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 3d38_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.734 174.990 -0.427 0.000 1.270 1 C CA 0.000 58.862 59.018 -0.261 0.000 1.963 1 C CB 0.000 27.646 27.740 -0.156 0.000 2.134 2 F N 3.215 123.137 119.950 -0.046 0.000 3.034 2 F HA 0.404 4.931 4.527 0.000 0.000 0.371 2 F C -0.367 175.385 175.800 -0.081 0.000 1.233 2 F CA -0.614 57.350 58.000 -0.061 0.000 1.134 2 F CB 0.781 39.754 39.000 -0.045 0.000 1.495 2 F HN 0.185 nan 8.300 nan 0.000 0.563 3 E N 4.757 124.974 120.200 0.029 0.000 2.417 3 E HA 0.140 4.490 4.350 0.000 0.000 0.261 3 E C -2.063 174.442 176.600 -0.159 0.000 1.000 3 E CA -1.365 54.937 56.400 -0.163 0.000 0.919 3 E CB 0.118 29.528 29.700 -0.482 0.000 0.955 3 E HN 0.206 nan 8.360 nan 0.000 0.455 4 P HA 0.212 nan 4.420 nan 0.000 0.277 4 P C -2.492 174.810 177.300 0.003 0.000 1.240 4 P CA -1.474 61.622 63.100 -0.006 0.000 0.798 4 P CB 0.191 31.925 31.700 0.057 0.000 0.979 5 P HA 0.298 nan 4.420 nan 0.000 0.276 5 P C -2.115 175.224 177.300 0.064 0.000 1.252 5 P CA -1.008 62.110 63.100 0.029 0.000 0.802 5 P CB -0.789 30.915 31.700 0.006 0.000 1.035 6 P HA 0.501 nan 4.420 nan 0.000 0.279 6 P C -1.359 175.995 177.300 0.092 0.000 1.276 6 P CA -0.629 62.506 63.100 0.059 0.000 0.801 6 P CB 0.708 32.436 31.700 0.047 0.000 1.127 7 A N 0.066 122.926 122.820 0.068 0.000 2.356 7 A HA 0.578 4.898 4.320 0.000 0.000 0.310 7 A C -0.209 177.414 177.584 0.066 0.000 1.075 7 A CA -0.523 51.562 52.037 0.080 0.000 0.746 7 A CB 0.598 19.626 19.000 0.046 0.000 1.221 7 A HN 0.455 nan 8.150 nan 0.000 0.443 8 T N 2.775 117.374 114.554 0.075 0.000 2.794 8 T HA 0.504 4.854 4.350 0.000 0.000 0.296 8 T C 0.424 175.157 174.700 0.055 0.000 0.949 8 T CA 0.158 62.294 62.100 0.060 0.000 1.101 8 T CB 0.300 69.206 68.868 0.062 0.000 0.905 8 T HN 0.825 nan 8.240 nan 0.000 0.516 9 T N 0.116 114.697 114.554 0.046 0.000 2.856 9 T HA 0.759 5.109 4.350 0.000 0.000 0.283 9 T C 0.002 174.730 174.700 0.047 0.000 1.008 9 T CA -1.028 61.098 62.100 0.044 0.000 0.997 9 T CB 1.695 70.582 68.868 0.032 0.000 0.992 9 T HN 0.632 nan 8.240 nan 0.000 0.454 10 T N -0.440 114.148 114.554 0.057 0.000 2.916 10 T HA 0.575 4.925 4.350 0.000 0.000 0.292 10 T C -0.861 173.872 174.700 0.056 0.000 1.055 10 T CA -0.955 61.183 62.100 0.062 0.000 1.009 10 T CB 2.056 70.977 68.868 0.088 0.000 1.118 10 T HN 0.804 nan 8.240 nan 0.000 0.497 11 Q N 0.967 120.793 119.800 0.045 0.000 2.325 11 Q HA 0.450 4.790 4.340 0.000 0.000 0.262 11 Q C 0.356 176.377 176.000 0.035 0.000 0.968 11 Q CA -0.605 55.217 55.803 0.031 0.000 0.877 11 Q CB 1.153 29.898 28.738 0.011 0.000 1.253 11 Q HN 0.990 nan 8.270 nan 0.000 0.448 12 T N -0.105 114.469 114.554 0.034 0.000 3.044 12 T HA 0.429 4.779 4.350 0.000 0.000 0.260 12 T C 0.482 175.189 174.700 0.012 0.000 1.019 12 T CA 0.155 62.263 62.100 0.013 0.000 0.921 12 T CB 0.709 69.576 68.868 -0.001 0.000 1.053 12 T HN 0.490 nan 8.240 nan 0.000 0.533 13 G N 0.568 109.386 108.800 0.030 0.000 2.798 13 G HA2 0.565 4.525 3.960 0.000 0.000 0.286 13 G HA3 0.565 4.525 3.960 0.000 0.000 0.286 13 G C -1.359 173.604 174.900 0.106 0.000 1.389 13 G CA -1.117 44.018 45.100 0.058 0.000 0.894 13 G HN 0.160 nan 8.290 nan 0.000 0.488 14 F N 1.833 121.772 119.950 -0.018 0.000 2.595 14 F HA 0.285 4.812 4.527 0.000 0.000 0.359 14 F C 1.715 177.508 175.800 -0.011 0.000 1.147 14 F CA -0.944 57.047 58.000 -0.014 0.000 1.341 14 F CB 0.565 39.555 39.000 -0.017 0.000 1.104 14 F HN 0.583 nan 8.300 nan 0.000 0.603 15 R N 3.242 123.230 120.500 -0.854 0.000 2.537 15 R HA 0.348 4.688 4.340 0.000 0.000 0.281 15 R C 0.696 176.656 176.300 -0.566 0.000 0.988 15 R CA 0.546 56.253 56.100 -0.654 0.000 1.077 15 R CB -0.645 29.278 30.300 -0.628 0.000 0.932 15 R HN 1.203 nan 8.270 nan 0.000 0.409 16 G N 2.178 110.817 108.800 -0.268 0.000 2.159 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 16 G C 0.363 175.212 174.900 -0.084 0.000 0.986 16 G CA 0.081 45.085 45.100 -0.160 0.000 0.651 16 G HN 0.555 nan 8.290 nan 0.000 0.523 17 L N 0.450 121.632 121.223 -0.069 0.000 2.640 17 L HA 0.382 4.722 4.340 0.000 0.000 0.230 17 L C 1.797 178.654 176.870 -0.022 0.000 1.123 17 L CA 0.677 55.503 54.840 -0.025 0.000 0.900 17 L CB 0.349 42.413 42.059 0.008 0.000 1.146 17 L HN 0.510 nan 8.230 nan 0.000 0.484 18 S N 1.065 116.749 115.700 -0.028 0.000 3.614 18 S HA -0.210 4.260 4.470 0.000 0.000 0.360 18 S C 0.266 174.869 174.600 0.006 0.000 1.023 18 S CA 0.569 58.762 58.200 -0.012 0.000 1.114 18 S CB -0.914 62.280 63.200 -0.011 0.000 0.907 18 S HN 0.351 nan 8.310 nan 0.000 0.470 19 M N 0.926 120.532 119.600 0.009 0.000 2.264 19 M HA 0.619 5.099 4.480 0.000 0.000 0.352 19 M C 0.685 177.011 176.300 0.043 0.000 1.173 19 M CA 0.543 55.861 55.300 0.030 0.000 1.075 19 M CB 1.849 34.464 32.600 0.025 0.000 1.621 19 M HN 0.586 nan 8.290 nan 0.000 0.457 20 G N 1.957 110.801 108.800 0.074 0.000 2.347 20 G HA2 0.039 3.999 3.960 0.000 0.000 0.321 20 G HA3 0.039 3.999 3.960 0.000 0.000 0.321 20 G C -1.742 173.224 174.900 0.110 0.000 1.412 20 G CA -1.082 44.075 45.100 0.095 0.000 0.990 20 G HN 0.639 nan 8.290 nan 0.000 0.637 21 E N -1.182 119.094 120.200 0.126 0.000 2.373 21 E HA 0.501 4.851 4.350 0.000 0.000 0.263 21 E C -0.453 176.183 176.600 0.060 0.000 1.073 21 E CA -0.505 55.950 56.400 0.092 0.000 0.894 21 E CB 2.138 31.887 29.700 0.082 0.000 1.008 21 E HN 0.329 nan 8.360 nan 0.000 0.420 22 V N 4.127 124.066 119.914 0.042 0.000 2.482 22 V HA 0.347 4.467 4.120 0.000 0.000 0.295 22 V C -0.608 175.509 176.094 0.039 0.000 1.026 22 V CA -0.540 61.783 62.300 0.039 0.000 0.856 22 V CB 0.881 32.723 31.823 0.031 0.000 1.001 22 V HN 0.475 nan 8.190 nan 0.000 0.424 23 L N 3.495 124.752 121.223 0.057 0.000 2.370 23 L HA 0.610 4.950 4.340 0.000 0.000 0.266 23 L C -0.813 176.140 176.870 0.138 0.000 1.002 23 L CA -0.926 53.961 54.840 0.078 0.000 0.818 23 L CB 2.359 44.459 42.059 0.068 0.000 1.325 23 L HN 0.589 nan 8.230 nan 0.000 0.418 24 H N 3.156 122.240 119.070 0.023 0.000 2.690 24 H HA 0.312 4.868 4.556 0.000 0.000 0.289 24 H C -2.148 173.198 175.328 0.032 0.000 1.089 24 H CA -2.469 53.594 56.048 0.026 0.000 1.299 24 H CB 1.345 31.120 29.762 0.022 0.000 1.405 24 H HN 0.210 nan 8.280 nan 0.000 0.463 25 P HA -0.284 nan 4.420 nan 0.000 0.217 25 P C 1.240 178.414 177.300 -0.210 0.000 1.158 25 P CA 2.540 65.594 63.100 -0.077 0.000 0.887 25 P CB 0.126 31.806 31.700 -0.034 0.000 0.792 26 A N -0.864 121.654 122.820 -0.503 0.000 1.884 26 A HA -0.270 4.050 4.320 0.000 0.000 0.219 26 A C 2.254 179.704 177.584 -0.224 0.000 1.197 26 A CA 3.088 54.881 52.037 -0.407 0.000 0.637 26 A CB -1.990 16.673 19.000 -0.561 0.000 0.827 26 A HN 0.252 nan 8.150 nan 0.000 0.450 27 T N -0.456 113.977 114.554 -0.202 0.000 2.867 27 T HA -0.063 4.287 4.350 0.000 0.000 0.268 27 T C 1.823 176.541 174.700 0.030 0.000 1.057 27 T CA 1.381 63.470 62.100 -0.019 0.000 1.136 27 T CB -0.442 68.464 68.868 0.064 0.000 0.874 27 T HN 0.198 nan 8.240 nan 0.000 0.466 28 V N 1.600 121.532 119.914 0.031 0.000 2.244 28 V HA -0.142 3.979 4.120 0.000 0.000 0.244 28 V C 2.561 178.692 176.094 0.061 0.000 1.042 28 V CA 1.505 63.872 62.300 0.112 0.000 1.006 28 V CB -0.603 31.287 31.823 0.112 0.000 0.641 28 V HN 0.383 nan 8.190 nan 0.000 0.446 29 K N 0.449 120.837 120.400 -0.020 0.000 2.074 29 K HA -0.261 4.059 4.320 0.000 0.000 0.209 29 K C 2.173 178.746 176.600 -0.045 0.000 1.048 29 K CA 1.855 58.106 56.287 -0.061 0.000 0.926 29 K CB -0.400 32.062 32.500 -0.063 0.000 0.713 29 K HN 0.442 nan 8.250 nan 0.000 0.444 30 A N 1.108 123.919 122.820 -0.016 0.000 1.978 30 A HA -0.177 4.144 4.320 0.000 0.000 0.220 30 A C 1.823 179.430 177.584 0.040 0.000 1.170 30 A CA 1.648 53.689 52.037 0.007 0.000 0.636 30 A CB -0.228 18.780 19.000 0.013 0.000 0.810 30 A HN 0.332 nan 8.150 nan 0.000 0.448 31 K N -0.763 119.689 120.400 0.086 0.000 2.262 31 K HA 0.050 4.370 4.320 0.000 0.000 0.200 31 K C 1.892 178.578 176.600 0.143 0.000 1.049 31 K CA 0.727 57.121 56.287 0.178 0.000 0.979 31 K CB -0.009 32.670 32.500 0.299 0.000 0.773 31 K HN 0.345 nan 8.250 nan 0.000 0.474 32 K N 1.211 121.540 120.400 -0.118 0.000 2.147 32 K HA -0.153 4.167 4.320 0.000 0.000 0.205 32 K C 1.710 178.187 176.600 -0.205 0.000 1.049 32 K CA 1.338 57.321 56.287 -0.505 0.000 0.936 32 K CB 0.143 32.295 32.500 -0.580 0.000 0.722 32 K HN 0.190 nan 8.250 nan 0.000 0.446 33 E N -0.042 120.108 120.200 -0.084 0.000 2.051 33 E HA -0.098 4.253 4.350 0.000 0.000 0.189 33 E C 2.055 178.671 176.600 0.027 0.000 0.979 33 E CA 0.373 56.757 56.400 -0.026 0.000 0.803 33 E CB 0.058 29.749 29.700 -0.016 0.000 0.761 33 E HN 0.133 nan 8.360 nan 0.000 0.451 34 R N 1.102 121.631 120.500 0.050 0.000 2.105 34 R HA -0.188 4.152 4.340 0.000 0.000 0.239 34 R C 0.710 177.077 176.300 0.111 0.000 1.135 34 R CA 1.665 57.813 56.100 0.081 0.000 0.967 34 R CB -0.018 30.334 30.300 0.087 0.000 0.861 34 R HN 0.078 nan 8.270 nan 0.000 0.442 35 D N -0.582 119.892 120.400 0.123 0.000 2.349 35 D HA 0.064 4.704 4.640 0.000 0.000 0.215 35 D C 1.103 177.512 176.300 0.182 0.000 1.016 35 D CA 0.675 54.781 54.000 0.176 0.000 0.870 35 D CB 0.474 41.459 40.800 0.308 0.000 0.917 35 D HN 0.323 nan 8.370 nan 0.000 0.524 36 A N 0.085 122.970 122.820 0.108 0.000 2.169 36 A HA -0.054 4.266 4.320 0.000 0.000 0.212 36 A C 1.695 179.367 177.584 0.147 0.000 1.153 36 A CA 0.385 52.481 52.037 0.099 0.000 0.756 36 A CB -0.185 18.828 19.000 0.021 0.000 0.813 36 A HN 0.126 nan 8.150 nan 0.000 0.471 37 Q N -0.925 118.982 119.800 0.179 0.000 2.431 37 Q HA 0.002 4.342 4.340 0.000 0.000 0.210 37 Q C -0.549 175.581 176.000 0.217 0.000 0.958 37 Q CA -0.313 55.598 55.803 0.179 0.000 0.957 37 Q CB -0.172 28.673 28.738 0.178 0.000 1.007 37 Q HN 0.614 nan 8.270 nan 0.000 0.511 38 Y N 2.852 123.221 120.300 0.115 0.000 2.713 38 Y HA 0.059 4.609 4.550 0.000 0.000 0.341 38 Y C -2.114 173.725 175.900 -0.101 0.000 1.167 38 Y CA -3.202 54.849 58.100 -0.083 0.000 1.503 38 Y CB 0.054 38.584 38.460 0.116 0.000 1.199 38 Y HN 0.084 nan 8.280 nan 0.000 0.525 39 P HA 0.056 nan 4.420 nan 0.000 0.265 39 P C -2.482 174.835 177.300 0.029 0.000 1.193 39 P CA -0.740 62.400 63.100 0.067 0.000 0.765 39 P CB 0.015 31.765 31.700 0.082 0.000 0.823 40 P HA 0.082 nan 4.420 nan 0.000 0.270 40 P C -0.601 176.727 177.300 0.045 0.000 1.223 40 P CA -0.196 62.893 63.100 -0.018 0.000 0.785 40 P CB 0.465 32.158 31.700 -0.011 0.000 0.923 41 A N 2.758 125.606 122.820 0.047 0.000 2.462 41 A HA 0.261 4.581 4.320 0.000 0.000 0.243 41 A C 0.554 178.154 177.584 0.026 0.000 1.076 41 A CA -0.406 51.702 52.037 0.120 0.000 0.773 41 A CB -0.708 18.280 19.000 -0.019 0.000 1.010 41 A HN 0.518 nan 8.150 nan 0.000 0.493 42 L N 1.512 122.768 121.223 0.055 0.000 2.506 42 L HA 0.249 4.589 4.340 0.000 0.000 0.281 42 L C 1.246 178.079 176.870 -0.060 0.000 1.228 42 L CA -0.023 54.815 54.840 -0.003 0.000 0.850 42 L CB 0.096 42.167 42.059 0.019 0.000 1.110 42 L HN 0.826 nan 8.230 nan 0.000 0.496 43 A N 2.366 125.161 122.820 -0.042 0.000 2.531 43 A HA 0.442 4.762 4.320 0.000 0.000 0.236 43 A C 0.447 177.995 177.584 -0.059 0.000 1.062 43 A CA -0.026 51.983 52.037 -0.048 0.000 0.760 43 A CB 0.054 19.037 19.000 -0.029 0.000 0.995 43 A HN 0.827 nan 8.150 nan 0.000 0.501 44 A N 2.104 124.885 122.820 -0.066 0.000 2.451 44 A HA 0.484 4.804 4.320 0.000 0.000 0.266 44 A C 0.335 177.897 177.584 -0.036 0.000 1.119 44 A CA 0.052 52.048 52.037 -0.068 0.000 0.786 44 A CB -0.566 18.393 19.000 -0.069 0.000 1.061 44 A HN 1.869 nan 8.150 nan 0.000 0.503 45 V N 1.700 121.599 119.914 -0.024 0.000 2.383 45 V HA 0.405 4.525 4.120 0.000 0.000 0.275 45 V C 0.349 176.446 176.094 0.005 0.000 1.036 45 V CA -1.104 61.195 62.300 -0.003 0.000 0.889 45 V CB 0.722 32.552 31.823 0.012 0.000 0.985 45 V HN 0.846 nan 8.190 nan 0.000 0.459 46 K N 3.075 123.479 120.400 0.006 0.000 2.276 46 K HA 0.502 4.822 4.320 0.000 0.000 0.259 46 K C 0.520 177.132 176.600 0.019 0.000 1.001 46 K CA 0.154 56.446 56.287 0.009 0.000 0.927 46 K CB 1.135 33.638 32.500 0.005 0.000 0.969 46 K HN 1.019 nan 8.250 nan 0.000 0.490 47 A N 3.834 126.666 122.820 0.020 0.000 2.666 47 A HA 0.125 4.445 4.320 0.000 0.000 0.301 47 A C -0.733 176.866 177.584 0.025 0.000 1.470 47 A CA 0.177 52.231 52.037 0.029 0.000 1.159 47 A CB -0.256 18.761 19.000 0.028 0.000 1.116 47 A HN 0.685 nan 8.150 nan 0.000 0.548 48 E N 0.781 120.998 120.200 0.028 0.000 2.292 48 E HA 0.631 4.981 4.350 0.000 0.000 0.272 48 E C 0.165 176.777 176.600 0.020 0.000 0.881 48 E CA 0.149 56.561 56.400 0.020 0.000 0.754 48 E CB 2.144 31.853 29.700 0.014 0.000 1.201 48 E HN 1.278 nan 8.360 nan 0.000 0.425 49 G N 2.553 111.359 108.800 0.011 0.000 2.483 49 G HA2 -0.070 3.890 3.960 0.000 0.000 0.521 49 G HA3 -0.070 3.890 3.960 0.000 0.000 0.521 49 G C -2.855 172.047 174.900 0.004 0.000 1.278 49 G CA -1.128 43.973 45.100 0.002 0.000 0.965 49 G HN 0.444 nan 8.290 nan 0.000 0.504 50 P HA 0.562 nan 4.420 nan 0.000 0.290 50 P C -2.672 174.631 177.300 0.004 0.000 1.275 50 P CA -1.665 61.430 63.100 -0.008 0.000 0.841 50 P CB 0.639 32.321 31.700 -0.029 0.000 1.042 51 P HA -0.114 nan 4.420 nan 0.000 0.259 51 P C 1.177 178.494 177.300 0.029 0.000 1.163 51 P CA 0.299 63.424 63.100 0.042 0.000 0.760 51 P CB 0.155 31.879 31.700 0.041 0.000 0.762 52 V N 1.289 121.239 119.914 0.061 0.000 3.383 52 V HA -0.140 3.980 4.120 0.000 0.000 0.272 52 V C 1.413 177.541 176.094 0.058 0.000 1.181 52 V CA 1.613 63.947 62.300 0.058 0.000 1.171 52 V CB -1.525 30.378 31.823 0.134 0.000 0.800 52 V HN 0.528 nan 8.190 nan 0.000 0.515 53 S N -0.155 115.575 115.700 0.051 0.000 2.603 53 S HA -0.025 4.445 4.470 0.000 0.000 0.229 53 S C 1.497 176.112 174.600 0.025 0.000 0.972 53 S CA 0.952 59.183 58.200 0.051 0.000 0.935 53 S CB -0.128 63.105 63.200 0.055 0.000 0.769 53 S HN 0.776 nan 8.310 nan 0.000 0.536 54 Q N 0.132 119.929 119.800 -0.005 0.000 2.534 54 Q HA 0.304 4.644 4.340 0.000 0.000 0.252 54 Q C 1.783 177.735 176.000 -0.080 0.000 0.850 54 Q CA 0.310 56.096 55.803 -0.029 0.000 0.974 54 Q CB -0.039 28.680 28.738 -0.031 0.000 1.205 54 Q HN 0.380 nan 8.270 nan 0.000 0.593 55 V N 0.331 120.158 119.914 -0.145 0.000 2.913 55 V HA -0.083 4.037 4.120 0.000 0.000 0.260 55 V C 0.001 175.788 176.094 -0.512 0.000 1.098 55 V CA 1.269 63.377 62.300 -0.321 0.000 1.121 55 V CB -0.593 30.994 31.823 -0.393 0.000 0.714 55 V HN 0.181 nan 8.190 nan 0.000 0.487 56 Y N -0.854 119.370 120.300 -0.125 0.000 2.570 56 Y HA 0.445 4.995 4.550 0.000 0.000 0.345 56 Y C 1.221 177.074 175.900 -0.078 0.000 1.014 56 Y CA -1.396 56.624 58.100 -0.134 0.000 1.063 56 Y CB 1.519 39.833 38.460 -0.243 0.000 1.272 56 Y HN -0.282 nan 8.280 nan 0.000 0.477 57 K N 0.228 120.705 120.400 0.128 0.000 2.044 57 K HA -0.053 4.267 4.320 0.000 0.000 0.204 57 K C 0.357 177.002 176.600 0.076 0.000 1.049 57 K CA 1.307 57.635 56.287 0.068 0.000 0.945 57 K CB 0.087 32.614 32.500 0.045 0.000 0.724 57 K HN 0.398 nan 8.250 nan 0.000 0.440 58 N N 0.885 119.644 118.700 0.098 0.000 2.480 58 N HA 0.070 4.810 4.740 0.000 0.000 0.281 58 N C -1.452 174.159 175.510 0.168 0.000 1.381 58 N CA -0.109 53.014 53.050 0.121 0.000 0.903 58 N CB 0.722 39.278 38.487 0.115 0.000 1.274 58 N HN -0.199 nan 8.380 nan 0.000 0.505 59 V N 1.954 121.947 119.914 0.132 0.000 2.221 59 V HA 0.187 4.307 4.120 0.000 0.000 0.258 59 V C 1.396 177.575 176.094 0.142 0.000 1.179 59 V CA -0.329 62.060 62.300 0.148 0.000 1.022 59 V CB 0.619 32.488 31.823 0.078 0.000 1.228 59 V HN 0.276 nan 8.190 nan 0.000 0.487 60 K N 1.920 122.404 120.400 0.139 0.000 1.984 60 K HA -0.078 4.242 4.320 0.000 0.000 0.209 60 K C 1.731 178.396 176.600 0.109 0.000 1.046 60 K CA 1.252 57.606 56.287 0.112 0.000 0.934 60 K CB 0.082 32.644 32.500 0.103 0.000 0.717 60 K HN 0.515 nan 8.250 nan 0.000 0.438 61 V N 0.998 120.979 119.914 0.112 0.000 2.426 61 V HA -0.082 4.038 4.120 0.000 0.000 0.242 61 V C 1.913 178.079 176.094 0.120 0.000 1.036 61 V CA 0.983 63.344 62.300 0.101 0.000 1.044 61 V CB -0.175 31.695 31.823 0.079 0.000 0.688 61 V HN 0.173 nan 8.190 nan 0.000 0.462 62 L N 1.348 122.667 121.223 0.160 0.000 2.645 62 L HA 0.239 4.579 4.340 0.000 0.000 0.234 62 L C 2.127 179.149 176.870 0.255 0.000 1.165 62 L CA 0.503 55.456 54.840 0.189 0.000 0.944 62 L CB -0.537 41.612 42.059 0.149 0.000 1.149 62 L HN 0.379 nan 8.230 nan 0.000 0.446 63 G N -0.340 108.577 108.800 0.195 0.000 2.653 63 G HA2 -0.206 3.754 3.960 0.000 0.000 0.212 63 G HA3 -0.206 3.754 3.960 0.000 0.000 0.212 63 G C 1.192 176.175 174.900 0.138 0.000 1.138 63 G CA 0.289 45.487 45.100 0.164 0.000 0.782 63 G HN 0.366 nan 8.290 nan 0.000 0.535 64 N N -0.352 118.431 118.700 0.139 0.000 2.373 64 N HA 0.150 4.890 4.740 0.000 0.000 0.181 64 N C 0.642 176.222 175.510 0.117 0.000 1.082 64 N CA 0.040 53.155 53.050 0.108 0.000 0.885 64 N CB 0.352 38.893 38.487 0.091 0.000 0.977 64 N HN 0.269 nan 8.380 nan 0.000 0.462 65 L N 0.495 121.817 121.223 0.165 0.000 2.379 65 L HA 0.314 4.654 4.340 0.000 0.000 0.269 65 L C 1.260 178.235 176.870 0.175 0.000 1.084 65 L CA -0.792 54.150 54.840 0.170 0.000 0.802 65 L CB 0.894 43.082 42.059 0.215 0.000 1.175 65 L HN 0.018 nan 8.230 nan 0.000 0.448 66 T N -2.643 111.995 114.554 0.140 0.000 2.701 66 T HA -0.019 4.331 4.350 0.000 0.000 0.303 66 T C 0.944 175.756 174.700 0.187 0.000 1.030 66 T CA 0.001 62.174 62.100 0.122 0.000 1.010 66 T CB 0.781 69.698 68.868 0.081 0.000 1.007 66 T HN 0.829 nan 8.240 nan 0.000 0.532 67 E N 0.356 120.649 120.200 0.155 0.000 2.150 67 E HA -0.071 4.280 4.350 0.000 0.000 0.193 67 E C 2.291 179.019 176.600 0.214 0.000 0.985 67 E CA 0.881 57.419 56.400 0.229 0.000 0.814 67 E CB -0.636 29.147 29.700 0.138 0.000 0.752 67 E HN 0.793 nan 8.360 nan 0.000 0.466 68 A N 1.323 124.224 122.820 0.136 0.000 1.883 68 A HA -0.258 4.062 4.320 0.000 0.000 0.217 68 A C 1.947 179.600 177.584 0.116 0.000 1.186 68 A CA 1.881 53.981 52.037 0.105 0.000 0.624 68 A CB -0.541 18.498 19.000 0.065 0.000 0.822 68 A HN 0.387 nan 8.150 nan 0.000 0.444 69 E N -1.482 118.795 120.200 0.130 0.000 2.028 69 E HA -0.123 4.227 4.350 0.000 0.000 0.190 69 E C 1.830 178.521 176.600 0.151 0.000 0.984 69 E CA 1.154 57.625 56.400 0.118 0.000 0.800 69 E CB -0.331 29.436 29.700 0.112 0.000 0.758 69 E HN 0.661 nan 8.360 nan 0.000 0.448 70 F N 1.607 121.596 119.950 0.065 0.000 2.154 70 F HA -0.227 4.300 4.527 0.000 0.000 0.301 70 F C 1.901 177.707 175.800 0.010 0.000 1.087 70 F CA 1.219 59.244 58.000 0.042 0.000 1.274 70 F CB 0.070 39.103 39.000 0.056 0.000 1.009 70 F HN -0.058 nan 8.300 nan 0.000 0.485 71 L N -0.242 121.150 121.223 0.281 0.000 2.072 71 L HA -0.160 4.180 4.340 0.000 0.000 0.205 71 L C 2.664 179.545 176.870 0.019 0.000 1.079 71 L CA 1.314 56.247 54.840 0.156 0.000 0.752 71 L CB -0.628 41.532 42.059 0.167 0.000 0.906 71 L HN 0.081 nan 8.230 nan 0.000 0.436 72 R N -0.195 120.323 120.500 0.029 0.000 2.091 72 R HA -0.183 4.157 4.340 0.000 0.000 0.238 72 R C 2.152 178.441 176.300 -0.018 0.000 1.136 72 R CA 2.144 58.251 56.100 0.011 0.000 0.959 72 R CB -0.300 30.018 30.300 0.031 0.000 0.856 72 R HN 0.224 nan 8.270 nan 0.000 0.437 73 T N 0.993 115.514 114.554 -0.054 0.000 2.759 73 T HA -0.132 4.218 4.350 0.000 0.000 0.269 73 T C 1.721 176.241 174.700 -0.300 0.000 1.042 73 T CA 1.405 63.417 62.100 -0.147 0.000 1.140 73 T CB -0.049 68.702 68.868 -0.195 0.000 0.864 73 T HN 0.196 nan 8.240 nan 0.000 0.455 74 M N 1.104 120.526 119.600 -0.298 0.000 2.394 74 M HA -0.015 4.465 4.480 0.000 0.000 0.264 74 M C 2.353 178.538 176.300 -0.192 0.000 1.073 74 M CA 1.146 56.300 55.300 -0.243 0.000 1.111 74 M CB -1.317 31.186 32.600 -0.161 0.000 1.401 74 M HN 0.258 nan 8.290 nan 0.000 0.448 75 T N 0.928 115.378 114.554 -0.174 0.000 2.812 75 T HA 0.001 4.351 4.350 0.000 0.000 0.264 75 T C 1.959 176.470 174.700 -0.316 0.000 1.042 75 T CA 1.464 63.463 62.100 -0.168 0.000 1.140 75 T CB -0.188 68.619 68.868 -0.101 0.000 0.870 75 T HN 0.448 nan 8.240 nan 0.000 0.445 76 A N 1.708 124.241 122.820 -0.478 0.000 1.841 76 A HA 0.029 4.349 4.320 0.000 0.000 0.214 76 A C 2.262 179.086 177.584 -1.268 0.000 1.195 76 A CA 1.055 52.471 52.037 -1.035 0.000 0.611 76 A CB -0.915 17.240 19.000 -1.407 0.000 0.835 76 A HN 0.474 nan 8.150 nan 0.000 0.443 77 I N 0.213 120.267 120.570 -0.859 0.000 2.290 77 I HA -0.328 3.842 4.170 0.000 0.000 0.253 77 I C 2.381 178.324 176.117 -0.291 0.000 1.112 77 I CA 1.975 63.014 61.300 -0.435 0.000 1.377 77 I CB -0.882 36.964 38.000 -0.256 0.000 1.060 77 I HN 0.337 nan 8.210 nan 0.000 0.428 78 T N -0.197 114.172 114.554 -0.308 0.000 2.770 78 T HA -0.114 4.236 4.350 0.000 0.000 0.258 78 T C 1.706 176.309 174.700 -0.163 0.000 1.039 78 T CA 1.043 63.036 62.100 -0.178 0.000 1.143 78 T CB -0.212 68.577 68.868 -0.131 0.000 0.866 78 T HN 0.395 nan 8.240 nan 0.000 0.428 79 E N 0.209 120.254 120.200 -0.259 0.000 2.130 79 E HA -0.163 4.188 4.350 0.000 0.000 0.196 79 E C 2.022 178.635 176.600 0.022 0.000 0.998 79 E CA 1.239 57.541 56.400 -0.164 0.000 0.806 79 E CB -0.080 29.475 29.700 -0.242 0.000 0.738 79 E HN 0.555 nan 8.360 nan 0.000 0.459 80 W N -0.342 120.935 121.300 -0.039 0.000 2.441 80 W HA -0.000 4.660 4.660 0.000 0.000 0.302 80 W C 2.101 178.658 176.519 0.064 0.000 1.191 80 W CA 0.379 57.758 57.345 0.058 0.000 1.327 80 W CB -0.898 28.596 29.460 0.057 0.000 1.128 80 W HN -0.056 nan 8.180 nan 0.000 0.522 81 V N -0.013 119.991 119.914 0.151 0.000 3.085 81 V HA 0.044 4.164 4.120 0.000 0.000 0.245 81 V C 0.610 176.647 176.094 -0.095 0.000 1.114 81 V CA 1.392 63.661 62.300 -0.052 0.000 1.108 81 V CB -0.319 31.377 31.823 -0.212 0.000 0.798 81 V HN 0.148 nan 8.190 nan 0.000 0.471 82 S N -0.293 115.353 115.700 -0.090 0.000 2.488 82 S HA 0.325 4.795 4.470 0.000 0.000 0.151 82 S C -2.155 172.387 174.600 -0.097 0.000 1.401 82 S CA -0.722 57.375 58.200 -0.172 0.000 1.221 82 S CB 1.432 64.410 63.200 -0.371 0.000 1.407 82 S HN 0.232 nan 8.310 nan 0.000 0.406 83 P HA 0.024 nan 4.420 nan 0.000 0.241 83 P C 0.883 178.158 177.300 -0.042 0.000 1.191 83 P CA 0.557 63.633 63.100 -0.040 0.000 0.771 83 P CB 0.230 31.924 31.700 -0.010 0.000 0.929 84 Q N -0.087 119.675 119.800 -0.064 0.000 2.204 84 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 84 Q C 1.588 177.549 176.000 -0.065 0.000 0.946 84 Q CA 0.964 56.731 55.803 -0.060 0.000 0.859 84 Q CB 0.002 28.697 28.738 -0.072 0.000 0.946 84 Q HN 0.160 nan 8.270 nan 0.000 0.474 85 E N 0.119 120.256 120.200 -0.104 0.000 2.474 85 E HA 0.127 4.477 4.350 0.000 0.000 0.195 85 E C 0.488 177.089 176.600 0.003 0.000 1.039 85 E CA 0.548 56.905 56.400 -0.072 0.000 0.881 85 E CB 0.111 29.699 29.700 -0.187 0.000 0.970 85 E HN 0.374 nan 8.360 nan 0.000 0.486 86 G N -0.500 108.297 108.800 -0.005 0.000 2.569 86 G HA2 -0.361 3.599 3.960 0.000 0.000 0.259 86 G HA3 -0.361 3.599 3.960 0.000 0.000 0.259 86 G C 1.110 176.040 174.900 0.050 0.000 1.263 86 G CA -0.110 45.002 45.100 0.021 0.000 0.928 86 G HN 0.299 nan 8.290 nan 0.000 0.572 87 C N -0.054 119.293 119.300 0.078 0.000 2.504 87 C HA 0.234 4.694 4.460 0.000 0.000 0.279 87 C C 3.183 178.261 174.990 0.148 0.000 1.358 87 C CA 1.970 61.064 59.018 0.128 0.000 1.747 87 C CB -1.220 26.640 27.740 0.199 0.000 2.037 87 C HN 1.278 nan 8.230 nan 0.000 0.503 88 T N -1.488 113.146 114.554 0.133 0.000 3.139 88 T HA -0.210 4.140 4.350 0.000 0.000 0.267 88 T C 1.388 176.151 174.700 0.104 0.000 1.164 88 T CA 0.971 63.145 62.100 0.123 0.000 1.075 88 T CB -0.734 68.189 68.868 0.092 0.000 0.904 88 T HN 0.579 nan 8.240 nan 0.000 0.540 89 Y N 0.994 121.274 120.300 -0.034 0.000 2.181 89 Y HA -0.047 4.504 4.550 0.000 0.000 0.288 89 Y C 2.338 178.161 175.900 -0.127 0.000 1.146 89 Y CA 0.585 58.638 58.100 -0.078 0.000 1.164 89 Y CB -0.604 37.800 38.460 -0.094 0.000 0.982 89 Y HN 0.438 nan 8.280 nan 0.000 0.515 90 C N -1.413 117.705 119.300 -0.303 0.000 2.535 90 C HA 0.204 4.664 4.460 0.000 0.000 0.310 90 C C 0.981 175.858 174.990 -0.188 0.000 1.344 90 C CA -0.424 58.356 59.018 -0.397 0.000 1.831 90 C CB -0.903 26.577 27.740 -0.432 0.000 2.284 90 C HN 0.338 nan 8.230 nan 0.000 0.523 91 H N 1.353 120.442 119.070 0.033 0.000 2.509 91 H HA 0.377 4.933 4.556 0.000 0.000 0.360 91 H C -0.882 174.437 175.328 -0.015 0.000 1.398 91 H CA 0.444 56.513 56.048 0.036 0.000 1.429 91 H CB 0.294 30.094 29.762 0.064 0.000 1.611 91 H HN 0.215 nan 8.280 nan 0.000 0.606 92 D N -0.069 120.406 120.400 0.124 0.000 2.217 92 D HA 0.037 4.677 4.640 0.000 0.000 0.243 92 D C 0.854 177.186 176.300 0.053 0.000 1.054 92 D CA -0.510 53.523 54.000 0.055 0.000 0.838 92 D CB 0.938 41.745 40.800 0.012 0.000 1.162 92 D HN 0.621 nan 8.370 nan 0.000 0.472 93 E N 2.323 122.550 120.200 0.045 0.000 2.267 93 E HA -0.227 4.123 4.350 0.000 0.000 0.197 93 E C 0.338 176.946 176.600 0.012 0.000 0.998 93 E CA 1.154 57.575 56.400 0.036 0.000 0.830 93 E CB -0.204 29.516 29.700 0.034 0.000 0.751 93 E HN 0.489 nan 8.360 nan 0.000 0.491 94 N N 0.585 119.288 118.700 0.005 0.000 2.511 94 N HA -0.049 4.691 4.740 0.000 0.000 0.190 94 N C 0.543 176.044 175.510 -0.015 0.000 1.037 94 N CA 0.157 53.205 53.050 -0.004 0.000 0.895 94 N CB 0.087 38.573 38.487 -0.002 0.000 1.149 94 N HN -0.071 nan 8.380 nan 0.000 0.437 95 N N 1.695 120.384 118.700 -0.018 0.000 2.968 95 N HA 0.143 4.883 4.740 0.000 0.000 0.271 95 N C 0.306 175.784 175.510 -0.052 0.000 1.174 95 N CA -0.001 53.030 53.050 -0.032 0.000 1.096 95 N CB -0.036 38.431 38.487 -0.032 0.000 1.403 95 N HN 0.260 nan 8.380 nan 0.000 0.522 96 L N 0.472 121.648 121.223 -0.080 0.000 2.275 96 L HA -0.045 4.295 4.340 0.000 0.000 0.215 96 L C 1.736 178.532 176.870 -0.123 0.000 1.119 96 L CA 0.815 55.544 54.840 -0.186 0.000 0.790 96 L CB -0.150 41.767 42.059 -0.236 0.000 0.919 96 L HN 0.408 nan 8.230 nan 0.000 0.443 97 A N -1.326 121.450 122.820 -0.073 0.000 2.275 97 A HA 0.055 4.375 4.320 0.000 0.000 0.212 97 A C 1.179 178.638 177.584 -0.208 0.000 1.201 97 A CA 0.001 52.001 52.037 -0.061 0.000 0.843 97 A CB -0.019 18.977 19.000 -0.007 0.000 0.873 97 A HN 0.196 nan 8.150 nan 0.000 0.492 98 S N 0.879 116.447 115.700 -0.220 0.000 2.505 98 S HA 0.140 4.610 4.470 0.000 0.000 0.276 98 S C 0.430 174.713 174.600 -0.529 0.000 1.274 98 S CA -0.372 57.671 58.200 -0.262 0.000 1.053 98 S CB 0.155 63.273 63.200 -0.137 0.000 0.919 98 S HN 0.513 nan 8.310 nan 0.000 0.490 99 E N 4.058 123.964 120.200 -0.491 0.000 2.330 99 E HA 0.116 4.466 4.350 0.000 0.000 0.210 99 E C 1.421 177.921 176.600 -0.166 0.000 1.256 99 E CA -0.138 55.991 56.400 -0.451 0.000 1.346 99 E CB -0.068 29.526 29.700 -0.176 0.000 1.308 99 E HN 0.700 nan 8.360 nan 0.000 0.441 100 A N 1.862 124.590 122.820 -0.153 0.000 1.828 100 A HA -0.137 4.183 4.320 0.000 0.000 0.215 100 A C 1.203 178.774 177.584 -0.022 0.000 1.203 100 A CA 0.971 52.970 52.037 -0.063 0.000 0.614 100 A CB -0.007 18.961 19.000 -0.053 0.000 0.844 100 A HN 0.106 nan 8.150 nan 0.000 0.445 101 K N 0.170 120.544 120.400 -0.044 0.000 2.350 101 K HA 0.191 4.511 4.320 0.000 0.000 0.279 101 K C 0.804 177.371 176.600 -0.056 0.000 1.027 101 K CA 0.343 56.593 56.287 -0.062 0.000 0.969 101 K CB 0.504 32.901 32.500 -0.172 0.000 0.954 101 K HN 0.629 nan 8.250 nan 0.000 0.474 102 Y N 1.854 122.124 120.300 -0.049 0.000 2.293 102 Y HA -0.019 4.531 4.550 0.000 0.000 0.291 102 Y C -1.159 174.721 175.900 -0.034 0.000 1.137 102 Y CA 0.220 58.309 58.100 -0.019 0.000 1.202 102 Y CB -1.509 36.942 38.460 -0.015 0.000 0.990 102 Y HN 0.499 nan 8.280 nan 0.000 0.537 103 P HA -0.222 nan 4.420 nan 0.000 0.221 103 P C 1.007 178.138 177.300 -0.281 0.000 1.141 103 P CA 1.720 64.425 63.100 -0.658 0.000 0.794 103 P CB -0.301 30.813 31.700 -0.976 0.000 0.764 104 Y N 0.616 120.749 120.300 -0.279 0.000 2.114 104 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 104 Y C 2.226 178.091 175.900 -0.058 0.000 1.119 104 Y CA 1.399 59.401 58.100 -0.163 0.000 1.108 104 Y CB -0.952 37.440 38.460 -0.113 0.000 0.995 104 Y HN -0.206 nan 8.280 nan 0.000 0.491 105 V N -2.131 117.923 119.914 0.233 0.000 2.324 105 V HA -0.279 3.841 4.120 0.000 0.000 0.250 105 V C 2.059 178.199 176.094 0.077 0.000 1.060 105 V CA 1.979 64.382 62.300 0.171 0.000 1.042 105 V CB -1.789 30.136 31.823 0.171 0.000 0.650 105 V HN 0.293 nan 8.190 nan 0.000 0.450 106 V N 1.119 121.079 119.914 0.078 0.000 2.270 106 V HA -0.155 3.965 4.120 0.000 0.000 0.245 106 V C 3.129 179.235 176.094 0.020 0.000 1.043 106 V CA 2.234 64.580 62.300 0.077 0.000 1.014 106 V CB -1.387 30.515 31.823 0.131 0.000 0.645 106 V HN 0.655 nan 8.190 nan 0.000 0.447 107 A N 0.035 122.817 122.820 -0.063 0.000 2.032 107 A HA -0.305 4.015 4.320 0.000 0.000 0.221 107 A C 2.387 179.916 177.584 -0.093 0.000 1.165 107 A CA 2.339 54.315 52.037 -0.102 0.000 0.645 107 A CB -0.613 18.264 19.000 -0.204 0.000 0.807 107 A HN 0.558 nan 8.150 nan 0.000 0.453 108 R N -0.934 119.498 120.500 -0.112 0.000 2.057 108 R HA -0.134 4.206 4.340 0.000 0.000 0.229 108 R C 2.328 178.644 176.300 0.027 0.000 1.136 108 R CA 1.513 57.574 56.100 -0.065 0.000 0.952 108 R CB -0.308 29.955 30.300 -0.062 0.000 0.848 108 R HN 0.332 nan 8.270 nan 0.000 0.430 109 R N 0.483 121.016 120.500 0.055 0.000 2.133 109 R HA -0.104 4.236 4.340 0.000 0.000 0.247 109 R C 2.215 178.613 176.300 0.164 0.000 1.151 109 R CA 2.057 58.224 56.100 0.112 0.000 0.971 109 R CB -0.285 30.079 30.300 0.106 0.000 0.866 109 R HN 0.324 nan 8.270 nan 0.000 0.447 110 M N -0.488 119.180 119.600 0.114 0.000 2.175 110 M HA -0.112 4.368 4.480 0.000 0.000 0.264 110 M C 2.223 178.575 176.300 0.087 0.000 1.063 110 M CA 1.305 56.671 55.300 0.110 0.000 1.119 110 M CB -0.602 32.058 32.600 0.100 0.000 1.377 110 M HN 0.187 nan 8.290 nan 0.000 0.415 111 L N 0.101 121.363 121.223 0.064 0.000 2.079 111 L HA -0.226 4.114 4.340 0.000 0.000 0.210 111 L C 2.298 179.220 176.870 0.086 0.000 1.081 111 L CA 1.430 56.304 54.840 0.057 0.000 0.752 111 L CB -0.405 41.667 42.059 0.022 0.000 0.896 111 L HN 0.325 nan 8.230 nan 0.000 0.433 112 E N -0.802 119.474 120.200 0.127 0.000 2.072 112 E HA -0.234 4.116 4.350 0.000 0.000 0.190 112 E C 2.152 178.865 176.600 0.189 0.000 0.982 112 E CA 1.039 57.547 56.400 0.180 0.000 0.803 112 E CB -0.100 29.740 29.700 0.233 0.000 0.755 112 E HN 0.355 nan 8.360 nan 0.000 0.453 113 M N 0.524 120.216 119.600 0.153 0.000 2.115 113 M HA -0.245 4.235 4.480 0.000 0.000 0.258 113 M C 2.084 178.310 176.300 -0.123 0.000 1.071 113 M CA 1.853 57.019 55.300 -0.223 0.000 1.100 113 M CB -0.309 32.153 32.600 -0.230 0.000 1.292 113 M HN 0.098 nan 8.290 nan 0.000 0.415 114 T N 0.440 114.977 114.554 -0.028 0.000 2.653 114 T HA -0.240 4.110 4.350 0.000 0.000 0.268 114 T C 1.681 176.399 174.700 0.031 0.000 1.035 114 T CA 2.024 64.123 62.100 -0.000 0.000 1.154 114 T CB -0.417 68.472 68.868 0.034 0.000 0.862 114 T HN 0.466 nan 8.240 nan 0.000 0.441 115 R N 0.619 121.153 120.500 0.058 0.000 2.090 115 R HA 0.147 4.487 4.340 0.000 0.000 0.228 115 R C 2.829 179.182 176.300 0.088 0.000 1.110 115 R CA 1.048 57.195 56.100 0.078 0.000 0.973 115 R CB -0.379 29.974 30.300 0.089 0.000 0.869 115 R HN 0.373 nan 8.270 nan 0.000 0.440 116 A N 1.423 124.300 122.820 0.095 0.000 1.873 116 A HA -0.133 4.188 4.320 0.000 0.000 0.215 116 A C 2.139 179.844 177.584 0.202 0.000 1.186 116 A CA 1.134 53.256 52.037 0.141 0.000 0.616 116 A CB -0.498 18.602 19.000 0.167 0.000 0.823 116 A HN 0.150 nan 8.150 nan 0.000 0.442 117 I N 0.219 120.880 120.570 0.152 0.000 2.118 117 I HA -0.306 3.864 4.170 0.000 0.000 0.241 117 I C 1.686 177.927 176.117 0.206 0.000 1.070 117 I CA 1.617 63.050 61.300 0.221 0.000 1.327 117 I CB -0.498 37.522 38.000 0.033 0.000 1.034 117 I HN 0.297 nan 8.210 nan 0.000 0.405 118 N N -0.079 118.691 118.700 0.117 0.000 2.515 118 N HA -0.063 4.678 4.740 0.000 0.000 0.185 118 N C 1.493 177.049 175.510 0.075 0.000 1.109 118 N CA 1.014 54.120 53.050 0.094 0.000 0.903 118 N CB -0.128 38.403 38.487 0.073 0.000 0.969 118 N HN 0.394 nan 8.380 nan 0.000 0.450 119 T N -0.392 114.206 114.554 0.073 0.000 3.046 119 T HA 0.136 4.487 4.350 0.000 0.000 0.242 119 T C 1.357 176.038 174.700 -0.032 0.000 1.018 119 T CA 0.278 62.394 62.100 0.027 0.000 1.131 119 T CB 0.151 69.038 68.868 0.031 0.000 0.904 119 T HN 0.148 nan 8.240 nan 0.000 0.459 120 N N 0.301 118.964 118.700 -0.062 0.000 2.368 120 N HA 0.040 4.780 4.740 0.000 0.000 0.178 120 N C 0.150 175.384 175.510 -0.459 0.000 1.021 120 N CA 0.527 53.385 53.050 -0.321 0.000 0.875 120 N CB -0.183 38.018 38.487 -0.477 0.000 1.020 120 N HN 0.473 nan 8.380 nan 0.000 0.433 121 W N 2.180 123.481 121.300 0.000 0.000 2.269 121 W HA 0.273 4.933 4.660 0.000 0.000 0.402 121 W C 0.849 177.363 176.519 -0.008 0.000 0.654 121 W CA -0.402 56.947 57.345 0.007 0.000 2.299 121 W CB -0.455 29.035 29.460 0.051 0.000 1.621 121 W HN 0.007 nan 8.180 nan 0.000 0.677 122 T N -3.326 111.252 114.554 0.040 0.000 3.035 122 T HA -0.183 4.167 4.350 0.000 0.000 0.268 122 T C 1.487 176.155 174.700 -0.054 0.000 1.109 122 T CA 0.888 62.990 62.100 0.005 0.000 1.119 122 T CB 0.095 68.936 68.868 -0.046 0.000 0.900 122 T HN 0.176 nan 8.240 nan 0.000 0.503 123 Q N 0.023 119.720 119.800 -0.173 0.000 2.291 123 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 123 Q C 1.913 177.883 176.000 -0.049 0.000 0.970 123 Q CA 1.339 56.928 55.803 -0.357 0.000 0.876 123 Q CB -0.224 27.809 28.738 -1.175 0.000 0.935 123 Q HN 0.765 nan 8.270 nan 0.000 0.455 124 H N -0.980 118.141 119.070 0.084 0.000 2.315 124 H HA 0.030 4.586 4.556 0.000 0.000 0.318 124 H C 1.734 177.135 175.328 0.122 0.000 1.068 124 H CA 1.348 57.505 56.048 0.181 0.000 1.465 124 H CB 0.054 29.966 29.762 0.250 0.000 1.475 124 H HN 0.070 nan 8.280 nan 0.000 0.597 125 V N -1.450 118.583 119.914 0.197 0.000 2.719 125 V HA 0.220 4.340 4.120 0.000 0.000 0.252 125 V C 1.702 177.821 176.094 0.041 0.000 1.065 125 V CA 0.943 63.301 62.300 0.097 0.000 1.086 125 V CB -1.017 30.888 31.823 0.137 0.000 0.700 125 V HN 0.796 nan 8.190 nan 0.000 0.467 126 A N 0.205 123.047 122.820 0.037 0.000 5.295 126 A HA -0.453 3.867 4.320 0.000 0.000 0.313 126 A C 1.414 179.009 177.584 0.019 0.000 1.912 126 A CA 2.179 54.222 52.037 0.010 0.000 0.714 126 A CB -2.090 16.907 19.000 -0.005 0.000 1.319 126 A HN 0.588 nan 8.150 nan 0.000 0.375 127 Q N -0.582 119.227 119.800 0.016 0.000 2.311 127 Q HA 0.120 4.460 4.340 0.000 0.000 0.203 127 Q C 2.172 178.191 176.000 0.032 0.000 0.954 127 Q CA 2.000 57.816 55.803 0.022 0.000 0.885 127 Q CB -0.463 28.287 28.738 0.019 0.000 0.963 127 Q HN 0.841 nan 8.270 nan 0.000 0.471 128 T N -0.759 113.815 114.554 0.032 0.000 2.814 128 T HA 0.228 4.578 4.350 0.000 0.000 0.254 128 T C 0.850 175.578 174.700 0.046 0.000 1.037 128 T CA 0.782 62.907 62.100 0.040 0.000 1.143 128 T CB -0.609 68.278 68.868 0.031 0.000 0.866 128 T HN 0.509 nan 8.240 nan 0.000 0.431 129 G N 1.261 110.087 108.800 0.043 0.000 2.939 129 G HA2 -0.119 3.841 3.960 0.000 0.000 0.278 129 G HA3 -0.119 3.841 3.960 0.000 0.000 0.278 129 G C -0.098 174.816 174.900 0.024 0.000 1.487 129 G CA -0.390 44.738 45.100 0.046 0.000 0.935 129 G HN 1.115 nan 8.290 nan 0.000 0.553 130 V N -2.327 117.589 119.914 0.005 0.000 3.093 130 V HA 1.027 5.147 4.120 0.000 0.000 0.320 130 V C 0.669 176.715 176.094 -0.081 0.000 1.093 130 V CA 0.587 62.857 62.300 -0.050 0.000 1.016 130 V CB 1.638 33.417 31.823 -0.072 0.000 1.096 130 V HN 2.301 nan 8.190 nan 0.000 0.452 131 T N -2.533 111.905 114.554 -0.193 0.000 2.742 131 T HA 0.315 4.665 4.350 0.000 0.000 0.282 131 T C 0.830 175.341 174.700 -0.315 0.000 1.025 131 T CA 0.157 62.040 62.100 -0.361 0.000 1.020 131 T CB 0.994 69.335 68.868 -0.877 0.000 1.317 131 T HN 0.848 nan 8.240 nan 0.000 0.538 132 C N -0.204 118.941 119.300 -0.258 0.000 2.432 132 C HA 0.052 4.512 4.460 0.000 0.000 0.282 132 C C 2.153 177.155 174.990 0.020 0.000 1.388 132 C CA 0.247 59.310 59.018 0.075 0.000 1.777 132 C CB -2.019 25.928 27.740 0.344 0.000 1.882 132 C HN 0.794 nan 8.230 nan 0.000 0.520 133 Y N 2.554 122.537 120.300 -0.529 0.000 2.133 133 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 133 Y C 2.564 178.215 175.900 -0.415 0.000 1.134 133 Y CA 1.954 59.746 58.100 -0.512 0.000 1.133 133 Y CB -1.112 36.741 38.460 -1.011 0.000 0.987 133 Y HN 0.273 nan 8.280 nan 0.000 0.502 134 T N -0.364 113.893 114.554 -0.494 0.000 2.635 134 T HA -0.376 3.974 4.350 0.000 0.000 0.265 134 T C 1.972 176.443 174.700 -0.382 0.000 1.058 134 T CA 2.086 63.928 62.100 -0.430 0.000 1.162 134 T CB -1.178 67.524 68.868 -0.278 0.000 0.859 134 T HN 0.524 nan 8.240 nan 0.000 0.449 135 C N -0.339 118.778 119.300 -0.304 0.000 2.541 135 C HA 0.134 4.594 4.460 0.000 0.000 0.284 135 C C 2.608 177.399 174.990 -0.333 0.000 1.341 135 C CA -0.272 58.563 59.018 -0.305 0.000 1.732 135 C CB -0.980 26.558 27.740 -0.337 0.000 2.126 135 C HN 0.614 nan 8.230 nan 0.000 0.505 136 H N 0.822 119.789 119.070 -0.172 0.000 2.395 136 H HA 0.039 4.595 4.556 0.000 0.000 0.299 136 H C 0.554 175.795 175.328 -0.146 0.000 1.070 136 H CA 0.812 56.801 56.048 -0.099 0.000 1.356 136 H CB -0.081 29.685 29.762 0.006 0.000 1.401 136 H HN 0.314 nan 8.280 nan 0.000 0.524 137 R N -0.223 120.125 120.500 -0.252 0.000 3.322 137 R HA -0.180 4.160 4.340 0.000 0.000 0.253 137 R C 1.046 177.416 176.300 0.117 0.000 0.987 137 R CA 0.765 56.601 56.100 -0.440 0.000 0.666 137 R CB -2.700 27.365 30.300 -0.392 0.000 1.072 137 R HN 0.802 nan 8.270 nan 0.000 0.447 138 G N -1.458 107.546 108.800 0.340 0.000 2.159 138 G HA2 -0.357 3.603 3.960 0.000 0.000 0.256 138 G HA3 -0.357 3.603 3.960 0.000 0.000 0.256 138 G C 0.189 175.149 174.900 0.099 0.000 0.977 138 G CA 0.817 46.068 45.100 0.251 0.000 0.652 138 G HN 0.894 nan 8.290 nan 0.000 0.531 139 T N -3.324 111.281 114.554 0.085 0.000 2.906 139 T HA 0.695 5.046 4.350 0.000 0.000 0.295 139 T C -1.547 173.188 174.700 0.059 0.000 1.061 139 T CA -1.117 60.993 62.100 0.017 0.000 1.000 139 T CB 3.067 71.935 68.868 0.000 0.000 1.103 139 T HN -0.124 nan 8.240 nan 0.000 0.486 140 P HA -0.008 nan 4.420 nan 0.000 0.215 140 P C 0.479 177.924 177.300 0.240 0.000 1.157 140 P CA 0.309 63.422 63.100 0.022 0.000 0.868 140 P CB -0.012 31.665 31.700 -0.038 0.000 0.788 141 L N 0.505 121.821 121.223 0.155 0.000 2.319 141 L HA 0.399 4.739 4.340 0.000 0.000 0.280 141 L C -2.611 174.298 176.870 0.065 0.000 1.099 141 L CA -2.560 52.355 54.840 0.125 0.000 0.828 141 L CB 0.104 42.203 42.059 0.066 0.000 1.150 141 L HN -0.174 nan 8.230 nan 0.000 0.442 142 P HA 0.260 nan 4.420 nan 0.000 0.275 142 P C -2.260 174.942 177.300 -0.165 0.000 1.228 142 P CA -1.330 61.672 63.100 -0.163 0.000 0.786 142 P CB 0.164 31.668 31.700 -0.326 0.000 0.927 143 P HA -0.128 nan 4.420 nan 0.000 0.217 143 P C -0.338 176.625 177.300 -0.561 0.000 1.150 143 P CA 1.737 64.568 63.100 -0.449 0.000 0.832 143 P CB -0.040 31.285 31.700 -0.625 0.000 0.787 144 Y N 0.684 120.923 120.300 -0.102 0.000 2.712 144 Y HA 0.343 4.893 4.550 0.000 0.000 0.328 144 Y C 0.657 176.470 175.900 -0.146 0.000 0.995 144 Y CA -1.076 56.965 58.100 -0.099 0.000 1.283 144 Y CB 0.868 39.283 38.460 -0.076 0.000 1.092 144 Y HN -0.210 nan 8.280 nan 0.000 0.519 145 V N -0.049 119.822 119.914 -0.071 0.000 3.113 145 V HA 0.805 4.925 4.120 0.000 0.000 0.316 145 V C -0.525 175.357 176.094 -0.353 0.000 1.125 145 V CA -1.242 60.922 62.300 -0.226 0.000 1.026 145 V CB 2.504 34.150 31.823 -0.295 0.000 1.080 145 V HN 0.397 nan 8.190 nan 0.000 0.444 146 R N 0.218 120.349 120.500 -0.614 0.000 2.744 146 R HA 0.631 4.971 4.340 0.000 0.000 0.279 146 R C -1.601 174.227 176.300 -0.787 0.000 0.977 146 R CA -0.474 55.147 56.100 -0.798 0.000 0.906 146 R CB 1.859 31.223 30.300 -1.561 0.000 1.197 146 R HN 0.908 nan 8.270 nan 0.000 0.463 147 Y N 0.208 120.298 120.300 -0.349 0.000 2.631 147 Y HA 0.372 4.922 4.550 0.000 0.000 0.328 147 Y C 1.728 177.622 175.900 -0.009 0.000 1.118 147 Y CA -0.951 57.073 58.100 -0.127 0.000 1.206 147 Y CB 1.110 39.514 38.460 -0.095 0.000 1.337 147 Y HN 0.284 nan 8.280 nan 0.000 0.515 148 L N 1.126 122.490 121.223 0.234 0.000 2.749 148 L HA -0.007 4.333 4.340 0.000 0.000 0.245 148 L C -0.201 176.759 176.870 0.150 0.000 1.156 148 L CA 0.888 55.850 54.840 0.204 0.000 0.890 148 L CB -1.116 41.023 42.059 0.133 0.000 1.036 148 L HN 0.679 nan 8.230 nan 0.000 0.441 149 E N -0.904 119.373 120.200 0.128 0.000 2.372 149 E HA 0.421 4.771 4.350 0.000 0.000 0.279 149 E C -2.882 173.731 176.600 0.023 0.000 0.946 149 E CA -2.254 54.199 56.400 0.089 0.000 0.769 149 E CB 1.697 31.439 29.700 0.071 0.000 1.230 149 E HN -0.252 nan 8.360 nan 0.000 0.442 150 P HA 0.062 nan 4.420 nan 0.000 0.268 150 P C -0.564 176.671 177.300 -0.109 0.000 1.204 150 P CA 0.163 63.184 63.100 -0.133 0.000 0.768 150 P CB 0.833 32.447 31.700 -0.143 0.000 0.842 151 T N 0.776 115.241 114.554 -0.147 0.000 2.896 151 T HA 0.799 5.150 4.350 0.000 0.000 0.297 151 T C -0.548 174.091 174.700 -0.103 0.000 1.108 151 T CA -0.857 61.173 62.100 -0.117 0.000 1.004 151 T CB 1.411 70.214 68.868 -0.109 0.000 1.159 151 T HN 0.253 nan 8.240 nan 0.000 0.499 152 L N 0.854 122.025 121.223 -0.088 0.000 2.466 152 L HA 0.566 4.906 4.340 0.000 0.000 0.258 152 L C -2.741 174.095 176.870 -0.056 0.000 0.973 152 L CA -2.465 52.337 54.840 -0.064 0.000 0.826 152 L CB 3.029 45.045 42.059 -0.073 0.000 1.372 152 L HN 0.475 nan 8.230 nan 0.000 0.409 153 P HA 0.237 nan 4.420 nan 0.000 0.274 153 P C 0.771 178.075 177.300 0.006 0.000 1.246 153 P CA -0.500 62.592 63.100 -0.012 0.000 0.795 153 P CB 0.803 32.501 31.700 -0.003 0.000 1.006 154 L N -0.612 120.649 121.223 0.062 0.000 2.042 154 L HA -0.123 4.217 4.340 0.000 0.000 0.210 154 L C 1.221 178.176 176.870 0.142 0.000 1.076 154 L CA 1.364 56.292 54.840 0.147 0.000 0.749 154 L CB -0.670 41.534 42.059 0.241 0.000 0.893 154 L HN 0.475 nan 8.230 nan 0.000 0.432 155 N N 1.493 120.222 118.700 0.049 0.000 2.402 155 N HA -0.041 4.699 4.740 0.000 0.000 0.252 155 N C 0.600 175.989 175.510 -0.202 0.000 1.118 155 N CA -0.066 52.778 53.050 -0.343 0.000 0.945 155 N CB 0.679 38.998 38.487 -0.282 0.000 1.147 155 N HN 0.201 nan 8.380 nan 0.000 0.495 156 N N 3.336 121.908 118.700 -0.213 0.000 2.573 156 N HA -0.106 4.634 4.740 0.000 0.000 0.187 156 N C 0.615 176.064 175.510 -0.102 0.000 1.107 156 N CA 0.857 53.840 53.050 -0.112 0.000 0.918 156 N CB -0.081 38.367 38.487 -0.066 0.000 0.966 156 N HN 0.443 nan 8.380 nan 0.000 0.448 157 R N -0.124 120.292 120.500 -0.141 0.000 2.328 157 R HA 0.133 4.473 4.340 0.000 0.000 0.206 157 R C -0.391 175.871 176.300 -0.063 0.000 0.990 157 R CA 0.341 56.384 56.100 -0.096 0.000 1.085 157 R CB -0.151 30.082 30.300 -0.111 0.000 0.998 157 R HN 0.552 nan 8.270 nan 0.000 0.484 158 E N -0.445 119.721 120.200 -0.058 0.000 2.299 158 E HA 0.229 4.579 4.350 0.000 0.000 0.265 158 E C -0.865 175.719 176.600 -0.027 0.000 0.911 158 E CA -0.725 55.655 56.400 -0.032 0.000 0.789 158 E CB 1.819 31.506 29.700 -0.022 0.000 1.246 158 E HN -0.189 nan 8.360 nan 0.000 0.427 159 T N 3.776 118.320 114.554 -0.017 0.000 2.761 159 T HA 0.201 4.551 4.350 0.000 0.000 0.296 159 T C -2.142 172.550 174.700 -0.013 0.000 0.934 159 T CA -1.207 60.885 62.100 -0.014 0.000 1.091 159 T CB 0.203 69.067 68.868 -0.007 0.000 0.896 159 T HN 0.237 nan 8.240 nan 0.000 0.515 160 P HA 0.133 nan 4.420 nan 0.000 0.268 160 P C 0.441 177.739 177.300 -0.005 0.000 1.205 160 P CA -0.379 62.709 63.100 -0.021 0.000 0.771 160 P CB 0.263 31.941 31.700 -0.036 0.000 0.858 161 T N -0.794 113.759 114.554 -0.002 0.000 2.726 161 T HA 0.009 4.359 4.350 0.000 0.000 0.294 161 T C 1.371 176.095 174.700 0.040 0.000 1.013 161 T CA 0.272 62.386 62.100 0.023 0.000 0.996 161 T CB 0.225 69.104 68.868 0.019 0.000 1.016 161 T HN 0.503 nan 8.240 nan 0.000 0.529 162 H N 0.361 119.420 119.070 -0.018 0.000 2.290 162 H HA -0.064 4.492 4.556 0.000 0.000 0.298 162 H C 1.782 177.098 175.328 -0.021 0.000 1.087 162 H CA 2.475 58.511 56.048 -0.019 0.000 1.291 162 H CB -0.850 28.903 29.762 -0.015 0.000 1.369 162 H HN 0.337 nan 8.280 nan 0.000 0.492 163 V N 1.293 121.074 119.914 -0.222 0.000 2.626 163 V HA -0.173 3.947 4.120 0.000 0.000 0.252 163 V C 2.124 178.110 176.094 -0.180 0.000 1.067 163 V CA 2.022 64.157 62.300 -0.276 0.000 1.081 163 V CB -0.465 31.284 31.823 -0.123 0.000 0.686 163 V HN 0.546 nan 8.190 nan 0.000 0.468 164 E N 0.250 120.380 120.200 -0.117 0.000 2.150 164 E HA -0.105 4.245 4.350 0.000 0.000 0.193 164 E C 0.891 177.427 176.600 -0.107 0.000 0.985 164 E CA 0.161 56.504 56.400 -0.096 0.000 0.814 164 E CB -0.080 29.581 29.700 -0.065 0.000 0.752 164 E HN 0.583 nan 8.360 nan 0.000 0.466 165 R N 1.533 121.962 120.500 -0.118 0.000 2.502 165 R HA -0.019 4.321 4.340 0.000 0.000 0.292 165 R C 1.259 177.490 176.300 -0.114 0.000 0.998 165 R CA -0.232 55.805 56.100 -0.106 0.000 1.056 165 R CB 0.760 31.015 30.300 -0.076 0.000 0.939 165 R HN 0.014 nan 8.270 nan 0.000 0.411 166 V N 3.472 123.321 119.914 -0.107 0.000 2.660 166 V HA -0.273 3.847 4.120 0.000 0.000 0.257 166 V C 1.222 177.271 176.094 -0.075 0.000 1.088 166 V CA 2.102 64.348 62.300 -0.090 0.000 1.106 166 V CB -0.198 31.555 31.823 -0.117 0.000 0.686 166 V HN 0.715 nan 8.190 nan 0.000 0.481 167 E N -0.289 119.864 120.200 -0.079 0.000 2.216 167 E HA -0.022 4.328 4.350 0.000 0.000 0.192 167 E C 1.088 177.649 176.600 -0.065 0.000 0.988 167 E CA 0.620 56.983 56.400 -0.060 0.000 0.834 167 E CB -0.292 29.385 29.700 -0.038 0.000 0.772 167 E HN 0.534 nan 8.360 nan 0.000 0.479 168 T N 1.619 116.104 114.554 -0.115 0.000 2.784 168 T HA 0.075 4.425 4.350 0.000 0.000 0.291 168 T C 0.940 175.587 174.700 -0.089 0.000 0.942 168 T CA 0.029 62.035 62.100 -0.156 0.000 1.161 168 T CB 0.693 69.336 68.868 -0.375 0.000 0.885 168 T HN 0.089 nan 8.240 nan 0.000 0.534 169 R N 2.031 122.497 120.500 -0.056 0.000 2.073 169 R HA -0.079 4.261 4.340 0.000 0.000 0.229 169 R C 2.722 179.016 176.300 -0.010 0.000 1.120 169 R CA 1.507 57.584 56.100 -0.039 0.000 0.967 169 R CB -0.240 30.033 30.300 -0.046 0.000 0.862 169 R HN 0.717 nan 8.270 nan 0.000 0.436 170 S N -0.374 115.315 115.700 -0.019 0.000 2.547 170 S HA -0.041 4.429 4.470 0.000 0.000 0.235 170 S C 1.675 176.273 174.600 -0.003 0.000 0.980 170 S CA 0.932 59.130 58.200 -0.003 0.000 0.941 170 S CB 0.139 63.336 63.200 -0.006 0.000 0.763 170 S HN 0.405 nan 8.310 nan 0.000 0.532 171 G N -0.546 108.241 108.800 -0.023 0.000 3.042 171 G HA2 0.103 4.063 3.960 0.000 0.000 0.212 171 G HA3 0.103 4.063 3.960 0.000 0.000 0.212 171 G C 0.731 175.626 174.900 -0.008 0.000 1.166 171 G CA -0.024 45.051 45.100 -0.042 0.000 0.767 171 G HN 0.498 nan 8.290 nan 0.000 0.546 172 Y N 1.475 121.724 120.300 -0.085 0.000 2.070 172 Y HA -0.193 4.357 4.550 0.000 0.000 0.279 172 Y C 2.684 178.539 175.900 -0.075 0.000 1.134 172 Y CA 1.794 59.846 58.100 -0.080 0.000 1.113 172 Y CB -0.527 37.888 38.460 -0.074 0.000 0.981 172 Y HN 0.021 nan 8.280 nan 0.000 0.487 173 V N -0.510 119.310 119.914 -0.156 0.000 2.313 173 V HA -0.390 3.730 4.120 0.000 0.000 0.253 173 V C 2.362 178.308 176.094 -0.245 0.000 1.070 173 V CA 2.018 64.183 62.300 -0.225 0.000 1.057 173 V CB -1.143 30.640 31.823 -0.066 0.000 0.653 173 V HN 0.412 nan 8.190 nan 0.000 0.450 174 V N -0.665 119.139 119.914 -0.184 0.000 2.548 174 V HA -0.157 3.963 4.120 0.000 0.000 0.249 174 V C 2.502 178.464 176.094 -0.220 0.000 1.055 174 V CA 1.661 63.851 62.300 -0.182 0.000 1.065 174 V CB -0.724 31.024 31.823 -0.126 0.000 0.681 174 V HN 0.471 nan 8.190 nan 0.000 0.462 175 R N -0.687 119.673 120.500 -0.234 0.000 2.115 175 R HA -0.095 4.245 4.340 0.000 0.000 0.230 175 R C 2.141 178.296 176.300 -0.241 0.000 1.111 175 R CA 1.088 57.058 56.100 -0.218 0.000 0.976 175 R CB -0.306 29.876 30.300 -0.196 0.000 0.870 175 R HN 0.327 nan 8.270 nan 0.000 0.445 176 L N 0.426 121.430 121.223 -0.364 0.000 2.049 176 L HA 0.066 4.406 4.340 0.000 0.000 0.203 176 L C 2.258 179.026 176.870 -0.169 0.000 1.074 176 L CA 1.694 56.349 54.840 -0.309 0.000 0.749 176 L CB -0.849 40.890 42.059 -0.534 0.000 0.907 176 L HN 0.072 nan 8.230 nan 0.000 0.439 177 A N -0.589 122.103 122.820 -0.213 0.000 1.917 177 A HA -0.251 4.069 4.320 0.000 0.000 0.219 177 A C 2.234 179.662 177.584 -0.261 0.000 1.182 177 A CA 1.955 53.872 52.037 -0.200 0.000 0.633 177 A CB -0.551 18.326 19.000 -0.205 0.000 0.819 177 A HN 0.463 nan 8.150 nan 0.000 0.448 178 K N -2.076 118.138 120.400 -0.310 0.000 2.432 178 K HA -0.043 4.277 4.320 0.000 0.000 0.196 178 K C 1.456 177.998 176.600 -0.098 0.000 1.038 178 K CA 0.736 56.799 56.287 -0.373 0.000 0.986 178 K CB -0.104 32.179 32.500 -0.361 0.000 0.782 178 K HN 0.644 nan 8.250 nan 0.000 0.485 179 Y N 1.734 121.925 120.300 -0.181 0.000 2.517 179 Y HA -0.047 4.503 4.550 0.000 0.000 0.281 179 Y C 1.198 177.045 175.900 -0.087 0.000 1.125 179 Y CA 0.664 58.699 58.100 -0.108 0.000 1.283 179 Y CB 0.366 38.778 38.460 -0.081 0.000 1.042 179 Y HN -0.089 nan 8.280 nan 0.000 0.547 180 T N -2.326 112.149 114.554 -0.132 0.000 3.256 180 T HA 0.587 4.937 4.350 0.000 0.000 0.249 180 T C 0.882 175.497 174.700 -0.141 0.000 0.975 180 T CA -0.102 61.884 62.100 -0.191 0.000 1.011 180 T CB -0.371 68.410 68.868 -0.146 0.000 1.127 180 T HN 0.404 nan 8.240 nan 0.000 0.543 181 A N 0.694 123.463 122.820 -0.084 0.000 2.816 181 A HA -0.279 4.041 4.320 0.000 0.000 0.270 181 A C 0.921 178.651 177.584 0.242 0.000 1.413 181 A CA 1.435 53.507 52.037 0.059 0.000 0.866 181 A CB -2.695 16.291 19.000 -0.022 0.000 1.032 181 A HN 1.252 nan 8.150 nan 0.000 0.642 182 Y N -2.794 117.459 120.300 -0.080 0.000 4.948 182 Y HA -0.251 4.299 4.550 0.000 0.000 0.269 182 Y C 1.123 176.987 175.900 -0.061 0.000 0.887 182 Y CA 1.785 59.849 58.100 -0.060 0.000 1.818 182 Y CB -2.132 36.298 38.460 -0.050 0.000 1.265 182 Y HN 1.614 nan 8.280 nan 0.000 0.536 183 S N 0.525 116.237 115.700 0.020 0.000 2.617 183 S HA 0.677 5.147 4.470 0.000 0.000 0.259 183 S C 0.997 175.584 174.600 -0.021 0.000 1.301 183 S CA -0.129 58.062 58.200 -0.015 0.000 0.984 183 S CB 1.756 64.883 63.200 -0.123 0.000 0.954 183 S HN 0.839 nan 8.310 nan 0.000 0.572 184 A N 1.138 123.963 122.820 0.007 0.000 3.003 184 A HA 0.460 4.780 4.320 0.000 0.000 0.301 184 A C 0.106 177.706 177.584 0.027 0.000 1.280 184 A CA -0.640 51.401 52.037 0.006 0.000 0.973 184 A CB -0.756 18.260 19.000 0.027 0.000 1.110 184 A HN 0.745 nan 8.150 nan 0.000 0.590 185 L N 1.115 122.354 121.223 0.028 0.000 2.325 185 L HA 0.152 4.492 4.340 0.000 0.000 0.284 185 L C 1.008 177.937 176.870 0.098 0.000 1.089 185 L CA -0.293 54.627 54.840 0.132 0.000 0.836 185 L CB 0.412 42.538 42.059 0.113 0.000 1.184 185 L HN 0.491 nan 8.230 nan 0.000 0.444 186 N N 3.617 122.302 118.700 -0.025 0.000 2.938 186 N HA -0.015 4.725 4.740 0.000 0.000 0.286 186 N C -1.348 173.751 175.510 -0.684 0.000 1.316 186 N CA 0.158 53.013 53.050 -0.325 0.000 1.063 186 N CB -0.040 38.191 38.487 -0.427 0.000 1.388 186 N HN 0.384 nan 8.380 nan 0.000 0.545 187 Y N -0.983 119.329 120.300 0.020 0.000 2.504 187 Y HA 0.179 4.729 4.550 0.000 0.000 0.344 187 Y C -0.523 175.427 175.900 0.084 0.000 1.023 187 Y CA -1.396 56.739 58.100 0.059 0.000 1.020 187 Y CB 1.298 39.814 38.460 0.093 0.000 1.282 187 Y HN 0.000 nan 8.280 nan 0.000 0.454 188 D N 4.415 124.955 120.400 0.234 0.000 2.443 188 D HA 0.287 4.927 4.640 0.000 0.000 0.221 188 D C -1.894 174.575 176.300 0.281 0.000 1.097 188 D CA -2.691 51.455 54.000 0.243 0.000 0.865 188 D CB 1.518 42.428 40.800 0.184 0.000 1.034 188 D HN 0.152 nan 8.370 nan 0.000 0.511 189 P HA -0.136 nan 4.420 nan 0.000 0.220 189 P C 1.385 178.918 177.300 0.389 0.000 1.148 189 P CA 0.524 63.873 63.100 0.415 0.000 0.803 189 P CB 0.078 31.960 31.700 0.304 0.000 0.782 190 F N 2.224 122.362 119.950 0.314 0.000 2.074 190 F HA -0.156 4.371 4.527 0.000 0.000 0.293 190 F C 2.367 178.213 175.800 0.078 0.000 1.116 190 F CA 2.489 60.614 58.000 0.207 0.000 1.212 190 F CB -1.169 37.904 39.000 0.122 0.000 0.998 190 F HN -0.060 nan 8.300 nan 0.000 0.471 191 T N -1.226 113.325 114.554 -0.006 0.000 2.821 191 T HA -0.211 4.139 4.350 0.000 0.000 0.267 191 T C 2.037 176.596 174.700 -0.235 0.000 1.046 191 T CA 1.633 63.637 62.100 -0.160 0.000 1.139 191 T CB -0.624 68.258 68.868 0.024 0.000 0.871 191 T HN 0.375 nan 8.240 nan 0.000 0.454 192 M N -0.212 119.245 119.600 -0.239 0.000 2.099 192 M HA 0.153 4.633 4.480 0.000 0.000 0.262 192 M C 1.410 177.297 176.300 -0.689 0.000 1.067 192 M CA 1.729 56.712 55.300 -0.529 0.000 1.124 192 M CB -0.191 31.956 32.600 -0.755 0.000 1.353 192 M HN 0.292 nan 8.290 nan 0.000 0.410 193 F N -1.789 118.102 119.950 -0.098 0.000 2.752 193 F HA 0.234 4.761 4.527 0.000 0.000 0.310 193 F C 1.639 177.325 175.800 -0.189 0.000 1.097 193 F CA 0.134 58.065 58.000 -0.115 0.000 1.238 193 F CB 0.177 39.135 39.000 -0.070 0.000 1.061 193 F HN -0.073 nan 8.300 nan 0.000 0.591 194 L N -1.107 120.007 121.223 -0.181 0.000 2.642 194 L HA 0.317 4.657 4.340 0.000 0.000 0.233 194 L C 2.375 178.948 176.870 -0.494 0.000 1.077 194 L CA 0.665 55.330 54.840 -0.292 0.000 0.879 194 L CB -0.315 41.642 42.059 -0.171 0.000 1.151 194 L HN 0.085 nan 8.230 nan 0.000 0.495 195 A N 1.481 123.873 122.820 -0.713 0.000 1.841 195 A HA -0.124 4.196 4.320 0.000 0.000 0.214 195 A C 1.108 178.548 177.584 -0.239 0.000 1.195 195 A CA 1.917 53.639 52.037 -0.525 0.000 0.611 195 A CB -0.477 18.255 19.000 -0.447 0.000 0.835 195 A HN 0.590 nan 8.150 nan 0.000 0.443 196 N N -0.758 117.825 118.700 -0.195 0.000 2.989 196 N HA 0.419 5.159 4.740 0.000 0.000 0.338 196 N C -1.340 174.113 175.510 -0.094 0.000 1.369 196 N CA -0.139 52.843 53.050 -0.112 0.000 0.794 196 N CB 0.129 38.562 38.487 -0.090 0.000 1.359 196 N HN 0.179 nan 8.380 nan 0.000 0.609 197 D N -2.440 117.924 120.400 -0.059 0.000 2.891 197 D HA 0.258 4.898 4.640 0.000 0.000 0.312 197 D C 0.357 176.641 176.300 -0.026 0.000 1.354 197 D CA -0.475 53.501 54.000 -0.041 0.000 0.838 197 D CB 0.600 41.380 40.800 -0.033 0.000 1.117 197 D HN 0.367 nan 8.370 nan 0.000 0.473 198 K N 0.364 120.739 120.400 -0.043 0.000 2.001 198 K HA 0.037 4.357 4.320 0.000 0.000 0.208 198 K C 0.787 177.376 176.600 -0.017 0.000 1.048 198 K CA 0.632 56.898 56.287 -0.035 0.000 0.932 198 K CB 0.125 32.592 32.500 -0.055 0.000 0.715 198 K HN 0.150 nan 8.250 nan 0.000 0.437 199 R N 1.364 121.845 120.500 -0.031 0.000 2.500 199 R HA 0.079 4.419 4.340 0.000 0.000 0.275 199 R C -0.027 176.373 176.300 0.166 0.000 1.051 199 R CA -0.306 55.815 56.100 0.034 0.000 1.088 199 R CB 0.843 31.083 30.300 -0.099 0.000 1.063 199 R HN 0.014 nan 8.270 nan 0.000 0.511 200 Q N 1.369 121.278 119.800 0.182 0.000 2.257 200 Q HA 0.157 4.497 4.340 0.000 0.000 0.255 200 Q C 0.089 176.208 176.000 0.199 0.000 0.920 200 Q CA -0.205 55.693 55.803 0.159 0.000 0.927 200 Q CB 1.782 30.584 28.738 0.106 0.000 1.229 200 Q HN 0.487 nan 8.270 nan 0.000 0.433 201 V N 3.391 123.345 119.914 0.067 0.000 2.307 201 V HA -0.112 4.008 4.120 0.000 0.000 0.245 201 V C 0.788 176.847 176.094 -0.059 0.000 1.045 201 V CA 1.363 63.575 62.300 -0.146 0.000 1.024 201 V CB -0.564 31.132 31.823 -0.212 0.000 0.651 201 V HN 0.752 nan 8.190 nan 0.000 0.449 202 R N 0.291 120.811 120.500 0.033 0.000 2.585 202 R HA 0.115 4.455 4.340 0.000 0.000 0.275 202 R C 0.731 177.052 176.300 0.036 0.000 1.018 202 R CA 0.712 56.843 56.100 0.052 0.000 1.072 202 R CB 0.525 30.888 30.300 0.105 0.000 0.953 202 R HN 0.430 nan 8.270 nan 0.000 0.419 203 V N -0.885 119.038 119.914 0.015 0.000 3.408 203 V HA 0.117 4.237 4.120 0.000 0.000 0.263 203 V C 0.434 176.532 176.094 0.006 0.000 1.503 203 V CA -0.334 61.972 62.300 0.009 0.000 1.046 203 V CB 0.529 32.342 31.823 -0.016 0.000 0.851 203 V HN 0.303 nan 8.190 nan 0.000 0.435 204 V N 3.277 123.197 119.914 0.009 0.000 2.530 204 V HA 0.372 4.492 4.120 0.000 0.000 0.282 204 V C -1.878 174.230 176.094 0.023 0.000 1.048 204 V CA -1.195 61.111 62.300 0.011 0.000 0.997 204 V CB 0.284 32.118 31.823 0.018 0.000 0.987 204 V HN 0.349 nan 8.190 nan 0.000 0.477 205 P HA 0.066 nan 4.420 nan 0.000 0.265 205 P C 0.202 177.515 177.300 0.022 0.000 1.187 205 P CA -0.019 63.092 63.100 0.018 0.000 0.766 205 P CB 0.394 32.099 31.700 0.009 0.000 0.820 206 Q N 0.216 120.031 119.800 0.026 0.000 2.280 206 Q HA 0.108 4.448 4.340 0.000 0.000 0.201 206 Q C 0.313 176.325 176.000 0.019 0.000 0.890 206 Q CA 0.476 56.296 55.803 0.029 0.000 0.947 206 Q CB 0.036 28.796 28.738 0.037 0.000 1.081 206 Q HN 0.643 nan 8.270 nan 0.000 0.502 207 T N -5.303 109.258 114.554 0.013 0.000 2.896 207 T HA 0.697 5.047 4.350 0.000 0.000 0.297 207 T C 0.822 175.524 174.700 0.003 0.000 1.108 207 T CA -0.265 61.839 62.100 0.008 0.000 1.004 207 T CB 1.754 70.626 68.868 0.008 0.000 1.159 207 T HN -0.109 nan 8.240 nan 0.000 0.499 208 A N 1.307 124.127 122.820 0.000 0.000 1.930 208 A HA 0.344 4.664 4.320 0.000 0.000 0.217 208 A C 0.884 178.466 177.584 -0.003 0.000 1.175 208 A CA 0.664 52.700 52.037 -0.003 0.000 0.627 208 A CB -0.715 18.282 19.000 -0.005 0.000 0.815 208 A HN 0.763 nan 8.150 nan 0.000 0.443 209 L N -0.417 120.806 121.223 -0.001 0.000 2.334 209 L HA 0.420 4.760 4.340 0.000 0.000 0.272 209 L C -2.575 174.297 176.870 0.002 0.000 1.020 209 L CA -2.394 52.446 54.840 -0.000 0.000 0.812 209 L CB 0.935 42.994 42.059 -0.000 0.000 1.264 209 L HN -0.076 nan 8.230 nan 0.000 0.439 210 P HA 0.047 nan 4.420 nan 0.000 0.266 210 P C -0.603 176.700 177.300 0.006 0.000 1.215 210 P CA -0.422 62.680 63.100 0.004 0.000 0.763 210 P CB 0.295 31.997 31.700 0.004 0.000 0.806 211 L N 5.738 126.965 121.223 0.007 0.000 2.455 211 L HA 0.046 4.386 4.340 0.000 0.000 0.272 211 L C -0.042 176.833 176.870 0.008 0.000 1.174 211 L CA -0.110 54.735 54.840 0.008 0.000 0.869 211 L CB 0.339 42.404 42.059 0.010 0.000 1.130 211 L HN 0.119 nan 8.230 nan 0.000 0.474 212 V N 5.316 125.234 119.914 0.007 0.000 2.637 212 V HA 0.439 4.559 4.120 0.000 0.000 0.296 212 V C 1.211 177.310 176.094 0.008 0.000 1.046 212 V CA 0.843 63.148 62.300 0.007 0.000 1.066 212 V CB 0.547 32.374 31.823 0.006 0.000 0.968 212 V HN 1.063 nan 8.190 nan 0.000 0.483 213 G N 3.574 112.380 108.800 0.009 0.000 2.176 213 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 213 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 213 G C 0.304 175.211 174.900 0.012 0.000 0.986 213 G CA 0.431 45.537 45.100 0.010 0.000 0.643 213 G HN 1.672 nan 8.290 nan 0.000 0.522 214 V N -3.774 116.148 119.914 0.012 0.000 3.415 214 V HA 0.669 4.789 4.120 0.000 0.000 0.315 214 V C 1.015 177.117 176.094 0.015 0.000 1.516 214 V CA 1.046 63.355 62.300 0.015 0.000 1.122 214 V CB 0.524 32.356 31.823 0.016 0.000 0.988 214 V HN 0.272 nan 8.190 nan 0.000 0.474 215 S N 0.755 116.463 115.700 0.013 0.000 2.603 215 S HA 0.455 4.925 4.470 0.000 0.000 0.232 215 S C 0.352 174.960 174.600 0.012 0.000 1.016 215 S CA -0.368 57.840 58.200 0.012 0.000 0.976 215 S CB 0.237 63.443 63.200 0.010 0.000 0.921 215 S HN 0.467 nan 8.310 nan 0.000 0.516 216 R N 0.968 121.476 120.500 0.013 0.000 2.575 216 R HA 0.557 4.897 4.340 0.000 0.000 0.293 216 R C 0.843 177.151 176.300 0.014 0.000 0.983 216 R CA 0.147 56.255 56.100 0.013 0.000 0.887 216 R CB 1.005 31.311 30.300 0.011 0.000 1.184 216 R HN 0.286 nan 8.270 nan 0.000 0.445 217 G N 2.784 111.593 108.800 0.016 0.000 2.634 217 G HA2 -0.444 3.516 3.960 0.000 0.000 0.309 217 G HA3 -0.444 3.516 3.960 0.000 0.000 0.309 217 G C 0.809 175.720 174.900 0.018 0.000 1.265 217 G CA 0.929 46.039 45.100 0.017 0.000 0.998 217 G HN 0.594 nan 8.290 nan 0.000 0.551 218 K N 1.434 121.844 120.400 0.017 0.000 2.585 218 K HA 0.039 4.359 4.320 0.000 0.000 0.194 218 K C 2.145 178.756 176.600 0.018 0.000 1.037 218 K CA 1.768 58.065 56.287 0.018 0.000 0.964 218 K CB -0.157 32.352 32.500 0.015 0.000 0.787 218 K HN 0.639 nan 8.250 nan 0.000 0.488 219 E N -0.573 119.637 120.200 0.017 0.000 2.478 219 E HA 0.008 4.358 4.350 0.000 0.000 0.194 219 E C 0.017 176.629 176.600 0.020 0.000 1.045 219 E CA 0.098 56.508 56.400 0.017 0.000 0.868 219 E CB 0.339 30.048 29.700 0.015 0.000 0.885 219 E HN 0.091 nan 8.360 nan 0.000 0.505 220 R N 1.497 122.011 120.500 0.022 0.000 2.457 220 R HA 0.256 4.596 4.340 0.000 0.000 0.284 220 R C -0.125 176.193 176.300 0.030 0.000 1.024 220 R CA -0.809 55.306 56.100 0.025 0.000 1.025 220 R CB 0.801 31.116 30.300 0.025 0.000 1.063 220 R HN -0.093 nan 8.270 nan 0.000 0.493 221 R N 2.810 123.330 120.500 0.032 0.000 2.537 221 R HA 0.119 4.459 4.340 0.000 0.000 0.280 221 R C -2.023 174.304 176.300 0.045 0.000 1.058 221 R CA -1.639 54.484 56.100 0.039 0.000 1.057 221 R CB -0.426 29.898 30.300 0.041 0.000 0.973 221 R HN 0.511 nan 8.270 nan 0.000 0.438 222 P HA 0.029 nan 4.420 nan 0.000 0.274 222 P C 0.754 178.105 177.300 0.085 0.000 1.237 222 P CA -0.600 62.543 63.100 0.071 0.000 0.793 222 P CB 0.666 32.416 31.700 0.082 0.000 0.977 223 L N 2.249 123.535 121.223 0.105 0.000 2.187 223 L HA -0.187 4.153 4.340 0.000 0.000 0.213 223 L C 2.295 179.281 176.870 0.194 0.000 1.100 223 L CA 2.392 57.296 54.840 0.107 0.000 0.765 223 L CB -1.431 40.700 42.059 0.120 0.000 0.904 223 L HN 0.504 nan 8.230 nan 0.000 0.437 224 S N -1.753 114.106 115.700 0.265 0.000 2.419 224 S HA -0.228 4.242 4.470 0.000 0.000 0.235 224 S C 1.734 176.366 174.600 0.052 0.000 1.019 224 S CA 1.249 59.627 58.200 0.298 0.000 0.982 224 S CB -0.766 62.591 63.200 0.262 0.000 0.789 224 S HN 0.521 nan 8.310 nan 0.000 0.490 225 D N 2.360 122.793 120.400 0.056 0.000 2.149 225 D HA 0.001 4.641 4.640 0.000 0.000 0.198 225 D C 2.251 178.557 176.300 0.010 0.000 0.990 225 D CA 1.481 55.503 54.000 0.037 0.000 0.839 225 D CB -0.669 40.169 40.800 0.064 0.000 0.948 225 D HN 0.582 nan 8.370 nan 0.000 0.460 226 A N -0.075 122.736 122.820 -0.015 0.000 1.855 226 A HA -0.186 4.134 4.320 0.000 0.000 0.215 226 A C 2.078 179.622 177.584 -0.066 0.000 1.191 226 A CA 1.066 53.057 52.037 -0.077 0.000 0.613 226 A CB -1.173 17.739 19.000 -0.147 0.000 0.829 226 A HN 0.242 nan 8.150 nan 0.000 0.442 227 Y N 0.056 120.295 120.300 -0.102 0.000 2.062 227 Y HA -0.303 4.247 4.550 0.000 0.000 0.276 227 Y C 2.972 178.746 175.900 -0.210 0.000 1.189 227 Y CA 1.711 59.749 58.100 -0.104 0.000 1.130 227 Y CB -0.461 37.875 38.460 -0.207 0.000 0.959 227 Y HN 0.349 nan 8.280 nan 0.000 0.499 228 A N -0.867 121.785 122.820 -0.279 0.000 1.930 228 A HA -0.165 4.155 4.320 0.000 0.000 0.217 228 A C 2.234 179.892 177.584 0.123 0.000 1.175 228 A CA 2.049 53.999 52.037 -0.146 0.000 0.627 228 A CB -1.138 17.791 19.000 -0.118 0.000 0.815 228 A HN 0.441 nan 8.150 nan 0.000 0.443 229 T N -0.478 114.081 114.554 0.009 0.000 2.746 229 T HA -0.129 4.221 4.350 0.000 0.000 0.267 229 T C 1.608 176.250 174.700 -0.096 0.000 1.039 229 T CA 1.480 63.458 62.100 -0.204 0.000 1.142 229 T CB -0.398 68.341 68.868 -0.214 0.000 0.866 229 T HN 0.457 nan 8.240 nan 0.000 0.444 230 F N 2.622 122.457 119.950 -0.192 0.000 2.154 230 F HA -0.072 4.455 4.527 0.000 0.000 0.301 230 F C 2.394 178.126 175.800 -0.113 0.000 1.087 230 F CA 0.665 58.552 58.000 -0.188 0.000 1.274 230 F CB -1.072 37.833 39.000 -0.158 0.000 1.009 230 F HN 0.160 nan 8.300 nan 0.000 0.485 231 A N 0.390 123.139 122.820 -0.118 0.000 1.877 231 A HA -0.158 4.162 4.320 0.000 0.000 0.216 231 A C 2.183 179.689 177.584 -0.130 0.000 1.186 231 A CA 1.659 53.606 52.037 -0.150 0.000 0.620 231 A CB -1.337 17.699 19.000 0.060 0.000 0.822 231 A HN 0.472 nan 8.150 nan 0.000 0.443 232 L N -0.660 120.520 121.223 -0.072 0.000 2.012 232 L HA -0.167 4.173 4.340 0.000 0.000 0.210 232 L C 2.330 179.106 176.870 -0.156 0.000 1.073 232 L CA 2.160 56.936 54.840 -0.107 0.000 0.748 232 L CB -0.481 41.430 42.059 -0.247 0.000 0.891 232 L HN 0.336 nan 8.230 nan 0.000 0.431 233 M N -1.505 118.004 119.600 -0.153 0.000 2.229 233 M HA -0.159 4.321 4.480 0.000 0.000 0.264 233 M C 2.199 178.426 176.300 -0.121 0.000 1.063 233 M CA 1.297 56.529 55.300 -0.113 0.000 1.114 233 M CB -0.955 31.583 32.600 -0.103 0.000 1.387 233 M HN 0.331 nan 8.290 nan 0.000 0.420 234 M N -0.089 119.389 119.600 -0.203 0.000 2.084 234 M HA -0.167 4.313 4.480 0.000 0.000 0.259 234 M C 2.501 178.674 176.300 -0.213 0.000 1.072 234 M CA 1.792 56.953 55.300 -0.233 0.000 1.107 234 M CB -1.590 30.788 32.600 -0.369 0.000 1.299 234 M HN 0.323 nan 8.290 nan 0.000 0.413 235 S N 0.636 116.170 115.700 -0.276 0.000 2.369 235 S HA -0.175 4.295 4.470 0.000 0.000 0.225 235 S C 1.986 176.419 174.600 -0.278 0.000 1.043 235 S CA 1.691 59.660 58.200 -0.384 0.000 1.074 235 S CB -0.391 62.475 63.200 -0.557 0.000 0.962 235 S HN 0.397 nan 8.310 nan 0.000 0.433 236 I N 0.980 121.430 120.570 -0.200 0.000 2.151 236 I HA -0.218 3.952 4.170 0.000 0.000 0.243 236 I C 2.687 178.718 176.117 -0.144 0.000 1.080 236 I CA 1.550 62.761 61.300 -0.150 0.000 1.339 236 I CB -0.757 37.185 38.000 -0.097 0.000 1.039 236 I HN 0.320 nan 8.210 nan 0.000 0.409 237 S N 0.253 115.885 115.700 -0.113 0.000 2.365 237 S HA -0.281 4.189 4.470 0.000 0.000 0.225 237 S C 1.714 176.239 174.600 -0.124 0.000 1.039 237 S CA 2.028 60.174 58.200 -0.090 0.000 1.033 237 S CB -0.400 62.769 63.200 -0.051 0.000 0.887 237 S HN 0.477 nan 8.310 nan 0.000 0.447 238 D N 0.726 121.048 120.400 -0.131 0.000 2.117 238 D HA -0.024 4.616 4.640 0.000 0.000 0.197 238 D C 2.058 178.267 176.300 -0.151 0.000 0.987 238 D CA 1.066 54.992 54.000 -0.124 0.000 0.829 238 D CB -0.280 40.449 40.800 -0.119 0.000 0.961 238 D HN 0.241 nan 8.370 nan 0.000 0.460 239 S N -0.603 114.989 115.700 -0.179 0.000 2.399 239 S HA -0.057 4.413 4.470 0.000 0.000 0.231 239 S C 1.857 176.341 174.600 -0.192 0.000 1.022 239 S CA 0.610 58.699 58.200 -0.185 0.000 0.983 239 S CB -0.066 63.032 63.200 -0.171 0.000 0.803 239 S HN 0.358 nan 8.310 nan 0.000 0.480 240 L N 0.294 121.381 121.223 -0.227 0.000 2.567 240 L HA 0.258 4.598 4.340 0.000 0.000 0.225 240 L C 1.239 177.961 176.870 -0.246 0.000 1.119 240 L CA 0.233 54.914 54.840 -0.265 0.000 0.871 240 L CB -0.856 40.989 42.059 -0.357 0.000 1.036 240 L HN 0.426 nan 8.230 nan 0.000 0.459 241 G N 1.586 110.267 108.800 -0.198 0.000 2.370 241 G HA2 -0.225 3.735 3.960 0.000 0.000 0.295 241 G HA3 -0.225 3.735 3.960 0.000 0.000 0.295 241 G C -0.028 174.754 174.900 -0.197 0.000 1.045 241 G CA 0.648 45.650 45.100 -0.163 0.000 1.199 241 G HN 0.324 nan 8.290 nan 0.000 0.513 242 T N -0.585 113.856 114.554 -0.188 0.000 2.739 242 T HA 0.634 4.984 4.350 0.000 0.000 0.303 242 T C -0.197 174.458 174.700 -0.074 0.000 1.389 242 T CA 0.192 62.170 62.100 -0.203 0.000 1.001 242 T CB 1.091 69.668 68.868 -0.485 0.000 1.436 242 T HN 1.077 nan 8.240 nan 0.000 0.500 243 N N -0.586 118.118 118.700 0.006 0.000 2.525 243 N HA 0.350 5.090 4.740 0.000 0.000 0.288 243 N C 1.470 177.070 175.510 0.149 0.000 1.242 243 N CA -0.346 52.744 53.050 0.067 0.000 0.905 243 N CB -0.156 38.374 38.487 0.071 0.000 1.258 243 N HN 0.650 nan 8.380 nan 0.000 0.551 244 C N -1.541 117.857 119.300 0.163 0.000 2.403 244 C HA -0.156 4.304 4.460 0.000 0.000 0.279 244 C C 2.326 177.486 174.990 0.283 0.000 1.269 244 C CA 1.259 60.426 59.018 0.249 0.000 1.774 244 C CB -2.033 25.864 27.740 0.261 0.000 1.993 244 C HN 0.928 nan 8.230 nan 0.000 0.496 245 T N -1.935 112.745 114.554 0.210 0.000 3.163 245 T HA -0.077 4.273 4.350 0.000 0.000 0.260 245 T C 1.218 176.018 174.700 0.167 0.000 1.156 245 T CA 0.543 62.740 62.100 0.161 0.000 1.072 245 T CB -0.697 68.237 68.868 0.109 0.000 0.937 245 T HN 0.489 nan 8.240 nan 0.000 0.528 246 F N 0.603 120.582 119.950 0.050 0.000 2.325 246 F HA 0.142 4.669 4.527 0.000 0.000 0.299 246 F C 1.886 177.686 175.800 -0.001 0.000 1.090 246 F CA -0.050 57.963 58.000 0.021 0.000 1.392 246 F CB -0.119 38.886 39.000 0.008 0.000 1.053 246 F HN 0.322 nan 8.300 nan 0.000 0.521 247 C N -1.976 117.309 119.300 -0.025 0.000 2.683 247 C HA 0.257 4.717 4.460 0.000 0.000 0.491 247 C C 0.411 175.239 174.990 -0.271 0.000 1.342 247 C CA -0.366 58.520 59.018 -0.221 0.000 2.476 247 C CB -0.483 27.115 27.740 -0.236 0.000 3.150 247 C HN 0.127 nan 8.230 nan 0.000 0.551 248 H N 1.640 120.705 119.070 -0.010 0.000 2.499 248 H HA 0.275 4.831 4.556 0.000 0.000 0.340 248 H C -0.756 174.542 175.328 -0.049 0.000 1.148 248 H CA -0.012 56.024 56.048 -0.019 0.000 1.215 248 H CB 0.917 30.790 29.762 0.186 0.000 1.529 248 H HN 0.178 nan 8.280 nan 0.000 0.510 249 N N 1.309 120.017 118.700 0.013 0.000 2.437 249 N HA 0.086 4.826 4.740 0.000 0.000 0.243 249 N C 0.747 176.119 175.510 -0.230 0.000 1.041 249 N CA -0.164 52.846 53.050 -0.066 0.000 0.940 249 N CB 0.971 39.418 38.487 -0.066 0.000 1.133 249 N HN 0.690 nan 8.380 nan 0.000 0.506 250 A N 3.678 126.307 122.820 -0.319 0.000 2.084 250 A HA -0.234 4.086 4.320 0.000 0.000 0.221 250 A C 1.877 179.050 177.584 -0.685 0.000 1.161 250 A CA 1.545 53.112 52.037 -0.782 0.000 0.653 250 A CB -0.643 18.071 19.000 -0.477 0.000 0.802 250 A HN 0.884 nan 8.150 nan 0.000 0.457 251 Q N -0.749 118.835 119.800 -0.359 0.000 2.173 251 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 251 Q C 0.390 176.218 176.000 -0.288 0.000 0.989 251 Q CA 1.722 57.371 55.803 -0.258 0.000 0.872 251 Q CB -0.071 28.576 28.738 -0.151 0.000 0.909 251 Q HN 0.541 nan 8.270 nan 0.000 0.420 252 T N -1.284 113.073 114.554 -0.329 0.000 3.348 252 T HA 0.278 4.628 4.350 0.000 0.000 0.328 252 T C -0.113 174.444 174.700 -0.240 0.000 0.913 252 T CA -0.649 61.296 62.100 -0.258 0.000 1.043 252 T CB -0.086 68.708 68.868 -0.124 0.000 1.021 252 T HN 0.147 nan 8.240 nan 0.000 0.461 253 F N 2.686 122.550 119.950 -0.142 0.000 2.120 253 F HA -0.059 4.468 4.527 0.000 0.000 0.300 253 F C 2.659 178.392 175.800 -0.111 0.000 1.095 253 F CA 1.786 59.662 58.000 -0.206 0.000 1.249 253 F CB -0.123 38.642 39.000 -0.391 0.000 0.995 253 F HN 0.705 nan 8.300 nan 0.000 0.480 254 E N 0.174 120.418 120.200 0.073 0.000 2.265 254 E HA -0.111 4.239 4.350 0.000 0.000 0.196 254 E C 0.429 177.035 176.600 0.009 0.000 0.996 254 E CA 0.792 57.219 56.400 0.045 0.000 0.832 254 E CB -0.737 28.995 29.700 0.053 0.000 0.756 254 E HN 0.256 nan 8.360 nan 0.000 0.491 255 S N 0.926 116.606 115.700 -0.032 0.000 2.525 255 S HA 0.331 4.801 4.470 0.000 0.000 0.278 255 S C -0.519 174.037 174.600 -0.073 0.000 1.234 255 S CA -0.908 57.295 58.200 0.005 0.000 1.058 255 S CB 0.500 63.702 63.200 0.003 0.000 0.983 255 S HN 0.234 nan 8.310 nan 0.000 0.495 256 W N 1.763 123.056 121.300 -0.011 0.000 1.941 256 W HA 0.616 5.276 4.660 0.000 0.000 0.629 256 W C 1.473 177.970 176.519 -0.037 0.000 1.517 256 W CA 0.704 58.029 57.345 -0.033 0.000 1.502 256 W CB -0.959 28.461 29.460 -0.067 0.000 3.266 256 W HN 0.976 nan 8.180 nan 0.000 0.765 257 G N 0.520 109.477 108.800 0.262 0.000 2.583 257 G HA2 -0.385 3.575 3.960 0.000 0.000 0.292 257 G HA3 -0.385 3.575 3.960 0.000 0.000 0.292 257 G C 0.908 175.848 174.900 0.067 0.000 1.203 257 G CA 0.795 45.963 45.100 0.113 0.000 0.987 257 G HN 0.434 nan 8.290 nan 0.000 0.554 258 K N 0.651 121.066 120.400 0.025 0.000 2.504 258 K HA 0.026 4.346 4.320 0.000 0.000 0.195 258 K C 2.024 178.618 176.600 -0.011 0.000 1.036 258 K CA 1.000 57.286 56.287 -0.002 0.000 0.984 258 K CB -0.069 32.417 32.500 -0.025 0.000 0.788 258 K HN 0.219 nan 8.250 nan 0.000 0.488 259 K N 0.060 120.452 120.400 -0.013 0.000 2.379 259 K HA 0.120 4.440 4.320 0.000 0.000 0.194 259 K C 0.356 176.910 176.600 -0.077 0.000 1.031 259 K CA 0.304 56.563 56.287 -0.046 0.000 1.037 259 K CB 0.816 33.283 32.500 -0.056 0.000 0.824 259 K HN -0.123 nan 8.250 nan 0.000 0.516 260 S N 0.811 116.469 115.700 -0.069 0.000 2.536 260 S HA 0.296 4.766 4.470 0.000 0.000 0.298 260 S C -0.125 174.434 174.600 -0.069 0.000 1.083 260 S CA -0.832 57.285 58.200 -0.137 0.000 0.995 260 S CB 2.192 65.250 63.200 -0.236 0.000 1.058 260 S HN 0.303 nan 8.310 nan 0.000 0.488 261 T N -0.088 114.392 114.554 -0.123 0.000 2.882 261 T HA 0.364 4.714 4.350 0.000 0.000 0.287 261 T C -2.213 172.450 174.700 -0.061 0.000 1.014 261 T CA -1.735 60.297 62.100 -0.113 0.000 1.049 261 T CB 0.538 69.273 68.868 -0.222 0.000 1.001 261 T HN 0.164 nan 8.240 nan 0.000 0.525 262 P HA -0.071 nan 4.420 nan 0.000 0.219 262 P C 1.364 178.680 177.300 0.027 0.000 1.146 262 P CA 0.876 63.990 63.100 0.022 0.000 0.808 262 P CB -0.000 31.702 31.700 0.005 0.000 0.779 263 Q N -1.085 118.657 119.800 -0.097 0.000 2.224 263 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 263 Q C 2.199 178.212 176.000 0.022 0.000 0.970 263 Q CA 1.045 56.797 55.803 -0.085 0.000 0.865 263 Q CB -0.694 27.824 28.738 -0.367 0.000 0.922 263 Q HN 0.219 nan 8.270 nan 0.000 0.445 264 R N 0.172 120.660 120.500 -0.019 0.000 2.073 264 R HA -0.150 4.190 4.340 0.000 0.000 0.234 264 R C 2.002 178.530 176.300 0.379 0.000 1.134 264 R CA 1.377 57.493 56.100 0.028 0.000 0.952 264 R CB -0.324 29.803 30.300 -0.288 0.000 0.850 264 R HN 0.320 nan 8.270 nan 0.000 0.433 265 A N 1.394 124.516 122.820 0.503 0.000 1.873 265 A HA -0.200 4.120 4.320 0.000 0.000 0.218 265 A C 2.190 180.122 177.584 0.580 0.000 1.193 265 A CA 1.786 54.121 52.037 0.498 0.000 0.629 265 A CB -0.707 18.482 19.000 0.315 0.000 0.826 265 A HN 0.386 nan 8.150 nan 0.000 0.447 266 I N -0.251 120.583 120.570 0.440 0.000 2.248 266 I HA -0.351 3.819 4.170 0.000 0.000 0.248 266 I C 2.919 179.372 176.117 0.560 0.000 1.107 266 I CA 1.215 62.780 61.300 0.443 0.000 1.373 266 I CB -0.392 37.719 38.000 0.185 0.000 1.055 266 I HN 0.398 nan 8.210 nan 0.000 0.418 267 A N -0.081 122.998 122.820 0.432 0.000 1.898 267 A HA -0.255 4.065 4.320 0.000 0.000 0.216 267 A C 2.086 179.888 177.584 0.362 0.000 1.181 267 A CA 1.245 53.504 52.037 0.371 0.000 0.620 267 A CB -1.134 18.005 19.000 0.232 0.000 0.819 267 A HN 0.638 nan 8.150 nan 0.000 0.442 268 W N -0.478 120.959 121.300 0.229 0.000 2.318 268 W HA -0.255 4.405 4.660 0.000 0.000 0.313 268 W C 1.924 178.468 176.519 0.042 0.000 1.221 268 W CA 2.149 59.557 57.345 0.104 0.000 1.266 268 W CB -0.424 29.073 29.460 0.061 0.000 1.150 268 W HN 0.465 nan 8.180 nan 0.000 0.496 269 W N 0.106 121.722 121.300 0.527 0.000 2.381 269 W HA -0.027 4.633 4.660 0.000 0.000 0.301 269 W C 2.673 179.243 176.519 0.084 0.000 1.205 269 W CA 1.643 59.224 57.345 0.394 0.000 1.285 269 W CB -1.121 28.661 29.460 0.536 0.000 1.133 269 W HN -0.003 nan 8.180 nan 0.000 0.521 270 G N 0.880 109.847 108.800 0.278 0.000 2.476 270 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 270 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 270 G C 1.398 176.115 174.900 -0.305 0.000 1.164 270 G CA 1.494 46.349 45.100 -0.408 0.000 0.768 270 G HN 0.242 nan 8.290 nan 0.000 0.560 271 I N 0.022 120.468 120.570 -0.207 0.000 2.264 271 I HA -0.183 3.987 4.170 0.000 0.000 0.248 271 I C 3.073 178.998 176.117 -0.320 0.000 1.111 271 I CA 1.098 62.244 61.300 -0.257 0.000 1.382 271 I CB -0.165 37.666 38.000 -0.283 0.000 1.060 271 I HN 0.052 nan 8.210 nan 0.000 0.418 272 R N 0.323 120.599 120.500 -0.373 0.000 2.062 272 R HA -0.122 4.218 4.340 0.000 0.000 0.231 272 R C 2.317 178.298 176.300 -0.532 0.000 1.136 272 R CA 1.411 57.331 56.100 -0.300 0.000 0.948 272 R CB -0.632 29.610 30.300 -0.096 0.000 0.845 272 R HN 0.287 nan 8.270 nan 0.000 0.430 273 M N 0.188 119.250 119.600 -0.896 0.000 2.106 273 M HA -0.209 4.271 4.480 0.000 0.000 0.259 273 M C 1.564 177.372 176.300 -0.819 0.000 1.068 273 M CA 1.730 56.116 55.300 -1.524 0.000 1.100 273 M CB 0.009 31.911 32.600 -1.164 0.000 1.351 273 M HN 0.052 nan 8.290 nan 0.000 0.404 274 V N 0.412 120.027 119.914 -0.498 0.000 2.358 274 V HA -0.254 3.866 4.120 0.000 0.000 0.246 274 V C 2.283 178.242 176.094 -0.224 0.000 1.047 274 V CA 1.936 64.058 62.300 -0.298 0.000 1.035 274 V CB -0.780 30.933 31.823 -0.184 0.000 0.658 274 V HN 0.509 nan 8.190 nan 0.000 0.452 275 R N -0.016 120.348 120.500 -0.226 0.000 2.081 275 R HA -0.187 4.153 4.340 0.000 0.000 0.235 275 R C 2.154 178.403 176.300 -0.085 0.000 1.131 275 R CA 1.887 57.901 56.100 -0.142 0.000 0.960 275 R CB -0.476 29.749 30.300 -0.125 0.000 0.856 275 R HN 0.563 nan 8.270 nan 0.000 0.436 276 D N 0.685 121.017 120.400 -0.112 0.000 2.077 276 D HA -0.141 4.499 4.640 0.000 0.000 0.193 276 D C 1.877 178.218 176.300 0.068 0.000 0.989 276 D CA 1.273 55.299 54.000 0.043 0.000 0.831 276 D CB -0.225 40.677 40.800 0.170 0.000 0.979 276 D HN 0.042 nan 8.370 nan 0.000 0.449 277 L N 0.050 121.203 121.223 -0.117 0.000 2.064 277 L HA -0.342 3.998 4.340 0.000 0.000 0.234 277 L C 2.367 179.278 176.870 0.068 0.000 1.103 277 L CA 1.985 56.764 54.840 -0.103 0.000 0.824 277 L CB -0.896 41.044 42.059 -0.199 0.000 0.919 277 L HN 0.210 nan 8.230 nan 0.000 0.447 278 N N -0.696 118.014 118.700 0.017 0.000 2.106 278 N HA -0.113 4.627 4.740 0.000 0.000 0.188 278 N C 1.869 177.415 175.510 0.060 0.000 1.029 278 N CA 1.444 54.520 53.050 0.043 0.000 0.848 278 N CB -0.218 38.276 38.487 0.011 0.000 1.007 278 N HN 0.348 nan 8.380 nan 0.000 0.423 279 M N 0.166 119.795 119.600 0.048 0.000 2.200 279 M HA -0.052 4.428 4.480 0.000 0.000 0.265 279 M C 0.798 177.129 176.300 0.052 0.000 1.066 279 M CA 1.212 56.534 55.300 0.037 0.000 1.127 279 M CB -0.077 32.538 32.600 0.024 0.000 1.379 279 M HN 0.054 nan 8.290 nan 0.000 0.420 280 N N -1.338 117.426 118.700 0.107 0.000 2.415 280 N HA 0.029 4.769 4.740 0.000 0.000 0.174 280 N C 0.877 176.312 175.510 -0.125 0.000 1.048 280 N CA 0.894 53.946 53.050 0.003 0.000 0.895 280 N CB 0.186 38.678 38.487 0.007 0.000 1.036 280 N HN 0.335 nan 8.380 nan 0.000 0.449 281 Y N -0.102 120.214 120.300 0.026 0.000 2.569 281 Y HA 0.353 4.903 4.550 0.000 0.000 0.278 281 Y C 1.854 177.768 175.900 0.024 0.000 1.130 281 Y CA 0.023 58.141 58.100 0.030 0.000 1.280 281 Y CB -0.261 38.218 38.460 0.032 0.000 1.379 281 Y HN -0.181 nan 8.280 nan 0.000 0.508 282 L N -0.476 120.864 121.223 0.194 0.000 2.131 282 L HA 0.008 4.348 4.340 0.000 0.000 0.206 282 L C 2.509 179.420 176.870 0.068 0.000 1.087 282 L CA 1.099 56.002 54.840 0.105 0.000 0.767 282 L CB -0.679 41.418 42.059 0.063 0.000 0.917 282 L HN 0.211 nan 8.230 nan 0.000 0.441 283 A N 0.522 123.380 122.820 0.063 0.000 1.930 283 A HA -0.037 4.283 4.320 0.000 0.000 0.217 283 A C -0.072 177.531 177.584 0.031 0.000 1.175 283 A CA 1.175 53.237 52.037 0.042 0.000 0.627 283 A CB -1.591 17.430 19.000 0.035 0.000 0.815 283 A HN 0.255 nan 8.150 nan 0.000 0.443 284 P HA -0.111 nan 4.420 nan 0.000 0.218 284 P C 1.142 178.455 177.300 0.022 0.000 1.149 284 P CA 0.707 63.816 63.100 0.014 0.000 0.817 284 P CB -0.204 31.494 31.700 -0.004 0.000 0.785 285 L N 0.163 121.408 121.223 0.037 0.000 2.551 285 L HA -0.164 4.176 4.340 0.000 0.000 0.230 285 L C 2.000 178.886 176.870 0.027 0.000 1.163 285 L CA 0.934 55.800 54.840 0.045 0.000 0.826 285 L CB -1.101 40.998 42.059 0.068 0.000 0.943 285 L HN 0.186 nan 8.230 nan 0.000 0.452 286 N N 1.093 119.804 118.700 0.019 0.000 2.453 286 N HA -0.141 4.599 4.740 0.000 0.000 0.183 286 N C 1.361 176.868 175.510 -0.005 0.000 1.041 286 N CA 1.231 54.286 53.050 0.008 0.000 0.900 286 N CB -0.054 38.441 38.487 0.014 0.000 0.961 286 N HN 0.270 nan 8.380 nan 0.000 0.443 287 A N -0.463 122.357 122.820 -0.001 0.000 2.302 287 A HA 0.320 4.640 4.320 0.000 0.000 0.219 287 A C 0.940 178.518 177.584 -0.009 0.000 1.243 287 A CA -0.140 51.894 52.037 -0.006 0.000 0.856 287 A CB 0.014 19.014 19.000 0.001 0.000 0.893 287 A HN 0.326 nan 8.150 nan 0.000 0.491 288 S N -1.055 114.635 115.700 -0.016 0.000 2.820 288 S HA 0.354 4.824 4.470 0.000 0.000 0.265 288 S C -0.090 174.447 174.600 -0.106 0.000 1.043 288 S CA -0.345 57.846 58.200 -0.014 0.000 1.245 288 S CB 0.004 63.236 63.200 0.054 0.000 1.187 288 S HN 0.337 nan 8.310 nan 0.000 0.673 289 L N 2.390 123.514 121.223 -0.165 0.000 2.333 289 L HA 0.581 4.921 4.340 0.000 0.000 0.269 289 L C -2.579 174.081 176.870 -0.351 0.000 1.010 289 L CA -2.693 51.935 54.840 -0.355 0.000 0.818 289 L CB 0.530 42.514 42.059 -0.125 0.000 1.306 289 L HN -0.152 nan 8.230 nan 0.000 0.430 290 P HA -0.081 nan 4.420 nan 0.000 0.263 290 P C 0.388 177.616 177.300 -0.120 0.000 1.175 290 P CA 0.112 63.057 63.100 -0.258 0.000 0.761 290 P CB 0.704 32.283 31.700 -0.202 0.000 0.794 291 A N 3.418 126.192 122.820 -0.078 0.000 2.084 291 A HA -0.220 4.100 4.320 0.000 0.000 0.221 291 A C 2.211 179.782 177.584 -0.020 0.000 1.161 291 A CA 2.133 54.146 52.037 -0.040 0.000 0.653 291 A CB -1.288 17.693 19.000 -0.031 0.000 0.802 291 A HN 0.644 nan 8.150 nan 0.000 0.457 292 S N -0.872 114.815 115.700 -0.021 0.000 2.423 292 S HA -0.093 4.377 4.470 0.000 0.000 0.231 292 S C 1.925 176.539 174.600 0.023 0.000 1.014 292 S CA 0.850 59.049 58.200 -0.000 0.000 0.965 292 S CB -0.311 62.893 63.200 0.007 0.000 0.785 292 S HN 0.546 nan 8.310 nan 0.000 0.495 293 R N 0.700 121.217 120.500 0.027 0.000 2.200 293 R HA 0.330 4.670 4.340 0.000 0.000 0.208 293 R C 0.895 177.267 176.300 0.120 0.000 1.033 293 R CA 0.068 56.213 56.100 0.075 0.000 1.000 293 R CB -0.649 29.687 30.300 0.060 0.000 0.906 293 R HN 0.469 nan 8.270 nan 0.000 0.462 294 L N -0.666 120.603 121.223 0.077 0.000 2.468 294 L HA 0.146 4.486 4.340 0.000 0.000 0.253 294 L C 1.341 178.302 176.870 0.153 0.000 1.237 294 L CA -0.093 54.810 54.840 0.105 0.000 0.823 294 L CB -0.024 42.063 42.059 0.046 0.000 1.124 294 L HN 0.055 nan 8.230 nan 0.000 0.504 295 G N -0.802 108.107 108.800 0.181 0.000 2.613 295 G HA2 0.300 4.260 3.960 0.000 0.000 0.303 295 G HA3 0.300 4.260 3.960 0.000 0.000 0.303 295 G C 0.403 175.318 174.900 0.024 0.000 1.312 295 G CA -0.657 44.523 45.100 0.134 0.000 1.036 295 G HN 0.580 nan 8.290 nan 0.000 0.513 296 R N -0.720 119.764 120.500 -0.027 0.000 2.369 296 R HA -0.014 4.326 4.340 0.000 0.000 0.200 296 R C 0.464 176.761 176.300 -0.005 0.000 1.046 296 R CA 0.726 56.808 56.100 -0.030 0.000 1.057 296 R CB 0.030 30.298 30.300 -0.054 0.000 0.888 296 R HN 0.481 nan 8.270 nan 0.000 0.474 297 Q N -1.269 118.544 119.800 0.021 0.000 2.141 297 Q HA 0.171 4.511 4.340 0.000 0.000 0.295 297 Q C 0.235 176.253 176.000 0.029 0.000 0.870 297 Q CA 0.065 55.880 55.803 0.019 0.000 1.096 297 Q CB 1.737 30.489 28.738 0.022 0.000 1.288 297 Q HN 0.331 nan 8.270 nan 0.000 0.418 298 G N 1.862 110.681 108.800 0.032 0.000 2.212 298 G HA2 -0.331 3.629 3.960 0.000 0.000 0.267 298 G HA3 -0.331 3.629 3.960 0.000 0.000 0.267 298 G C 0.099 175.026 174.900 0.046 0.000 1.002 298 G CA 0.838 45.957 45.100 0.032 0.000 0.729 298 G HN 0.506 nan 8.290 nan 0.000 0.517 299 E N 0.263 120.506 120.200 0.073 0.000 2.354 299 E HA 0.587 4.937 4.350 0.000 0.000 0.269 299 E C 0.510 177.153 176.600 0.072 0.000 1.036 299 E CA -0.030 56.414 56.400 0.074 0.000 0.876 299 E CB 1.261 31.020 29.700 0.099 0.000 1.009 299 E HN 0.877 nan 8.360 nan 0.000 0.416 300 A N 4.244 127.083 122.820 0.032 0.000 2.386 300 A HA 0.404 4.724 4.320 0.000 0.000 0.248 300 A C -2.181 175.347 177.584 -0.092 0.000 1.082 300 A CA -1.309 50.729 52.037 0.002 0.000 0.789 300 A CB -0.258 18.748 19.000 0.010 0.000 1.025 300 A HN 0.528 nan 8.150 nan 0.000 0.490 301 P HA 0.281 nan 4.420 nan 0.000 0.271 301 P C -0.503 176.644 177.300 -0.254 0.000 1.218 301 P CA 0.162 62.973 63.100 -0.481 0.000 0.780 301 P CB 0.591 31.990 31.700 -0.502 0.000 0.901 302 Q N 0.497 120.139 119.800 -0.265 0.000 2.633 302 Q HA 0.782 5.122 4.340 0.000 0.000 0.292 302 Q C -0.960 174.981 176.000 -0.098 0.000 1.089 302 Q CA -1.109 54.658 55.803 -0.059 0.000 0.811 302 Q CB 1.924 30.786 28.738 0.207 0.000 1.472 302 Q HN 0.435 nan 8.270 nan 0.000 0.464 303 A N 1.004 123.846 122.820 0.036 0.000 2.317 303 A HA 0.597 4.917 4.320 0.000 0.000 0.327 303 A C -1.165 176.521 177.584 0.170 0.000 1.178 303 A CA -0.508 51.538 52.037 0.015 0.000 0.817 303 A CB 0.533 19.516 19.000 -0.029 0.000 1.189 303 A HN 0.703 nan 8.150 nan 0.000 0.489 304 D N 0.075 120.540 120.400 0.108 0.000 2.627 304 D HA 0.303 4.943 4.640 0.000 0.000 0.259 304 D C 1.028 177.376 176.300 0.081 0.000 1.164 304 D CA -0.224 53.892 54.000 0.194 0.000 1.087 304 D CB -0.055 40.913 40.800 0.281 0.000 1.217 304 D HN 0.273 nan 8.370 nan 0.000 0.630 305 C N -1.020 118.316 119.300 0.060 0.000 2.425 305 C HA 0.007 4.467 4.460 0.000 0.000 0.277 305 C C 2.577 177.603 174.990 0.060 0.000 1.280 305 C CA 0.807 59.846 59.018 0.035 0.000 1.744 305 C CB -1.232 26.466 27.740 -0.069 0.000 1.989 305 C HN 0.661 nan 8.230 nan 0.000 0.491 306 R N 1.309 121.801 120.500 -0.013 0.000 2.091 306 R HA -0.165 4.175 4.340 0.000 0.000 0.238 306 R C 2.060 178.304 176.300 -0.094 0.000 1.136 306 R CA 2.188 58.221 56.100 -0.111 0.000 0.959 306 R CB -0.660 29.525 30.300 -0.193 0.000 0.856 306 R HN 0.524 nan 8.270 nan 0.000 0.437 307 T N -0.104 114.441 114.554 -0.015 0.000 2.653 307 T HA -0.288 4.062 4.350 0.000 0.000 0.267 307 T C 1.947 176.617 174.700 -0.051 0.000 1.037 307 T CA 1.743 63.843 62.100 0.001 0.000 1.159 307 T CB -0.470 68.376 68.868 -0.037 0.000 0.859 307 T HN 0.450 nan 8.240 nan 0.000 0.449 308 C N -0.100 119.166 119.300 -0.057 0.000 2.538 308 C HA 0.111 4.571 4.460 0.000 0.000 0.281 308 C C 2.633 177.512 174.990 -0.186 0.000 1.320 308 C CA -0.242 58.691 59.018 -0.143 0.000 1.714 308 C CB -0.983 26.654 27.740 -0.171 0.000 2.095 308 C HN 0.630 nan 8.230 nan 0.000 0.497 309 H N 0.651 119.648 119.070 -0.120 0.000 2.363 309 H HA -0.045 4.511 4.556 0.000 0.000 0.301 309 H C 0.592 175.804 175.328 -0.193 0.000 1.074 309 H CA 0.957 56.918 56.048 -0.145 0.000 1.354 309 H CB -0.290 29.393 29.762 -0.132 0.000 1.397 309 H HN 0.578 nan 8.280 nan 0.000 0.516 310 Q N -0.599 119.116 119.800 -0.141 0.000 2.439 310 Q HA -0.221 4.119 4.340 0.000 0.000 0.325 310 Q C 0.814 176.685 176.000 -0.215 0.000 1.372 310 Q CA 0.330 55.948 55.803 -0.308 0.000 0.909 310 Q CB -1.917 26.729 28.738 -0.152 0.000 1.167 310 Q HN 0.869 nan 8.270 nan 0.000 0.418 311 G N -2.377 106.307 108.800 -0.194 0.000 2.175 311 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 311 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 311 G C 0.099 174.902 174.900 -0.162 0.000 0.982 311 G CA -0.012 44.995 45.100 -0.156 0.000 0.641 311 G HN 0.453 nan 8.290 nan 0.000 0.527 312 V N 0.800 120.607 119.914 -0.177 0.000 2.680 312 V HA 0.616 4.736 4.120 0.000 0.000 0.309 312 V C 1.750 177.736 176.094 -0.180 0.000 1.052 312 V CA 0.232 62.348 62.300 -0.307 0.000 0.908 312 V CB 1.526 32.992 31.823 -0.595 0.000 1.001 312 V HN 0.657 nan 8.190 nan 0.000 0.431 313 T N 0.676 115.065 114.554 -0.274 0.000 2.720 313 T HA -0.067 4.283 4.350 0.000 0.000 0.268 313 T C 0.600 175.357 174.700 0.095 0.000 1.037 313 T CA 1.065 63.038 62.100 -0.212 0.000 1.144 313 T CB -0.112 68.481 68.868 -0.458 0.000 0.864 313 T HN 0.554 nan 8.240 nan 0.000 0.444 314 K N 2.262 122.653 120.400 -0.015 0.000 2.292 314 K HA 0.481 4.801 4.320 0.000 0.000 0.257 314 K C -3.088 173.405 176.600 -0.178 0.000 0.940 314 K CA -2.712 53.566 56.287 -0.015 0.000 0.811 314 K CB 2.007 34.498 32.500 -0.015 0.000 1.120 314 K HN 0.084 nan 8.250 nan 0.000 0.428 315 P HA 0.064 nan 4.420 nan 0.000 0.268 315 P C -0.151 177.074 177.300 -0.126 0.000 1.205 315 P CA -0.116 62.788 63.100 -0.327 0.000 0.771 315 P CB 0.391 31.819 31.700 -0.454 0.000 0.858 316 L N 1.665 122.864 121.223 -0.041 0.000 4.179 316 L HA -0.269 4.071 4.340 0.000 0.000 0.418 316 L C 0.078 177.157 176.870 0.348 0.000 1.168 316 L CA 0.240 55.182 54.840 0.170 0.000 0.972 316 L CB -2.385 39.748 42.059 0.124 0.000 2.005 316 L HN 0.406 nan 8.230 nan 0.000 0.935 317 F N -1.305 118.653 119.950 0.015 0.000 3.034 317 F HA -0.204 4.324 4.527 0.000 0.000 0.286 317 F C 1.630 177.454 175.800 0.039 0.000 0.804 317 F CA 1.814 59.832 58.000 0.030 0.000 1.161 317 F CB -1.800 37.222 39.000 0.037 0.000 1.317 317 F HN 0.418 nan 8.300 nan 0.000 0.453 318 G N -1.461 107.423 108.800 0.139 0.000 2.213 318 G HA2 0.081 4.041 3.960 0.000 0.000 0.236 318 G HA3 0.081 4.041 3.960 0.000 0.000 0.236 318 G C 0.441 175.415 174.900 0.122 0.000 0.991 318 G CA -0.013 45.150 45.100 0.106 0.000 0.629 318 G HN 1.664 nan 8.290 nan 0.000 0.517 319 A N 0.135 123.060 122.820 0.175 0.000 2.584 319 A HA 0.536 4.856 4.320 0.000 0.000 0.239 319 A C 0.761 178.454 177.584 0.181 0.000 1.043 319 A CA 1.824 53.971 52.037 0.182 0.000 0.756 319 A CB 0.297 19.472 19.000 0.292 0.000 0.963 319 A HN 1.885 nan 8.150 nan 0.000 0.511 320 S N 1.320 117.079 115.700 0.098 0.000 2.548 320 S HA 0.689 5.159 4.470 0.000 0.000 0.286 320 S C 0.228 174.848 174.600 0.033 0.000 1.098 320 S CA -0.877 57.375 58.200 0.088 0.000 0.930 320 S CB 1.019 64.258 63.200 0.065 0.000 1.070 320 S HN 0.627 nan 8.310 nan 0.000 0.480 321 R N 2.553 123.099 120.500 0.078 0.000 2.565 321 R HA 0.223 4.563 4.340 0.000 0.000 0.347 321 R C 1.253 177.657 176.300 0.174 0.000 1.010 321 R CA -0.267 55.912 56.100 0.132 0.000 1.126 321 R CB -0.843 29.610 30.300 0.256 0.000 1.331 321 R HN 0.623 nan 8.270 nan 0.000 0.552 322 L N 1.633 122.924 121.223 0.114 0.000 2.051 322 L HA -0.186 4.154 4.340 0.000 0.000 0.214 322 L C 2.001 178.926 176.870 0.093 0.000 1.076 322 L CA 2.010 56.913 54.840 0.105 0.000 0.758 322 L CB -0.097 42.004 42.059 0.070 0.000 0.890 322 L HN 0.029 nan 8.230 nan 0.000 0.433 323 K N -1.071 119.363 120.400 0.058 0.000 2.167 323 K HA -0.092 4.228 4.320 0.000 0.000 0.203 323 K C 1.595 178.190 176.600 -0.009 0.000 1.052 323 K CA 1.134 57.436 56.287 0.025 0.000 0.956 323 K CB -0.047 32.456 32.500 0.006 0.000 0.735 323 K HN 0.384 nan 8.250 nan 0.000 0.451 324 D N -0.408 119.974 120.400 -0.030 0.000 2.219 324 D HA -0.128 4.512 4.640 0.000 0.000 0.205 324 D C -0.004 176.044 176.300 -0.419 0.000 0.970 324 D CA 1.241 55.103 54.000 -0.231 0.000 0.851 324 D CB 0.093 40.731 40.800 -0.270 0.000 0.943 324 D HN 0.230 nan 8.370 nan 0.000 0.488 325 Y N -0.349 120.009 120.300 0.095 0.000 2.511 325 Y HA 0.247 4.797 4.550 0.000 0.000 0.356 325 Y C -1.762 174.193 175.900 0.093 0.000 1.002 325 Y CA -1.778 56.390 58.100 0.113 0.000 1.127 325 Y CB 1.501 40.092 38.460 0.218 0.000 1.137 325 Y HN -0.108 nan 8.280 nan 0.000 0.652 326 P HA -0.172 nan 4.420 nan 0.000 0.228 326 P C 0.923 178.293 177.300 0.116 0.000 1.151 326 P CA 1.191 64.357 63.100 0.111 0.000 0.770 326 P CB 0.382 32.121 31.700 0.065 0.000 0.786 327 E N 0.254 120.536 120.200 0.137 0.000 2.472 327 E HA -0.080 4.270 4.350 0.000 0.000 0.200 327 E C 1.537 178.206 176.600 0.116 0.000 1.046 327 E CA 0.615 57.085 56.400 0.117 0.000 0.871 327 E CB -0.821 28.945 29.700 0.110 0.000 0.806 327 E HN 0.353 nan 8.360 nan 0.000 0.533 328 L N -0.190 121.117 121.223 0.140 0.000 2.513 328 L HA 0.334 4.674 4.340 0.000 0.000 0.222 328 L C 1.022 177.951 176.870 0.098 0.000 1.096 328 L CA 0.405 55.319 54.840 0.123 0.000 0.857 328 L CB 0.474 42.622 42.059 0.148 0.000 1.026 328 L HN 0.229 nan 8.230 nan 0.000 0.469 329 G N -0.148 108.710 108.800 0.096 0.000 2.352 329 G HA2 0.199 4.159 3.960 0.000 0.000 0.305 329 G HA3 0.199 4.159 3.960 0.000 0.000 0.305 329 G C -3.280 171.661 174.900 0.069 0.000 1.537 329 G CA -0.834 44.311 45.100 0.076 0.000 0.959 329 G HN -0.320 nan 8.290 nan 0.000 0.668 330 P HA 0.377 nan 4.420 nan 0.000 0.288 330 P C 0.310 177.637 177.300 0.044 0.000 1.267 330 P CA -0.748 62.378 63.100 0.045 0.000 0.815 330 P CB 1.427 33.143 31.700 0.027 0.000 0.989 331 I N 1.823 122.421 120.570 0.047 0.000 2.664 331 I HA 0.037 4.207 4.170 0.000 0.000 0.284 331 I C 0.490 176.628 176.117 0.034 0.000 1.154 331 I CA 0.531 61.859 61.300 0.046 0.000 1.402 331 I CB -0.427 37.604 38.000 0.053 0.000 1.395 331 I HN 0.382 nan 8.210 nan 0.000 0.545 332 K N 0.000 120.420 120.400 0.034 0.000 2.780 332 K HA 0.000 4.320 4.320 0.000 0.000 0.191 332 K CA 0.000 56.302 56.287 0.025 0.000 0.838 332 K CB 0.000 32.515 32.500 0.025 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543