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 2wn3_1_C DATA FIRST_RESID 2 DATA SEQUENCE STQGLVQLLA NAQCHLRTST NYNGVHTQFN SALNYKNNGT NTIDGSEAWC DATA SEQUENCE SSIVDTNQYI VAGCEVPRTF MCVALQGRGD ADQWVTSYKI RYSLDNVSWF DATA SEQUENCE EYRNGAAVTG VTDRNTVVNH FFDTPIRARS IAIHPLTWNG HISLRCEFYT DATA SEQUENCE QPVQSSVTQV GADIYTGDNC ALNTGSGKRE VVVPVKFQFE FATLPKVALN DATA SEQUENCE FDQIDCTDAT NQTRIGVQPR NITTKGFDCV FYTWNENKVY SLRADYIATA DATA SEQUENCE LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.656 174.600 0.093 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.217 63.200 0.029 0.000 0.593 3 T N 0.183 114.758 114.554 0.035 0.000 3.176 3 T HA 0.398 4.754 4.350 0.011 0.000 0.263 3 T C 0.312 175.043 174.700 0.051 0.000 1.021 3 T CA 0.117 62.215 62.100 -0.004 0.000 0.905 3 T CB 0.160 68.815 68.868 -0.354 0.000 1.057 3 T HN 0.486 nan 8.240 nan 0.000 0.558 4 Q N 1.430 121.256 119.800 0.043 0.000 2.315 4 Q HA 0.391 4.738 4.340 0.011 0.000 0.289 4 Q C 1.487 177.520 176.000 0.054 0.000 1.044 4 Q CA 1.694 57.523 55.803 0.044 0.000 0.920 4 Q CB -0.295 28.456 28.738 0.023 0.000 1.214 4 Q HN 0.593 nan 8.270 nan 0.000 0.392 5 G N 2.758 111.591 108.800 0.055 0.000 2.179 5 G HA2 -0.251 3.715 3.960 0.011 0.000 0.260 5 G HA3 -0.251 3.715 3.960 0.011 0.000 0.260 5 G C -0.156 174.783 174.900 0.064 0.000 0.977 5 G CA 0.315 45.444 45.100 0.049 0.000 0.641 5 G HN 0.542 nan 8.290 nan 0.000 0.533 6 L N 0.482 121.764 121.223 0.098 0.000 2.375 6 L HA 0.649 4.996 4.340 0.011 0.000 0.268 6 L C 0.860 177.803 176.870 0.122 0.000 1.058 6 L CA -1.303 53.610 54.840 0.123 0.000 0.803 6 L CB 1.622 43.794 42.059 0.190 0.000 1.212 6 L HN -0.091 nan 8.230 nan 0.000 0.451 7 V N 1.489 121.448 119.914 0.076 0.000 2.488 7 V HA 0.079 4.206 4.120 0.011 0.000 0.277 7 V C 0.150 176.245 176.094 0.001 0.000 1.046 7 V CA -0.427 61.891 62.300 0.029 0.000 0.986 7 V CB 1.005 32.818 31.823 -0.018 0.000 0.989 7 V HN 0.709 nan 8.190 nan 0.000 0.475 8 Q N 3.736 123.514 119.800 -0.036 0.000 2.369 8 Q HA 0.148 4.494 4.340 0.011 0.000 0.247 8 Q C 0.654 176.584 176.000 -0.117 0.000 1.083 8 Q CA -0.449 55.240 55.803 -0.190 0.000 0.905 8 Q CB 1.048 29.718 28.738 -0.113 0.000 1.305 8 Q HN 0.608 nan 8.270 nan 0.000 0.465 9 L N 3.164 124.327 121.223 -0.100 0.000 1.994 9 L HA -0.209 4.138 4.340 0.011 0.000 0.208 9 L C 1.505 178.387 176.870 0.020 0.000 1.071 9 L CA 1.802 56.640 54.840 -0.003 0.000 0.745 9 L CB -0.223 41.888 42.059 0.088 0.000 0.892 9 L HN 0.628 nan 8.230 nan 0.000 0.431 10 L N -0.901 120.336 121.223 0.024 0.000 2.093 10 L HA -0.069 4.278 4.340 0.011 0.000 0.208 10 L C 2.585 179.465 176.870 0.017 0.000 1.085 10 L CA 1.704 56.564 54.840 0.034 0.000 0.755 10 L CB -1.248 40.832 42.059 0.035 0.000 0.904 10 L HN 0.257 nan 8.230 nan 0.000 0.435 11 A N -0.658 122.157 122.820 -0.007 0.000 1.972 11 A HA -0.180 4.147 4.320 0.011 0.000 0.219 11 A C 1.967 179.559 177.584 0.014 0.000 1.169 11 A CA 1.680 53.722 52.037 0.008 0.000 0.635 11 A CB -0.543 18.455 19.000 -0.002 0.000 0.810 11 A HN 0.523 nan 8.150 nan 0.000 0.446 12 N N -0.490 118.214 118.700 0.007 0.000 2.383 12 N HA 0.227 4.974 4.740 0.011 0.000 0.192 12 N C 0.624 176.145 175.510 0.020 0.000 1.141 12 N CA 0.763 53.820 53.050 0.012 0.000 0.851 12 N CB 0.141 38.631 38.487 0.004 0.000 0.976 12 N HN 0.564 nan 8.380 nan 0.000 0.465 13 A N 0.876 123.713 122.820 0.028 0.000 2.791 13 A HA -0.193 4.134 4.320 0.011 0.000 0.292 13 A C 1.171 178.779 177.584 0.040 0.000 1.487 13 A CA 0.652 52.713 52.037 0.039 0.000 0.760 13 A CB -1.566 17.458 19.000 0.039 0.000 1.031 13 A HN 0.291 nan 8.150 nan 0.000 0.503 14 Q N -1.539 118.282 119.800 0.035 0.000 2.360 14 Q HA 0.173 4.520 4.340 0.011 0.000 0.202 14 Q C 0.766 176.794 176.000 0.047 0.000 0.915 14 Q CA 1.237 57.059 55.803 0.030 0.000 0.943 14 Q CB 0.209 28.952 28.738 0.009 0.000 1.064 14 Q HN 1.352 nan 8.270 nan 0.000 0.511 15 C N -2.144 117.194 119.300 0.063 0.000 2.994 15 C HA 0.662 5.129 4.460 0.011 0.000 0.304 15 C C -0.053 174.996 174.990 0.099 0.000 1.273 15 C CA -1.372 57.695 59.018 0.082 0.000 1.537 15 C CB 1.058 28.846 27.740 0.081 0.000 2.001 15 C HN 0.373 nan 8.230 nan 0.000 0.471 16 H N 0.437 119.526 119.070 0.031 0.000 2.525 16 H HA 0.712 5.276 4.556 0.013 0.000 0.339 16 H C -0.907 174.424 175.328 0.006 0.000 1.109 16 H CA -0.234 55.826 56.048 0.021 0.000 1.352 16 H CB 0.621 30.392 29.762 0.016 0.000 1.461 16 H HN 0.734 nan 8.280 nan 0.000 0.533 17 L N 5.803 126.618 121.223 -0.680 0.000 2.325 17 L HA 0.474 4.821 4.340 0.011 0.000 0.281 17 L C -0.100 176.411 176.870 -0.597 0.000 1.004 17 L CA -0.640 53.921 54.840 -0.464 0.000 0.823 17 L CB 1.514 43.375 42.059 -0.330 0.000 1.236 17 L HN 0.559 nan 8.230 nan 0.000 0.415 18 R N 1.877 122.208 120.500 -0.281 0.000 2.494 18 R HA 0.656 5.003 4.340 0.011 0.000 0.305 18 R C -0.676 175.479 176.300 -0.242 0.000 0.959 18 R CA -0.317 55.685 56.100 -0.163 0.000 0.864 18 R CB 1.851 32.181 30.300 0.051 0.000 1.159 18 R HN 0.732 nan 8.270 nan 0.000 0.446 19 T N -0.079 114.269 114.554 -0.342 0.000 2.932 19 T HA 0.221 4.577 4.350 0.011 0.000 0.289 19 T C 1.206 175.645 174.700 -0.435 0.000 1.039 19 T CA -0.396 61.376 62.100 -0.548 0.000 1.024 19 T CB 1.752 70.154 68.868 -0.777 0.000 1.090 19 T HN 0.603 nan 8.240 nan 0.000 0.496 20 S N 1.099 116.358 115.700 -0.735 0.000 2.345 20 S HA 0.107 4.584 4.470 0.011 0.000 0.220 20 S C 1.076 175.529 174.600 -0.245 0.000 1.031 20 S CA 0.900 58.667 58.200 -0.723 0.000 0.996 20 S CB -0.970 61.599 63.200 -1.052 0.000 0.882 20 S HN 1.332 nan 8.310 nan 0.000 0.445 21 T N -0.518 113.995 114.554 -0.068 0.000 2.868 21 T HA 0.634 4.991 4.350 0.011 0.000 0.306 21 T C -1.747 173.092 174.700 0.231 0.000 1.224 21 T CA -1.096 61.024 62.100 0.034 0.000 1.012 21 T CB 1.659 70.523 68.868 -0.008 0.000 1.221 21 T HN 0.126 nan 8.240 nan 0.000 0.499 22 N N 0.625 119.423 118.700 0.162 0.000 2.354 22 N HA 0.308 5.055 4.740 0.011 0.000 0.287 22 N C -0.051 175.524 175.510 0.108 0.000 1.016 22 N CA -0.741 52.443 53.050 0.223 0.000 0.871 22 N CB 1.772 40.359 38.487 0.165 0.000 1.299 22 N HN 0.756 nan 8.380 nan 0.000 0.482 23 Y N 2.790 123.055 120.300 -0.058 0.000 2.114 23 Y HA -0.285 4.273 4.550 0.013 0.000 0.282 23 Y C 0.670 176.465 175.900 -0.175 0.000 1.165 23 Y CA 1.971 59.954 58.100 -0.195 0.000 1.148 23 Y CB 0.237 38.433 38.460 -0.439 0.000 0.972 23 Y HN 0.790 nan 8.280 nan 0.000 0.504 24 N N -3.296 115.373 118.700 -0.052 0.000 3.449 24 N HA 0.166 4.912 4.740 0.011 0.000 0.312 24 N C 0.655 176.237 175.510 0.119 0.000 1.557 24 N CA -0.078 52.950 53.050 -0.036 0.000 0.864 24 N CB 0.069 38.485 38.487 -0.118 0.000 1.799 24 N HN -0.039 nan 8.380 nan 0.000 0.554 25 G N -1.060 107.801 108.800 0.101 0.000 2.776 25 G HA2 0.129 4.096 3.960 0.011 0.000 0.209 25 G HA3 0.129 4.096 3.960 0.011 0.000 0.209 25 G C 0.719 175.717 174.900 0.163 0.000 1.145 25 G CA 0.997 46.165 45.100 0.114 0.000 0.791 25 G HN 0.932 nan 8.290 nan 0.000 0.530 26 V N -3.380 116.664 119.914 0.217 0.000 3.085 26 V HA 0.447 4.573 4.120 0.011 0.000 0.345 26 V C 0.415 176.528 176.094 0.032 0.000 1.397 26 V CA -0.515 61.873 62.300 0.148 0.000 1.165 26 V CB -0.682 31.200 31.823 0.099 0.000 1.153 26 V HN 0.182 nan 8.190 nan 0.000 0.495 27 H N 0.692 119.823 119.070 0.103 0.000 2.575 27 H HA 0.404 4.966 4.556 0.009 0.000 0.256 27 H C 1.155 176.565 175.328 0.137 0.000 1.162 27 H CA 0.469 56.569 56.048 0.086 0.000 0.969 27 H CB 0.401 30.218 29.762 0.091 0.000 1.796 27 H HN 0.646 nan 8.280 nan 0.000 0.607 28 T N -1.874 112.795 114.554 0.192 0.000 2.814 28 T HA -0.008 4.349 4.350 0.011 0.000 0.284 28 T C 1.687 176.441 174.700 0.090 0.000 0.998 28 T CA -0.763 61.422 62.100 0.142 0.000 0.935 28 T CB 1.001 69.798 68.868 -0.118 0.000 1.167 28 T HN 0.337 nan 8.240 nan 0.000 0.545 29 Q N -0.190 119.531 119.800 -0.132 0.000 2.439 29 Q HA -0.107 4.240 4.340 0.011 0.000 0.211 29 Q C 1.451 177.383 176.000 -0.113 0.000 0.978 29 Q CA 1.247 56.923 55.803 -0.212 0.000 0.897 29 Q CB -0.736 27.762 28.738 -0.400 0.000 0.956 29 Q HN 0.678 nan 8.270 nan 0.000 0.483 30 F N 2.128 122.015 119.950 -0.105 0.000 2.408 30 F HA -0.072 4.459 4.527 0.007 0.000 0.300 30 F C 0.958 176.586 175.800 -0.286 0.000 1.090 30 F CA 0.709 58.633 58.000 -0.127 0.000 1.427 30 F CB -0.297 38.660 39.000 -0.070 0.000 1.070 30 F HN 0.202 nan 8.300 nan 0.000 0.549 31 N N -1.246 117.313 118.700 -0.235 0.000 2.273 31 N HA 0.028 4.775 4.740 0.011 0.000 0.231 31 N C 1.377 176.571 175.510 -0.527 0.000 1.134 31 N CA 0.541 53.067 53.050 -0.873 0.000 0.856 31 N CB -0.077 38.027 38.487 -0.639 0.000 1.068 31 N HN 0.131 nan 8.380 nan 0.000 0.510 32 S N -1.347 114.234 115.700 -0.199 0.000 2.517 32 S HA 0.315 4.792 4.470 0.011 0.000 0.214 32 S C 1.026 175.630 174.600 0.006 0.000 0.991 32 S CA -0.506 57.679 58.200 -0.026 0.000 0.906 32 S CB 0.186 63.387 63.200 0.002 0.000 0.789 32 S HN 0.221 nan 8.310 nan 0.000 0.513 33 A N 2.301 125.131 122.820 0.017 0.000 2.511 33 A HA 0.466 4.793 4.320 0.011 0.000 0.242 33 A C 0.221 177.861 177.584 0.094 0.000 1.069 33 A CA -0.455 51.621 52.037 0.065 0.000 0.763 33 A CB -0.321 18.740 19.000 0.102 0.000 1.001 33 A HN 0.517 nan 8.150 nan 0.000 0.498 34 L N 2.745 123.997 121.223 0.047 0.000 2.615 34 L HA -0.088 4.258 4.340 0.011 0.000 0.284 34 L C 0.886 177.809 176.870 0.089 0.000 1.237 34 L CA 1.471 56.345 54.840 0.057 0.000 0.905 34 L CB -0.531 41.549 42.059 0.035 0.000 1.149 34 L HN 0.887 nan 8.230 nan 0.000 0.499 35 N N 1.871 120.626 118.700 0.092 0.000 2.828 35 N HA -0.338 4.408 4.740 0.011 0.000 0.248 35 N C -0.286 175.280 175.510 0.094 0.000 1.044 35 N CA 1.056 54.153 53.050 0.078 0.000 0.851 35 N CB -1.774 36.742 38.487 0.049 0.000 1.136 35 N HN 0.672 nan 8.380 nan 0.000 0.572 36 Y N 2.072 122.386 120.300 0.023 0.000 2.721 36 Y HA 0.075 4.629 4.550 0.005 0.000 0.329 36 Y C 0.492 176.403 175.900 0.018 0.000 1.211 36 Y CA 0.756 58.870 58.100 0.023 0.000 1.512 36 Y CB 0.418 38.899 38.460 0.035 0.000 1.249 36 Y HN -0.040 nan 8.280 nan 0.000 0.549 37 K N 5.286 125.339 120.400 -0.579 0.000 2.426 37 K HA 0.335 4.661 4.320 0.011 0.000 0.251 37 K C -0.939 175.248 176.600 -0.689 0.000 0.941 37 K CA -1.109 54.903 56.287 -0.459 0.000 0.808 37 K CB 1.524 33.900 32.500 -0.206 0.000 1.265 37 K HN 0.811 nan 8.250 nan 0.000 0.432 38 N N 0.049 118.504 118.700 -0.409 0.000 3.369 38 N HA 0.148 4.894 4.740 0.011 0.000 0.362 38 N C -0.951 174.484 175.510 -0.125 0.000 1.523 38 N CA -0.791 52.093 53.050 -0.276 0.000 0.684 38 N CB -0.005 38.400 38.487 -0.137 0.000 1.796 38 N HN 0.302 nan 8.380 nan 0.000 0.641 39 N N -0.737 117.924 118.700 -0.065 0.000 2.399 39 N HA 0.213 4.960 4.740 0.011 0.000 0.259 39 N C 0.701 176.195 175.510 -0.025 0.000 1.160 39 N CA 0.115 53.141 53.050 -0.039 0.000 0.946 39 N CB 0.341 38.815 38.487 -0.022 0.000 1.156 39 N HN 0.721 nan 8.380 nan 0.000 0.489 40 G N 1.533 110.317 108.800 -0.027 0.000 2.650 40 G HA2 -0.169 3.798 3.960 0.011 0.000 0.214 40 G HA3 -0.169 3.798 3.960 0.011 0.000 0.214 40 G C 1.226 176.122 174.900 -0.007 0.000 1.136 40 G CA 1.033 46.124 45.100 -0.015 0.000 0.789 40 G HN 0.648 nan 8.290 nan 0.000 0.536 41 T N -3.144 111.406 114.554 -0.008 0.000 3.060 41 T HA 0.173 4.529 4.350 0.011 0.000 0.249 41 T C 0.590 175.290 174.700 0.001 0.000 1.079 41 T CA -0.288 61.810 62.100 -0.003 0.000 1.013 41 T CB 0.235 69.100 68.868 -0.005 0.000 0.975 41 T HN 0.058 nan 8.240 nan 0.000 0.518 42 N N 1.461 120.161 118.700 0.001 0.000 2.346 42 N HA 0.268 5.014 4.740 0.011 0.000 0.289 42 N C 0.912 176.429 175.510 0.012 0.000 1.027 42 N CA -0.086 52.968 53.050 0.007 0.000 0.864 42 N CB 2.297 40.787 38.487 0.006 0.000 1.370 42 N HN 0.238 nan 8.380 nan 0.000 0.481 43 T N 0.363 114.927 114.554 0.018 0.000 3.055 43 T HA -0.050 4.306 4.350 0.011 0.000 0.265 43 T C 1.860 176.579 174.700 0.033 0.000 1.111 43 T CA 0.668 62.783 62.100 0.025 0.000 1.118 43 T CB -0.414 68.473 68.868 0.031 0.000 0.909 43 T HN 0.642 nan 8.240 nan 0.000 0.501 44 I N 0.956 121.544 120.570 0.031 0.000 2.676 44 I HA 0.020 4.197 4.170 0.011 0.000 0.259 44 I C 1.566 177.710 176.117 0.044 0.000 1.194 44 I CA 1.239 62.563 61.300 0.040 0.000 1.473 44 I CB -0.428 37.592 38.000 0.034 0.000 1.096 44 I HN 0.074 nan 8.210 nan 0.000 0.443 45 D N 0.971 121.392 120.400 0.035 0.000 2.340 45 D HA 0.249 4.896 4.640 0.011 0.000 0.220 45 D C 1.218 177.534 176.300 0.027 0.000 1.039 45 D CA 0.699 54.726 54.000 0.046 0.000 0.866 45 D CB 0.010 40.842 40.800 0.052 0.000 0.913 45 D HN 0.551 nan 8.370 nan 0.000 0.523 46 G N 0.820 109.608 108.800 -0.020 0.000 2.512 46 G HA2 -0.194 3.773 3.960 0.011 0.000 0.240 46 G HA3 -0.194 3.773 3.960 0.011 0.000 0.240 46 G C -0.146 174.624 174.900 -0.218 0.000 1.246 46 G CA 0.150 45.139 45.100 -0.185 0.000 0.919 46 G HN 0.886 nan 8.290 nan 0.000 0.577 47 S N -0.238 115.198 115.700 -0.441 0.000 2.585 47 S HA 0.631 5.107 4.470 0.011 0.000 0.277 47 S C 0.084 174.695 174.600 0.018 0.000 1.241 47 S CA 0.029 58.088 58.200 -0.235 0.000 1.041 47 S CB 1.958 64.959 63.200 -0.332 0.000 0.987 47 S HN 0.679 nan 8.310 nan 0.000 0.512 48 E N 1.262 121.528 120.200 0.111 0.000 2.261 48 E HA 0.503 4.860 4.350 0.011 0.000 0.308 48 E C -0.118 176.590 176.600 0.180 0.000 1.400 48 E CA -0.279 56.290 56.400 0.283 0.000 1.542 48 E CB -0.132 29.684 29.700 0.193 0.000 1.369 48 E HN 0.766 nan 8.360 nan 0.000 0.493 49 A N 1.267 124.127 122.820 0.067 0.000 2.549 49 A HA 0.175 4.502 4.320 0.011 0.000 0.297 49 A C -2.080 175.525 177.584 0.034 0.000 0.983 49 A CA -1.074 50.988 52.037 0.042 0.000 0.654 49 A CB 0.096 19.117 19.000 0.035 0.000 1.319 49 A HN 0.384 nan 8.150 nan 0.000 0.428 50 W N 2.010 123.268 121.300 -0.070 0.000 2.266 50 W HA 0.571 5.240 4.660 0.015 0.000 0.317 50 W C -0.650 175.871 176.519 0.003 0.000 1.310 50 W CA -0.403 56.912 57.345 -0.050 0.000 1.207 50 W CB 0.734 30.150 29.460 -0.075 0.000 1.199 50 W HN 0.775 nan 8.180 nan 0.000 0.544 51 C N 6.112 125.025 119.300 -0.645 0.000 2.441 51 C HA 0.584 5.051 4.460 0.011 0.000 0.318 51 C C 0.649 175.185 174.990 -0.756 0.000 1.222 51 C CA -0.789 57.804 59.018 -0.708 0.000 1.474 51 C CB 0.550 28.122 27.740 -0.281 0.000 2.125 51 C HN 0.745 nan 8.230 nan 0.000 0.479 52 S N 1.636 116.859 115.700 -0.795 0.000 2.608 52 S HA 0.293 4.769 4.470 0.011 0.000 0.261 52 S C 0.991 175.591 174.600 -0.001 0.000 1.314 52 S CA 0.271 58.247 58.200 -0.373 0.000 0.992 52 S CB 0.921 63.850 63.200 -0.451 0.000 0.935 52 S HN 1.054 nan 8.310 nan 0.000 0.564 53 S N 0.579 116.292 115.700 0.023 0.000 2.475 53 S HA 0.273 4.749 4.470 0.011 0.000 0.224 53 S C 0.440 175.042 174.600 0.002 0.000 1.042 53 S CA -0.342 57.904 58.200 0.077 0.000 0.935 53 S CB -0.619 62.577 63.200 -0.008 0.000 0.801 53 S HN 0.678 nan 8.310 nan 0.000 0.509 54 I N 2.412 122.931 120.570 -0.084 0.000 2.359 54 I HA 0.374 4.551 4.170 0.011 0.000 0.294 54 I C -1.053 174.910 176.117 -0.257 0.000 0.987 54 I CA -0.874 60.354 61.300 -0.119 0.000 1.225 54 I CB 2.027 39.974 38.000 -0.089 0.000 1.366 54 I HN -0.028 nan 8.210 nan 0.000 0.466 55 V N 6.048 125.802 119.914 -0.267 0.000 2.277 55 V HA 0.339 4.466 4.120 0.011 0.000 0.269 55 V C -0.562 175.399 176.094 -0.222 0.000 1.036 55 V CA -0.229 61.800 62.300 -0.451 0.000 0.821 55 V CB 0.345 31.901 31.823 -0.446 0.000 1.052 55 V HN 0.883 nan 8.190 nan 0.000 0.462 56 D N 2.256 122.503 120.400 -0.255 0.000 2.768 56 D HA 0.163 4.810 4.640 0.011 0.000 0.327 56 D C 0.566 176.920 176.300 0.090 0.000 1.302 56 D CA 0.128 54.153 54.000 0.042 0.000 0.897 56 D CB 1.390 42.215 40.800 0.043 0.000 1.420 56 D HN 0.246 nan 8.370 nan 0.000 0.494 57 T N -2.572 112.121 114.554 0.233 0.000 3.235 57 T HA 0.205 4.562 4.350 0.011 0.000 0.251 57 T C 0.118 174.943 174.700 0.208 0.000 1.060 57 T CA -0.230 62.034 62.100 0.274 0.000 0.949 57 T CB -0.662 68.359 68.868 0.256 0.000 1.020 57 T HN 0.344 nan 8.240 nan 0.000 0.564 58 N N 1.068 119.854 118.700 0.143 0.000 2.187 58 N HA 0.123 4.869 4.740 0.011 0.000 0.212 58 N C -0.027 175.583 175.510 0.167 0.000 1.152 58 N CA -0.116 53.039 53.050 0.175 0.000 0.872 58 N CB 0.504 39.062 38.487 0.117 0.000 1.025 58 N HN 0.452 nan 8.380 nan 0.000 0.514 59 Q N 0.778 120.624 119.800 0.077 0.000 2.256 59 Q HA 0.351 4.698 4.340 0.011 0.000 0.232 59 Q C -0.386 175.623 176.000 0.015 0.000 0.965 59 Q CA -0.312 55.464 55.803 -0.045 0.000 0.908 59 Q CB 1.040 29.740 28.738 -0.064 0.000 1.209 59 Q HN 0.288 nan 8.270 nan 0.000 0.489 60 Y N -2.315 117.978 120.300 -0.011 0.000 2.687 60 Y HA 0.626 5.184 4.550 0.013 0.000 0.338 60 Y C -1.657 173.993 175.900 -0.415 0.000 1.189 60 Y CA -1.238 56.689 58.100 -0.288 0.000 1.097 60 Y CB 0.841 38.792 38.460 -0.849 0.000 1.342 60 Y HN 0.548 nan 8.280 nan 0.000 0.461 61 I N 2.637 123.065 120.570 -0.237 0.000 2.466 61 I HA 0.745 4.922 4.170 0.011 0.000 0.289 61 I C -1.577 174.502 176.117 -0.063 0.000 1.026 61 I CA -1.091 59.959 61.300 -0.417 0.000 1.078 61 I CB 1.502 39.085 38.000 -0.694 0.000 1.249 61 I HN 0.616 nan 8.210 nan 0.000 0.429 62 V N 7.100 126.996 119.914 -0.029 0.000 2.435 62 V HA 0.712 4.839 4.120 0.011 0.000 0.290 62 V C 0.280 176.379 176.094 0.008 0.000 1.030 62 V CA -0.548 61.772 62.300 0.033 0.000 0.881 62 V CB 1.319 33.173 31.823 0.051 0.000 0.983 62 V HN 0.808 nan 8.190 nan 0.000 0.445 63 A N 3.406 126.227 122.820 0.001 0.000 2.288 63 A HA 0.854 5.180 4.320 0.011 0.000 0.320 63 A C 0.251 177.840 177.584 0.009 0.000 1.217 63 A CA -0.161 51.868 52.037 -0.013 0.000 0.840 63 A CB 1.090 20.057 19.000 -0.056 0.000 1.179 63 A HN 1.105 nan 8.150 nan 0.000 0.504 64 G N 0.480 109.325 108.800 0.076 0.000 2.530 64 G HA2 0.517 4.483 3.960 0.011 0.000 0.316 64 G HA3 0.517 4.483 3.960 0.011 0.000 0.316 64 G C -0.866 174.090 174.900 0.094 0.000 1.298 64 G CA -0.313 44.845 45.100 0.096 0.000 0.948 64 G HN 0.820 nan 8.290 nan 0.000 0.486 65 C N 1.541 120.889 119.300 0.080 0.000 2.417 65 C HA 0.403 4.870 4.460 0.011 0.000 0.324 65 C C 1.412 176.427 174.990 0.042 0.000 1.240 65 C CA -0.503 58.552 59.018 0.061 0.000 1.632 65 C CB 1.536 29.312 27.740 0.059 0.000 2.241 65 C HN 0.944 nan 8.230 nan 0.000 0.499 66 E N 0.722 120.940 120.200 0.030 0.000 2.216 66 E HA -0.023 4.334 4.350 0.011 0.000 0.192 66 E C 0.093 176.699 176.600 0.010 0.000 0.988 66 E CA 0.854 57.264 56.400 0.018 0.000 0.834 66 E CB 0.255 29.963 29.700 0.012 0.000 0.772 66 E HN 0.496 nan 8.360 nan 0.000 0.479 67 V N 3.394 123.311 119.914 0.006 0.000 2.394 67 V HA 0.173 4.300 4.120 0.011 0.000 0.282 67 V C -2.275 173.814 176.094 -0.009 0.000 1.031 67 V CA -2.118 60.180 62.300 -0.004 0.000 0.881 67 V CB 1.123 32.940 31.823 -0.011 0.000 0.982 67 V HN -0.027 nan 8.190 nan 0.000 0.451 68 P HA 0.201 nan 4.420 nan 0.000 0.266 68 P C -0.574 176.701 177.300 -0.041 0.000 1.195 68 P CA 0.013 63.111 63.100 -0.004 0.000 0.768 68 P CB 0.471 32.169 31.700 -0.002 0.000 0.838 69 R N 1.213 121.676 120.500 -0.062 0.000 2.854 69 R HA 0.534 4.881 4.340 0.011 0.000 0.271 69 R C -0.522 175.672 176.300 -0.176 0.000 0.994 69 R CA -0.636 55.331 56.100 -0.222 0.000 0.945 69 R CB 0.685 30.633 30.300 -0.586 0.000 1.194 69 R HN 0.253 nan 8.270 nan 0.000 0.476 70 T N 2.578 117.017 114.554 -0.192 0.000 2.781 70 T HA 0.394 4.751 4.350 0.011 0.000 0.305 70 T C -0.376 174.252 174.700 -0.120 0.000 1.001 70 T CA -0.251 61.802 62.100 -0.078 0.000 0.950 70 T CB -0.205 68.645 68.868 -0.030 0.000 0.955 70 T HN 0.161 nan 8.240 nan 0.000 0.471 71 F N 4.103 124.042 119.950 -0.019 0.000 2.444 71 F HA 0.253 4.786 4.527 0.010 0.000 0.360 71 F C 1.508 177.450 175.800 0.237 0.000 1.106 71 F CA -0.787 57.270 58.000 0.094 0.000 1.170 71 F CB 0.850 39.855 39.000 0.009 0.000 1.113 71 F HN 0.416 nan 8.300 nan 0.000 0.521 72 M N 2.079 121.901 119.600 0.370 0.000 2.447 72 M HA 0.109 4.596 4.480 0.011 0.000 0.266 72 M C 0.318 176.663 176.300 0.076 0.000 1.120 72 M CA 0.602 56.072 55.300 0.285 0.000 1.166 72 M CB -0.296 32.425 32.600 0.202 0.000 1.349 72 M HN 0.564 nan 8.290 nan 0.000 0.463 73 C N -0.001 119.288 119.300 -0.018 0.000 3.171 73 C HA 0.686 5.153 4.460 0.011 0.000 0.336 73 C C -1.268 173.669 174.990 -0.089 0.000 1.198 73 C CA -0.886 57.788 59.018 -0.574 0.000 1.319 73 C CB 1.236 28.217 27.740 -1.265 0.000 1.682 73 C HN 0.177 nan 8.230 nan 0.000 0.497 74 V N 5.073 124.808 119.914 -0.297 0.000 2.495 74 V HA 0.876 5.002 4.120 0.011 0.000 0.298 74 V C 0.205 176.235 176.094 -0.106 0.000 1.031 74 V CA 0.397 62.629 62.300 -0.114 0.000 0.871 74 V CB 1.509 33.337 31.823 0.008 0.000 0.988 74 V HN 1.508 nan 8.190 nan 0.000 0.432 75 A N 6.709 129.488 122.820 -0.068 0.000 2.304 75 A HA 0.830 5.157 4.320 0.011 0.000 0.323 75 A C -1.038 176.490 177.584 -0.093 0.000 1.195 75 A CA -0.522 51.514 52.037 -0.002 0.000 0.826 75 A CB 1.247 20.338 19.000 0.151 0.000 1.184 75 A HN 0.986 nan 8.150 nan 0.000 0.496 76 L N 1.325 122.525 121.223 -0.039 0.000 2.330 76 L HA 0.702 5.048 4.340 0.011 0.000 0.271 76 L C -0.172 176.707 176.870 0.014 0.000 1.013 76 L CA -0.051 54.757 54.840 -0.052 0.000 0.816 76 L CB 1.879 43.908 42.059 -0.050 0.000 1.287 76 L HN 0.855 nan 8.230 nan 0.000 0.435 77 Q N 1.322 121.139 119.800 0.027 0.000 2.377 77 Q HA 0.598 4.944 4.340 0.011 0.000 0.279 77 Q C -0.683 175.372 176.000 0.091 0.000 1.049 77 Q CA -0.558 55.272 55.803 0.045 0.000 0.825 77 Q CB 1.922 30.684 28.738 0.041 0.000 1.401 77 Q HN 0.875 nan 8.270 nan 0.000 0.404 78 G N 1.352 110.215 108.800 0.105 0.000 2.553 78 G HA2 0.241 4.208 3.960 0.011 0.000 0.278 78 G HA3 0.241 4.208 3.960 0.011 0.000 0.278 78 G C -0.753 174.252 174.900 0.175 0.000 1.349 78 G CA -0.500 44.731 45.100 0.219 0.000 1.037 78 G HN 0.649 nan 8.290 nan 0.000 0.508 79 R N -0.545 120.080 120.500 0.209 0.000 2.389 79 R HA 0.328 4.674 4.340 0.011 0.000 0.295 79 R C 1.475 177.856 176.300 0.136 0.000 1.075 79 R CA 0.358 56.543 56.100 0.141 0.000 1.005 79 R CB 0.635 30.995 30.300 0.100 0.000 0.987 79 R HN 0.483 nan 8.270 nan 0.000 0.452 80 G N 2.683 111.548 108.800 0.109 0.000 2.448 80 G HA2 -0.212 3.755 3.960 0.011 0.000 0.218 80 G HA3 -0.212 3.755 3.960 0.011 0.000 0.218 80 G C 0.588 175.529 174.900 0.070 0.000 1.135 80 G CA 0.710 45.861 45.100 0.086 0.000 0.784 80 G HN 0.864 nan 8.290 nan 0.000 0.543 81 D N -0.568 119.870 120.400 0.064 0.000 2.433 81 D HA 0.452 5.099 4.640 0.011 0.000 0.211 81 D C 0.690 177.016 176.300 0.043 0.000 1.114 81 D CA 0.488 54.513 54.000 0.043 0.000 0.837 81 D CB 0.557 41.372 40.800 0.026 0.000 0.984 81 D HN 0.280 nan 8.370 nan 0.000 0.505 82 A N 0.104 122.961 122.820 0.062 0.000 2.609 82 A HA 0.428 4.755 4.320 0.011 0.000 0.291 82 A C -1.536 176.113 177.584 0.108 0.000 1.096 82 A CA -0.735 51.333 52.037 0.052 0.000 0.684 82 A CB 1.247 20.244 19.000 -0.006 0.000 1.282 82 A HN -0.115 nan 8.150 nan 0.000 0.412 83 D N 1.888 122.337 120.400 0.083 0.000 2.688 83 D HA 0.339 4.985 4.640 0.011 0.000 0.228 83 D C -0.492 175.680 176.300 -0.213 0.000 1.116 83 D CA 0.856 54.922 54.000 0.110 0.000 1.023 83 D CB 0.054 40.894 40.800 0.067 0.000 1.100 83 D HN 0.418 nan 8.370 nan 0.000 0.487 84 Q N 1.025 120.795 119.800 -0.050 0.000 2.305 84 Q HA 0.601 4.948 4.340 0.011 0.000 0.271 84 Q C -1.086 174.972 176.000 0.097 0.000 1.046 84 Q CA -1.087 54.614 55.803 -0.169 0.000 0.798 84 Q CB 2.312 31.006 28.738 -0.074 0.000 1.286 84 Q HN 0.376 nan 8.270 nan 0.000 0.435 85 W N -0.206 121.147 121.300 0.089 0.000 3.059 85 W HA 0.652 5.311 4.660 -0.002 0.000 0.329 85 W C -2.181 174.428 176.519 0.150 0.000 1.246 85 W CA -0.924 56.475 57.345 0.091 0.000 1.190 85 W CB 0.157 29.663 29.460 0.077 0.000 1.423 85 W HN 0.235 nan 8.180 nan 0.000 0.571 86 V N 2.496 122.675 119.914 0.441 0.000 2.370 86 V HA 0.315 4.442 4.120 0.011 0.000 0.279 86 V C 0.928 177.287 176.094 0.443 0.000 1.029 86 V CA 0.262 62.798 62.300 0.393 0.000 0.870 86 V CB 1.150 33.152 31.823 0.299 0.000 0.984 86 V HN 0.819 nan 8.190 nan 0.000 0.451 87 T N 0.106 114.898 114.554 0.397 0.000 3.044 87 T HA 0.145 4.502 4.350 0.011 0.000 0.255 87 T C 0.682 175.529 174.700 0.244 0.000 1.073 87 T CA 0.560 62.856 62.100 0.326 0.000 1.125 87 T CB 0.213 69.234 68.868 0.256 0.000 0.908 87 T HN 0.761 nan 8.240 nan 0.000 0.480 88 S N 0.272 116.125 115.700 0.256 0.000 2.596 88 S HA 0.720 5.197 4.470 0.011 0.000 0.270 88 S C -1.591 173.198 174.600 0.315 0.000 1.155 88 S CA -1.143 57.166 58.200 0.181 0.000 0.827 88 S CB 1.802 65.039 63.200 0.062 0.000 1.130 88 S HN 0.731 nan 8.310 nan 0.000 0.467 89 Y N -1.094 119.306 120.300 0.166 0.000 2.624 89 Y HA 0.773 5.330 4.550 0.012 0.000 0.334 89 Y C -1.220 174.806 175.900 0.209 0.000 1.155 89 Y CA -1.239 56.989 58.100 0.212 0.000 1.046 89 Y CB 0.761 39.358 38.460 0.228 0.000 1.316 89 Y HN 1.013 nan 8.280 nan 0.000 0.457 90 K N 2.129 122.765 120.400 0.392 0.000 2.221 90 K HA 0.775 5.102 4.320 0.011 0.000 0.243 90 K C -1.426 175.477 176.600 0.504 0.000 0.968 90 K CA -0.787 55.696 56.287 0.327 0.000 0.846 90 K CB 2.242 34.865 32.500 0.206 0.000 1.141 90 K HN 0.652 nan 8.250 nan 0.000 0.434 91 I N 2.326 123.184 120.570 0.480 0.000 2.404 91 I HA 0.369 4.546 4.170 0.011 0.000 0.293 91 I C -0.179 176.184 176.117 0.411 0.000 0.992 91 I CA -0.689 60.913 61.300 0.504 0.000 1.149 91 I CB 1.549 39.863 38.000 0.524 0.000 1.315 91 I HN 0.709 nan 8.210 nan 0.000 0.446 92 R N 5.793 126.530 120.500 0.394 0.000 2.803 92 R HA 0.727 5.074 4.340 0.011 0.000 0.276 92 R C -1.512 175.073 176.300 0.476 0.000 0.978 92 R CA -0.801 55.515 56.100 0.359 0.000 0.939 92 R CB 2.775 33.225 30.300 0.251 0.000 1.179 92 R HN 0.594 nan 8.270 nan 0.000 0.472 93 Y N -2.617 117.799 120.300 0.192 0.000 2.624 93 Y HA 0.656 5.213 4.550 0.011 0.000 0.334 93 Y C -1.225 174.227 175.900 -0.747 0.000 1.155 93 Y CA -1.016 56.885 58.100 -0.331 0.000 1.046 93 Y CB 1.905 40.163 38.460 -0.337 0.000 1.316 93 Y HN 0.489 nan 8.280 nan 0.000 0.457 94 S N 1.744 116.845 115.700 -0.998 0.000 2.548 94 S HA 0.492 4.969 4.470 0.011 0.000 0.276 94 S C -0.719 173.665 174.600 -0.360 0.000 1.129 94 S CA -0.602 57.059 58.200 -0.898 0.000 0.931 94 S CB 1.668 63.819 63.200 -1.750 0.000 1.068 94 S HN 0.909 nan 8.310 nan 0.000 0.480 95 L N 3.787 124.938 121.223 -0.119 0.000 2.200 95 L HA 0.346 4.693 4.340 0.011 0.000 0.200 95 L C 1.706 178.541 176.870 -0.058 0.000 1.072 95 L CA 1.975 56.788 54.840 -0.045 0.000 0.787 95 L CB -0.386 41.683 42.059 0.016 0.000 0.957 95 L HN 0.851 nan 8.230 nan 0.000 0.459 96 D N -2.108 118.261 120.400 -0.051 0.000 2.339 96 D HA -0.043 4.604 4.640 0.011 0.000 0.217 96 D C 0.446 176.722 176.300 -0.041 0.000 1.050 96 D CA 0.327 54.309 54.000 -0.030 0.000 0.856 96 D CB -0.697 40.105 40.800 0.003 0.000 0.922 96 D HN 0.533 nan 8.370 nan 0.000 0.518 97 N N -1.472 117.166 118.700 -0.103 0.000 2.741 97 N HA -0.176 4.571 4.740 0.011 0.000 0.251 97 N C 0.233 175.778 175.510 0.058 0.000 1.112 97 N CA 0.601 53.634 53.050 -0.028 0.000 0.750 97 N CB -1.073 37.429 38.487 0.026 0.000 1.119 97 N HN 0.175 nan 8.380 nan 0.000 0.561 98 V N -2.042 117.881 119.914 0.015 0.000 3.054 98 V HA 0.176 4.302 4.120 0.011 0.000 0.227 98 V C 0.771 176.891 176.094 0.044 0.000 1.252 98 V CA 0.779 63.105 62.300 0.045 0.000 1.279 98 V CB 0.913 32.747 31.823 0.019 0.000 1.118 98 V HN 0.152 nan 8.190 nan 0.000 0.504 99 S N -0.111 115.560 115.700 -0.049 0.000 2.462 99 S HA 0.513 4.990 4.470 0.011 0.000 0.294 99 S C -1.404 172.949 174.600 -0.411 0.000 1.144 99 S CA -0.409 57.673 58.200 -0.197 0.000 1.088 99 S CB 0.963 64.015 63.200 -0.247 0.000 1.009 99 S HN 0.349 nan 8.310 nan 0.000 0.484 100 W N 2.273 123.207 121.300 -0.610 0.000 2.570 100 W HA 0.683 5.350 4.660 0.011 0.000 0.337 100 W C -0.729 175.188 176.519 -1.004 0.000 1.067 100 W CA -0.595 56.398 57.345 -0.588 0.000 1.229 100 W CB 0.766 30.016 29.460 -0.351 0.000 1.355 100 W HN 0.505 nan 8.180 nan 0.000 0.555 101 F N 0.792 120.536 119.950 -0.343 0.000 2.611 101 F HA 0.451 4.985 4.527 0.011 0.000 0.324 101 F C 0.063 175.618 175.800 -0.409 0.000 1.061 101 F CA -1.303 56.424 58.000 -0.456 0.000 0.954 101 F CB 1.674 40.227 39.000 -0.745 0.000 1.301 101 F HN 0.113 nan 8.300 nan 0.000 0.482 102 E N 0.628 120.847 120.200 0.031 0.000 2.187 102 E HA 0.158 4.515 4.350 0.011 0.000 0.268 102 E C -1.561 175.220 176.600 0.301 0.000 0.896 102 E CA -0.941 55.541 56.400 0.137 0.000 0.766 102 E CB 2.350 32.100 29.700 0.083 0.000 1.142 102 E HN 0.609 nan 8.360 nan 0.000 0.408 103 Y N 2.831 123.310 120.300 0.299 0.000 2.620 103 Y HA -0.101 4.455 4.550 0.011 0.000 0.330 103 Y C 0.657 176.671 175.900 0.189 0.000 1.186 103 Y CA 0.335 58.606 58.100 0.286 0.000 1.467 103 Y CB 0.284 38.912 38.460 0.280 0.000 1.262 103 Y HN 0.665 nan 8.280 nan 0.000 0.550 104 R N 3.813 124.138 120.500 -0.292 0.000 3.627 104 R HA -0.350 3.997 4.340 0.011 0.000 0.281 104 R C -0.076 176.171 176.300 -0.089 0.000 1.140 104 R CA 0.815 56.736 56.100 -0.299 0.000 0.761 104 R CB -1.930 28.077 30.300 -0.487 0.000 1.181 104 R HN 0.940 nan 8.270 nan 0.000 0.472 105 N N -1.626 117.075 118.700 0.002 0.000 2.693 105 N HA -0.235 4.512 4.740 0.011 0.000 0.249 105 N C 0.847 176.371 175.510 0.023 0.000 1.119 105 N CA 2.147 55.213 53.050 0.027 0.000 0.717 105 N CB -1.229 37.265 38.487 0.011 0.000 1.071 105 N HN 0.906 nan 8.380 nan 0.000 0.555 106 G N -2.386 106.438 108.800 0.041 0.000 2.157 106 G HA2 -0.105 3.862 3.960 0.011 0.000 0.239 106 G HA3 -0.105 3.862 3.960 0.011 0.000 0.239 106 G C 0.296 175.214 174.900 0.030 0.000 0.982 106 G CA 0.748 45.874 45.100 0.044 0.000 0.650 106 G HN 1.095 nan 8.290 nan 0.000 0.527 107 A N 0.156 122.974 122.820 -0.004 0.000 2.425 107 A HA 0.783 5.110 4.320 0.011 0.000 0.242 107 A C 1.143 178.717 177.584 -0.017 0.000 1.077 107 A CA 1.009 53.033 52.037 -0.021 0.000 0.781 107 A CB 0.316 19.282 19.000 -0.057 0.000 1.020 107 A HN 2.130 nan 8.150 nan 0.000 0.494 108 A N 1.184 123.988 122.820 -0.027 0.000 2.462 108 A HA 0.506 4.833 4.320 0.011 0.000 0.243 108 A C 0.099 177.594 177.584 -0.148 0.000 1.076 108 A CA -0.132 51.869 52.037 -0.060 0.000 0.773 108 A CB -0.045 18.937 19.000 -0.030 0.000 1.010 108 A HN 1.071 nan 8.150 nan 0.000 0.493 109 V N 1.738 121.451 119.914 -0.336 0.000 2.630 109 V HA 0.348 4.475 4.120 0.011 0.000 0.305 109 V C 0.580 176.390 176.094 -0.474 0.000 1.046 109 V CA -0.553 61.441 62.300 -0.509 0.000 0.934 109 V CB 1.889 33.186 31.823 -0.877 0.000 1.003 109 V HN 0.937 nan 8.190 nan 0.000 0.451 110 T N 3.791 118.202 114.554 -0.238 0.000 2.799 110 T HA 0.378 4.735 4.350 0.011 0.000 0.296 110 T C 0.734 175.465 174.700 0.052 0.000 0.947 110 T CA 0.457 62.524 62.100 -0.055 0.000 1.141 110 T CB 0.973 69.856 68.868 0.024 0.000 0.891 110 T HN 0.967 nan 8.240 nan 0.000 0.533 111 G N 2.098 110.999 108.800 0.168 0.000 2.829 111 G HA2 0.595 4.561 3.960 0.011 0.000 0.173 111 G HA3 0.595 4.561 3.960 0.011 0.000 0.173 111 G C 0.195 175.212 174.900 0.195 0.000 1.476 111 G CA -0.234 45.063 45.100 0.328 0.000 1.072 111 G HN 0.797 nan 8.290 nan 0.000 0.577 112 V N -3.311 116.710 119.914 0.179 0.000 3.193 112 V HA 0.798 4.925 4.120 0.011 0.000 0.320 112 V C 0.694 176.737 176.094 -0.086 0.000 1.112 112 V CA 0.370 62.682 62.300 0.020 0.000 1.026 112 V CB 1.468 33.269 31.823 -0.036 0.000 1.128 112 V HN 1.007 nan 8.190 nan 0.000 0.452 113 T N -2.325 112.007 114.554 -0.371 0.000 3.144 113 T HA 0.396 4.753 4.350 0.011 0.000 0.290 113 T C -0.113 173.886 174.700 -1.168 0.000 0.966 113 T CA 0.485 62.304 62.100 -0.468 0.000 0.907 113 T CB -0.568 68.204 68.868 -0.160 0.000 1.152 113 T HN 1.150 nan 8.240 nan 0.000 0.532 114 D N -0.232 119.191 120.400 -1.627 0.000 2.851 114 D HA 0.323 4.970 4.640 0.011 0.000 0.339 114 D C 0.790 176.498 176.300 -0.988 0.000 1.347 114 D CA -0.946 52.103 54.000 -1.586 0.000 0.888 114 D CB 0.716 41.132 40.800 -0.639 0.000 1.431 114 D HN -0.115 nan 8.370 nan 0.000 0.509 115 R N -0.899 119.371 120.500 -0.384 0.000 2.073 115 R HA 0.149 4.496 4.340 0.011 0.000 0.229 115 R C 0.798 177.084 176.300 -0.022 0.000 1.120 115 R CA 1.051 57.150 56.100 -0.000 0.000 0.967 115 R CB -0.153 30.200 30.300 0.089 0.000 0.862 115 R HN 0.419 nan 8.270 nan 0.000 0.436 116 N N -0.804 117.852 118.700 -0.072 0.000 2.239 116 N HA 0.026 4.773 4.740 0.011 0.000 0.208 116 N C -0.403 175.082 175.510 -0.042 0.000 1.200 116 N CA 0.288 53.319 53.050 -0.031 0.000 0.895 116 N CB 1.099 39.576 38.487 -0.017 0.000 1.085 116 N HN -0.040 nan 8.380 nan 0.000 0.500 117 T N 2.113 116.617 114.554 -0.083 0.000 2.738 117 T HA 0.233 4.589 4.350 0.011 0.000 0.293 117 T C 0.584 175.257 174.700 -0.045 0.000 0.913 117 T CA -0.142 61.919 62.100 -0.065 0.000 1.103 117 T CB 1.343 70.158 68.868 -0.087 0.000 0.880 117 T HN -0.227 nan 8.240 nan 0.000 0.526 118 V N 4.695 124.602 119.914 -0.012 0.000 2.637 118 V HA 0.153 4.279 4.120 0.011 0.000 0.296 118 V C 0.404 176.506 176.094 0.015 0.000 1.046 118 V CA -0.358 61.948 62.300 0.009 0.000 1.066 118 V CB 1.121 32.960 31.823 0.026 0.000 0.968 118 V HN 0.622 nan 8.190 nan 0.000 0.483 119 V N 5.022 124.956 119.914 0.034 0.000 2.350 119 V HA 0.365 4.491 4.120 0.011 0.000 0.285 119 V C -0.021 176.118 176.094 0.075 0.000 1.014 119 V CA -0.910 61.426 62.300 0.060 0.000 0.831 119 V CB 1.455 33.327 31.823 0.082 0.000 1.000 119 V HN 0.844 nan 8.190 nan 0.000 0.433 120 N N 2.616 121.350 118.700 0.057 0.000 2.488 120 N HA 0.271 5.018 4.740 0.011 0.000 0.274 120 N C -0.574 174.982 175.510 0.076 0.000 1.111 120 N CA -0.150 52.906 53.050 0.010 0.000 0.974 120 N CB 0.769 39.254 38.487 -0.004 0.000 1.089 120 N HN 0.777 nan 8.380 nan 0.000 0.465 121 H N 1.732 120.727 119.070 -0.126 0.000 2.638 121 H HA 0.347 4.910 4.556 0.011 0.000 0.317 121 H C -1.040 174.034 175.328 -0.423 0.000 1.006 121 H CA -0.587 55.378 56.048 -0.138 0.000 1.222 121 H CB 0.041 29.750 29.762 -0.089 0.000 1.419 121 H HN 0.307 nan 8.280 nan 0.000 0.489 122 F N 5.470 125.055 119.950 -0.607 0.000 2.445 122 F HA 0.187 4.721 4.527 0.011 0.000 0.359 122 F C -0.040 175.394 175.800 -0.611 0.000 1.101 122 F CA -0.170 57.526 58.000 -0.507 0.000 1.177 122 F CB 0.125 38.968 39.000 -0.260 0.000 1.110 122 F HN 0.479 nan 8.300 nan 0.000 0.522 123 F N 3.263 123.180 119.950 -0.055 0.000 2.563 123 F HA 0.004 4.538 4.527 0.011 0.000 0.363 123 F C 1.599 177.495 175.800 0.160 0.000 1.123 123 F CA -0.234 57.766 58.000 0.001 0.000 1.307 123 F CB 0.297 39.217 39.000 -0.132 0.000 1.115 123 F HN 0.517 nan 8.300 nan 0.000 0.592 124 D N 0.792 121.523 120.400 0.552 0.000 2.133 124 D HA -0.139 4.508 4.640 0.011 0.000 0.192 124 D C 0.604 177.056 176.300 0.254 0.000 1.001 124 D CA 1.587 55.792 54.000 0.342 0.000 0.844 124 D CB -0.258 40.734 40.800 0.319 0.000 0.944 124 D HN 0.393 nan 8.370 nan 0.000 0.447 125 T N 1.469 116.193 114.554 0.285 0.000 2.824 125 T HA 0.414 4.771 4.350 0.011 0.000 0.282 125 T C -2.566 172.239 174.700 0.175 0.000 0.993 125 T CA -1.483 60.724 62.100 0.179 0.000 0.967 125 T CB 2.398 71.341 68.868 0.125 0.000 0.960 125 T HN -0.220 nan 8.240 nan 0.000 0.441 126 P HA 0.152 nan 4.420 nan 0.000 0.266 126 P C -0.676 176.615 177.300 -0.015 0.000 1.193 126 P CA -0.050 63.129 63.100 0.132 0.000 0.770 126 P CB 0.386 32.157 31.700 0.120 0.000 0.836 127 I N 2.602 123.092 120.570 -0.133 0.000 2.321 127 I HA 0.302 4.478 4.170 0.011 0.000 0.291 127 I C 0.761 176.782 176.117 -0.161 0.000 0.998 127 I CA -0.839 60.236 61.300 -0.376 0.000 1.227 127 I CB 1.344 38.801 38.000 -0.906 0.000 1.368 127 I HN 0.161 nan 8.210 nan 0.000 0.466 128 R N 5.745 126.156 120.500 -0.149 0.000 2.196 128 R HA 0.726 5.073 4.340 0.011 0.000 0.340 128 R C -1.062 175.228 176.300 -0.017 0.000 1.043 128 R CA -0.031 56.050 56.100 -0.032 0.000 0.883 128 R CB 0.705 30.987 30.300 -0.030 0.000 1.078 128 R HN 0.767 nan 8.270 nan 0.000 0.462 129 A N 3.744 126.622 122.820 0.096 0.000 2.610 129 A HA 0.466 4.793 4.320 0.011 0.000 0.291 129 A C -0.252 177.419 177.584 0.144 0.000 1.086 129 A CA -0.775 51.300 52.037 0.064 0.000 0.677 129 A CB 1.488 20.417 19.000 -0.118 0.000 1.278 129 A HN 0.762 nan 8.150 nan 0.000 0.414 130 R N -0.148 120.364 120.500 0.020 0.000 2.103 130 R HA 0.281 4.627 4.340 0.011 0.000 0.212 130 R C -0.040 176.267 176.300 0.012 0.000 1.107 130 R CA 1.056 57.175 56.100 0.031 0.000 1.025 130 R CB 0.186 30.477 30.300 -0.015 0.000 0.929 130 R HN 0.636 nan 8.270 nan 0.000 0.456 131 S N 0.089 115.707 115.700 -0.137 0.000 2.536 131 S HA 0.539 5.016 4.470 0.011 0.000 0.298 131 S C -0.952 173.475 174.600 -0.288 0.000 1.083 131 S CA -0.630 57.492 58.200 -0.129 0.000 0.995 131 S CB 2.457 65.676 63.200 0.032 0.000 1.058 131 S HN 0.169 nan 8.310 nan 0.000 0.488 132 I N 1.371 121.805 120.570 -0.226 0.000 2.722 132 I HA 0.763 4.939 4.170 0.011 0.000 0.295 132 I C -1.507 174.593 176.117 -0.027 0.000 1.161 132 I CA -0.550 60.572 61.300 -0.296 0.000 1.032 132 I CB 1.666 39.070 38.000 -0.993 0.000 1.244 132 I HN 0.782 nan 8.210 nan 0.000 0.421 133 A N 7.429 130.381 122.820 0.220 0.000 2.422 133 A HA 0.762 5.089 4.320 0.011 0.000 0.302 133 A C -1.345 176.483 177.584 0.407 0.000 1.041 133 A CA -0.489 51.714 52.037 0.277 0.000 0.708 133 A CB 1.290 20.444 19.000 0.256 0.000 1.257 133 A HN 0.597 nan 8.150 nan 0.000 0.414 134 I N 2.885 123.654 120.570 0.333 0.000 2.315 134 I HA 0.285 4.461 4.170 0.011 0.000 0.291 134 I C -0.407 175.879 176.117 0.282 0.000 1.006 134 I CA -0.163 61.334 61.300 0.329 0.000 1.265 134 I CB 0.915 38.999 38.000 0.138 0.000 1.387 134 I HN 0.598 nan 8.210 nan 0.000 0.475 135 H N 6.859 126.132 119.070 0.338 0.000 2.718 135 H HA 0.293 4.856 4.556 0.012 0.000 0.295 135 H C -2.428 173.109 175.328 0.348 0.000 1.051 135 H CA -1.829 54.414 56.048 0.325 0.000 1.260 135 H CB 1.408 31.328 29.762 0.264 0.000 1.403 135 H HN 0.215 nan 8.280 nan 0.000 0.488 136 P HA 0.008 nan 4.420 nan 0.000 0.268 136 P C 0.593 178.161 177.300 0.447 0.000 1.204 136 P CA 0.213 63.551 63.100 0.397 0.000 0.768 136 P CB 1.245 33.095 31.700 0.250 0.000 0.842 137 L N 1.178 122.668 121.223 0.446 0.000 2.547 137 L HA 0.194 4.541 4.340 0.011 0.000 0.218 137 L C 0.892 177.912 176.870 0.250 0.000 1.048 137 L CA 0.650 55.698 54.840 0.346 0.000 0.859 137 L CB 0.143 42.330 42.059 0.213 0.000 1.128 137 L HN 0.430 nan 8.230 nan 0.000 0.483 138 T N -2.595 112.095 114.554 0.228 0.000 2.900 138 T HA 0.535 4.892 4.350 0.011 0.000 0.303 138 T C -1.518 173.269 174.700 0.145 0.000 1.142 138 T CA -0.632 61.379 62.100 -0.148 0.000 1.007 138 T CB 2.170 70.949 68.868 -0.147 0.000 1.156 138 T HN 0.229 nan 8.240 nan 0.000 0.490 139 W N 0.505 121.803 121.300 -0.003 0.000 3.074 139 W HA 0.733 5.398 4.660 0.009 0.000 0.332 139 W C -1.514 174.911 176.519 -0.155 0.000 1.253 139 W CA -1.062 56.251 57.345 -0.054 0.000 1.180 139 W CB 0.945 30.346 29.460 -0.099 0.000 1.445 139 W HN 0.810 nan 8.180 nan 0.000 0.573 140 N N 0.686 119.307 118.700 -0.131 0.000 2.444 140 N HA 0.481 5.228 4.740 0.011 0.000 0.262 140 N C 0.820 176.139 175.510 -0.319 0.000 0.974 140 N CA 0.943 53.738 53.050 -0.425 0.000 0.933 140 N CB 1.404 39.209 38.487 -1.137 0.000 1.137 140 N HN 1.175 nan 8.380 nan 0.000 0.498 141 G N 2.156 110.891 108.800 -0.109 0.000 3.444 141 G HA2 -0.309 3.658 3.960 0.011 0.000 0.222 141 G HA3 -0.309 3.658 3.960 0.011 0.000 0.222 141 G C -0.073 174.886 174.900 0.097 0.000 1.358 141 G CA 0.779 45.844 45.100 -0.058 0.000 0.880 141 G HN 0.870 nan 8.290 nan 0.000 0.555 142 H N -1.079 117.945 119.070 -0.077 0.000 3.003 142 H HA 0.604 5.172 4.556 0.019 0.000 0.327 142 H C -0.722 174.364 175.328 -0.403 0.000 1.353 142 H CA -0.747 55.139 56.048 -0.271 0.000 1.142 142 H CB 0.862 30.435 29.762 -0.314 0.000 1.864 142 H HN 0.295 nan 8.280 nan 0.000 0.529 143 I N 3.242 123.245 120.570 -0.945 0.000 2.293 143 I HA 0.216 4.393 4.170 0.011 0.000 0.299 143 I C -0.546 175.279 176.117 -0.486 0.000 1.153 143 I CA 0.499 61.355 61.300 -0.739 0.000 1.302 143 I CB -0.116 37.277 38.000 -1.011 0.000 1.460 143 I HN 0.320 nan 8.210 nan 0.000 0.552 144 S N 7.170 122.723 115.700 -0.246 0.000 2.619 144 S HA 0.796 5.273 4.470 0.011 0.000 0.280 144 S C -0.722 173.862 174.600 -0.027 0.000 1.150 144 S CA -0.695 57.398 58.200 -0.179 0.000 0.978 144 S CB 2.097 65.251 63.200 -0.078 0.000 1.041 144 S HN 0.436 nan 8.310 nan 0.000 0.485 145 L N 0.248 121.481 121.223 0.016 0.000 2.540 145 L HA 0.805 5.152 4.340 0.011 0.000 0.256 145 L C -1.089 175.862 176.870 0.135 0.000 1.001 145 L CA -0.923 53.985 54.840 0.113 0.000 0.843 145 L CB 1.481 43.623 42.059 0.137 0.000 1.436 145 L HN 0.513 nan 8.230 nan 0.000 0.410 146 R N 0.512 121.073 120.500 0.100 0.000 2.803 146 R HA 0.955 5.302 4.340 0.011 0.000 0.276 146 R C -1.109 175.203 176.300 0.019 0.000 0.978 146 R CA -0.349 55.797 56.100 0.076 0.000 0.939 146 R CB 2.036 32.391 30.300 0.091 0.000 1.179 146 R HN 1.089 nan 8.270 nan 0.000 0.472 147 C N -0.689 118.596 119.300 -0.026 0.000 3.321 147 C HA 0.803 5.269 4.460 0.011 0.000 0.329 147 C C -1.313 173.571 174.990 -0.177 0.000 1.394 147 C CA -0.838 58.099 59.018 -0.136 0.000 1.291 147 C CB 1.741 29.347 27.740 -0.223 0.000 1.606 147 C HN 0.882 nan 8.230 nan 0.000 0.463 148 E N -0.222 119.793 120.200 -0.307 0.000 2.390 148 E HA 0.789 5.146 4.350 0.011 0.000 0.277 148 E C -1.998 174.251 176.600 -0.586 0.000 0.939 148 E CA -0.391 55.784 56.400 -0.375 0.000 0.769 148 E CB 1.470 30.941 29.700 -0.382 0.000 1.251 148 E HN 0.583 nan 8.360 nan 0.000 0.450 149 F N 2.226 122.068 119.950 -0.180 0.000 2.508 149 F HA 0.526 5.060 4.527 0.013 0.000 0.325 149 F C -0.682 174.976 175.800 -0.237 0.000 1.090 149 F CA -0.600 57.402 58.000 0.004 0.000 0.945 149 F CB 1.314 40.491 39.000 0.295 0.000 1.156 149 F HN 0.326 nan 8.300 nan 0.000 0.463 150 Y N 0.592 121.025 120.300 0.222 0.000 2.328 150 Y HA 0.528 5.084 4.550 0.010 0.000 0.336 150 Y C 0.258 176.175 175.900 0.029 0.000 0.960 150 Y CA -1.057 57.082 58.100 0.065 0.000 1.134 150 Y CB 1.916 40.358 38.460 -0.029 0.000 1.166 150 Y HN 0.594 nan 8.280 nan 0.000 0.464 151 T N -0.194 114.383 114.554 0.040 0.000 2.924 151 T HA 0.417 4.774 4.350 0.011 0.000 0.291 151 T C -0.462 174.215 174.700 -0.038 0.000 1.045 151 T CA -1.246 60.784 62.100 -0.116 0.000 1.015 151 T CB 1.530 70.164 68.868 -0.391 0.000 1.103 151 T HN 0.377 nan 8.240 nan 0.000 0.496 152 Q N 1.465 121.235 119.800 -0.049 0.000 2.395 152 Q HA 0.246 4.592 4.340 0.011 0.000 0.271 152 Q C -2.270 173.705 176.000 -0.042 0.000 1.026 152 Q CA -1.338 54.453 55.803 -0.020 0.000 0.900 152 Q CB -0.081 28.647 28.738 -0.016 0.000 1.266 152 Q HN 0.509 nan 8.270 nan 0.000 0.430 153 P HA -0.030 nan 4.420 nan 0.000 0.267 153 P C -0.544 176.737 177.300 -0.032 0.000 1.200 153 P CA -0.047 63.039 63.100 -0.022 0.000 0.772 153 P CB 0.441 32.137 31.700 -0.006 0.000 0.855 154 V N 0.044 119.937 119.914 -0.035 0.000 2.713 154 V HA 0.560 4.687 4.120 0.011 0.000 0.307 154 V C -0.429 175.653 176.094 -0.020 0.000 1.052 154 V CA -0.691 61.588 62.300 -0.034 0.000 0.967 154 V CB 1.648 33.446 31.823 -0.041 0.000 1.019 154 V HN 0.304 nan 8.190 nan 0.000 0.459 155 Q N 1.585 121.375 119.800 -0.017 0.000 2.345 155 Q HA 0.607 4.953 4.340 0.011 0.000 0.268 155 Q C -0.835 175.161 176.000 -0.006 0.000 1.054 155 Q CA -0.274 55.522 55.803 -0.011 0.000 0.835 155 Q CB 2.106 30.837 28.738 -0.012 0.000 1.339 155 Q HN 0.940 nan 8.270 nan 0.000 0.447 156 S N 0.912 116.612 115.700 -0.000 0.000 2.552 156 S HA 0.597 5.074 4.470 0.011 0.000 0.314 156 S C -0.717 173.892 174.600 0.016 0.000 1.099 156 S CA -0.360 57.845 58.200 0.009 0.000 1.070 156 S CB 0.653 63.861 63.200 0.013 0.000 0.998 156 S HN 0.594 nan 8.310 nan 0.000 0.474 157 S N 3.141 118.854 115.700 0.022 0.000 2.621 157 S HA 0.877 5.354 4.470 0.011 0.000 0.302 157 S C -0.867 173.777 174.600 0.073 0.000 1.093 157 S CA -0.687 57.532 58.200 0.032 0.000 1.017 157 S CB 1.559 64.766 63.200 0.013 0.000 1.077 157 S HN 0.547 nan 8.310 nan 0.000 0.517 158 V N 1.574 121.563 119.914 0.125 0.000 2.577 158 V HA 0.602 4.729 4.120 0.011 0.000 0.303 158 V C -0.426 175.841 176.094 0.288 0.000 1.042 158 V CA -0.436 61.999 62.300 0.225 0.000 0.872 158 V CB 1.938 33.967 31.823 0.342 0.000 0.998 158 V HN 1.087 nan 8.190 nan 0.000 0.423 159 T N 4.732 119.430 114.554 0.240 0.000 2.856 159 T HA 0.589 4.945 4.350 0.011 0.000 0.283 159 T C -0.793 174.017 174.700 0.184 0.000 1.008 159 T CA -0.589 61.629 62.100 0.197 0.000 0.997 159 T CB 1.649 70.575 68.868 0.097 0.000 0.992 159 T HN 0.677 nan 8.240 nan 0.000 0.454 160 Q N 1.537 121.434 119.800 0.161 0.000 2.337 160 Q HA 0.633 4.979 4.340 0.011 0.000 0.270 160 Q C -1.235 174.800 176.000 0.058 0.000 1.043 160 Q CA -0.854 54.970 55.803 0.035 0.000 0.794 160 Q CB 2.746 31.365 28.738 -0.199 0.000 1.281 160 Q HN 0.358 nan 8.270 nan 0.000 0.446 161 V N 1.262 121.146 119.914 -0.051 0.000 2.483 161 V HA 0.777 4.903 4.120 0.011 0.000 0.295 161 V C 0.185 176.024 176.094 -0.425 0.000 1.035 161 V CA -0.463 61.710 62.300 -0.212 0.000 0.896 161 V CB 1.746 33.502 31.823 -0.112 0.000 0.986 161 V HN 0.871 nan 8.190 nan 0.000 0.447 162 G N 2.672 110.877 108.800 -0.992 0.000 2.617 162 G HA2 0.742 4.709 3.960 0.011 0.000 0.306 162 G HA3 0.742 4.709 3.960 0.011 0.000 0.306 162 G C -0.920 173.729 174.900 -0.417 0.000 1.360 162 G CA -0.318 44.317 45.100 -0.775 0.000 0.983 162 G HN 1.046 nan 8.290 nan 0.000 0.496 163 A N 1.897 124.644 122.820 -0.122 0.000 2.340 163 A HA 0.746 5.072 4.320 0.011 0.000 0.331 163 A C -0.014 177.612 177.584 0.070 0.000 1.140 163 A CA -0.360 51.667 52.037 -0.017 0.000 0.801 163 A CB 0.685 19.677 19.000 -0.015 0.000 1.234 163 A HN 0.890 nan 8.150 nan 0.000 0.469 164 D N 0.153 120.620 120.400 0.113 0.000 2.809 164 D HA -0.117 4.529 4.640 0.011 0.000 0.234 164 D C -0.183 176.242 176.300 0.208 0.000 1.111 164 D CA 0.698 54.774 54.000 0.128 0.000 0.726 164 D CB -1.523 39.308 40.800 0.051 0.000 1.089 164 D HN 0.393 nan 8.370 nan 0.000 0.436 165 I N 0.660 121.410 120.570 0.300 0.000 2.533 165 I HA 0.149 4.325 4.170 0.011 0.000 0.284 165 I C 0.574 177.019 176.117 0.546 0.000 1.109 165 I CA 0.054 61.582 61.300 0.380 0.000 1.412 165 I CB -0.433 37.796 38.000 0.380 0.000 1.396 165 I HN 0.016 nan 8.210 nan 0.000 0.543 166 Y N 5.176 125.616 120.300 0.232 0.000 2.477 166 Y HA 0.251 4.808 4.550 0.011 0.000 0.347 166 Y C 1.399 177.228 175.900 -0.117 0.000 0.981 166 Y CA -1.129 56.982 58.100 0.019 0.000 1.033 166 Y CB 1.939 40.405 38.460 0.010 0.000 1.245 166 Y HN 0.720 nan 8.280 nan 0.000 0.455 167 T N 0.662 114.652 114.554 -0.940 0.000 2.915 167 T HA 0.365 4.722 4.350 0.011 0.000 0.269 167 T C 0.865 175.152 174.700 -0.689 0.000 1.071 167 T CA 0.831 62.454 62.100 -0.794 0.000 1.132 167 T CB -0.791 67.577 68.868 -0.833 0.000 0.878 167 T HN 1.702 nan 8.240 nan 0.000 0.479 168 G N 1.145 109.236 108.800 -1.181 0.000 2.690 168 G HA2 -0.003 3.964 3.960 0.011 0.000 0.686 168 G HA3 -0.003 3.964 3.960 0.011 0.000 0.686 168 G C -1.378 173.105 174.900 -0.695 0.000 1.277 168 G CA -0.601 44.089 45.100 -0.684 0.000 0.799 168 G HN 0.389 nan 8.290 nan 0.000 0.613 169 D N 0.517 120.745 120.400 -0.285 0.000 2.399 169 D HA 0.353 5.000 4.640 0.011 0.000 0.241 169 D C 1.277 177.173 176.300 -0.674 0.000 1.133 169 D CA 0.755 54.521 54.000 -0.390 0.000 0.890 169 D CB 0.593 41.360 40.800 -0.056 0.000 1.201 169 D HN 0.907 nan 8.370 nan 0.000 0.432 170 N N 0.356 118.222 118.700 -1.390 0.000 2.705 170 N HA -0.210 4.537 4.740 0.011 0.000 0.255 170 N C -0.273 174.970 175.510 -0.445 0.000 1.008 170 N CA 0.451 52.967 53.050 -0.889 0.000 0.742 170 N CB -1.251 36.965 38.487 -0.451 0.000 0.906 170 N HN 0.551 nan 8.380 nan 0.000 0.541 171 C N -1.736 117.306 119.300 -0.430 0.000 2.560 171 C HA 0.762 5.229 4.460 0.011 0.000 0.334 171 C C 2.394 177.285 174.990 -0.165 0.000 1.404 171 C CA -0.123 58.729 59.018 -0.278 0.000 2.410 171 C CB 0.135 27.692 27.740 -0.306 0.000 2.268 171 C HN 0.617 nan 8.230 nan 0.000 0.673 172 A N 0.155 122.912 122.820 -0.105 0.000 2.131 172 A HA -0.021 4.305 4.320 0.011 0.000 0.220 172 A C 1.951 179.520 177.584 -0.025 0.000 1.158 172 A CA 1.526 53.533 52.037 -0.050 0.000 0.665 172 A CB -0.834 18.155 19.000 -0.019 0.000 0.795 172 A HN 0.882 nan 8.150 nan 0.000 0.460 173 L N -0.835 120.370 121.223 -0.031 0.000 2.551 173 L HA -0.014 4.333 4.340 0.011 0.000 0.228 173 L C 1.673 178.535 176.870 -0.013 0.000 1.153 173 L CA 0.583 55.424 54.840 0.003 0.000 0.851 173 L CB -0.463 41.605 42.059 0.016 0.000 0.959 173 L HN 0.290 nan 8.230 nan 0.000 0.451 174 N N -0.611 118.066 118.700 -0.038 0.000 2.268 174 N HA 0.005 4.751 4.740 0.011 0.000 0.204 174 N C 0.035 175.540 175.510 -0.008 0.000 1.124 174 N CA 0.157 53.195 53.050 -0.020 0.000 0.838 174 N CB 0.441 38.905 38.487 -0.038 0.000 0.994 174 N HN 0.073 nan 8.380 nan 0.000 0.489 175 T N -1.891 112.658 114.554 -0.008 0.000 2.883 175 T HA 0.612 4.968 4.350 0.011 0.000 0.301 175 T C -0.265 174.439 174.700 0.008 0.000 1.158 175 T CA 0.169 62.269 62.100 -0.001 0.000 1.007 175 T CB 0.928 69.793 68.868 -0.006 0.000 1.186 175 T HN 0.314 nan 8.240 nan 0.000 0.499 176 G N 1.901 110.707 108.800 0.010 0.000 2.725 176 G HA2 0.214 4.181 3.960 0.011 0.000 0.220 176 G HA3 0.214 4.181 3.960 0.011 0.000 0.220 176 G C -0.260 174.654 174.900 0.023 0.000 1.357 176 G CA 0.146 45.256 45.100 0.017 0.000 0.866 176 G HN 1.982 nan 8.290 nan 0.000 0.548 177 S N -1.317 114.402 115.700 0.032 0.000 2.685 177 S HA 1.052 5.528 4.470 0.011 0.000 0.282 177 S C 0.728 175.366 174.600 0.063 0.000 1.159 177 S CA 0.552 58.776 58.200 0.041 0.000 0.833 177 S CB 1.491 64.709 63.200 0.030 0.000 1.151 177 S HN 3.187 nan 8.310 nan 0.000 0.485 178 G N 0.768 109.619 108.800 0.086 0.000 2.725 178 G HA2 0.017 3.984 3.960 0.011 0.000 0.220 178 G HA3 0.017 3.984 3.960 0.011 0.000 0.220 178 G C -0.673 174.330 174.900 0.172 0.000 1.357 178 G CA -0.161 45.011 45.100 0.120 0.000 0.866 178 G HN 1.093 nan 8.290 nan 0.000 0.548 179 K N 0.531 121.039 120.400 0.180 0.000 2.447 179 K HA 0.550 4.877 4.320 0.011 0.000 0.281 179 K C 0.509 177.203 176.600 0.156 0.000 1.031 179 K CA 0.692 57.102 56.287 0.205 0.000 1.019 179 K CB 0.147 32.713 32.500 0.110 0.000 0.918 179 K HN 0.647 nan 8.250 nan 0.000 0.476 180 R N 2.687 123.306 120.500 0.200 0.000 2.725 180 R HA 0.351 4.698 4.340 0.011 0.000 0.277 180 R C -1.072 175.354 176.300 0.210 0.000 0.987 180 R CA -0.913 55.281 56.100 0.157 0.000 0.901 180 R CB 1.957 32.332 30.300 0.125 0.000 1.207 180 R HN 0.853 nan 8.270 nan 0.000 0.463 181 E N 0.676 120.974 120.200 0.164 0.000 2.367 181 E HA 0.571 4.928 4.350 0.011 0.000 0.273 181 E C -1.344 175.350 176.600 0.157 0.000 0.903 181 E CA -1.047 55.475 56.400 0.204 0.000 0.764 181 E CB 2.305 32.108 29.700 0.171 0.000 1.252 181 E HN 0.121 nan 8.360 nan 0.000 0.446 182 V N 1.934 121.972 119.914 0.207 0.000 2.407 182 V HA 0.291 4.418 4.120 0.011 0.000 0.291 182 V C -0.626 175.604 176.094 0.226 0.000 1.018 182 V CA -0.810 61.593 62.300 0.171 0.000 0.842 182 V CB 1.641 33.539 31.823 0.125 0.000 0.996 182 V HN 0.591 nan 8.190 nan 0.000 0.426 183 V N 5.841 125.834 119.914 0.133 0.000 2.394 183 V HA 0.488 4.614 4.120 0.011 0.000 0.282 183 V C -0.183 175.957 176.094 0.077 0.000 1.031 183 V CA -0.522 61.834 62.300 0.095 0.000 0.881 183 V CB 1.843 33.692 31.823 0.043 0.000 0.982 183 V HN 0.596 nan 8.190 nan 0.000 0.451 184 V N 7.534 127.490 119.914 0.071 0.000 2.376 184 V HA 0.374 4.501 4.120 0.011 0.000 0.287 184 V C -2.424 173.616 176.094 -0.089 0.000 1.015 184 V CA -1.916 60.407 62.300 0.039 0.000 0.834 184 V CB 1.767 33.683 31.823 0.155 0.000 1.001 184 V HN 0.724 nan 8.190 nan 0.000 0.428 185 P HA 0.306 nan 4.420 nan 0.000 0.275 185 P C -0.815 176.295 177.300 -0.318 0.000 1.227 185 P CA -0.062 62.907 63.100 -0.220 0.000 0.781 185 P CB 1.018 32.627 31.700 -0.151 0.000 0.906 186 V N 3.426 122.998 119.914 -0.571 0.000 2.588 186 V HA 0.406 4.533 4.120 0.011 0.000 0.304 186 V C 0.010 175.713 176.094 -0.652 0.000 1.042 186 V CA -0.590 61.307 62.300 -0.672 0.000 0.877 186 V CB 1.910 32.981 31.823 -1.252 0.000 0.996 186 V HN 0.421 nan 8.190 nan 0.000 0.425 187 K N 3.617 123.780 120.400 -0.395 0.000 2.274 187 K HA 0.598 4.925 4.320 0.011 0.000 0.262 187 K C -1.080 175.401 176.600 -0.198 0.000 0.961 187 K CA -0.589 55.500 56.287 -0.330 0.000 0.833 187 K CB 0.995 33.401 32.500 -0.156 0.000 1.102 187 K HN 0.414 nan 8.250 nan 0.000 0.436 188 F N 2.390 122.314 119.950 -0.043 0.000 2.506 188 F HA 0.012 4.546 4.527 0.011 0.000 0.351 188 F C 2.106 177.839 175.800 -0.112 0.000 1.136 188 F CA -0.125 57.838 58.000 -0.062 0.000 1.298 188 F CB 0.540 39.417 39.000 -0.205 0.000 1.145 188 F HN 0.690 nan 8.300 nan 0.000 0.593 189 Q N 1.392 121.239 119.800 0.080 0.000 2.077 189 Q HA -0.166 4.181 4.340 0.011 0.000 0.206 189 Q C -0.283 175.778 176.000 0.102 0.000 0.989 189 Q CA 1.663 57.504 55.803 0.063 0.000 0.853 189 Q CB 0.016 28.806 28.738 0.086 0.000 0.907 189 Q HN 0.571 nan 8.270 nan 0.000 0.418 190 F N -1.661 118.275 119.950 -0.024 0.000 2.603 190 F HA 0.525 5.059 4.527 0.011 0.000 0.317 190 F C -0.932 174.805 175.800 -0.106 0.000 1.066 190 F CA -1.570 56.390 58.000 -0.066 0.000 0.941 190 F CB 1.108 40.045 39.000 -0.105 0.000 1.291 190 F HN -0.207 nan 8.300 nan 0.000 0.472 191 E N 1.807 122.115 120.200 0.181 0.000 2.316 191 E HA 0.251 4.608 4.350 0.011 0.000 0.275 191 E C -1.175 175.541 176.600 0.192 0.000 1.029 191 E CA -0.556 55.934 56.400 0.151 0.000 0.871 191 E CB 0.544 30.348 29.700 0.174 0.000 1.022 191 E HN 0.518 nan 8.360 nan 0.000 0.418 192 F N 2.147 122.186 119.950 0.148 0.000 2.496 192 F HA 0.126 4.659 4.527 0.011 0.000 0.344 192 F C 1.394 177.268 175.800 0.124 0.000 1.155 192 F CA 0.366 58.441 58.000 0.126 0.000 1.302 192 F CB 0.824 39.816 39.000 -0.015 0.000 1.159 192 F HN 0.659 nan 8.300 nan 0.000 0.595 193 A N 0.909 123.925 122.820 0.325 0.000 2.014 193 A HA 0.089 4.416 4.320 0.011 0.000 0.218 193 A C 0.866 178.534 177.584 0.140 0.000 1.163 193 A CA 1.480 53.630 52.037 0.187 0.000 0.652 193 A CB -0.712 18.372 19.000 0.140 0.000 0.808 193 A HN 0.739 nan 8.150 nan 0.000 0.449 194 T N -4.199 110.433 114.554 0.130 0.000 2.883 194 T HA 0.533 4.890 4.350 0.011 0.000 0.296 194 T C -0.626 174.072 174.700 -0.004 0.000 1.117 194 T CA -0.806 61.324 62.100 0.050 0.000 1.006 194 T CB 0.878 69.753 68.868 0.012 0.000 1.191 194 T HN 0.247 nan 8.240 nan 0.000 0.508 195 L N 3.511 124.716 121.223 -0.031 0.000 2.534 195 L HA 0.375 4.722 4.340 0.011 0.000 0.271 195 L C -2.060 174.686 176.870 -0.208 0.000 1.178 195 L CA -0.957 53.842 54.840 -0.068 0.000 0.907 195 L CB -0.067 41.969 42.059 -0.039 0.000 1.164 195 L HN 0.538 nan 8.230 nan 0.000 0.482 196 P HA 0.238 nan 4.420 nan 0.000 0.279 196 P C -1.452 175.665 177.300 -0.304 0.000 1.252 196 P CA -0.662 62.110 63.100 -0.547 0.000 0.811 196 P CB 0.970 32.032 31.700 -1.063 0.000 1.035 197 K N 0.400 120.633 120.400 -0.279 0.000 2.130 197 K HA 0.531 4.857 4.320 0.011 0.000 0.268 197 K C -0.739 175.736 176.600 -0.209 0.000 0.983 197 K CA -0.903 55.264 56.287 -0.200 0.000 0.893 197 K CB 1.346 33.755 32.500 -0.151 0.000 1.066 197 K HN 0.183 nan 8.250 nan 0.000 0.450 198 V N 1.916 121.706 119.914 -0.208 0.000 2.483 198 V HA 0.412 4.539 4.120 0.011 0.000 0.297 198 V C -0.479 175.502 176.094 -0.189 0.000 1.027 198 V CA -1.011 61.149 62.300 -0.234 0.000 0.855 198 V CB 1.517 33.055 31.823 -0.475 0.000 0.995 198 V HN 0.914 nan 8.190 nan 0.000 0.424 199 A N 4.949 127.708 122.820 -0.103 0.000 2.309 199 A HA 0.909 5.235 4.320 0.011 0.000 0.298 199 A C -0.933 176.626 177.584 -0.042 0.000 1.165 199 A CA -0.394 51.601 52.037 -0.070 0.000 0.821 199 A CB 0.977 19.959 19.000 -0.031 0.000 1.102 199 A HN 1.005 nan 8.150 nan 0.000 0.500 200 L N 3.314 124.493 121.223 -0.074 0.000 2.611 200 L HA 0.498 4.845 4.340 0.011 0.000 0.263 200 L C -1.599 175.184 176.870 -0.144 0.000 0.969 200 L CA -0.143 54.664 54.840 -0.055 0.000 0.894 200 L CB 1.260 43.251 42.059 -0.114 0.000 1.229 200 L HN 0.732 nan 8.230 nan 0.000 0.416 201 N N 3.588 122.225 118.700 -0.105 0.000 2.357 201 N HA 0.500 5.247 4.740 0.011 0.000 0.284 201 N C -1.171 174.287 175.510 -0.086 0.000 1.236 201 N CA -0.386 52.557 53.050 -0.178 0.000 0.774 201 N CB 1.664 40.121 38.487 -0.050 0.000 1.534 201 N HN 0.330 nan 8.380 nan 0.000 0.478 202 F N 0.893 120.909 119.950 0.110 0.000 2.429 202 F HA 0.103 4.637 4.527 0.011 0.000 0.348 202 F C 1.603 177.467 175.800 0.106 0.000 1.109 202 F CA -0.101 57.978 58.000 0.132 0.000 1.232 202 F CB 0.832 39.897 39.000 0.108 0.000 1.157 202 F HN 0.524 nan 8.300 nan 0.000 0.564 203 D N 0.374 120.971 120.400 0.328 0.000 2.500 203 D HA 0.040 4.687 4.640 0.011 0.000 0.218 203 D C -0.132 176.260 176.300 0.153 0.000 1.140 203 D CA 0.083 54.201 54.000 0.196 0.000 0.830 203 D CB 0.383 41.266 40.800 0.137 0.000 1.055 203 D HN 0.572 nan 8.370 nan 0.000 0.512 204 Q N 0.272 120.181 119.800 0.182 0.000 2.313 204 Q HA 0.528 4.875 4.340 0.011 0.000 0.260 204 Q C -1.941 174.106 176.000 0.079 0.000 0.972 204 Q CA -0.538 55.327 55.803 0.102 0.000 0.886 204 Q CB 1.965 30.749 28.738 0.077 0.000 1.373 204 Q HN 0.077 nan 8.270 nan 0.000 0.416 205 I N 2.766 123.335 120.570 -0.002 0.000 2.499 205 I HA 0.365 4.542 4.170 0.011 0.000 0.288 205 I C -1.226 174.864 176.117 -0.045 0.000 1.048 205 I CA -0.577 60.671 61.300 -0.087 0.000 1.062 205 I CB 2.072 39.945 38.000 -0.211 0.000 1.238 205 I HN 0.485 nan 8.210 nan 0.000 0.426 206 D N 6.936 127.326 120.400 -0.017 0.000 2.358 206 D HA 0.466 5.113 4.640 0.011 0.000 0.253 206 D C -1.227 175.079 176.300 0.010 0.000 1.288 206 D CA -0.135 53.868 54.000 0.004 0.000 0.950 206 D CB 1.297 42.149 40.800 0.087 0.000 1.197 206 D HN 0.655 nan 8.370 nan 0.000 0.550 207 C N 0.605 119.880 119.300 -0.042 0.000 3.173 207 C HA 0.871 5.338 4.460 0.011 0.000 0.310 207 C C -0.172 174.784 174.990 -0.057 0.000 1.306 207 C CA -0.667 58.324 59.018 -0.045 0.000 1.426 207 C CB 1.307 28.994 27.740 -0.089 0.000 1.800 207 C HN 0.412 nan 8.230 nan 0.000 0.470 208 T N 2.256 116.779 114.554 -0.051 0.000 2.824 208 T HA 0.567 4.923 4.350 0.011 0.000 0.280 208 T C -0.309 174.347 174.700 -0.073 0.000 0.995 208 T CA -0.005 62.062 62.100 -0.054 0.000 1.009 208 T CB 1.144 69.990 68.868 -0.037 0.000 0.955 208 T HN 0.947 nan 8.240 nan 0.000 0.452 209 D N 1.264 121.622 120.400 -0.070 0.000 2.358 209 D HA 0.455 5.102 4.640 0.011 0.000 0.244 209 D C -0.566 175.690 176.300 -0.073 0.000 1.163 209 D CA -0.864 53.089 54.000 -0.079 0.000 0.945 209 D CB 0.575 41.335 40.800 -0.067 0.000 1.152 209 D HN 0.616 nan 8.370 nan 0.000 0.451 210 A N 0.637 123.407 122.820 -0.083 0.000 2.340 210 A HA 0.550 4.877 4.320 0.011 0.000 0.297 210 A C 0.105 177.655 177.584 -0.057 0.000 1.195 210 A CA -0.673 51.322 52.037 -0.070 0.000 0.769 210 A CB 0.189 19.136 19.000 -0.089 0.000 1.163 210 A HN 0.709 nan 8.150 nan 0.000 0.472 211 T N 3.367 117.897 114.554 -0.040 0.000 3.639 211 T HA -0.203 4.154 4.350 0.011 0.000 0.386 211 T C 0.711 175.392 174.700 -0.031 0.000 0.764 211 T CA 1.317 63.400 62.100 -0.029 0.000 1.954 211 T CB -1.747 67.108 68.868 -0.021 0.000 1.755 211 T HN 1.184 nan 8.240 nan 0.000 0.715 212 N N -2.278 116.400 118.700 -0.036 0.000 2.900 212 N HA -0.174 4.572 4.740 0.011 0.000 0.240 212 N C 0.075 175.559 175.510 -0.044 0.000 0.953 212 N CA 1.715 54.744 53.050 -0.035 0.000 0.950 212 N CB -0.498 37.974 38.487 -0.024 0.000 1.102 212 N HN 0.759 nan 8.380 nan 0.000 0.593 213 Q N 0.785 120.549 119.800 -0.059 0.000 2.256 213 Q HA 0.453 4.800 4.340 0.011 0.000 0.257 213 Q C -0.781 175.149 176.000 -0.115 0.000 0.936 213 Q CA 0.017 55.774 55.803 -0.076 0.000 0.903 213 Q CB 1.195 29.884 28.738 -0.082 0.000 1.263 213 Q HN 0.084 nan 8.270 nan 0.000 0.440 214 T N 4.847 119.332 114.554 -0.114 0.000 2.767 214 T HA 0.570 4.926 4.350 0.011 0.000 0.288 214 T C -0.644 173.925 174.700 -0.219 0.000 0.963 214 T CA -0.485 61.525 62.100 -0.150 0.000 1.019 214 T CB 0.403 69.207 68.868 -0.107 0.000 0.923 214 T HN 0.437 nan 8.240 nan 0.000 0.468 215 R N 3.506 123.789 120.500 -0.362 0.000 2.507 215 R HA 0.600 4.947 4.340 0.011 0.000 0.298 215 R C -0.733 175.270 176.300 -0.495 0.000 1.087 215 R CA -0.563 55.129 56.100 -0.680 0.000 0.917 215 R CB 1.125 30.581 30.300 -1.406 0.000 1.173 215 R HN 0.684 nan 8.270 nan 0.000 0.472 216 I N -1.670 118.814 120.570 -0.144 0.000 2.827 216 I HA 0.916 5.093 4.170 0.011 0.000 0.298 216 I C -0.592 175.660 176.117 0.225 0.000 1.235 216 I CA -1.044 60.258 61.300 0.004 0.000 1.021 216 I CB 2.808 40.697 38.000 -0.185 0.000 1.259 216 I HN 0.552 nan 8.210 nan 0.000 0.427 217 G N 2.466 111.254 108.800 -0.019 0.000 2.704 217 G HA2 0.642 4.609 3.960 0.011 0.000 0.293 217 G HA3 0.642 4.609 3.960 0.011 0.000 0.293 217 G C -2.213 172.385 174.900 -0.503 0.000 1.421 217 G CA -0.843 44.006 45.100 -0.418 0.000 0.870 217 G HN 0.747 nan 8.290 nan 0.000 0.492 218 V N -0.053 119.665 119.914 -0.328 0.000 2.851 218 V HA 0.859 4.986 4.120 0.011 0.000 0.307 218 V C -1.477 174.583 176.094 -0.057 0.000 1.129 218 V CA -0.557 61.612 62.300 -0.219 0.000 0.932 218 V CB 2.195 33.772 31.823 -0.411 0.000 1.024 218 V HN 1.088 nan 8.190 nan 0.000 0.426 219 Q N 6.710 126.530 119.800 0.034 0.000 2.353 219 Q HA 0.650 4.996 4.340 0.011 0.000 0.275 219 Q C -3.021 172.958 176.000 -0.034 0.000 1.029 219 Q CA -1.429 54.383 55.803 0.015 0.000 0.848 219 Q CB 3.436 32.239 28.738 0.107 0.000 1.390 219 Q HN 0.513 nan 8.270 nan 0.000 0.401 220 P HA 0.400 nan 4.420 nan 0.000 0.275 220 P C -1.319 175.963 177.300 -0.030 0.000 1.228 220 P CA -0.389 62.662 63.100 -0.082 0.000 0.786 220 P CB 0.882 32.335 31.700 -0.411 0.000 0.927 221 R N 1.892 122.420 120.500 0.047 0.000 2.771 221 R HA 0.398 4.745 4.340 0.011 0.000 0.274 221 R C -0.585 175.738 176.300 0.039 0.000 0.987 221 R CA -0.524 55.583 56.100 0.012 0.000 0.908 221 R CB 0.784 31.084 30.300 -0.001 0.000 1.213 221 R HN 0.372 nan 8.270 nan 0.000 0.468 222 N N 2.023 120.729 118.700 0.011 0.000 2.738 222 N HA -0.198 4.548 4.740 0.011 0.000 0.249 222 N C -0.847 174.689 175.510 0.043 0.000 1.047 222 N CA 0.946 54.004 53.050 0.014 0.000 0.707 222 N CB -1.278 37.210 38.487 0.002 0.000 0.937 222 N HN 0.534 nan 8.380 nan 0.000 0.545 223 I N 0.737 121.332 120.570 0.042 0.000 2.533 223 I HA 0.033 4.210 4.170 0.011 0.000 0.284 223 I C 1.478 177.643 176.117 0.079 0.000 1.109 223 I CA 0.399 61.746 61.300 0.078 0.000 1.412 223 I CB 0.630 38.635 38.000 0.008 0.000 1.396 223 I HN 0.254 nan 8.210 nan 0.000 0.543 224 T N -0.115 114.517 114.554 0.129 0.000 2.858 224 T HA 0.242 4.599 4.350 0.011 0.000 0.285 224 T C 1.097 175.961 174.700 0.275 0.000 1.052 224 T CA -0.068 62.114 62.100 0.137 0.000 1.009 224 T CB 1.436 70.356 68.868 0.087 0.000 1.241 224 T HN 0.649 nan 8.240 nan 0.000 0.542 225 T N -1.425 113.280 114.554 0.251 0.000 2.977 225 T HA -0.003 4.353 4.350 0.011 0.000 0.271 225 T C 1.371 176.385 174.700 0.522 0.000 1.105 225 T CA 0.901 63.229 62.100 0.380 0.000 1.116 225 T CB -0.431 68.594 68.868 0.262 0.000 0.878 225 T HN 0.690 nan 8.240 nan 0.000 0.509 226 K N 0.380 120.979 120.400 0.333 0.000 2.335 226 K HA 0.475 4.802 4.320 0.011 0.000 0.195 226 K C 1.188 177.711 176.600 -0.129 0.000 1.058 226 K CA 0.324 56.727 56.287 0.194 0.000 0.988 226 K CB 0.720 33.258 32.500 0.063 0.000 0.880 226 K HN 0.503 nan 8.250 nan 0.000 0.513 227 G N 0.527 109.102 108.800 -0.374 0.000 2.356 227 G HA2 0.371 4.338 3.960 0.011 0.000 0.281 227 G HA3 0.371 4.338 3.960 0.011 0.000 0.281 227 G C -1.841 172.808 174.900 -0.419 0.000 1.246 227 G CA -0.792 43.683 45.100 -1.042 0.000 0.889 227 G HN 0.115 nan 8.290 nan 0.000 0.486 228 F N -1.738 117.891 119.950 -0.536 0.000 2.817 228 F HA 0.733 5.267 4.527 0.011 0.000 0.317 228 F C -2.014 173.642 175.800 -0.240 0.000 1.168 228 F CA -1.382 56.439 58.000 -0.298 0.000 0.911 228 F CB 1.143 39.996 39.000 -0.246 0.000 1.337 228 F HN 0.323 nan 8.300 nan 0.000 0.464 229 D N 1.540 121.930 120.400 -0.015 0.000 2.274 229 D HA 0.231 4.877 4.640 0.011 0.000 0.239 229 D C -0.942 175.403 176.300 0.075 0.000 1.104 229 D CA -0.016 53.933 54.000 -0.084 0.000 0.840 229 D CB 1.687 42.469 40.800 -0.030 0.000 1.100 229 D HN 0.858 nan 8.370 nan 0.000 0.477 230 C N 4.179 123.436 119.300 -0.073 0.000 2.349 230 C HA 0.336 4.803 4.460 0.011 0.000 0.348 230 C C -0.076 174.835 174.990 -0.133 0.000 1.223 230 C CA -0.404 58.597 59.018 -0.029 0.000 1.746 230 C CB -1.190 26.476 27.740 -0.124 0.000 2.360 230 C HN 0.300 nan 8.230 nan 0.000 0.533 231 V N 8.336 128.191 119.914 -0.097 0.000 2.318 231 V HA 0.362 4.489 4.120 0.011 0.000 0.271 231 V C -0.122 176.004 176.094 0.053 0.000 1.030 231 V CA -0.166 62.151 62.300 0.028 0.000 0.844 231 V CB 0.152 32.028 31.823 0.087 0.000 1.015 231 V HN 0.725 nan 8.190 nan 0.000 0.460 232 F N 5.617 125.697 119.950 0.216 0.000 2.384 232 F HA 0.681 5.215 4.527 0.011 0.000 0.338 232 F C 0.139 176.112 175.800 0.289 0.000 1.103 232 F CA -0.331 57.787 58.000 0.196 0.000 1.157 232 F CB 0.920 39.996 39.000 0.127 0.000 1.167 232 F HN 0.604 nan 8.300 nan 0.000 0.529 233 Y N -0.757 119.768 120.300 0.376 0.000 2.609 233 Y HA 0.755 5.312 4.550 0.011 0.000 0.336 233 Y C -0.745 175.374 175.900 0.364 0.000 1.129 233 Y CA -1.153 57.130 58.100 0.304 0.000 1.040 233 Y CB 1.671 40.275 38.460 0.240 0.000 1.310 233 Y HN 0.599 nan 8.280 nan 0.000 0.460 234 T N 0.315 115.176 114.554 0.511 0.000 2.696 234 T HA 0.749 5.106 4.350 0.011 0.000 0.291 234 T C -2.157 172.912 174.700 0.614 0.000 1.095 234 T CA -0.398 61.958 62.100 0.426 0.000 1.026 234 T CB 1.152 70.070 68.868 0.083 0.000 1.390 234 T HN 1.087 nan 8.240 nan 0.000 0.513 235 W N 0.917 122.297 121.300 0.133 0.000 2.923 235 W HA 0.687 5.354 4.660 0.011 0.000 0.373 235 W C -0.229 176.331 176.519 0.068 0.000 1.205 235 W CA -0.368 57.039 57.345 0.104 0.000 1.180 235 W CB -0.081 29.449 29.460 0.117 0.000 1.477 235 W HN 0.940 nan 8.180 nan 0.000 0.581 236 N N -0.323 118.493 118.700 0.194 0.000 1.324 236 N HA -0.273 4.474 4.740 0.011 0.000 0.111 236 N C 0.709 176.219 175.510 0.001 0.000 0.839 236 N CA 1.809 54.890 53.050 0.052 0.000 0.856 236 N CB -0.915 37.532 38.487 -0.068 0.000 0.936 236 N HN 0.802 nan 8.380 nan 0.000 0.657 237 E N 0.947 121.122 120.200 -0.040 0.000 2.465 237 E HA 0.129 4.486 4.350 0.011 0.000 0.191 237 E C -0.299 176.267 176.600 -0.057 0.000 1.053 237 E CA 0.044 56.424 56.400 -0.032 0.000 0.869 237 E CB -0.606 29.078 29.700 -0.026 0.000 0.977 237 E HN 0.326 nan 8.360 nan 0.000 0.483 238 N N 1.972 120.608 118.700 -0.107 0.000 2.492 238 N HA 0.007 4.754 4.740 0.011 0.000 0.260 238 N C -0.129 175.341 175.510 -0.066 0.000 1.215 238 N CA 0.431 53.410 53.050 -0.118 0.000 0.923 238 N CB 0.610 38.971 38.487 -0.210 0.000 1.092 238 N HN -0.227 nan 8.380 nan 0.000 0.448 239 K N 1.489 121.858 120.400 -0.052 0.000 2.339 239 K HA 0.408 4.735 4.320 0.011 0.000 0.264 239 K C -1.187 175.402 176.600 -0.019 0.000 0.986 239 K CA -0.612 55.661 56.287 -0.023 0.000 0.866 239 K CB 1.660 34.156 32.500 -0.007 0.000 1.103 239 K HN 0.193 nan 8.250 nan 0.000 0.441 240 V N 4.544 124.451 119.914 -0.012 0.000 2.378 240 V HA 0.119 4.246 4.120 0.011 0.000 0.288 240 V C 0.901 177.004 176.094 0.016 0.000 1.016 240 V CA -0.714 61.582 62.300 -0.007 0.000 0.840 240 V CB 0.874 32.677 31.823 -0.034 0.000 0.994 240 V HN 0.763 nan 8.190 nan 0.000 0.431 241 Y N 4.624 124.878 120.300 -0.076 0.000 2.133 241 Y HA -0.010 4.547 4.550 0.011 0.000 0.287 241 Y C 1.290 177.124 175.900 -0.111 0.000 1.134 241 Y CA 1.552 59.608 58.100 -0.073 0.000 1.133 241 Y CB 0.539 38.969 38.460 -0.049 0.000 0.987 241 Y HN 0.728 nan 8.280 nan 0.000 0.502 242 S N -0.994 114.744 115.700 0.064 0.000 2.565 242 S HA 0.635 5.112 4.470 0.011 0.000 0.269 242 S C -1.600 172.954 174.600 -0.078 0.000 1.153 242 S CA -1.028 57.101 58.200 -0.119 0.000 0.835 242 S CB 1.785 65.005 63.200 0.033 0.000 1.122 242 S HN 0.130 nan 8.310 nan 0.000 0.462 243 L N 0.851 121.924 121.223 -0.250 0.000 2.434 243 L HA 0.721 5.068 4.340 0.011 0.000 0.260 243 L C -0.393 176.419 176.870 -0.097 0.000 0.983 243 L CA -0.690 54.080 54.840 -0.117 0.000 0.820 243 L CB 2.511 44.535 42.059 -0.057 0.000 1.361 243 L HN 0.847 nan 8.230 nan 0.000 0.410 244 R N 1.416 122.095 120.500 0.299 0.000 2.744 244 R HA 0.920 5.267 4.340 0.011 0.000 0.279 244 R C -1.673 174.947 176.300 0.534 0.000 0.977 244 R CA -0.442 55.920 56.100 0.435 0.000 0.906 244 R CB 2.422 32.905 30.300 0.305 0.000 1.197 244 R HN 0.780 nan 8.270 nan 0.000 0.463 245 A N 2.585 125.718 122.820 0.522 0.000 2.572 245 A HA 0.511 4.838 4.320 0.011 0.000 0.295 245 A C -1.751 175.996 177.584 0.272 0.000 1.072 245 A CA -0.875 51.380 52.037 0.364 0.000 0.691 245 A CB 1.755 20.920 19.000 0.274 0.000 1.291 245 A HN 0.682 nan 8.150 nan 0.000 0.404 246 D N 0.430 120.941 120.400 0.186 0.000 2.228 246 D HA 0.583 5.230 4.640 0.011 0.000 0.247 246 D C -0.937 175.472 176.300 0.183 0.000 0.995 246 D CA 0.418 54.501 54.000 0.139 0.000 0.903 246 D CB 1.536 42.373 40.800 0.062 0.000 1.205 246 D HN 0.552 nan 8.370 nan 0.000 0.459 247 Y N -1.250 119.130 120.300 0.133 0.000 2.562 247 Y HA 0.755 5.312 4.550 0.011 0.000 0.343 247 Y C -1.293 174.666 175.900 0.098 0.000 1.025 247 Y CA -1.249 56.923 58.100 0.119 0.000 1.082 247 Y CB 1.083 39.689 38.460 0.244 0.000 1.264 247 Y HN 0.084 nan 8.280 nan 0.000 0.478 248 I N 2.860 123.594 120.570 0.273 0.000 2.468 248 I HA 0.683 4.860 4.170 0.011 0.000 0.285 248 I C -0.782 175.444 176.117 0.182 0.000 1.039 248 I CA -0.846 60.552 61.300 0.163 0.000 1.074 248 I CB 1.920 39.952 38.000 0.054 0.000 1.228 248 I HN 0.872 nan 8.210 nan 0.000 0.436 249 A N 4.031 126.980 122.820 0.215 0.000 2.318 249 A HA 0.929 5.255 4.320 0.011 0.000 0.317 249 A C -0.445 177.077 177.584 -0.104 0.000 1.159 249 A CA -0.437 51.606 52.037 0.010 0.000 0.799 249 A CB 0.959 19.955 19.000 -0.007 0.000 1.194 249 A HN 0.571 nan 8.150 nan 0.000 0.479 250 T N 1.510 115.894 114.554 -0.282 0.000 2.881 250 T HA 0.692 5.048 4.350 0.011 0.000 0.290 250 T C -0.245 174.185 174.700 -0.450 0.000 1.000 250 T CA -0.021 61.922 62.100 -0.262 0.000 0.978 250 T CB 1.649 70.452 68.868 -0.109 0.000 0.997 250 T HN 1.218 nan 8.240 nan 0.000 0.443 251 A N 3.234 125.784 122.820 -0.451 0.000 2.340 251 A HA 0.924 5.251 4.320 0.011 0.000 0.331 251 A C -0.931 176.585 177.584 -0.113 0.000 1.140 251 A CA -0.721 51.102 52.037 -0.357 0.000 0.801 251 A CB 0.820 19.575 19.000 -0.409 0.000 1.234 251 A HN 0.803 nan 8.150 nan 0.000 0.469 252 L N 1.698 122.870 121.223 -0.085 0.000 2.342 252 L HA 0.526 4.873 4.340 0.011 0.000 0.271 252 L C -0.052 176.811 176.870 -0.011 0.000 1.008 252 L CA -0.683 54.135 54.840 -0.036 0.000 0.818 252 L CB 1.360 43.393 42.059 -0.043 0.000 1.296 252 L HN 0.885 nan 8.230 nan 0.000 0.427 253 E N 0.000 120.202 120.200 0.004 0.000 2.725 253 E HA 0.000 4.357 4.350 0.011 0.000 0.291 253 E CA 0.000 56.406 56.400 0.010 0.000 0.976 253 E CB 0.000 29.701 29.700 0.001 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440