 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 36 R C 2.249 178.496 176.300 -0.088 0.000 1.128 36 R CA 1.634 57.678 56.100 -0.093 0.000 0.960 36 R CB -0.877 29.424 30.300 0.002 0.000 0.855 36 R HN 0.291 nan 8.270 nan 0.000 0.432 37 V N 1.100 120.986 119.914 -0.048 0.000 2.295 37 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 37 V C 2.415 178.485 176.094 -0.041 0.000 1.049 37 V CA 1.954 64.240 62.300 -0.023 0.000 1.024 37 V CB -0.528 31.297 31.823 0.003 0.000 0.648 37 V HN 0.280 nan 8.190 nan 0.000 0.447 38 L N -0.254 120.913 121.223 -0.093 0.000 2.012 38 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 38 L C 2.684 179.426 176.870 -0.214 0.000 1.073 38 L CA 1.788 56.543 54.840 -0.142 0.000 0.748 38 L CB -0.792 41.091 42.059 -0.293 0.000 0.891 38 L HN 0.316 nan 8.230 nan 0.000 0.431 39 S N -0.106 115.431 115.700 -0.271 0.000 2.359 39 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 39 S C 1.559 176.144 174.600 -0.025 0.000 1.039 39 S CA 1.730 59.867 58.200 -0.105 0.000 1.042 39 S CB -0.360 62.744 63.200 -0.160 0.000 0.915 39 S HN 0.457 nan 8.310 nan 0.000 0.439 40 D N 1.208 121.569 120.400 -0.064 0.000 2.144 40 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 40 D C 1.886 178.151 176.300 -0.059 0.000 0.984 40 D CA 0.735 54.688 54.000 -0.078 0.000 0.834 40 D CB -0.333 40.442 40.800 -0.042 0.000 0.955 40 D HN 0.320 nan 8.370 nan 0.000 0.465 41 L N -0.433 120.807 121.223 0.028 0.000 2.109 41 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 41 L C 2.365 179.317 176.870 0.138 0.000 1.086 41 L CA 0.704 55.595 54.840 0.086 0.000 0.760 41 L CB -0.345 41.800 42.059 0.142 0.000 0.910 41 L HN 0.014 nan 8.230 nan 0.000 0.437 42 Y N 0.524 120.797 120.300 -0.044 0.000 2.181 42 Y HA -0.282 4.268 4.550 0.000 0.000 0.288 42 Y C 2.688 178.472 175.900 -0.194 0.000 1.146 42 Y CA 1.334 59.434 58.100 -0.001 0.000 1.164 42 Y CB -0.461 38.138 38.460 0.232 0.000 0.982 42 Y HN 0.120 nan 8.280 nan 0.000 0.515 43 K N -0.051 120.115 120.400 -0.390 0.000 2.057 43 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 43 K C 2.254 178.650 176.600 -0.340 0.000 1.050 43 K CA 1.048 56.843 56.287 -0.820 0.000 0.935 43 K CB -0.217 31.555 32.500 -1.213 0.000 0.715 43 K HN 0.195 nan 8.250 nan 0.000 0.439 44 A N 1.378 124.080 122.820 -0.197 0.000 1.933 44 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 44 A C 2.039 179.576 177.584 -0.079 0.000 1.175 44 A CA 1.266 53.236 52.037 -0.111 0.000 0.628 44 A CB -0.526 18.436 19.000 -0.063 0.000 0.814 44 A HN 0.350 nan 8.150 nan 0.000 0.444 45 I N -0.705 119.825 120.570 -0.068 0.000 2.226 45 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 45 I C 2.578 178.658 176.117 -0.061 0.000 1.100 45 I CA 1.884 63.148 61.300 -0.060 0.000 1.374 45 I CB -0.254 37.687 38.000 -0.099 0.000 1.057 45 I HN 0.561 nan 8.210 nan 0.000 0.413 46 E N 1.004 121.163 120.200 -0.069 0.000 2.046 46 E HA -0.226 4.124 4.350 -0.000 0.000 0.190 46 E C 1.674 178.249 176.600 -0.043 0.000 0.982 46 E CA 1.327 57.703 56.400 -0.040 0.000 0.800 46 E CB 0.124 29.820 29.700 -0.007 0.000 0.756 46 E HN 0.343 nan 8.360 nan 0.000 0.449 47 D N 0.502 120.859 120.400 -0.073 0.000 2.117 47 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 47 D C 1.730 178.006 176.300 -0.040 0.000 0.987 47 D CA 0.985 54.950 54.000 -0.058 0.000 0.829 47 D CB 0.001 40.753 40.800 -0.080 0.000 0.961 47 D HN 0.265 nan 8.370 nan 0.000 0.460 48 L N -0.022 121.177 121.223 -0.041 0.000 2.607 48 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 48 L C 0.375 177.233 176.870 -0.020 0.000 1.123 48 L CA -0.113 54.710 54.840 -0.028 0.000 0.890 48 L CB -0.418 41.624 42.059 -0.029 0.000 1.103 48 L HN 0.096 nan 8.230 nan 0.000 0.468 49 N N 1.620 120.307 118.700 -0.022 0.000 2.714 49 N HA -0.209 4.531 4.740 -0.000 0.000 0.253 49 N C -0.133 175.370 175.510 -0.011 0.000 1.024 49 N CA -0.237 52.804 53.050 -0.015 0.000 0.726 49 N CB -0.533 37.950 38.487 -0.008 0.000 0.908 49 N HN 0.307 nan 8.380 nan 0.000 0.542 50 I N 1.740 122.301 120.570 -0.016 0.000 2.533 50 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 50 I C 1.513 177.630 176.117 0.000 0.000 1.109 50 I CA -0.039 61.259 61.300 -0.003 0.000 1.412 50 I CB 0.799 38.801 38.000 0.004 0.000 1.396 50 I HN 0.217 nan 8.210 nan 0.000 0.543 51 T N 1.433 116.000 114.554 0.022 0.000 2.849 51 T HA 0.148 4.498 4.350 -0.000 0.000 0.284 51 T C 1.165 175.906 174.700 0.069 0.000 1.004 51 T CA -0.733 61.389 62.100 0.037 0.000 1.021 51 T CB 1.466 70.363 68.868 0.048 0.000 1.013 51 T HN 0.530 nan 8.240 nan 0.000 0.527 52 S N 0.768 116.527 115.700 0.098 0.000 2.383 52 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 52 S C 1.589 176.381 174.600 0.319 0.000 1.030 52 S CA 1.456 59.774 58.200 0.198 0.000 1.002 52 S CB -0.632 62.744 63.200 0.293 0.000 0.829 52 S HN 0.809 nan 8.310 nan 0.000 0.467 53 D N 1.193 121.733 120.400 0.234 0.000 2.097 53 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 53 D C 2.058 178.456 176.300 0.164 0.000 0.989 53 D CA 1.075 55.206 54.000 0.218 0.000 0.827 53 D CB -0.271 40.609 40.800 0.132 0.000 0.966 53 D HN 0.498 nan 8.370 nan 0.000 0.456 54 E N -0.677 119.585 120.200 0.103 0.000 2.047 54 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 54 E C 1.950 178.561 176.600 0.018 0.000 0.987 54 E CA 0.577 57.008 56.400 0.053 0.000 0.799 54 E CB -0.214 29.507 29.700 0.034 0.000 0.752 54 E HN 0.339 nan 8.360 nan 0.000 0.449 55 Y N 0.309 120.538 120.300 -0.118 0.000 2.081 55 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 55 Y C 1.696 177.403 175.900 -0.323 0.000 1.163 55 Y CA 1.879 59.808 58.100 -0.286 0.000 1.135 55 Y CB -0.597 37.572 38.460 -0.485 0.000 0.970 55 Y HN 0.089 nan 8.280 nan 0.000 0.498 56 W N -0.249 121.046 121.300 -0.008 0.000 2.421 56 W HA -0.088 4.572 4.660 0.000 0.000 0.270 56 W C 2.565 179.028 176.519 -0.093 0.000 1.233 56 W CA 1.153 58.451 57.345 -0.077 0.000 1.226 56 W CB -0.495 29.000 29.460 0.059 0.000 1.121 56 W HN 0.184 nan 8.180 nan 0.000 0.579 57 A N 0.361 123.236 122.820 0.091 0.000 1.929 57 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 57 A C 2.254 179.845 177.584 0.011 0.000 1.176 57 A CA 1.687 53.764 52.037 0.067 0.000 0.628 57 A CB -1.328 17.703 19.000 0.050 0.000 0.816 57 A HN 0.296 nan 8.150 nan 0.000 0.444 58 G N -0.468 108.263 108.800 -0.114 0.000 2.402 58 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.216 58 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.216 58 G C 1.487 176.327 174.900 -0.099 0.000 1.162 58 G CA 1.182 46.208 45.100 -0.123 0.000 0.777 58 G HN 0.287 nan 8.290 nan 0.000 0.539 59 V N 1.596 121.356 119.914 -0.257 0.000 2.343 59 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 59 V C 3.322 179.437 176.094 0.035 0.000 1.051 59 V CA 2.010 64.229 62.300 -0.134 0.000 1.036 59 V CB -0.819 30.940 31.823 -0.107 0.000 0.654 59 V HN 0.468 nan 8.190 nan 0.000 0.451 60 A N -0.957 121.914 122.820 0.084 0.000 1.933 60 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 60 A C 2.161 179.794 177.584 0.082 0.000 1.175 60 A CA 2.032 54.126 52.037 0.095 0.000 0.628 60 A CB -0.762 18.303 19.000 0.109 0.000 0.814 60 A HN 0.649 nan 8.150 nan 0.000 0.444 61 Y N -0.246 120.048 120.300 -0.009 0.000 2.181 61 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 61 Y C 1.948 177.845 175.900 -0.006 0.000 1.146 61 Y CA 1.624 59.720 58.100 -0.007 0.000 1.164 61 Y CB -0.290 38.161 38.460 -0.016 0.000 0.982 61 Y HN 0.214 nan 8.280 nan 0.000 0.515 62 L N 1.005 122.234 121.223 0.011 0.000 2.012 62 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 62 L C 2.083 178.889 176.870 -0.106 0.000 1.073 62 L CA 1.772 56.579 54.840 -0.055 0.000 0.748 62 L CB -1.208 40.863 42.059 0.019 0.000 0.891 62 L HN 0.273 nan 8.230 nan 0.000 0.431 63 N N -0.286 118.380 118.700 -0.057 0.000 2.104 63 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 63 N C 1.733 177.188 175.510 -0.093 0.000 1.024 63 N CA 1.659 54.680 53.050 -0.048 0.000 0.853 63 N CB -0.216 38.267 38.487 -0.008 0.000 1.008 63 N HN 0.649 nan 8.380 nan 0.000 0.424 64 Q N -0.014 119.702 119.800 -0.141 0.000 2.172 64 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 64 Q C 2.050 177.918 176.000 -0.221 0.000 0.964 64 Q CA 0.694 56.403 55.803 -0.156 0.000 0.855 64 Q CB -0.420 28.236 28.738 -0.137 0.000 0.918 64 Q HN 0.183 nan 8.270 nan 0.000 0.444 65 L N 1.812 122.811 121.223 -0.373 0.000 2.012 65 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 65 L C 2.258 179.037 176.870 -0.153 0.000 1.073 65 L CA 2.517 57.155 54.840 -0.337 0.000 0.748 65 L CB -1.022 40.793 42.059 -0.408 0.000 0.891 65 L HN 0.297 nan 8.230 nan 0.000 0.431 66 G N -1.439 107.290 108.800 -0.119 0.000 2.394 66 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 66 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 66 G C 1.601 176.473 174.900 -0.046 0.000 1.165 66 G CA 0.655 45.718 45.100 -0.062 0.000 0.784 66 G HN 0.645 nan 8.290 nan 0.000 0.535 67 A N 0.996 123.784 122.820 -0.054 0.000 2.024 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 67 A C 1.932 179.498 177.584 -0.031 0.000 1.164 67 A CA 1.824 53.839 52.037 -0.037 0.000 0.643 67 A CB -0.345 18.632 19.000 -0.038 0.000 0.806 67 A HN 0.414 nan 8.150 nan 0.000 0.451 68 N N -0.211 118.464 118.700 -0.041 0.000 2.235 68 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 68 N C -0.457 175.051 175.510 -0.003 0.000 1.122 68 N CA 0.015 53.052 53.050 -0.022 0.000 0.845 68 N CB 0.367 38.836 38.487 -0.029 0.000 1.004 68 N HN 0.210 nan 8.380 nan 0.000 0.499 69 Q N -0.103 119.694 119.800 -0.006 0.000 2.434 69 Q HA -0.248 4.091 4.340 -0.000 0.000 0.299 69 Q C -0.375 175.637 176.000 0.020 0.000 1.286 69 Q CA 0.806 56.617 55.803 0.012 0.000 0.872 69 Q CB -1.873 26.887 28.738 0.037 0.000 1.193 69 Q HN 0.638 nan 8.270 nan 0.000 0.466 70 E N -1.407 118.795 120.200 0.003 0.000 2.501 70 E HA 0.223 4.573 4.350 -0.000 0.000 0.201 70 E C 1.483 178.102 176.600 0.031 0.000 1.016 70 E CA 0.471 56.886 56.400 0.024 0.000 0.920 70 E CB 0.342 30.057 29.700 0.024 0.000 1.023 70 E HN 0.453 nan 8.360 nan 0.000 0.474 71 A N 0.722 123.548 122.820 0.010 0.000 1.972 71 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 71 A C 2.203 179.806 177.584 0.030 0.000 1.169 71 A CA 1.603 53.649 52.037 0.014 0.000 0.635 71 A CB -0.646 18.347 19.000 -0.011 0.000 0.810 71 A HN 0.331 nan 8.150 nan 0.000 0.446 72 G N -1.309 107.506 108.800 0.024 0.000 2.744 72 G HA2 0.141 4.101 3.960 -0.000 0.000 0.211 72 G HA3 0.141 4.101 3.960 -0.000 0.000 0.211 72 G C 1.253 176.182 174.900 0.048 0.000 1.143 72 G CA 0.937 46.051 45.100 0.024 0.000 0.788 72 G HN 0.430 nan 8.290 nan 0.000 0.534 73 L N -0.320 120.954 121.223 0.086 0.000 2.316 73 L HA 0.433 4.773 4.340 -0.000 0.000 0.207 73 L C 2.285 179.307 176.870 0.253 0.000 1.070 73 L CA 0.681 55.620 54.840 0.165 0.000 0.820 73 L CB -0.219 41.941 42.059 0.168 0.000 0.992 73 L HN 0.111 nan 8.230 nan 0.000 0.466 74 L N -1.343 120.005 121.223 0.207 0.000 2.109 74 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 74 L C 2.514 179.537 176.870 0.255 0.000 1.086 74 L CA 1.550 56.540 54.840 0.250 0.000 0.760 74 L CB -0.247 41.942 42.059 0.218 0.000 0.910 74 L HN 0.459 nan 8.230 nan 0.000 0.437 75 S N 0.378 116.193 115.700 0.192 0.000 2.369 75 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 75 S C -0.240 174.535 174.600 0.292 0.000 1.043 75 S CA 2.141 60.477 58.200 0.227 0.000 1.074 75 S CB -1.114 62.147 63.200 0.101 0.000 0.962 75 S HN 0.369 nan 8.310 nan 0.000 0.433 76 P HA 0.028 nan 4.420 nan 0.000 0.218 76 P C 1.628 178.938 177.300 0.017 0.000 1.149 76 P CA 1.578 64.720 63.100 0.070 0.000 0.817 76 P CB -0.731 30.929 31.700 -0.067 0.000 0.785 77 G N 0.496 109.349 108.800 0.087 0.000 2.443 77 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 77 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 77 G C 1.491 176.561 174.900 0.284 0.000 1.131 77 G CA 0.200 45.418 45.100 0.197 0.000 0.775 77 G HN 0.253 nan 8.290 nan 0.000 0.547 78 L N 0.471 121.857 121.223 0.271 0.000 2.629 78 L HA 0.273 4.613 4.340 -0.000 0.000 0.230 78 L C 2.012 178.868 176.870 -0.024 0.000 1.151 78 L CA 0.341 55.291 54.840 0.183 0.000 0.924 78 L CB -0.010 42.229 42.059 0.300 0.000 1.137 78 L HN 0.355 nan 8.230 nan 0.000 0.457 79 G N -0.410 108.442 108.800 0.087 0.000 2.205 79 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 79 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 79 G C 0.674 175.565 174.900 -0.016 0.000 0.980 79 G CA 0.470 45.551 45.100 -0.031 0.000 0.632 79 G HN 0.291 nan 8.290 nan 0.000 0.533 80 F N 1.472 121.486 119.950 0.107 0.000 2.095 80 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 80 F C 2.540 178.438 175.800 0.163 0.000 1.104 80 F CA 2.118 60.207 58.000 0.148 0.000 1.232 80 F CB -0.445 38.623 39.000 0.114 0.000 0.987 80 F HN 0.187 nan 8.300 nan 0.000 0.475 81 D N -1.477 119.109 120.400 0.310 0.000 2.116 81 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 81 D C 2.023 178.437 176.300 0.190 0.000 0.998 81 D CA 1.877 56.002 54.000 0.208 0.000 0.836 81 D CB -0.612 40.278 40.800 0.150 0.000 0.951 81 D HN 0.312 nan 8.370 nan 0.000 0.449 82 H N -1.020 118.116 119.070 0.112 0.000 2.357 82 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 82 H C 1.881 177.274 175.328 0.110 0.000 1.082 82 H CA 1.339 57.440 56.048 0.089 0.000 1.342 82 H CB -0.459 29.350 29.762 0.079 0.000 1.389 82 H HN 0.176 nan 8.280 nan 0.000 0.511 83 Y N 0.777 121.002 120.300 -0.124 0.000 2.165 83 Y HA -0.187 4.363 4.550 -0.000 0.000 0.286 83 Y C 2.125 177.952 175.900 -0.121 0.000 1.155 83 Y CA 1.711 59.705 58.100 -0.177 0.000 1.164 83 Y CB -0.585 37.800 38.460 -0.125 0.000 0.978 83 Y HN 0.263 nan 8.280 nan 0.000 0.513 84 L N -0.393 120.785 121.223 -0.075 0.000 2.093 84 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 84 L C 2.077 178.855 176.870 -0.152 0.000 1.085 84 L CA 1.425 56.175 54.840 -0.150 0.000 0.755 84 L CB -0.588 41.473 42.059 0.003 0.000 0.904 84 L HN 0.132 nan 8.230 nan 0.000 0.435 85 D N -0.021 120.310 120.400 -0.115 0.000 2.117 85 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 85 D C 2.354 178.551 176.300 -0.172 0.000 0.982 85 D CA 1.268 55.207 54.000 -0.102 0.000 0.828 85 D CB -0.090 40.685 40.800 -0.041 0.000 0.967 85 D HN 0.294 nan 8.370 nan 0.000 0.464 86 M N 0.106 119.531 119.600 -0.292 0.000 2.108 86 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 86 M C 2.265 178.445 176.300 -0.199 0.000 1.066 86 M CA 1.350 56.504 55.300 -0.243 0.000 1.107 86 M CB -0.167 32.285 32.600 -0.246 0.000 1.356 86 M HN -0.089 nan 8.290 nan 0.000 0.406 87 R N -0.066 120.264 120.500 -0.283 0.000 2.081 87 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 87 R C 2.212 178.426 176.300 -0.142 0.000 1.131 87 R CA 1.445 57.397 56.100 -0.248 0.000 0.960 87 R CB -0.268 29.820 30.300 -0.353 0.000 0.856 87 R HN 0.406 nan 8.270 nan 0.000 0.436 88 M N 0.344 119.873 119.600 -0.119 0.000 2.117 88 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 88 M C 1.368 177.638 176.300 -0.050 0.000 1.065 88 M CA 1.446 56.706 55.300 -0.068 0.000 1.114 88 M CB -0.231 32.342 32.600 -0.044 0.000 1.361 88 M HN 0.051 nan 8.290 nan 0.000 0.408 89 D N 0.625 120.993 120.400 -0.054 0.000 2.117 89 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 89 D C 1.984 178.264 176.300 -0.033 0.000 0.987 89 D CA 1.640 55.620 54.000 -0.033 0.000 0.829 89 D CB -0.227 40.556 40.800 -0.029 0.000 0.961 89 D HN 0.325 nan 8.370 nan 0.000 0.460 90 A N 0.933 123.723 122.820 -0.050 0.000 1.883 90 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 90 A C 2.130 179.693 177.584 -0.035 0.000 1.186 90 A CA 1.923 53.935 52.037 -0.042 0.000 0.624 90 A CB -0.636 18.331 19.000 -0.055 0.000 0.822 90 A HN 0.303 nan 8.150 nan 0.000 0.444 91 E N -0.430 119.745 120.200 -0.042 0.000 2.106 91 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 91 E C 1.206 177.793 176.600 -0.022 0.000 0.984 91 E CA 1.315 57.695 56.400 -0.033 0.000 0.806 91 E CB -0.129 29.548 29.700 -0.038 0.000 0.750 91 E HN 0.528 nan 8.360 nan 0.000 0.458 92 D N 0.306 120.694 120.400 -0.020 0.000 2.117 92 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 92 D C 1.840 178.134 176.300 -0.009 0.000 0.982 92 D CA 1.324 55.317 54.000 -0.011 0.000 0.828 92 D CB -0.344 40.453 40.800 -0.005 0.000 0.967 92 D HN 0.300 nan 8.370 nan 0.000 0.464 93 A N 1.116 123.930 122.820 -0.010 0.000 1.908 93 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 93 A C 2.316 179.895 177.584 -0.008 0.000 1.181 93 A CA 2.291 54.323 52.037 -0.007 0.000 0.627 93 A CB -0.745 18.251 19.000 -0.008 0.000 0.818 93 A HN 0.236 nan 8.150 nan 0.000 0.445 94 A N -0.457 122.356 122.820 -0.011 0.000 1.972 94 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 94 A C 1.923 179.502 177.584 -0.010 0.000 1.169 94 A CA 1.399 53.430 52.037 -0.011 0.000 0.635 94 A CB -0.505 18.487 19.000 -0.014 0.000 0.810 94 A HN 0.479 nan 8.150 nan 0.000 0.446 95 L N -1.033 120.183 121.223 -0.010 0.000 2.599 95 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 95 L C 1.609 178.475 176.870 -0.007 0.000 1.141 95 L CA 0.430 55.265 54.840 -0.009 0.000 0.877 95 L CB -0.362 41.691 42.059 -0.011 0.000 1.009 95 L HN 0.575 nan 8.230 nan 0.000 0.447 96 G N 1.065 109.861 108.800 -0.006 0.000 2.153 96 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 96 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 96 G C 0.230 175.128 174.900 -0.003 0.000 0.994 96 G CA -0.096 45.001 45.100 -0.005 0.000 0.698 96 G HN 0.345 nan 8.290 nan 0.000 0.521 97 I N 0.787 121.356 120.570 -0.003 0.000 2.352 97 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 97 I C 0.484 176.603 176.117 0.004 0.000 1.036 97 I CA -0.602 60.699 61.300 0.001 0.000 1.336 97 I CB 1.299 39.300 38.000 0.001 0.000 1.407 97 I HN 0.166 nan 8.210 nan 0.000 0.497 98 E N 7.286 127.489 120.200 0.006 0.000 2.089 98 E HA 0.136 4.486 4.350 -0.000 0.000 0.284 98 E C -0.734 175.873 176.600 0.012 0.000 1.023 98 E CA -0.348 56.056 56.400 0.006 0.000 0.819 98 E CB 0.437 30.138 29.700 0.002 0.000 1.076 98 E HN 0.342 nan 8.360 nan 0.000 0.396 99 N N 4.766 123.475 118.700 0.015 0.000 2.555 99 N HA 0.107 4.847 4.740 -0.000 0.000 0.244 99 N C 0.379 175.900 175.510 0.018 0.000 1.114 99 N CA 0.345 53.408 53.050 0.023 0.000 0.963 99 N CB 1.402 39.907 38.487 0.029 0.000 1.276 99 N HN 0.636 nan 8.380 nan 0.000 0.510 100 A N 2.059 124.884 122.820 0.008 0.000 1.892 100 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 100 A C 1.053 178.634 177.584 -0.006 0.000 1.188 100 A CA 1.348 53.378 52.037 -0.012 0.000 0.631 100 A CB -0.225 18.754 19.000 -0.035 0.000 0.822 100 A HN 0.438 nan 8.150 nan 0.000 0.447 101 T N 2.557 117.114 114.554 0.005 0.000 2.753 101 T HA 0.461 4.811 4.350 -0.000 0.000 0.297 101 T C -2.631 172.104 174.700 0.060 0.000 0.981 101 T CA -1.082 61.032 62.100 0.023 0.000 0.956 101 T CB 1.414 70.275 68.868 -0.012 0.000 0.936 101 T HN 0.275 nan 8.240 nan 0.000 0.463 102 P HA 0.114 nan 4.420 nan 0.000 0.268 102 P C -0.111 177.242 177.300 0.088 0.000 1.205 102 P CA -0.490 62.655 63.100 0.076 0.000 0.771 102 P CB 0.895 32.642 31.700 0.078 0.000 0.858 103 R N 0.795 121.343 120.500 0.081 0.000 2.577 103 R HA 0.749 5.089 4.340 -0.000 0.000 0.269 103 R C 0.074 176.431 176.300 0.095 0.000 1.084 103 R CA -0.611 55.545 56.100 0.093 0.000 1.163 103 R CB 0.529 30.879 30.300 0.084 0.000 1.100 103 R HN 0.443 nan 8.270 nan 0.000 0.547 104 T N 0.185 114.802 114.554 0.104 0.000 2.711 104 T HA 0.353 4.703 4.350 -0.000 0.000 0.302 104 T C -0.517 174.251 174.700 0.113 0.000 1.373 104 T CA -0.971 61.191 62.100 0.103 0.000 1.000 104 T CB 0.788 69.693 68.868 0.061 0.000 1.483 104 T HN 0.670 nan 8.240 nan 0.000 0.499 105 I N 0.702 121.335 120.570 0.104 0.000 2.892 105 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 105 I C 1.302 177.513 176.117 0.157 0.000 1.205 105 I CA -0.015 61.355 61.300 0.117 0.000 1.409 105 I CB 0.618 38.670 38.000 0.087 0.000 1.367 105 I HN 0.920 nan 8.210 nan 0.000 0.597 106 E N 3.919 124.227 120.200 0.181 0.000 2.122 106 E HA 0.207 4.557 4.350 -0.000 0.000 0.190 106 E C 0.967 177.667 176.600 0.167 0.000 0.977 106 E CA 0.760 57.293 56.400 0.223 0.000 0.820 106 E CB 0.010 29.860 29.700 0.249 0.000 0.770 106 E HN 1.116 nan 8.360 nan 0.000 0.462 107 G N 0.942 109.803 108.800 0.102 0.000 2.795 107 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.664 107 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.664 107 G C -2.180 172.687 174.900 -0.055 0.000 1.381 107 G CA -0.168 44.937 45.100 0.008 0.000 0.853 107 G HN 0.216 nan 8.290 nan 0.000 0.545 108 P HA 0.243 nan 4.420 nan 0.000 0.266 108 P C 1.027 178.104 177.300 -0.372 0.000 1.381 108 P CA 0.206 63.195 63.100 -0.185 0.000 0.940 108 P CB 0.040 31.645 31.700 -0.160 0.000 1.435 109 L N -1.122 119.811 121.223 -0.483 0.000 2.818 109 L HA 0.296 4.636 4.340 -0.000 0.000 0.243 109 L C 0.634 177.252 176.870 -0.420 0.000 1.185 109 L CA -0.844 53.550 54.840 -0.743 0.000 0.988 109 L CB -0.463 40.909 42.059 -1.146 0.000 1.292 109 L HN -0.075 nan 8.230 nan 0.000 0.519 110 Y N 1.206 121.188 120.300 -0.530 0.000 2.397 110 Y HA 0.370 4.920 4.550 -0.000 0.000 0.335 110 Y C -0.283 175.339 175.900 -0.463 0.000 1.213 110 Y CA -0.242 57.273 58.100 -0.974 0.000 1.391 110 Y CB 0.855 38.746 38.460 -0.948 0.000 1.293 110 Y HN -0.223 nan 8.280 nan 0.000 0.557 111 V N 5.817 124.879 119.914 -1.420 0.000 2.577 111 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 111 V C -0.321 175.129 176.094 -1.074 0.000 1.042 111 V CA -0.852 60.899 62.300 -0.915 0.000 0.872 111 V CB 1.173 32.556 31.823 -0.733 0.000 0.998 111 V HN 1.035 nan 8.190 nan 0.000 0.423 112 A N 2.908 125.397 122.820 -0.552 0.000 2.316 112 A HA 0.777 5.097 4.320 -0.000 0.000 0.284 112 A C 1.176 178.760 177.584 0.001 0.000 1.115 112 A CA 0.447 52.365 52.037 -0.198 0.000 0.812 112 A CB 0.707 19.739 19.000 0.053 0.000 1.064 112 A HN 2.187 nan 8.150 nan 0.000 0.489 113 G N -0.596 108.173 108.800 -0.051 0.000 2.192 113 G HA2 0.259 4.219 3.960 -0.000 0.000 0.193 113 G HA3 0.259 4.219 3.960 -0.000 0.000 0.193 113 G C 0.521 174.920 174.900 -0.835 0.000 0.999 113 G CA 0.141 45.106 45.100 -0.225 0.000 0.659 113 G HN 2.026 nan 8.290 nan 0.000 0.503 114 A N 0.649 123.084 122.820 -0.643 0.000 2.466 114 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 114 A C -1.278 176.027 177.584 -0.464 0.000 1.074 114 A CA -0.193 51.413 52.037 -0.718 0.000 0.774 114 A CB -0.165 18.778 19.000 -0.095 0.000 1.015 114 A HN 0.197 nan 8.150 nan 0.000 0.498 115 P HA 0.159 nan 4.420 nan 0.000 0.266 115 P C -0.382 176.855 177.300 -0.104 0.000 1.195 115 P CA 0.198 63.179 63.100 -0.199 0.000 0.768 115 P CB 0.519 32.146 31.700 -0.122 0.000 0.838 116 E N 1.618 121.774 120.200 -0.073 0.000 2.212 116 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 116 E C -1.012 175.582 176.600 -0.008 0.000 0.902 116 E CA -0.666 55.718 56.400 -0.028 0.000 0.779 116 E CB 1.036 30.722 29.700 -0.023 0.000 1.172 116 E HN 0.493 nan 8.360 nan 0.000 0.409 117 S N 1.469 117.176 115.700 0.012 0.000 2.638 117 S HA 0.549 5.019 4.470 -0.000 0.000 0.274 117 S C -1.061 173.569 174.600 0.050 0.000 1.157 117 S CA -0.885 57.332 58.200 0.028 0.000 0.826 117 S CB 1.411 64.626 63.200 0.026 0.000 1.139 117 S HN 0.270 nan 8.310 nan 0.000 0.474 118 V N 1.709 121.661 119.914 0.064 0.000 2.472 118 V HA 0.646 4.766 4.120 -0.000 0.000 0.290 118 V C 1.696 177.855 176.094 0.108 0.000 1.037 118 V CA 0.542 62.886 62.300 0.075 0.000 0.908 118 V CB 0.344 32.202 31.823 0.058 0.000 0.985 118 V HN 1.698 nan 8.190 nan 0.000 0.454 119 G N 3.649 112.521 108.800 0.120 0.000 2.771 119 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.239 119 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.239 119 G C 0.014 175.049 174.900 0.225 0.000 1.087 119 G CA 1.758 46.950 45.100 0.153 0.000 0.712 119 G HN 1.032 nan 8.290 nan 0.000 0.541 120 Y N 0.544 120.887 120.300 0.072 0.000 2.581 120 Y HA 0.677 5.227 4.550 -0.000 0.000 0.345 120 Y C -0.386 175.557 175.900 0.072 0.000 1.036 120 Y CA -0.229 57.914 58.100 0.071 0.000 1.042 120 Y CB 1.851 40.331 38.460 0.034 0.000 1.289 120 Y HN 1.159 nan 8.280 nan 0.000 0.471 121 A N 4.114 126.320 122.820 -1.024 0.000 2.583 121 A HA 0.587 4.907 4.320 -0.000 0.000 0.298 121 A C -1.931 175.166 177.584 -0.812 0.000 1.055 121 A CA -0.854 50.768 52.037 -0.693 0.000 0.714 121 A CB 1.315 20.177 19.000 -0.229 0.000 1.277 121 A HN 0.852 nan 8.150 nan 0.000 0.406 122 R N 2.603 122.844 120.500 -0.431 0.000 2.265 122 R HA 0.604 4.944 4.340 -0.000 0.000 0.319 122 R C 0.896 177.144 176.300 -0.087 0.000 1.006 122 R CA -0.378 55.606 56.100 -0.193 0.000 0.880 122 R CB 0.636 30.924 30.300 -0.021 0.000 1.077 122 R HN 0.863 nan 8.270 nan 0.000 0.454 123 M N 1.349 120.928 119.600 -0.034 0.000 2.414 123 M HA 0.197 4.677 4.480 -0.000 0.000 0.251 123 M C -0.359 175.950 176.300 0.016 0.000 1.116 123 M CA -0.161 55.139 55.300 0.001 0.000 1.056 123 M CB 0.203 32.814 32.600 0.018 0.000 1.388 123 M HN 0.392 nan 8.290 nan 0.000 0.487 124 D N 1.273 121.690 120.400 0.029 0.000 2.268 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 124 D C -0.603 175.715 176.300 0.030 0.000 1.008 124 D CA -0.336 53.683 54.000 0.032 0.000 0.939 124 D CB 1.303 42.135 40.800 0.053 0.000 1.170 124 D HN 0.215 nan 8.370 nan 0.000 0.468 125 D N -1.034 119.383 120.400 0.028 0.000 2.363 125 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 125 D C 1.483 177.799 176.300 0.026 0.000 1.093 125 D CA 0.180 54.196 54.000 0.026 0.000 0.837 125 D CB -0.080 40.734 40.800 0.023 0.000 0.948 125 D HN 0.786 nan 8.370 nan 0.000 0.507 126 G N 0.861 109.679 108.800 0.030 0.000 2.184 126 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 126 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 126 G C 1.249 176.166 174.900 0.028 0.000 0.975 126 G CA 0.987 46.105 45.100 0.030 0.000 0.642 126 G HN 0.652 nan 8.290 nan 0.000 0.536 127 S N -0.455 115.260 115.700 0.025 0.000 2.423 127 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 127 S C 0.844 175.460 174.600 0.026 0.000 1.014 127 S CA 1.063 59.276 58.200 0.023 0.000 0.965 127 S CB 0.125 63.336 63.200 0.019 0.000 0.785 127 S HN 0.517 nan 8.310 nan 0.000 0.495 128 D N 3.252 123.670 120.400 0.030 0.000 2.346 128 D HA 0.217 4.857 4.640 -0.000 0.000 0.260 128 D C -1.586 174.733 176.300 0.031 0.000 1.252 128 D CA -1.771 52.247 54.000 0.031 0.000 0.895 128 D CB 1.443 42.263 40.800 0.034 0.000 1.097 128 D HN 0.074 nan 8.370 nan 0.000 0.489 129 P HA -0.078 nan 4.420 nan 0.000 0.215 129 P C 0.642 177.960 177.300 0.029 0.000 1.157 129 P CA 0.812 63.928 63.100 0.025 0.000 0.868 129 P CB 0.319 32.031 31.700 0.019 0.000 0.788 130 N N -0.536 118.178 118.700 0.024 0.000 2.370 130 N HA 0.055 4.795 4.740 -0.000 0.000 0.198 130 N C 0.910 176.449 175.510 0.048 0.000 1.156 130 N CA 0.280 53.345 53.050 0.026 0.000 0.839 130 N CB -0.199 38.291 38.487 0.004 0.000 0.989 130 N HN 0.097 nan 8.380 nan 0.000 0.468 131 G N 0.234 109.069 108.800 0.058 0.000 2.380 131 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.242 131 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.242 131 G C -0.666 174.315 174.900 0.136 0.000 1.298 131 G CA 0.200 45.349 45.100 0.081 0.000 0.878 131 G HN 0.320 nan 8.290 nan 0.000 0.542 132 H N 0.997 120.086 119.070 0.031 0.000 2.551 132 H HA 0.411 4.967 4.556 -0.000 0.000 0.321 132 H C 0.516 175.887 175.328 0.073 0.000 1.028 132 H CA -0.468 55.608 56.048 0.047 0.000 1.215 132 H CB 0.592 30.370 29.762 0.027 0.000 1.414 132 H HN 0.407 nan 8.280 nan 0.000 0.480 133 T N 6.170 120.601 114.554 -0.205 0.000 2.891 133 T HA 0.059 4.409 4.350 -0.000 0.000 0.296 133 T C 0.025 174.663 174.700 -0.103 0.000 1.025 133 T CA 0.298 62.331 62.100 -0.111 0.000 1.149 133 T CB -0.090 68.749 68.868 -0.049 0.000 1.007 133 T HN 0.441 nan 8.240 nan 0.000 0.528 134 L N 4.627 125.861 121.223 0.020 0.000 2.410 134 L HA 0.539 4.879 4.340 -0.000 0.000 0.270 134 L C -1.250 175.703 176.870 0.138 0.000 0.983 134 L CA -1.018 53.873 54.840 0.085 0.000 0.822 134 L CB 1.404 43.483 42.059 0.033 0.000 1.285 134 L HN 0.478 nan 8.230 nan 0.000 0.409 135 I N 6.190 126.899 120.570 0.233 0.000 2.354 135 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 135 I C -0.354 175.922 176.117 0.264 0.000 1.007 135 I CA -0.331 61.117 61.300 0.246 0.000 1.167 135 I CB 1.571 39.743 38.000 0.287 0.000 1.320 135 I HN 0.508 nan 8.210 nan 0.000 0.458 136 L N 8.541 129.901 121.223 0.227 0.000 2.313 136 L HA 0.560 4.900 4.340 -0.000 0.000 0.283 136 L C -0.983 176.027 176.870 0.234 0.000 1.013 136 L CA -0.322 54.639 54.840 0.203 0.000 0.816 136 L CB 1.125 43.317 42.059 0.221 0.000 1.236 136 L HN 0.790 nan 8.230 nan 0.000 0.419 137 H N 2.402 121.492 119.070 0.033 0.000 3.017 137 H HA 0.941 5.497 4.556 -0.000 0.000 0.346 137 H C -0.796 174.235 175.328 -0.495 0.000 1.286 137 H CA -0.312 55.529 56.048 -0.344 0.000 1.120 137 H CB 1.904 31.567 29.762 -0.164 0.000 1.860 137 H HN 0.712 nan 8.280 nan 0.000 0.542 138 G N -0.483 107.798 108.800 -0.865 0.000 2.430 138 G HA2 0.483 4.443 3.960 -0.000 0.000 0.300 138 G HA3 0.483 4.443 3.960 -0.000 0.000 0.300 138 G C -1.572 173.173 174.900 -0.259 0.000 1.330 138 G CA -0.617 44.251 45.100 -0.388 0.000 0.813 138 G HN 0.736 nan 8.290 nan 0.000 0.487 139 T N 0.822 115.337 114.554 -0.064 0.000 2.863 139 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 139 T C -0.418 174.128 174.700 -0.257 0.000 1.009 139 T CA -0.430 61.542 62.100 -0.214 0.000 0.989 139 T CB 1.432 70.031 68.868 -0.449 0.000 1.004 139 T HN 0.389 nan 8.240 nan 0.000 0.455 140 I N 3.100 123.501 120.570 -0.281 0.000 2.354 140 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 140 I C -0.695 175.177 176.117 -0.409 0.000 0.989 140 I CA -0.919 60.266 61.300 -0.191 0.000 1.188 140 I CB 0.668 38.640 38.000 -0.046 0.000 1.342 140 I HN 0.558 nan 8.210 nan 0.000 0.457 141 F N 3.859 123.780 119.950 -0.049 0.000 2.450 141 F HA 0.319 4.846 4.527 -0.000 0.000 0.332 141 F C 0.765 176.514 175.800 -0.083 0.000 1.093 141 F CA -0.914 57.057 58.000 -0.049 0.000 1.003 141 F CB 1.003 39.981 39.000 -0.036 0.000 1.151 141 F HN 0.492 nan 8.300 nan 0.000 0.474 142 D N 1.170 121.624 120.400 0.090 0.000 2.398 142 D HA 0.306 4.946 4.640 -0.000 0.000 0.264 142 D C 1.078 177.510 176.300 0.220 0.000 1.263 142 D CA -0.295 53.721 54.000 0.027 0.000 1.037 142 D CB 0.212 41.083 40.800 0.117 0.000 1.101 142 D HN 0.519 nan 8.370 nan 0.000 0.551 143 A N -0.811 122.267 122.820 0.431 0.000 2.172 143 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 143 A C 1.120 178.783 177.584 0.131 0.000 1.154 143 A CA 1.069 53.247 52.037 0.235 0.000 0.701 143 A CB -0.468 18.623 19.000 0.151 0.000 0.789 143 A HN 0.517 nan 8.150 nan 0.000 0.465 144 D N -1.450 119.032 120.400 0.137 0.000 2.363 144 D HA 0.272 4.912 4.640 -0.000 0.000 0.214 144 D C 1.208 177.559 176.300 0.084 0.000 1.093 144 D CA 0.892 54.944 54.000 0.088 0.000 0.837 144 D CB 0.348 41.196 40.800 0.079 0.000 0.948 144 D HN 0.529 nan 8.370 nan 0.000 0.507 145 G N 1.626 110.495 108.800 0.115 0.000 2.141 145 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 145 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 145 G C 0.178 175.239 174.900 0.267 0.000 0.982 145 G CA -0.112 45.054 45.100 0.110 0.000 0.662 145 G HN 0.279 nan 8.290 nan 0.000 0.527 146 K N 0.593 121.140 120.400 0.245 0.000 2.138 146 K HA 0.507 4.827 4.320 -0.000 0.000 0.263 146 K C -2.682 174.005 176.600 0.146 0.000 0.965 146 K CA -2.238 54.171 56.287 0.203 0.000 0.868 146 K CB 1.688 34.255 32.500 0.112 0.000 1.083 146 K HN -0.056 nan 8.250 nan 0.000 0.443 147 P HA -0.051 nan 4.420 nan 0.000 0.264 147 P C -0.970 176.261 177.300 -0.114 0.000 1.193 147 P CA 0.158 63.132 63.100 -0.210 0.000 0.763 147 P CB 0.430 32.025 31.700 -0.174 0.000 0.810 148 L N 6.469 127.601 121.223 -0.151 0.000 2.301 148 L HA 0.434 4.774 4.340 -0.000 0.000 0.278 148 L C -2.516 174.316 176.870 -0.065 0.000 1.022 148 L CA -2.421 52.365 54.840 -0.089 0.000 0.854 148 L CB 1.865 43.848 42.059 -0.127 0.000 1.226 148 L HN 0.209 nan 8.230 nan 0.000 0.429 149 P HA 0.206 nan 4.420 nan 0.000 0.274 149 P C -0.540 176.761 177.300 0.001 0.000 1.237 149 P CA -0.090 63.004 63.100 -0.011 0.000 0.793 149 P CB 0.392 32.090 31.700 -0.003 0.000 0.977 150 N N -2.210 116.499 118.700 0.015 0.000 2.741 150 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 150 N C -0.382 175.140 175.510 0.020 0.000 1.115 150 N CA -0.038 53.025 53.050 0.022 0.000 0.724 150 N CB -1.220 37.279 38.487 0.020 0.000 1.090 150 N HN 0.498 nan 8.380 nan 0.000 0.558 151 A N 0.963 123.792 122.820 0.016 0.000 2.304 151 A HA 0.438 4.758 4.320 -0.000 0.000 0.301 151 A C 0.376 177.984 177.584 0.040 0.000 1.132 151 A CA -0.299 51.745 52.037 0.012 0.000 0.819 151 A CB 0.889 19.881 19.000 -0.014 0.000 1.094 151 A HN 0.250 nan 8.150 nan 0.000 0.492 152 K N 2.163 122.591 120.400 0.047 0.000 2.281 152 K HA 0.498 4.818 4.320 -0.000 0.000 0.272 152 K C -1.455 175.203 176.600 0.097 0.000 1.048 152 K CA -0.304 56.025 56.287 0.069 0.000 0.898 152 K CB 0.763 33.303 32.500 0.067 0.000 1.128 152 K HN 0.412 nan 8.250 nan 0.000 0.460 153 V N 5.091 125.059 119.914 0.090 0.000 2.350 153 V HA 0.207 4.327 4.120 -0.000 0.000 0.276 153 V C -0.372 175.803 176.094 0.135 0.000 1.028 153 V CA -0.614 61.738 62.300 0.087 0.000 0.860 153 V CB 1.140 32.915 31.823 -0.080 0.000 0.990 153 V HN 0.784 nan 8.190 nan 0.000 0.453 154 E N 5.616 125.974 120.200 0.263 0.000 2.166 154 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 154 E C -1.054 175.745 176.600 0.332 0.000 0.941 154 E CA -0.504 56.107 56.400 0.352 0.000 0.784 154 E CB 2.476 32.507 29.700 0.552 0.000 1.115 154 E HN 0.541 nan 8.360 nan 0.000 0.399 155 I N 2.857 123.585 120.570 0.264 0.000 2.582 155 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 155 I C -1.142 175.192 176.117 0.361 0.000 1.066 155 I CA -0.930 60.423 61.300 0.090 0.000 1.053 155 I CB 1.188 39.097 38.000 -0.152 0.000 1.241 155 I HN 0.606 nan 8.210 nan 0.000 0.421 156 W N 5.092 126.415 121.300 0.039 0.000 3.217 156 W HA 0.785 5.445 4.660 -0.000 0.000 0.323 156 W C -1.506 175.116 176.519 0.171 0.000 1.216 156 W CA -0.686 56.695 57.345 0.061 0.000 1.194 156 W CB 0.642 30.176 29.460 0.124 0.000 1.397 156 W HN 0.676 nan 8.180 nan 0.000 0.537 157 H N 0.362 119.494 119.070 0.103 0.000 2.950 157 H HA 0.784 5.340 4.556 -0.000 0.000 0.307 157 H C -1.258 173.702 175.328 -0.613 0.000 1.403 157 H CA -0.996 54.899 56.048 -0.255 0.000 1.145 157 H CB 0.508 30.107 29.762 -0.271 0.000 1.844 157 H HN 0.848 nan 8.280 nan 0.000 0.515 158 A N 1.032 123.435 122.820 -0.695 0.000 2.287 158 A HA 0.431 4.751 4.320 -0.000 0.000 0.273 158 A C 0.182 177.711 177.584 -0.092 0.000 1.091 158 A CA -0.143 51.549 52.037 -0.575 0.000 0.817 158 A CB -0.117 18.625 19.000 -0.431 0.000 1.069 158 A HN 0.937 nan 8.150 nan 0.000 0.492 159 N N -0.967 117.694 118.700 -0.065 0.000 2.431 159 N HA 0.179 4.919 4.740 -0.000 0.000 0.289 159 N C 0.907 176.388 175.510 -0.048 0.000 1.277 159 N CA 0.295 53.341 53.050 -0.006 0.000 0.972 159 N CB -0.760 37.733 38.487 0.011 0.000 1.143 159 N HN 0.587 nan 8.380 nan 0.000 0.578 160 T N -3.658 110.872 114.554 -0.041 0.000 3.051 160 T HA -0.031 4.319 4.350 -0.000 0.000 0.269 160 T C 0.854 175.472 174.700 -0.137 0.000 1.127 160 T CA 0.950 63.011 62.100 -0.064 0.000 1.107 160 T CB -0.337 68.511 68.868 -0.033 0.000 0.898 160 T HN 0.519 nan 8.240 nan 0.000 0.517 161 K N 0.546 120.815 120.400 -0.218 0.000 2.374 161 K HA 0.366 4.686 4.320 -0.000 0.000 0.196 161 K C 1.418 177.601 176.600 -0.696 0.000 1.023 161 K CA 0.260 56.274 56.287 -0.455 0.000 1.103 161 K CB 0.215 32.396 32.500 -0.531 0.000 0.848 161 K HN 0.457 nan 8.250 nan 0.000 0.528 162 G N 1.658 110.244 108.800 -0.356 0.000 2.147 162 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 162 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 162 G C -0.310 174.632 174.900 0.070 0.000 1.005 162 G CA -0.173 44.829 45.100 -0.165 0.000 0.713 162 G HN 0.128 nan 8.290 nan 0.000 0.515 163 F N -0.381 119.646 119.950 0.130 0.000 2.450 163 F HA 0.736 5.263 4.527 -0.000 0.000 0.332 163 F C 0.315 176.228 175.800 0.189 0.000 1.093 163 F CA -2.297 55.839 58.000 0.227 0.000 1.003 163 F CB 1.011 40.099 39.000 0.146 0.000 1.151 163 F HN 0.028 nan 8.300 nan 0.000 0.474 164 Y N 0.210 120.777 120.300 0.445 0.000 2.361 164 Y HA 0.357 4.907 4.550 -0.000 0.000 0.332 164 Y C 0.638 176.714 175.900 0.293 0.000 1.101 164 Y CA -1.067 57.238 58.100 0.342 0.000 1.137 164 Y CB 1.323 40.004 38.460 0.368 0.000 1.207 164 Y HN 0.583 nan 8.280 nan 0.000 0.463 165 S N 2.934 118.816 115.700 0.303 0.000 2.560 165 S HA 0.045 4.515 4.470 -0.000 0.000 0.284 165 S C 0.142 174.804 174.600 0.103 0.000 1.327 165 S CA 0.241 58.484 58.200 0.071 0.000 1.055 165 S CB 0.066 63.235 63.200 -0.052 0.000 0.868 165 S HN 0.982 nan 8.310 nan 0.000 0.506 166 H N 0.251 119.205 119.070 -0.194 0.000 4.089 166 H HA -0.177 4.379 4.556 -0.000 0.000 0.142 166 H C -0.426 174.432 175.328 -0.782 0.000 0.778 166 H CA 1.863 57.592 56.048 -0.532 0.000 1.258 166 H CB -1.554 27.773 29.762 -0.725 0.000 0.810 166 H HN 0.767 nan 8.280 nan 0.000 0.487 167 F N 0.843 120.830 119.950 0.063 0.000 2.811 167 F HA 0.227 4.754 4.527 -0.000 0.000 0.342 167 F C 0.516 176.315 175.800 -0.002 0.000 1.203 167 F CA -0.564 57.462 58.000 0.043 0.000 1.173 167 F CB 0.977 40.033 39.000 0.093 0.000 1.094 167 F HN -0.129 nan 8.300 nan 0.000 0.510 168 D N 3.472 123.897 120.400 0.042 0.000 2.380 168 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 168 D C -1.306 174.851 176.300 -0.238 0.000 1.154 168 D CA -2.041 51.899 54.000 -0.100 0.000 0.859 168 D CB 1.701 42.501 40.800 -0.000 0.000 1.045 168 D HN 0.035 nan 8.370 nan 0.000 0.495 169 P HA -0.167 nan 4.420 nan 0.000 0.218 169 P C 1.196 178.367 177.300 -0.216 0.000 1.148 169 P CA 1.175 64.087 63.100 -0.315 0.000 0.822 169 P CB -0.034 31.423 31.700 -0.405 0.000 0.784 170 T N -4.259 110.165 114.554 -0.217 0.000 3.035 170 T HA 0.121 4.471 4.350 -0.000 0.000 0.268 170 T C 1.671 176.341 174.700 -0.050 0.000 1.109 170 T CA 1.008 63.069 62.100 -0.065 0.000 1.119 170 T CB -1.396 67.500 68.868 0.048 0.000 0.900 170 T HN 0.279 nan 8.240 nan 0.000 0.503 171 G N 1.245 109.999 108.800 -0.077 0.000 2.168 171 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 171 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 171 G C 0.549 175.418 174.900 -0.052 0.000 0.997 171 G CA 0.662 45.718 45.100 -0.074 0.000 0.708 171 G HN 0.619 nan 8.290 nan 0.000 0.520 172 E N -0.024 120.165 120.200 -0.019 0.000 2.006 172 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 172 E C 1.318 177.903 176.600 -0.024 0.000 0.993 172 E CA 0.842 57.240 56.400 -0.003 0.000 0.808 172 E CB -0.110 29.613 29.700 0.039 0.000 0.764 172 E HN 0.769 nan 8.360 nan 0.000 0.449 173 Q N 2.180 121.962 119.800 -0.030 0.000 2.315 173 Q HA -0.030 4.310 4.340 -0.000 0.000 0.289 173 Q C 0.113 176.041 176.000 -0.120 0.000 1.044 173 Q CA 0.060 55.828 55.803 -0.059 0.000 0.920 173 Q CB 0.289 28.996 28.738 -0.051 0.000 1.214 173 Q HN 0.245 nan 8.270 nan 0.000 0.392 174 Q N 0.686 120.430 119.800 -0.093 0.000 2.382 174 Q HA 0.514 4.854 4.340 -0.000 0.000 0.229 174 Q C -0.553 175.341 176.000 -0.177 0.000 1.006 174 Q CA -0.615 55.126 55.803 -0.103 0.000 0.916 174 Q CB 0.630 29.349 28.738 -0.032 0.000 1.235 174 Q HN 0.623 nan 8.270 nan 0.000 0.512 175 A N 1.270 123.978 122.820 -0.187 0.000 2.561 175 A HA 0.145 4.465 4.320 -0.000 0.000 0.234 175 A C -0.241 177.359 177.584 0.027 0.000 1.055 175 A CA 0.085 51.950 52.037 -0.286 0.000 0.756 175 A CB -0.883 18.102 19.000 -0.025 0.000 0.986 175 A HN 0.847 nan 8.150 nan 0.000 0.505 176 F N -1.036 119.074 119.950 0.265 0.000 3.048 176 F HA -0.226 4.301 4.527 0.000 0.000 0.287 176 F C 0.710 176.545 175.800 0.058 0.000 0.796 176 F CA 1.039 59.150 58.000 0.185 0.000 1.111 176 F CB -2.271 36.785 39.000 0.093 0.000 1.320 176 F HN 0.768 nan 8.300 nan 0.000 0.430 177 N N 0.849 119.604 118.700 0.092 0.000 2.454 177 N HA 0.291 5.031 4.740 -0.000 0.000 0.260 177 N C 0.745 176.264 175.510 0.015 0.000 1.218 177 N CA 0.817 53.893 53.050 0.044 0.000 0.904 177 N CB 0.187 38.671 38.487 -0.004 0.000 1.065 177 N HN 0.294 nan 8.380 nan 0.000 0.462 178 M N 0.146 119.726 119.600 -0.032 0.000 2.653 178 M HA -0.319 4.161 4.480 -0.000 0.000 0.203 178 M C -0.846 175.386 176.300 -0.113 0.000 0.502 178 M CA 0.941 56.126 55.300 -0.192 0.000 0.601 178 M CB -1.273 31.056 32.600 -0.453 0.000 2.228 178 M HN 0.562 nan 8.290 nan 0.000 0.711 179 R N 0.331 120.871 120.500 0.067 0.000 2.514 179 R HA 0.676 5.016 4.340 -0.000 0.000 0.296 179 R C -0.532 175.855 176.300 0.144 0.000 1.012 179 R CA -0.942 55.261 56.100 0.172 0.000 0.897 179 R CB 1.839 32.292 30.300 0.255 0.000 1.184 179 R HN 0.086 nan 8.270 nan 0.000 0.440 180 R N 0.896 121.472 120.500 0.127 0.000 2.739 180 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 180 R C -1.090 175.268 176.300 0.097 0.000 1.010 180 R CA -0.898 55.246 56.100 0.073 0.000 0.897 180 R CB 2.497 32.816 30.300 0.033 0.000 1.236 180 R HN 0.500 nan 8.270 nan 0.000 0.466 181 S N 1.457 117.195 115.700 0.063 0.000 2.454 181 S HA 0.645 5.115 4.470 -0.000 0.000 0.306 181 S C -0.413 174.222 174.600 0.059 0.000 1.100 181 S CA -0.591 57.659 58.200 0.084 0.000 1.087 181 S CB 0.995 64.238 63.200 0.072 0.000 1.019 181 S HN 0.293 nan 8.310 nan 0.000 0.480 182 I N 3.562 124.177 120.570 0.074 0.000 2.466 182 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 182 I C -0.643 175.529 176.117 0.092 0.000 1.026 182 I CA -0.446 60.904 61.300 0.084 0.000 1.078 182 I CB 1.370 39.444 38.000 0.124 0.000 1.249 182 I HN 0.439 nan 8.210 nan 0.000 0.429 183 I N 4.835 125.454 120.570 0.082 0.000 2.371 183 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 183 I C 0.874 177.046 176.117 0.091 0.000 1.028 183 I CA -0.353 60.990 61.300 0.073 0.000 1.345 183 I CB 1.018 39.051 38.000 0.054 0.000 1.407 183 I HN 0.672 nan 8.210 nan 0.000 0.501 184 T N 2.569 117.176 114.554 0.090 0.000 2.940 184 T HA 0.160 4.510 4.350 -0.000 0.000 0.309 184 T C 0.196 174.933 174.700 0.061 0.000 1.056 184 T CA -0.879 61.280 62.100 0.098 0.000 1.137 184 T CB 0.585 69.499 68.868 0.077 0.000 0.976 184 T HN 0.590 nan 8.240 nan 0.000 0.547 185 D N 1.734 122.169 120.400 0.059 0.000 2.398 185 D HA 0.100 4.740 4.640 -0.000 0.000 0.264 185 D C 1.061 177.369 176.300 0.014 0.000 1.263 185 D CA -0.638 53.384 54.000 0.037 0.000 1.037 185 D CB 0.242 41.064 40.800 0.036 0.000 1.101 185 D HN 0.553 nan 8.370 nan 0.000 0.551 186 E N -1.011 119.194 120.200 0.009 0.000 2.267 186 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 186 E C 0.626 177.219 176.600 -0.010 0.000 0.998 186 E CA 1.026 57.427 56.400 0.000 0.000 0.830 186 E CB -0.445 29.256 29.700 0.001 0.000 0.751 186 E HN 0.328 nan 8.360 nan 0.000 0.491 187 N N -0.015 118.675 118.700 -0.017 0.000 2.276 187 N HA 0.124 4.864 4.740 -0.000 0.000 0.212 187 N C 0.531 176.002 175.510 -0.064 0.000 1.127 187 N CA 0.715 53.745 53.050 -0.034 0.000 0.834 187 N CB 1.022 39.491 38.487 -0.030 0.000 1.014 187 N HN 0.276 nan 8.380 nan 0.000 0.491 188 G N 1.053 109.819 108.800 -0.056 0.000 2.225 188 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 188 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 188 G C -0.099 174.758 174.900 -0.070 0.000 1.024 188 G CA 0.255 45.303 45.100 -0.087 0.000 0.784 188 G HN 0.409 nan 8.290 nan 0.000 0.507 189 Q N -1.130 118.660 119.800 -0.016 0.000 2.297 189 Q HA 0.697 5.037 4.340 -0.000 0.000 0.268 189 Q C -0.350 175.721 176.000 0.118 0.000 1.045 189 Q CA -1.070 54.737 55.803 0.006 0.000 0.861 189 Q CB 1.731 30.446 28.738 -0.039 0.000 1.344 189 Q HN 0.704 nan 8.270 nan 0.000 0.452 190 Y N -1.551 118.805 120.300 0.092 0.000 2.512 190 Y HA 0.766 5.316 4.550 -0.000 0.000 0.348 190 Y C -1.246 174.764 175.900 0.183 0.000 0.990 190 Y CA -1.185 56.991 58.100 0.127 0.000 1.033 190 Y CB 1.753 40.296 38.460 0.140 0.000 1.259 190 Y HN 0.582 nan 8.280 nan 0.000 0.461 191 R N 3.081 123.725 120.500 0.240 0.000 2.548 191 R HA 0.724 5.064 4.340 -0.000 0.000 0.280 191 R C -2.177 174.264 176.300 0.234 0.000 1.061 191 R CA -0.846 55.386 56.100 0.219 0.000 0.915 191 R CB 2.286 32.719 30.300 0.221 0.000 1.210 191 R HN 1.016 nan 8.270 nan 0.000 0.442 192 V N 0.681 120.719 119.914 0.206 0.000 2.925 192 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 192 V C -1.007 175.137 176.094 0.084 0.000 1.104 192 V CA -1.148 61.169 62.300 0.028 0.000 0.954 192 V CB 1.886 33.756 31.823 0.077 0.000 1.022 192 V HN 0.870 nan 8.190 nan 0.000 0.427 193 R N 1.857 122.352 120.500 -0.008 0.000 2.338 193 R HA 0.794 5.134 4.340 -0.000 0.000 0.317 193 R C -0.414 175.918 176.300 0.053 0.000 0.968 193 R CA 0.350 56.496 56.100 0.077 0.000 0.849 193 R CB 1.764 32.140 30.300 0.128 0.000 1.128 193 R HN 1.165 nan 8.270 nan 0.000 0.448 194 T N 3.326 117.928 114.554 0.080 0.000 2.606 194 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 194 T C -1.257 173.493 174.700 0.083 0.000 1.113 194 T CA -0.636 61.530 62.100 0.111 0.000 1.106 194 T CB 0.641 69.639 68.868 0.217 0.000 1.611 194 T HN 0.595 nan 8.240 nan 0.000 0.471 195 I N -0.056 120.574 120.570 0.100 0.000 2.785 195 I HA 0.619 4.789 4.170 -0.000 0.000 0.302 195 I C -0.780 175.323 176.117 -0.022 0.000 1.069 195 I CA -1.411 59.923 61.300 0.057 0.000 1.045 195 I CB 1.715 39.766 38.000 0.085 0.000 1.236 195 I HN 0.517 nan 8.210 nan 0.000 0.429 196 L N 5.571 126.796 121.223 0.003 0.000 2.562 196 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 196 L C -1.813 175.004 176.870 -0.088 0.000 1.167 196 L CA -1.248 53.562 54.840 -0.048 0.000 0.917 196 L CB 0.141 42.232 42.059 0.053 0.000 1.187 196 L HN 0.474 nan 8.230 nan 0.000 0.482 197 P HA 0.179 nan 4.420 nan 0.000 0.272 197 P C -0.952 176.289 177.300 -0.099 0.000 1.240 197 P CA -0.488 62.524 63.100 -0.146 0.000 0.791 197 P CB 1.281 32.825 31.700 -0.260 0.000 0.978 198 A N 1.264 124.037 122.820 -0.077 0.000 2.311 198 A HA 0.667 4.987 4.320 -0.000 0.000 0.334 198 A C 0.599 178.170 177.584 -0.021 0.000 1.139 198 A CA -0.430 51.574 52.037 -0.056 0.000 0.830 198 A CB 0.389 19.342 19.000 -0.079 0.000 1.234 198 A HN 0.588 nan 8.150 nan 0.000 0.483 199 G N -0.716 108.094 108.800 0.017 0.000 2.484 199 G HA2 0.359 4.319 3.960 -0.000 0.000 0.235 199 G HA3 0.359 4.319 3.960 -0.000 0.000 0.235 199 G C -0.356 174.615 174.900 0.119 0.000 1.282 199 G CA 0.111 45.264 45.100 0.089 0.000 0.857 199 G HN 0.754 nan 8.290 nan 0.000 0.571 200 Y N 0.964 121.347 120.300 0.138 0.000 2.320 200 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 200 Y C 0.470 176.417 175.900 0.077 0.000 1.190 200 Y CA -0.131 58.082 58.100 0.189 0.000 1.215 200 Y CB 1.604 40.310 38.460 0.410 0.000 1.221 200 Y HN 0.650 nan 8.280 nan 0.000 0.486 201 G N 3.653 111.988 108.800 -0.775 0.000 2.662 201 G HA2 0.440 4.400 3.960 -0.000 0.000 0.302 201 G HA3 0.440 4.400 3.960 -0.000 0.000 0.302 201 G C -1.461 172.946 174.900 -0.821 0.000 1.389 201 G CA -0.712 44.030 45.100 -0.597 0.000 0.998 201 G HN 0.927 nan 8.290 nan 0.000 0.502 202 C N 1.780 120.762 119.300 -0.530 0.000 2.703 202 C HA 0.224 4.684 4.460 -0.000 0.000 0.411 202 C C -1.645 173.223 174.990 -0.203 0.000 1.290 202 C CA -0.468 58.368 59.018 -0.304 0.000 2.054 202 C CB 0.451 28.018 27.740 -0.289 0.000 2.732 202 C HN 0.504 nan 8.230 nan 0.000 0.650 203 P HA 0.062 nan 4.420 nan 0.000 0.261 203 P C -1.503 175.770 177.300 -0.046 0.000 1.203 203 P CA -0.467 62.608 63.100 -0.043 0.000 0.767 203 P CB 0.163 31.861 31.700 -0.003 0.000 0.785 204 P HA -0.210 nan 4.420 nan 0.000 0.217 204 P C 0.725 178.017 177.300 -0.013 0.000 1.148 204 P CA 1.650 64.729 63.100 -0.034 0.000 0.828 204 P CB 0.287 31.972 31.700 -0.025 0.000 0.783 205 E N -0.230 119.967 120.200 -0.005 0.000 2.474 205 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 205 E C 1.418 178.025 176.600 0.011 0.000 1.041 205 E CA 0.092 56.495 56.400 0.005 0.000 0.874 205 E CB -0.346 29.355 29.700 0.003 0.000 0.914 205 E HN 0.225 nan 8.360 nan 0.000 0.498 206 G N 2.763 111.568 108.800 0.008 0.000 2.569 206 G HA2 0.108 4.068 3.960 -0.000 0.000 0.249 206 G HA3 0.108 4.068 3.960 -0.000 0.000 0.249 206 G C -1.414 173.510 174.900 0.040 0.000 1.216 206 G CA -0.892 44.217 45.100 0.015 0.000 0.845 206 G HN -0.090 nan 8.290 nan 0.000 0.568 207 P HA -0.113 nan 4.420 nan 0.000 0.219 207 P C 1.655 179.089 177.300 0.223 0.000 1.146 207 P CA 1.334 64.487 63.100 0.088 0.000 0.808 207 P CB 0.137 31.727 31.700 -0.183 0.000 0.779 208 T N 0.063 114.701 114.554 0.139 0.000 2.701 208 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 208 T C 2.031 176.795 174.700 0.105 0.000 1.040 208 T CA 1.671 63.870 62.100 0.165 0.000 1.147 208 T CB -0.677 68.268 68.868 0.128 0.000 0.865 208 T HN 0.119 nan 8.240 nan 0.000 0.426 209 Q N 1.455 121.276 119.800 0.036 0.000 2.124 209 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 209 Q C 2.379 178.396 176.000 0.030 0.000 0.977 209 Q CA 1.706 57.503 55.803 -0.010 0.000 0.850 209 Q CB -0.412 28.299 28.738 -0.045 0.000 0.901 209 Q HN 0.772 nan 8.270 nan 0.000 0.429 210 Q N -0.491 119.352 119.800 0.071 0.000 2.084 210 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 210 Q C 2.078 178.109 176.000 0.051 0.000 0.978 210 Q CA 1.603 57.450 55.803 0.073 0.000 0.844 210 Q CB -0.660 28.146 28.738 0.113 0.000 0.898 210 Q HN 0.510 nan 8.270 nan 0.000 0.426 211 L N 0.481 121.746 121.223 0.071 0.000 2.027 211 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 211 L C 2.444 179.311 176.870 -0.005 0.000 1.074 211 L CA 0.928 55.744 54.840 -0.039 0.000 0.745 211 L CB -0.147 41.861 42.059 -0.084 0.000 0.898 211 L HN 0.305 nan 8.230 nan 0.000 0.433 212 L N 0.156 121.398 121.223 0.031 0.000 2.079 212 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 212 L C 2.329 179.205 176.870 0.010 0.000 1.081 212 L CA 1.099 55.953 54.840 0.023 0.000 0.752 212 L CB -0.848 41.213 42.059 0.003 0.000 0.896 212 L HN 0.421 nan 8.230 nan 0.000 0.433 213 N N -0.288 118.417 118.700 0.009 0.000 2.166 213 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 213 N C 1.796 177.310 175.510 0.007 0.000 1.019 213 N CA 1.017 54.074 53.050 0.011 0.000 0.856 213 N CB -0.262 38.233 38.487 0.012 0.000 0.993 213 N HN 0.379 nan 8.380 nan 0.000 0.426 214 Q N 0.338 120.135 119.800 -0.006 0.000 2.437 214 Q HA 0.058 4.398 4.340 -0.000 0.000 0.210 214 Q C 1.615 177.609 176.000 -0.010 0.000 0.972 214 Q CA 0.496 56.290 55.803 -0.016 0.000 0.903 214 Q CB -0.017 28.695 28.738 -0.043 0.000 0.967 214 Q HN 0.481 nan 8.270 nan 0.000 0.486 215 L N -1.055 120.168 121.223 -0.000 0.000 2.640 215 L HA 0.242 4.582 4.340 -0.000 0.000 0.230 215 L C 0.852 177.734 176.870 0.020 0.000 1.123 215 L CA 0.221 55.066 54.840 0.009 0.000 0.900 215 L CB 0.041 42.111 42.059 0.019 0.000 1.146 215 L HN 0.221 nan 8.230 nan 0.000 0.484 216 G N 1.517 110.330 108.800 0.022 0.000 2.221 216 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 216 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 216 G C 0.130 175.058 174.900 0.047 0.000 1.041 216 G CA 0.081 45.201 45.100 0.033 0.000 0.807 216 G HN 0.403 nan 8.290 nan 0.000 0.502 217 R N -0.179 120.343 120.500 0.036 0.000 2.803 217 R HA 0.590 4.930 4.340 -0.000 0.000 0.276 217 R C 0.603 176.907 176.300 0.007 0.000 0.978 217 R CA -0.834 55.276 56.100 0.016 0.000 0.939 217 R CB 1.253 31.547 30.300 -0.010 0.000 1.179 217 R HN 0.594 nan 8.270 nan 0.000 0.472 218 H N -1.128 117.968 119.070 0.043 0.000 2.500 218 H HA 0.405 4.961 4.556 -0.000 0.000 0.351 218 H C -0.095 175.174 175.328 -0.100 0.000 1.281 218 H CA -0.753 55.285 56.048 -0.015 0.000 1.368 218 H CB 1.546 31.326 29.762 0.029 0.000 1.616 218 H HN 0.769 nan 8.280 nan 0.000 0.591 219 G N 1.453 110.168 108.800 -0.142 0.000 4.757 219 G HA2 0.098 4.058 3.960 -0.000 0.000 0.303 219 G HA3 0.098 4.058 3.960 -0.000 0.000 0.303 219 G C -0.600 173.977 174.900 -0.539 0.000 1.318 219 G CA -0.545 44.181 45.100 -0.624 0.000 1.020 219 G HN 0.552 nan 8.290 nan 0.000 0.589 220 N N 0.799 119.512 118.700 0.022 0.000 2.430 220 N HA 0.536 5.276 4.740 -0.000 0.000 0.298 220 N C -0.352 175.217 175.510 0.098 0.000 1.130 220 N CA -0.408 52.535 53.050 -0.178 0.000 0.894 220 N CB 1.993 39.935 38.487 -0.909 0.000 1.209 220 N HN 0.163 nan 8.380 nan 0.000 0.503 221 R N 0.861 121.432 120.500 0.118 0.000 2.740 221 R HA 0.511 4.851 4.340 -0.000 0.000 0.282 221 R C -2.386 173.999 176.300 0.141 0.000 0.969 221 R CA -1.557 54.662 56.100 0.198 0.000 0.918 221 R CB 2.266 32.735 30.300 0.282 0.000 1.175 221 R HN 0.402 nan 8.270 nan 0.000 0.464 222 P HA 0.051 nan 4.420 nan 0.000 0.273 222 P C -0.676 176.759 177.300 0.225 0.000 1.250 222 P CA -0.302 62.902 63.100 0.174 0.000 0.793 222 P CB 0.540 32.295 31.700 0.091 0.000 1.011 223 A N 2.084 124.982 122.820 0.130 0.000 2.520 223 A HA 0.324 4.644 4.320 -0.000 0.000 0.245 223 A C 0.598 178.210 177.584 0.046 0.000 1.072 223 A CA 0.354 52.424 52.037 0.055 0.000 0.761 223 A CB -0.732 18.255 19.000 -0.022 0.000 1.004 223 A HN 0.841 nan 8.150 nan 0.000 0.499 224 H N -0.285 118.724 119.070 -0.102 0.000 2.990 224 H HA 0.701 5.257 4.556 -0.000 0.000 0.336 224 H C -1.845 173.346 175.328 -0.227 0.000 1.306 224 H CA -1.293 54.643 56.048 -0.186 0.000 1.118 224 H CB 1.043 30.662 29.762 -0.238 0.000 1.856 224 H HN 0.446 nan 8.280 nan 0.000 0.538 225 I N 2.085 122.491 120.570 -0.274 0.000 2.499 225 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 225 I C -0.249 175.657 176.117 -0.351 0.000 1.048 225 I CA -0.649 60.465 61.300 -0.309 0.000 1.062 225 I CB 1.922 39.773 38.000 -0.247 0.000 1.238 225 I HN 0.425 nan 8.210 nan 0.000 0.426 226 H N 5.360 124.112 119.070 -0.530 0.000 2.562 226 H HA 0.389 4.945 4.556 -0.000 0.000 0.352 226 H C -1.348 173.468 175.328 -0.853 0.000 1.125 226 H CA 0.226 55.729 56.048 -0.908 0.000 1.379 226 H CB 1.400 29.826 29.762 -2.227 0.000 1.464 226 H HN 0.387 nan 8.280 nan 0.000 0.563 227 Y N 1.136 121.171 120.300 -0.442 0.000 2.477 227 Y HA 0.280 4.830 4.550 -0.000 0.000 0.347 227 Y C -0.722 175.249 175.900 0.118 0.000 0.981 227 Y CA -0.751 57.289 58.100 -0.100 0.000 1.033 227 Y CB 1.543 40.027 38.460 0.040 0.000 1.245 227 Y HN 0.399 nan 8.280 nan 0.000 0.455 228 F N 2.072 122.280 119.950 0.430 0.000 2.518 228 F HA 0.686 5.213 4.527 -0.000 0.000 0.323 228 F C -0.914 175.018 175.800 0.220 0.000 1.129 228 F CA -1.677 56.504 58.000 0.302 0.000 0.920 228 F CB 1.831 40.979 39.000 0.248 0.000 1.160 228 F HN 0.081 nan 8.300 nan 0.000 0.440 229 V N 3.143 123.261 119.914 0.341 0.000 2.525 229 V HA 0.650 4.770 4.120 -0.000 0.000 0.299 229 V C -0.728 175.428 176.094 0.104 0.000 1.034 229 V CA -0.748 61.665 62.300 0.189 0.000 0.863 229 V CB 1.906 33.806 31.823 0.127 0.000 0.999 229 V HN 0.764 nan 8.190 nan 0.000 0.423 230 S N 3.094 118.834 115.700 0.067 0.000 2.548 230 S HA 1.004 5.474 4.470 -0.000 0.000 0.286 230 S C -0.608 174.009 174.600 0.029 0.000 1.098 230 S CA -0.359 57.859 58.200 0.030 0.000 0.930 230 S CB 2.502 65.695 63.200 -0.011 0.000 1.070 230 S HN 1.668 nan 8.310 nan 0.000 0.480 231 A N 1.254 124.099 122.820 0.043 0.000 2.604 231 A HA 0.636 4.956 4.320 -0.000 0.000 0.295 231 A C -1.372 176.285 177.584 0.122 0.000 1.067 231 A CA -0.895 51.170 52.037 0.048 0.000 0.683 231 A CB 0.789 19.763 19.000 -0.043 0.000 1.281 231 A HN 0.796 nan 8.150 nan 0.000 0.407 232 D N 0.621 121.086 120.400 0.108 0.000 2.472 232 D HA 0.352 4.992 4.640 -0.000 0.000 0.237 232 D C 1.444 177.854 176.300 0.184 0.000 1.141 232 D CA 2.249 56.314 54.000 0.108 0.000 0.875 232 D CB 0.747 41.591 40.800 0.073 0.000 1.192 232 D HN 1.594 nan 8.370 nan 0.000 0.450 233 G N 1.611 110.455 108.800 0.074 0.000 2.184 233 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 233 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 233 G C 0.155 174.915 174.900 -0.234 0.000 0.975 233 G CA 0.695 45.766 45.100 -0.049 0.000 0.642 233 G HN 0.671 nan 8.290 nan 0.000 0.536 234 H N -0.648 118.426 119.070 0.007 0.000 2.771 234 H HA 0.746 5.302 4.556 -0.000 0.000 0.367 234 H C 0.625 175.954 175.328 0.001 0.000 1.172 234 H CA -0.841 55.212 56.048 0.009 0.000 1.186 234 H CB 0.827 30.600 29.762 0.019 0.000 1.790 234 H HN 0.259 nan 8.280 nan 0.000 0.556 235 R N 0.883 121.456 120.500 0.120 0.000 2.490 235 R HA 0.193 4.533 4.340 -0.000 0.000 0.278 235 R C -0.141 176.197 176.300 0.063 0.000 1.069 235 R CA -0.716 55.419 56.100 0.058 0.000 1.080 235 R CB 0.962 31.285 30.300 0.039 0.000 1.030 235 R HN 0.456 nan 8.270 nan 0.000 0.491 236 K N 2.652 123.060 120.400 0.013 0.000 2.383 236 K HA 0.050 4.370 4.320 -0.000 0.000 0.286 236 K C -0.661 175.958 176.600 0.032 0.000 1.051 236 K CA -0.350 55.929 56.287 -0.012 0.000 0.974 236 K CB 0.455 32.883 32.500 -0.121 0.000 0.968 236 K HN 0.252 nan 8.250 nan 0.000 0.475 237 L N 4.405 125.681 121.223 0.087 0.000 2.276 237 L HA 0.298 4.638 4.340 -0.000 0.000 0.286 237 L C -0.914 176.113 176.870 0.261 0.000 1.061 237 L CA 0.500 55.424 54.840 0.139 0.000 0.807 237 L CB 1.550 43.681 42.059 0.121 0.000 1.177 237 L HN 0.583 nan 8.230 nan 0.000 0.429 238 T N 4.358 119.073 114.554 0.268 0.000 2.772 238 T HA 0.609 4.959 4.350 -0.000 0.000 0.288 238 T C -0.233 174.616 174.700 0.248 0.000 0.994 238 T CA -0.288 62.048 62.100 0.394 0.000 0.951 238 T CB 1.035 70.147 68.868 0.406 0.000 0.933 238 T HN 0.829 nan 8.240 nan 0.000 0.447 239 T N 2.611 117.300 114.554 0.225 0.000 2.645 239 T HA 0.655 5.005 4.350 -0.000 0.000 0.300 239 T C -2.047 172.709 174.700 0.094 0.000 1.210 239 T CA -0.673 61.510 62.100 0.139 0.000 1.034 239 T CB 1.624 70.570 68.868 0.129 0.000 1.537 239 T HN 0.717 nan 8.240 nan 0.000 0.492 240 Q N 0.790 120.597 119.800 0.012 0.000 2.522 240 Q HA 0.689 5.029 4.340 -0.000 0.000 0.285 240 Q C -1.217 174.681 176.000 -0.170 0.000 0.982 240 Q CA -1.100 54.666 55.803 -0.061 0.000 0.805 240 Q CB 1.839 30.431 28.738 -0.245 0.000 1.457 240 Q HN 0.854 nan 8.270 nan 0.000 0.394 241 I N -1.180 119.268 120.570 -0.204 0.000 2.603 241 I HA 0.615 4.785 4.170 -0.000 0.000 0.300 241 I C -1.078 174.921 176.117 -0.197 0.000 1.017 241 I CA -0.990 60.102 61.300 -0.348 0.000 1.098 241 I CB 1.904 39.553 38.000 -0.585 0.000 1.279 241 I HN 0.459 nan 8.210 nan 0.000 0.437 242 N N 3.978 122.566 118.700 -0.187 0.000 2.405 242 N HA 0.354 5.094 4.740 -0.000 0.000 0.299 242 N C -0.742 174.699 175.510 -0.115 0.000 1.075 242 N CA -0.564 52.413 53.050 -0.123 0.000 0.884 242 N CB 2.739 41.133 38.487 -0.154 0.000 1.194 242 N HN 0.439 nan 8.380 nan 0.000 0.491 243 V N 1.729 121.594 119.914 -0.081 0.000 2.415 243 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 243 V C 0.921 176.981 176.094 -0.058 0.000 1.042 243 V CA -0.767 61.492 62.300 -0.069 0.000 1.000 243 V CB 0.044 31.833 31.823 -0.057 0.000 1.015 243 V HN 0.757 nan 8.190 nan 0.000 0.478 244 A N 4.591 127.379 122.820 -0.052 0.000 2.565 244 A HA 0.463 4.783 4.320 -0.000 0.000 0.237 244 A C 1.603 179.173 177.584 -0.022 0.000 1.053 244 A CA 0.779 52.797 52.037 -0.033 0.000 0.755 244 A CB -0.338 18.653 19.000 -0.014 0.000 0.980 244 A HN 2.057 nan 8.150 nan 0.000 0.506 245 G N 1.091 109.886 108.800 -0.008 0.000 2.234 245 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.235 245 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.235 245 G C 0.231 175.122 174.900 -0.014 0.000 0.997 245 G CA 0.370 45.466 45.100 -0.006 0.000 0.623 245 G HN 1.085 nan 8.290 nan 0.000 0.514 246 D N 1.703 122.092 120.400 -0.017 0.000 2.455 246 D HA 0.232 4.872 4.640 -0.000 0.000 0.241 246 D C -0.480 175.808 176.300 -0.019 0.000 1.138 246 D CA -0.756 53.243 54.000 -0.001 0.000 0.877 246 D CB 1.244 42.057 40.800 0.022 0.000 1.187 246 D HN 0.139 nan 8.370 nan 0.000 0.451 247 P HA -0.116 nan 4.420 nan 0.000 0.219 247 P C 0.220 177.323 177.300 -0.329 0.000 1.146 247 P CA 1.146 64.115 63.100 -0.219 0.000 0.808 247 P CB 0.018 31.516 31.700 -0.336 0.000 0.779 248 Y N -2.055 118.225 120.300 -0.034 0.000 2.493 248 Y HA 0.097 4.647 4.550 -0.000 0.000 0.275 248 Y C 2.044 177.910 175.900 -0.057 0.000 1.183 248 Y CA 0.335 58.420 58.100 -0.024 0.000 1.258 248 Y CB -0.977 37.479 38.460 -0.006 0.000 1.108 248 Y HN -0.125 nan 8.280 nan 0.000 0.521 249 T N -0.716 113.821 114.554 -0.029 0.000 2.665 249 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 249 T C 0.544 174.982 174.700 -0.437 0.000 1.035 249 T CA 1.837 63.776 62.100 -0.268 0.000 1.151 249 T CB -0.395 68.226 68.868 -0.413 0.000 0.862 249 T HN 0.347 nan 8.240 nan 0.000 0.438 250 Y N 0.612 120.925 120.300 0.023 0.000 2.756 250 Y HA 0.431 4.981 4.550 -0.000 0.000 0.300 250 Y C 0.336 176.266 175.900 0.050 0.000 1.113 250 Y CA -0.912 57.203 58.100 0.024 0.000 1.291 250 Y CB 0.362 38.828 38.460 0.009 0.000 1.175 250 Y HN 0.089 nan 8.280 nan 0.000 0.534 251 D N -0.034 120.460 120.400 0.156 0.000 3.453 251 D HA 0.023 4.663 4.640 -0.000 0.000 0.312 251 D C -1.367 175.120 176.300 0.312 0.000 1.349 251 D CA -0.182 53.953 54.000 0.226 0.000 0.739 251 D CB -0.017 40.918 40.800 0.224 0.000 1.312 251 D HN 0.090 nan 8.370 nan 0.000 0.628 252 D N -0.138 120.314 120.400 0.086 0.000 2.264 252 D HA 0.071 4.711 4.640 -0.000 0.000 0.250 252 D C 1.247 177.381 176.300 -0.277 0.000 1.113 252 D CA -0.597 53.406 54.000 0.004 0.000 0.871 252 D CB 0.475 41.199 40.800 -0.127 0.000 1.167 252 D HN 0.203 nan 8.370 nan 0.000 0.447 253 F N 2.880 122.643 119.950 -0.311 0.000 2.502 253 F HA 0.183 4.710 4.527 0.000 0.000 0.298 253 F C 1.295 176.740 175.800 -0.592 0.000 1.111 253 F CA 0.651 58.322 58.000 -0.549 0.000 1.445 253 F CB -0.246 38.539 39.000 -0.358 0.000 1.081 253 F HN 0.290 nan 8.300 nan 0.000 0.558 254 A N -1.114 120.965 122.820 -1.235 0.000 2.387 254 A HA 0.229 4.549 4.320 -0.000 0.000 0.234 254 A C 0.059 177.415 177.584 -0.380 0.000 1.253 254 A CA -0.358 51.114 52.037 -0.941 0.000 0.894 254 A CB -1.382 17.071 19.000 -0.912 0.000 0.963 254 A HN 0.485 nan 8.150 nan 0.000 0.508 255 Y N -2.382 117.746 120.300 -0.288 0.000 3.054 255 Y HA -0.340 4.210 4.550 -0.000 0.000 0.210 255 Y C 1.494 177.181 175.900 -0.355 0.000 1.212 255 Y CA 0.366 58.290 58.100 -0.294 0.000 1.118 255 Y CB -2.150 36.120 38.460 -0.317 0.000 1.292 255 Y HN 0.415 nan 8.280 nan 0.000 0.533 256 A N -1.728 120.985 122.820 -0.179 0.000 2.220 256 A HA 0.149 4.469 4.320 -0.000 0.000 0.211 256 A C 1.191 178.702 177.584 -0.122 0.000 1.176 256 A CA 0.491 52.451 52.037 -0.129 0.000 0.834 256 A CB 0.107 19.005 19.000 -0.169 0.000 0.868 256 A HN 0.338 nan 8.150 nan 0.000 0.488 257 T N 1.719 116.184 114.554 -0.149 0.000 2.928 257 T HA 0.403 4.753 4.350 -0.000 0.000 0.305 257 T C 0.070 174.733 174.700 -0.063 0.000 1.035 257 T CA 0.471 62.488 62.100 -0.139 0.000 1.145 257 T CB 0.273 69.014 68.868 -0.211 0.000 0.963 257 T HN 0.459 nan 8.240 nan 0.000 0.545 258 R N 1.489 121.970 120.500 -0.031 0.000 2.707 258 R HA 0.281 4.621 4.340 -0.000 0.000 0.272 258 R C -0.804 175.527 176.300 0.053 0.000 1.011 258 R CA -0.971 55.153 56.100 0.040 0.000 0.893 258 R CB 1.957 32.295 30.300 0.062 0.000 1.233 258 R HN 0.621 nan 8.270 nan 0.000 0.464 259 E N 0.212 120.465 120.200 0.089 0.000 2.414 259 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 259 E C 0.718 177.366 176.600 0.079 0.000 1.000 259 E CA 1.160 57.616 56.400 0.093 0.000 0.914 259 E CB 0.591 30.345 29.700 0.089 0.000 0.948 259 E HN 0.863 nan 8.360 nan 0.000 0.444 260 G N 2.510 111.359 108.800 0.082 0.000 2.232 260 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 260 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 260 G C 0.652 175.633 174.900 0.135 0.000 0.996 260 G CA 0.017 45.183 45.100 0.111 0.000 0.626 260 G HN 0.485 nan 8.290 nan 0.000 0.509 261 L N 0.908 122.154 121.223 0.039 0.000 2.693 261 L HA 0.367 4.707 4.340 -0.000 0.000 0.235 261 L C 0.632 177.402 176.870 -0.167 0.000 1.127 261 L CA -0.107 54.679 54.840 -0.090 0.000 0.914 261 L CB 0.970 42.974 42.059 -0.091 0.000 1.193 261 L HN 0.085 nan 8.230 nan 0.000 0.502 262 V N 1.446 121.311 119.914 -0.082 0.000 2.406 262 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 262 V C 0.111 176.167 176.094 -0.062 0.000 1.043 262 V CA -0.273 61.972 62.300 -0.092 0.000 0.915 262 V CB 1.881 33.672 31.823 -0.055 0.000 0.988 262 V HN -0.128 nan 8.190 nan 0.000 0.466 263 V N 4.304 124.162 119.914 -0.093 0.000 2.604 263 V HA 0.405 4.525 4.120 -0.000 0.000 0.305 263 V C -0.257 175.818 176.094 -0.032 0.000 1.043 263 V CA -0.927 61.342 62.300 -0.051 0.000 0.888 263 V CB 2.115 33.882 31.823 -0.093 0.000 0.995 263 V HN 0.774 nan 8.190 nan 0.000 0.429 264 D N 3.458 123.854 120.400 -0.007 0.000 2.351 264 D HA 0.396 5.036 4.640 -0.000 0.000 0.251 264 D C 0.137 176.426 176.300 -0.017 0.000 1.137 264 D CA 0.155 54.148 54.000 -0.013 0.000 0.879 264 D CB 1.972 42.768 40.800 -0.007 0.000 1.181 264 D HN 0.699 nan 8.370 nan 0.000 0.448 265 A N 3.214 126.017 122.820 -0.028 0.000 2.366 265 A HA 0.325 4.645 4.320 -0.000 0.000 0.322 265 A C 0.118 177.663 177.584 -0.064 0.000 1.397 265 A CA -0.662 51.360 52.037 -0.026 0.000 0.984 265 A CB 0.285 19.278 19.000 -0.012 0.000 1.149 265 A HN 0.375 nan 8.150 nan 0.000 0.540 266 V N 4.163 124.017 119.914 -0.101 0.000 2.479 266 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 266 V C 0.251 176.106 176.094 -0.398 0.000 1.031 266 V CA -0.074 62.083 62.300 -0.239 0.000 1.038 266 V CB 0.603 32.259 31.823 -0.278 0.000 0.981 266 V HN 0.794 nan 8.190 nan 0.000 0.478 267 E N 4.621 124.608 120.200 -0.355 0.000 2.229 267 E HA 0.315 4.665 4.350 -0.000 0.000 0.283 267 E C -0.499 175.788 176.600 -0.522 0.000 1.030 267 E CA -0.309 55.892 56.400 -0.331 0.000 0.836 267 E CB 0.792 30.402 29.700 -0.150 0.000 1.068 267 E HN 0.560 nan 8.360 nan 0.000 0.401 268 H N 1.349 120.154 119.070 -0.441 0.000 2.481 268 H HA 0.217 4.773 4.556 -0.000 0.000 0.333 268 H C 0.451 175.617 175.328 -0.269 0.000 1.066 268 H CA -0.246 55.533 56.048 -0.447 0.000 1.209 268 H CB 1.950 31.212 29.762 -0.834 0.000 1.445 268 H HN 0.441 nan 8.280 nan 0.000 0.488 269 T N 1.249 115.815 114.554 0.021 0.000 2.986 269 T HA 0.011 4.361 4.350 -0.000 0.000 0.264 269 T C -0.077 174.669 174.700 0.076 0.000 0.964 269 T CA -0.327 61.803 62.100 0.050 0.000 0.895 269 T CB 0.147 69.030 68.868 0.025 0.000 1.163 269 T HN 0.744 nan 8.240 nan 0.000 0.517 270 D N 1.025 121.473 120.400 0.081 0.000 2.304 270 D HA 0.264 4.904 4.640 -0.000 0.000 0.247 270 D C -1.861 174.492 176.300 0.087 0.000 1.089 270 D CA -1.706 52.337 54.000 0.071 0.000 0.910 270 D CB 1.094 41.929 40.800 0.059 0.000 1.199 270 D HN -0.036 nan 8.370 nan 0.000 0.426 271 P HA -0.146 nan 4.420 nan 0.000 0.222 271 P C 0.940 178.271 177.300 0.053 0.000 1.147 271 P CA 0.829 63.966 63.100 0.063 0.000 0.790 271 P CB 0.158 31.883 31.700 0.042 0.000 0.780 272 E N -0.446 119.780 120.200 0.044 0.000 2.106 272 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 272 E C 1.978 178.594 176.600 0.028 0.000 0.984 272 E CA 1.400 57.817 56.400 0.027 0.000 0.806 272 E CB -0.718 28.994 29.700 0.020 0.000 0.750 272 E HN 0.223 nan 8.360 nan 0.000 0.458 273 A N 0.884 123.738 122.820 0.057 0.000 1.935 273 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 273 A C 2.283 179.969 177.584 0.169 0.000 1.178 273 A CA 0.343 52.423 52.037 0.071 0.000 0.640 273 A CB -0.411 18.589 19.000 0.001 0.000 0.825 273 A HN 0.120 nan 8.150 nan 0.000 0.447 274 I N -0.193 120.511 120.570 0.224 0.000 2.208 274 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 274 I C 2.440 178.540 176.117 -0.028 0.000 1.097 274 I CA 1.584 62.974 61.300 0.149 0.000 1.363 274 I CB -0.289 37.806 38.000 0.158 0.000 1.051 274 I HN 0.294 nan 8.210 nan 0.000 0.413 275 K N 0.877 121.273 120.400 -0.008 0.000 2.062 275 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 275 K C 2.249 178.808 176.600 -0.069 0.000 1.051 275 K CA 1.290 57.553 56.287 -0.040 0.000 0.941 275 K CB -0.224 32.264 32.500 -0.021 0.000 0.719 275 K HN 0.264 nan 8.250 nan 0.000 0.440 276 A N 1.743 124.529 122.820 -0.058 0.000 2.131 276 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 276 A C 1.356 178.868 177.584 -0.120 0.000 1.158 276 A CA 1.366 53.358 52.037 -0.075 0.000 0.665 276 A CB -0.200 18.767 19.000 -0.056 0.000 0.795 276 A HN 0.264 nan 8.150 nan 0.000 0.460 277 N N -0.391 118.208 118.700 -0.169 0.000 2.203 277 N HA 0.109 4.849 4.740 -0.000 0.000 0.207 277 N C -0.917 174.433 175.510 -0.266 0.000 1.130 277 N CA 0.527 53.421 53.050 -0.260 0.000 0.861 277 N CB 0.371 38.580 38.487 -0.464 0.000 1.005 277 N HN 0.340 nan 8.380 nan 0.000 0.507 278 D N -0.065 120.217 120.400 -0.197 0.000 2.800 278 D HA -0.124 4.516 4.640 -0.000 0.000 0.232 278 D C -0.624 175.577 176.300 -0.166 0.000 1.137 278 D CA 0.557 54.461 54.000 -0.159 0.000 0.718 278 D CB -1.260 39.445 40.800 -0.158 0.000 1.084 278 D HN 0.034 nan 8.370 nan 0.000 0.432 279 V N -0.381 119.410 119.914 -0.205 0.000 3.096 279 V HA 0.393 4.513 4.120 -0.000 0.000 0.319 279 V C 1.333 177.381 176.094 -0.077 0.000 1.103 279 V CA -0.690 61.501 62.300 -0.182 0.000 1.016 279 V CB 1.887 33.497 31.823 -0.354 0.000 1.090 279 V HN -0.135 nan 8.190 nan 0.000 0.449 280 E N 0.974 121.153 120.200 -0.034 0.000 2.299 280 E HA 0.336 4.686 4.350 -0.000 0.000 0.193 280 E C 0.711 177.334 176.600 0.038 0.000 0.998 280 E CA 0.950 57.353 56.400 0.004 0.000 0.851 280 E CB 0.240 29.947 29.700 0.012 0.000 0.795 280 E HN 0.883 nan 8.360 nan 0.000 0.492 281 G N -0.130 108.712 108.800 0.070 0.000 2.588 281 G HA2 0.266 4.226 3.960 -0.000 0.000 0.281 281 G HA3 0.266 4.226 3.960 -0.000 0.000 0.281 281 G C -2.783 172.260 174.900 0.239 0.000 1.223 281 G CA -0.886 44.288 45.100 0.124 0.000 0.871 281 G HN -0.172 nan 8.290 nan 0.000 0.492 282 P HA 0.413 nan 4.420 nan 0.000 0.267 282 P C -1.227 176.254 177.300 0.300 0.000 1.200 282 P CA 0.415 63.666 63.100 0.252 0.000 0.772 282 P CB 0.556 32.361 31.700 0.175 0.000 0.855 283 F N -0.859 119.105 119.950 0.024 0.000 2.745 283 F HA 0.791 5.318 4.527 -0.000 0.000 0.316 283 F C -1.649 174.137 175.800 -0.024 0.000 1.155 283 F CA -1.774 56.124 58.000 -0.170 0.000 0.937 283 F CB 0.632 39.580 39.000 -0.088 0.000 1.361 283 F HN 0.436 nan 8.300 nan 0.000 0.472 284 A N 0.530 123.321 122.820 -0.047 0.000 2.320 284 A HA 0.703 5.023 4.320 -0.000 0.000 0.334 284 A C -1.111 176.566 177.584 0.156 0.000 1.147 284 A CA -0.554 51.481 52.037 -0.003 0.000 0.820 284 A CB 1.369 20.439 19.000 0.117 0.000 1.218 284 A HN 0.913 nan 8.150 nan 0.000 0.482 285 E N 1.573 121.831 120.200 0.096 0.000 2.272 285 E HA 0.655 5.005 4.350 -0.000 0.000 0.269 285 E C -1.564 175.101 176.600 0.108 0.000 0.877 285 E CA -0.453 56.087 56.400 0.233 0.000 0.755 285 E CB 1.295 31.247 29.700 0.419 0.000 1.192 285 E HN 0.679 nan 8.360 nan 0.000 0.422 286 M N 3.300 122.953 119.600 0.088 0.000 2.327 286 M HA 0.401 4.881 4.480 -0.000 0.000 0.298 286 M C -1.273 174.987 176.300 -0.067 0.000 1.065 286 M CA -1.043 54.274 55.300 0.028 0.000 0.916 286 M CB 2.311 34.934 32.600 0.038 0.000 1.630 286 M HN 0.218 nan 8.290 nan 0.000 0.442 287 V N 3.101 122.973 119.914 -0.070 0.000 2.495 287 V HA 0.615 4.735 4.120 -0.000 0.000 0.298 287 V C -1.369 174.803 176.094 0.130 0.000 1.031 287 V CA -0.568 61.627 62.300 -0.175 0.000 0.871 287 V CB 1.927 33.640 31.823 -0.183 0.000 0.988 287 V HN 0.713 nan 8.190 nan 0.000 0.432 288 F N 3.458 123.399 119.950 -0.015 0.000 2.689 288 F HA 0.537 5.064 4.527 -0.000 0.000 0.332 288 F C -0.753 175.133 175.800 0.143 0.000 1.209 288 F CA -0.782 57.259 58.000 0.069 0.000 1.028 288 F CB 1.499 40.553 39.000 0.091 0.000 1.291 288 F HN 0.507 nan 8.300 nan 0.000 0.500 289 D N 5.725 125.915 120.400 -0.351 0.000 2.229 289 D HA 0.625 5.265 4.640 -0.000 0.000 0.249 289 D C -1.006 174.982 176.300 -0.521 0.000 1.027 289 D CA -0.117 53.779 54.000 -0.173 0.000 0.923 289 D CB 2.419 43.340 40.800 0.201 0.000 1.174 289 D HN 0.330 nan 8.370 nan 0.000 0.443 290 L N 0.957 122.067 121.223 -0.189 0.000 2.408 290 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 290 L C -0.028 176.873 176.870 0.051 0.000 0.986 290 L CA -0.662 54.044 54.840 -0.223 0.000 0.820 290 L CB 1.856 43.773 42.059 -0.238 0.000 1.303 290 L HN 0.133 nan 8.230 nan 0.000 0.411 291 K N 3.081 123.493 120.400 0.020 0.000 2.235 291 K HA 0.717 5.037 4.320 -0.000 0.000 0.266 291 K C -1.105 175.529 176.600 0.057 0.000 0.980 291 K CA -0.487 55.850 56.287 0.084 0.000 0.849 291 K CB 0.942 33.448 32.500 0.009 0.000 1.098 291 K HN 0.554 nan 8.250 nan 0.000 0.445 292 L N 2.490 123.754 121.223 0.069 0.000 2.416 292 L HA 0.436 4.776 4.340 -0.000 0.000 0.262 292 L C 0.507 177.491 176.870 0.191 0.000 1.093 292 L CA -0.850 54.048 54.840 0.096 0.000 0.801 292 L CB 1.543 43.607 42.059 0.007 0.000 1.191 292 L HN 0.756 nan 8.230 nan 0.000 0.459 293 T N -1.593 113.077 114.554 0.193 0.000 2.918 293 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 293 T C -0.267 174.507 174.700 0.123 0.000 1.026 293 T CA -0.946 61.239 62.100 0.143 0.000 1.031 293 T CB 2.044 70.954 68.868 0.069 0.000 1.046 293 T HN 0.540 nan 8.240 nan 0.000 0.479 294 R N 1.292 121.784 120.500 -0.013 0.000 2.615 294 R HA 0.475 4.815 4.340 -0.000 0.000 0.270 294 R C 0.064 176.302 176.300 -0.104 0.000 1.081 294 R CA -0.719 55.263 56.100 -0.196 0.000 1.154 294 R CB 0.285 30.469 30.300 -0.193 0.000 1.063 294 R HN 0.672 nan 8.270 nan 0.000 0.519 295 L N 2.070 123.219 121.223 -0.124 0.000 2.482 295 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 295 L C -0.237 176.602 176.870 -0.052 0.000 1.228 295 L CA -0.300 54.501 54.840 -0.065 0.000 0.827 295 L CB 0.742 42.764 42.059 -0.062 0.000 1.099 295 L HN 0.376 nan 8.230 nan 0.000 0.494 296 V N 1.878 121.772 119.914 -0.034 0.000 2.304 296 V HA 0.113 4.233 4.120 -0.000 0.000 0.269 296 V C -0.257 175.821 176.094 -0.026 0.000 1.036 296 V CA -0.371 61.913 62.300 -0.028 0.000 0.840 296 V CB 0.518 32.328 31.823 -0.021 0.000 1.036 296 V HN 0.848 nan 8.190 nan 0.000 0.466 297 D N 4.430 124.813 120.400 -0.028 0.000 2.699 297 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 297 D C 1.318 177.603 176.300 -0.025 0.000 1.136 297 D CA 1.367 55.352 54.000 -0.024 0.000 0.668 297 D CB -1.042 39.747 40.800 -0.019 0.000 1.060 297 D HN 1.287 nan 8.370 nan 0.000 0.429 298 G N -1.956 106.825 108.800 -0.031 0.000 2.168 298 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 298 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 298 G C 0.290 175.176 174.900 -0.024 0.000 0.977 298 G CA 0.424 45.507 45.100 -0.028 0.000 0.659 298 G HN 0.634 nan 8.290 nan 0.000 0.533 299 V N 0.578 120.478 119.914 -0.024 0.000 2.540 299 V HA 0.533 4.653 4.120 -0.000 0.000 0.302 299 V C -0.522 175.560 176.094 -0.021 0.000 1.035 299 V CA -0.898 61.390 62.300 -0.021 0.000 0.873 299 V CB 2.005 33.816 31.823 -0.019 0.000 0.992 299 V HN 0.266 nan 8.190 nan 0.000 0.428 300 D N 3.047 123.435 120.400 -0.020 0.000 2.441 300 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 300 D C 1.098 177.387 176.300 -0.018 0.000 1.156 300 D CA -0.267 53.723 54.000 -0.018 0.000 0.896 300 D CB 0.524 41.312 40.800 -0.020 0.000 1.028 300 D HN 0.758 nan 8.370 nan 0.000 0.509 301 N N 2.069 120.759 118.700 -0.016 0.000 2.571 301 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 301 N C 0.703 176.204 175.510 -0.016 0.000 1.154 301 N CA 0.345 53.385 53.050 -0.016 0.000 0.907 301 N CB 0.131 38.609 38.487 -0.015 0.000 0.977 301 N HN 0.272 nan 8.380 nan 0.000 0.449 302 Q N -0.695 119.097 119.800 -0.014 0.000 2.103 302 Q HA 0.243 4.583 4.340 -0.000 0.000 0.219 302 Q C -0.491 175.501 176.000 -0.013 0.000 0.784 302 Q CA -0.463 55.334 55.803 -0.011 0.000 1.014 302 Q CB 0.178 28.914 28.738 -0.003 0.000 1.183 302 Q HN 0.138 nan 8.270 nan 0.000 0.469 303 V N 0.343 120.241 119.914 -0.027 0.000 2.843 303 V HA 0.304 4.424 4.120 -0.000 0.000 0.305 303 V C 0.330 176.402 176.094 -0.037 0.000 1.065 303 V CA -0.804 61.466 62.300 -0.049 0.000 1.116 303 V CB 1.092 32.874 31.823 -0.068 0.000 0.968 303 V HN 0.124 nan 8.190 nan 0.000 0.487 304 V N 2.847 122.737 119.914 -0.040 0.000 2.448 304 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 304 V C -0.443 175.634 176.094 -0.029 0.000 1.025 304 V CA -0.365 61.925 62.300 -0.017 0.000 0.859 304 V CB 1.670 33.504 31.823 0.018 0.000 0.988 304 V HN 1.056 nan 8.190 nan 0.000 0.431 305 D N 5.384 125.773 120.400 -0.019 0.000 2.412 305 D HA 0.523 5.163 4.640 -0.000 0.000 0.224 305 D C -0.016 176.285 176.300 0.001 0.000 1.093 305 D CA -0.477 53.512 54.000 -0.018 0.000 0.850 305 D CB 0.572 41.361 40.800 -0.019 0.000 1.046 305 D HN 0.669 nan 8.370 nan 0.000 0.507 306 R N 1.976 122.484 120.500 0.013 0.000 2.837 306 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 306 R C -2.800 173.520 176.300 0.034 0.000 0.993 306 R CA -2.098 54.017 56.100 0.025 0.000 0.931 306 R CB 0.207 30.529 30.300 0.037 0.000 1.206 306 R HN 0.084 nan 8.270 nan 0.000 0.474 307 P HA 0.106 nan 4.420 nan 0.000 0.263 307 P C -1.123 176.210 177.300 0.055 0.000 1.195 307 P CA -0.029 63.092 63.100 0.035 0.000 0.762 307 P CB 0.493 32.208 31.700 0.025 0.000 0.799 308 R N 2.233 122.773 120.500 0.067 0.000 2.621 308 R HA 0.427 4.767 4.340 -0.000 0.000 0.284 308 R C -0.906 175.426 176.300 0.052 0.000 0.998 308 R CA -1.295 54.865 56.100 0.099 0.000 0.895 308 R CB 1.567 31.991 30.300 0.207 0.000 1.195 308 R HN 0.309 nan 8.270 nan 0.000 0.450 309 L N 2.335 123.572 121.223 0.023 0.000 2.499 309 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 309 L C -0.652 176.151 176.870 -0.112 0.000 1.195 309 L CA 0.678 55.489 54.840 -0.050 0.000 0.882 309 L CB 0.752 42.765 42.059 -0.076 0.000 1.133 309 L HN 0.801 nan 8.230 nan 0.000 0.483 310 A N 5.430 128.199 122.820 -0.085 0.000 2.343 310 A HA 0.783 5.103 4.320 -0.000 0.000 0.308 310 A C -0.970 176.586 177.584 -0.048 0.000 1.092 310 A CA -0.520 51.481 52.037 -0.059 0.000 0.751 310 A CB 1.329 20.324 19.000 -0.008 0.000 1.203 310 A HN 0.585 nan 8.150 nan 0.000 0.452 311 V N 0.000 119.919 119.914 0.008 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.338 62.300 0.063 0.000 1.235 311 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556