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 3fin_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.078 176.300 -0.369 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 1.271 121.260 120.400 -0.686 0.000 4.047 2 K HA -0.114 4.205 4.320 -0.002 0.000 0.379 2 K C 0.944 177.014 176.600 -0.883 0.000 0.767 2 K CA 1.117 56.718 56.287 -1.144 0.000 0.823 2 K CB -0.531 31.685 32.500 -0.473 0.000 1.888 2 K HN 0.614 nan 8.250 nan 0.000 0.316 3 G N 1.732 109.764 108.800 -1.280 0.000 2.543 3 G HA2 0.662 4.621 3.960 -0.002 0.000 0.267 3 G HA3 0.662 4.621 3.960 -0.002 0.000 0.267 3 G C -0.288 174.590 174.900 -0.037 0.000 1.406 3 G CA -0.346 44.574 45.100 -0.299 0.000 1.048 3 G HN 0.666 nan 8.290 nan 0.000 0.548 4 I N -1.272 119.366 120.570 0.114 0.000 4.174 4 I HA -0.022 4.147 4.170 -0.002 0.000 0.297 4 I C -0.520 175.720 176.117 0.205 0.000 1.684 4 I CA -0.479 60.927 61.300 0.176 0.000 1.358 4 I CB -0.865 37.259 38.000 0.206 0.000 2.517 4 I HN 0.461 nan 8.210 nan 0.000 0.433 5 L N 6.142 127.522 121.223 0.262 0.000 2.474 5 L HA 0.847 5.186 4.340 -0.002 0.000 0.259 5 L C 1.158 178.283 176.870 0.425 0.000 1.232 5 L CA 0.544 55.553 54.840 0.283 0.000 0.821 5 L CB 0.438 42.739 42.059 0.405 0.000 1.108 5 L HN 0.865 nan 8.230 nan 0.000 0.495 6 G N -0.322 108.543 108.800 0.109 0.000 2.430 6 G HA2 0.492 4.451 3.960 -0.002 0.000 0.300 6 G HA3 0.492 4.451 3.960 -0.002 0.000 0.300 6 G C -1.646 173.108 174.900 -0.244 0.000 1.330 6 G CA -0.081 45.096 45.100 0.129 0.000 0.813 6 G HN 0.653 nan 8.290 nan 0.000 0.487 7 V N -1.806 118.049 119.914 -0.099 0.000 2.686 7 V HA 0.810 4.929 4.120 -0.002 0.000 0.306 7 V C -0.133 175.932 176.094 -0.049 0.000 1.065 7 V CA -1.054 61.164 62.300 -0.137 0.000 0.894 7 V CB 1.432 33.157 31.823 -0.163 0.000 1.004 7 V HN 1.068 nan 8.190 nan 0.000 0.424 8 K N 2.885 123.250 120.400 -0.059 0.000 2.469 8 K HA 0.404 4.723 4.320 -0.002 0.000 0.274 8 K C 0.547 177.130 176.600 -0.028 0.000 0.983 8 K CA 0.694 56.957 56.287 -0.040 0.000 0.974 8 K CB 1.506 33.978 32.500 -0.047 0.000 0.913 8 K HN 1.477 nan 8.250 nan 0.000 0.493 9 V N 0.114 120.017 119.914 -0.018 0.000 3.392 9 V HA 0.485 4.604 4.120 -0.002 0.000 0.285 9 V C 0.306 176.392 176.094 -0.015 0.000 1.582 9 V CA 0.881 63.175 62.300 -0.011 0.000 1.034 9 V CB -0.156 31.669 31.823 0.003 0.000 0.846 9 V HN 1.066 nan 8.190 nan 0.000 0.431 10 G N 0.930 109.718 108.800 -0.020 0.000 2.302 10 G HA2 0.400 4.358 3.960 -0.002 0.000 0.264 10 G HA3 0.400 4.358 3.960 -0.002 0.000 0.264 10 G C -0.991 173.893 174.900 -0.027 0.000 1.335 10 G CA -0.194 44.893 45.100 -0.023 0.000 0.982 10 G HN 1.615 nan 8.290 nan 0.000 0.473 11 M N -1.343 118.239 119.600 -0.030 0.000 2.624 11 M HA 0.708 5.187 4.480 -0.002 0.000 0.286 11 M C -0.542 175.733 176.300 -0.043 0.000 1.095 11 M CA -0.062 55.215 55.300 -0.038 0.000 0.865 11 M CB 1.684 34.260 32.600 -0.039 0.000 1.762 11 M HN 2.031 nan 8.290 nan 0.000 0.527 12 T N -0.820 113.700 114.554 -0.057 0.000 2.598 12 T HA 0.856 5.205 4.350 -0.002 0.000 0.289 12 T C -1.237 173.401 174.700 -0.103 0.000 1.056 12 T CA -0.921 61.137 62.100 -0.071 0.000 1.088 12 T CB 1.918 70.742 68.868 -0.073 0.000 1.519 12 T HN 1.172 nan 8.240 nan 0.000 0.488 13 R N 0.058 120.466 120.500 -0.153 0.000 2.837 13 R HA 0.890 5.229 4.340 -0.002 0.000 0.271 13 R C -0.481 175.582 176.300 -0.396 0.000 0.993 13 R CA -1.120 54.842 56.100 -0.231 0.000 0.931 13 R CB 1.628 31.798 30.300 -0.217 0.000 1.206 13 R HN 0.940 nan 8.270 nan 0.000 0.474 14 I N -2.698 117.598 120.570 -0.458 0.000 3.516 14 I HA 0.695 4.864 4.170 -0.002 0.000 0.302 14 I C -1.304 174.373 176.117 -0.733 0.000 1.143 14 I CA -1.408 59.542 61.300 -0.582 0.000 1.003 14 I CB 1.733 39.590 38.000 -0.239 0.000 1.347 14 I HN 0.424 nan 8.210 nan 0.000 0.486 15 F N -0.109 119.840 119.950 -0.002 0.000 2.631 15 F HA 0.762 5.288 4.527 -0.002 0.000 0.328 15 F C -0.289 175.510 175.800 -0.001 0.000 1.067 15 F CA -0.824 57.175 58.000 -0.002 0.000 0.969 15 F CB 1.700 40.700 39.000 -0.001 0.000 1.332 15 F HN 0.278 nan 8.300 nan 0.000 0.490 16 R N 0.980 121.615 120.500 0.226 0.000 2.518 16 R HA 0.236 4.575 4.340 -0.002 0.000 0.287 16 R C -0.872 175.478 176.300 0.084 0.000 1.135 16 R CA -0.435 55.734 56.100 0.115 0.000 0.967 16 R CB 1.798 32.142 30.300 0.073 0.000 1.212 16 R HN 0.791 nan 8.270 nan 0.000 0.422 17 D N 1.355 121.790 120.400 0.058 0.000 4.365 17 D HA -0.246 4.393 4.640 -0.002 0.000 0.211 17 D C -0.055 176.254 176.300 0.014 0.000 1.059 17 D CA 2.492 56.510 54.000 0.030 0.000 2.239 17 D CB -0.498 40.317 40.800 0.024 0.000 1.164 17 D HN 0.753 nan 8.370 nan 0.000 0.406 18 D N -0.851 119.560 120.400 0.018 0.000 2.912 18 D HA 0.112 4.751 4.640 -0.002 0.000 0.297 18 D C -0.475 175.826 176.300 0.003 0.000 1.636 18 D CA -0.071 53.913 54.000 -0.026 0.000 0.868 18 D CB 0.351 41.125 40.800 -0.044 0.000 1.484 18 D HN 0.583 nan 8.370 nan 0.000 0.423 19 R N -0.025 120.526 120.500 0.086 0.000 2.561 19 R HA 0.824 5.163 4.340 -0.002 0.000 0.297 19 R C -0.388 176.070 176.300 0.263 0.000 0.969 19 R CA -0.815 55.359 56.100 0.124 0.000 0.879 19 R CB 1.770 32.115 30.300 0.075 0.000 1.178 19 R HN -0.134 nan 8.270 nan 0.000 0.445 20 A N 2.923 125.938 122.820 0.325 0.000 2.440 20 A HA 0.460 4.778 4.320 -0.002 0.000 0.251 20 A C 0.259 177.889 177.584 0.077 0.000 1.089 20 A CA -0.540 51.686 52.037 0.314 0.000 0.779 20 A CB 0.482 19.687 19.000 0.342 0.000 1.022 20 A HN 0.665 nan 8.150 nan 0.000 0.492 21 V N 0.728 120.618 119.914 -0.041 0.000 2.604 21 V HA 0.696 4.815 4.120 -0.002 0.000 0.305 21 V C -2.720 173.324 176.094 -0.083 0.000 1.043 21 V CA -2.422 59.849 62.300 -0.048 0.000 0.888 21 V CB 1.896 33.693 31.823 -0.044 0.000 0.995 21 V HN 0.770 nan 8.190 nan 0.000 0.429 22 P HA 0.354 nan 4.420 nan 0.000 0.286 22 P C -0.581 176.684 177.300 -0.059 0.000 1.321 22 P CA -0.087 62.979 63.100 -0.057 0.000 0.790 22 P CB 1.397 33.075 31.700 -0.037 0.000 0.897 23 V N 0.869 120.741 119.914 -0.070 0.000 2.540 23 V HA 0.645 4.764 4.120 -0.002 0.000 0.302 23 V C -0.055 176.005 176.094 -0.056 0.000 1.035 23 V CA -0.652 61.609 62.300 -0.063 0.000 0.873 23 V CB 1.592 33.372 31.823 -0.071 0.000 0.992 23 V HN 0.477 nan 8.190 nan 0.000 0.428 24 T N 3.706 118.230 114.554 -0.050 0.000 2.767 24 T HA 0.514 4.863 4.350 -0.002 0.000 0.284 24 T C -0.329 174.347 174.700 -0.039 0.000 0.973 24 T CA -0.288 61.785 62.100 -0.044 0.000 0.996 24 T CB 1.088 69.930 68.868 -0.044 0.000 0.927 24 T HN 0.792 nan 8.240 nan 0.000 0.456 25 V N 7.915 127.810 119.914 -0.032 0.000 2.352 25 V HA 0.247 4.366 4.120 -0.002 0.000 0.253 25 V C 0.552 176.639 176.094 -0.011 0.000 1.083 25 V CA -0.596 61.691 62.300 -0.020 0.000 0.993 25 V CB -0.548 31.266 31.823 -0.015 0.000 1.111 25 V HN 0.751 nan 8.190 nan 0.000 0.490 26 I N 4.875 125.440 120.570 -0.008 0.000 2.886 26 I HA 0.299 4.468 4.170 -0.002 0.000 0.299 26 I C 0.049 176.190 176.117 0.040 0.000 1.044 26 I CA -0.397 60.907 61.300 0.007 0.000 1.310 26 I CB 1.591 39.593 38.000 0.002 0.000 1.441 26 I HN 0.445 nan 8.210 nan 0.000 0.578 27 L N 4.510 125.778 121.223 0.075 0.000 2.470 27 L HA 0.600 4.939 4.340 -0.002 0.000 0.253 27 L C -0.146 176.864 176.870 0.232 0.000 1.163 27 L CA -0.214 54.699 54.840 0.121 0.000 0.932 27 L CB 0.660 42.787 42.059 0.114 0.000 1.213 27 L HN 0.596 nan 8.230 nan 0.000 0.485 28 A N 1.991 124.935 122.820 0.207 0.000 2.322 28 A HA 0.856 5.175 4.320 -0.002 0.000 0.269 28 A C 0.424 178.084 177.584 0.126 0.000 1.094 28 A CA 0.267 52.475 52.037 0.285 0.000 0.807 28 A CB 0.545 19.679 19.000 0.223 0.000 1.047 28 A HN 0.812 nan 8.150 nan 0.000 0.487 29 G N -0.177 108.560 108.800 -0.104 0.000 2.605 29 G HA2 0.617 4.576 3.960 -0.002 0.000 0.296 29 G HA3 0.617 4.576 3.960 -0.002 0.000 0.296 29 G C -3.216 171.506 174.900 -0.296 0.000 1.304 29 G CA -1.717 43.214 45.100 -0.282 0.000 0.941 29 G HN 0.472 nan 8.290 nan 0.000 0.475 30 P HA 0.082 nan 4.420 nan 0.000 0.257 30 P C -0.182 176.995 177.300 -0.205 0.000 1.162 30 P CA 0.123 63.128 63.100 -0.158 0.000 0.762 30 P CB 0.290 31.910 31.700 -0.132 0.000 0.753 31 C N 7.656 126.880 119.300 -0.126 0.000 2.125 31 C HA 0.229 4.688 4.460 -0.002 0.000 0.355 31 C C -1.991 172.955 174.990 -0.074 0.000 1.047 31 C CA -1.723 57.238 59.018 -0.095 0.000 1.501 31 C CB -0.477 27.267 27.740 0.007 0.000 1.783 31 C HN 0.512 nan 8.230 nan 0.000 0.455 32 P HA -0.060 nan 4.420 nan 0.000 0.253 32 P C 0.271 177.496 177.300 -0.126 0.000 1.170 32 P CA 0.728 63.738 63.100 -0.150 0.000 0.806 32 P CB 0.215 31.821 31.700 -0.157 0.000 0.775 33 V N 5.576 125.412 119.914 -0.129 0.000 2.655 33 V HA 0.082 4.200 4.120 -0.002 0.000 0.300 33 V C 0.957 177.018 176.094 -0.055 0.000 1.044 33 V CA 0.665 62.949 62.300 -0.027 0.000 1.095 33 V CB 0.887 32.728 31.823 0.030 0.000 0.952 33 V HN 0.432 nan 8.190 nan 0.000 0.485 34 V N 3.009 123.006 119.914 0.138 0.000 3.276 34 V HA 0.573 4.692 4.120 -0.002 0.000 0.319 34 V C -0.187 176.179 176.094 0.453 0.000 1.476 34 V CA 0.643 63.126 62.300 0.305 0.000 1.097 34 V CB -0.469 31.447 31.823 0.154 0.000 0.988 34 V HN 1.106 nan 8.190 nan 0.000 0.473 35 Q N 0.333 120.337 119.800 0.341 0.000 2.736 35 Q HA 0.572 4.911 4.340 -0.002 0.000 0.273 35 Q C -1.620 174.460 176.000 0.133 0.000 0.948 35 Q CA -0.618 55.312 55.803 0.211 0.000 0.854 35 Q CB 2.055 30.901 28.738 0.180 0.000 1.569 35 Q HN 0.564 nan 8.270 nan 0.000 0.405 36 R N 0.909 121.448 120.500 0.064 0.000 2.867 36 R HA 0.686 5.025 4.340 -0.002 0.000 0.268 36 R C -1.065 175.246 176.300 0.018 0.000 1.014 36 R CA -0.894 55.226 56.100 0.034 0.000 0.946 36 R CB 2.075 32.363 30.300 -0.020 0.000 1.208 36 R HN 0.490 nan 8.270 nan 0.000 0.477 37 R N 0.617 121.119 120.500 0.005 0.000 2.855 37 R HA 0.206 4.545 4.340 -0.002 0.000 0.261 37 R C -1.132 175.104 176.300 -0.107 0.000 1.826 37 R CA -0.343 55.713 56.100 -0.074 0.000 1.435 37 R CB 1.869 32.111 30.300 -0.098 0.000 1.383 37 R HN 0.517 nan 8.270 nan 0.000 0.583 38 T N 3.370 117.870 114.554 -0.089 0.000 2.900 38 T HA 0.043 4.392 4.350 -0.002 0.000 0.307 38 T C -1.074 173.565 174.700 -0.102 0.000 1.065 38 T CA -0.972 61.084 62.100 -0.074 0.000 1.105 38 T CB 0.800 69.631 68.868 -0.061 0.000 0.979 38 T HN 0.252 nan 8.240 nan 0.000 0.544 39 P HA -0.154 nan 4.420 nan 0.000 0.217 39 P C 0.976 178.231 177.300 -0.076 0.000 1.148 39 P CA 1.323 64.380 63.100 -0.072 0.000 0.828 39 P CB 0.257 31.939 31.700 -0.031 0.000 0.783 40 E N 0.127 120.288 120.200 -0.064 0.000 2.150 40 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 40 E C 1.912 178.469 176.600 -0.072 0.000 0.985 40 E CA 1.003 57.369 56.400 -0.056 0.000 0.814 40 E CB -0.124 29.548 29.700 -0.046 0.000 0.752 40 E HN 0.420 nan 8.360 nan 0.000 0.466 41 K N 0.663 121.006 120.400 -0.095 0.000 2.074 41 K HA -0.034 4.285 4.320 -0.002 0.000 0.214 41 K C 1.615 178.119 176.600 -0.160 0.000 1.029 41 K CA 1.134 57.356 56.287 -0.109 0.000 0.966 41 K CB -0.026 32.411 32.500 -0.106 0.000 0.945 41 K HN -0.093 nan 8.250 nan 0.000 0.453 42 D N -1.445 118.788 120.400 -0.277 0.000 2.240 42 D HA 0.067 4.706 4.640 -0.002 0.000 0.206 42 D C 1.059 177.039 176.300 -0.534 0.000 0.963 42 D CA 1.216 54.942 54.000 -0.456 0.000 0.863 42 D CB 0.636 40.983 40.800 -0.755 0.000 0.973 42 D HN 0.641 nan 8.370 nan 0.000 0.501 43 G N -0.886 107.648 108.800 -0.444 0.000 2.278 43 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.210 43 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.210 43 G C 0.739 175.581 174.900 -0.096 0.000 1.000 43 G CA 0.194 45.160 45.100 -0.223 0.000 0.635 43 G HN 0.258 nan 8.290 nan 0.000 0.495 44 Y N 0.597 120.908 120.300 0.019 0.000 2.342 44 Y HA 0.529 5.077 4.550 -0.002 0.000 0.259 44 Y C 1.681 177.597 175.900 0.027 0.000 1.049 44 Y CA 0.919 59.033 58.100 0.025 0.000 1.059 44 Y CB -0.705 37.773 38.460 0.030 0.000 1.026 44 Y HN 0.429 nan 8.280 nan 0.000 0.473 45 T N -0.321 114.355 114.554 0.205 0.000 3.854 45 T HA 0.436 4.785 4.350 -0.002 0.000 0.267 45 T C -0.720 174.078 174.700 0.164 0.000 0.611 45 T CA -0.055 62.115 62.100 0.117 0.000 1.467 45 T CB -1.451 67.466 68.868 0.082 0.000 1.591 45 T HN 0.819 nan 8.240 nan 0.000 0.712 46 A N 1.276 124.209 122.820 0.189 0.000 2.507 46 A HA 1.020 5.339 4.320 -0.002 0.000 0.284 46 A C -1.158 176.515 177.584 0.148 0.000 1.281 46 A CA -0.840 51.311 52.037 0.189 0.000 0.744 46 A CB 1.629 20.758 19.000 0.214 0.000 1.332 46 A HN 0.770 nan 8.150 nan 0.000 0.454 47 V N 0.664 120.675 119.914 0.162 0.000 2.525 47 V HA 0.433 4.552 4.120 -0.002 0.000 0.299 47 V C -0.375 175.810 176.094 0.152 0.000 1.034 47 V CA -0.339 62.040 62.300 0.131 0.000 0.863 47 V CB 1.363 33.239 31.823 0.089 0.000 0.999 47 V HN 0.876 nan 8.190 nan 0.000 0.423 48 Q N 4.525 124.411 119.800 0.142 0.000 2.472 48 Q HA 0.363 4.702 4.340 -0.002 0.000 0.227 48 Q C -0.568 175.509 176.000 0.128 0.000 1.156 48 Q CA -0.394 55.491 55.803 0.136 0.000 0.924 48 Q CB 0.415 29.236 28.738 0.137 0.000 1.354 48 Q HN 0.566 nan 8.270 nan 0.000 0.525 49 L N 1.587 122.887 121.223 0.129 0.000 2.482 49 L HA 0.634 4.973 4.340 -0.002 0.000 0.242 49 L C 0.849 177.782 176.870 0.105 0.000 1.210 49 L CA 0.136 55.045 54.840 0.116 0.000 0.819 49 L CB 0.375 42.524 42.059 0.150 0.000 1.203 49 L HN 0.713 nan 8.230 nan 0.000 0.495 50 G N -1.331 107.521 108.800 0.087 0.000 2.660 50 G HA2 0.542 4.501 3.960 -0.002 0.000 0.294 50 G HA3 0.542 4.501 3.960 -0.002 0.000 0.294 50 G C -1.235 173.738 174.900 0.121 0.000 1.369 50 G CA -0.165 44.991 45.100 0.094 0.000 0.912 50 G HN 0.403 nan 8.290 nan 0.000 0.479 51 F N -0.110 119.846 119.950 0.011 0.000 2.061 51 F HA 0.565 5.091 4.527 -0.002 0.000 0.207 51 F C 0.277 176.079 175.800 0.003 0.000 1.294 51 F CA -0.543 57.463 58.000 0.009 0.000 1.246 51 F CB -0.127 38.881 39.000 0.013 0.000 1.941 51 F HN 0.278 nan 8.300 nan 0.000 0.128 52 L N 3.567 125.124 121.223 0.556 0.000 2.806 52 L HA -0.073 4.266 4.340 -0.002 0.000 0.282 52 L C -1.905 175.028 176.870 0.106 0.000 1.166 52 L CA -0.244 54.771 54.840 0.291 0.000 0.969 52 L CB -0.789 41.407 42.059 0.228 0.000 1.304 52 L HN 0.195 nan 8.230 nan 0.000 0.474 53 P HA -0.177 nan 4.420 nan 0.000 0.212 53 P C -0.498 176.812 177.300 0.015 0.000 1.027 53 P CA 0.381 63.482 63.100 0.001 0.000 0.913 53 P CB -0.121 31.568 31.700 -0.020 0.000 0.573 54 Q N 0.629 120.436 119.800 0.011 0.000 2.943 54 Q HA -0.186 4.153 4.340 -0.002 0.000 0.398 54 Q C -0.908 175.102 176.000 0.017 0.000 1.173 54 Q CA 1.028 56.838 55.803 0.011 0.000 1.154 54 Q CB -1.082 27.663 28.738 0.012 0.000 1.158 54 Q HN 0.309 nan 8.270 nan 0.000 0.479 55 N N 2.890 121.598 118.700 0.012 0.000 3.261 55 N HA 0.159 4.897 4.740 -0.002 0.000 0.227 55 N C -2.917 172.599 175.510 0.010 0.000 1.338 55 N CA -0.946 52.112 53.050 0.014 0.000 0.833 55 N CB 1.448 39.946 38.487 0.017 0.000 1.606 55 N HN 0.468 nan 8.380 nan 0.000 0.649 56 P HA -0.003 nan 4.420 nan 0.000 0.254 56 P C 0.126 177.431 177.300 0.008 0.000 1.467 56 P CA 0.245 63.349 63.100 0.007 0.000 1.281 56 P CB 0.112 31.816 31.700 0.007 0.000 1.754 57 K N 2.176 122.581 120.400 0.008 0.000 2.850 57 K HA -0.268 4.051 4.320 -0.002 0.000 0.254 57 K C 0.395 177.000 176.600 0.009 0.000 0.991 57 K CA 0.962 57.254 56.287 0.008 0.000 0.751 57 K CB -1.271 31.234 32.500 0.007 0.000 1.215 57 K HN 0.349 nan 8.250 nan 0.000 0.473 58 R N -0.341 120.165 120.500 0.009 0.000 2.526 58 R HA 0.025 4.364 4.340 -0.002 0.000 0.223 58 R C 1.504 177.810 176.300 0.010 0.000 1.250 58 R CA 0.553 56.658 56.100 0.009 0.000 1.227 58 R CB 0.015 30.320 30.300 0.009 0.000 1.109 58 R HN 0.156 nan 8.270 nan 0.000 0.499 59 V N 1.014 120.935 119.914 0.010 0.000 3.052 59 V HA -0.121 3.998 4.120 -0.002 0.000 0.254 59 V C 0.281 176.380 176.094 0.009 0.000 1.100 59 V CA 1.158 63.465 62.300 0.011 0.000 1.112 59 V CB -0.603 31.229 31.823 0.014 0.000 0.738 59 V HN 0.765 nan 8.190 nan 0.000 0.469 60 N N 1.536 120.241 118.700 0.007 0.000 1.177 60 N HA -0.437 4.301 4.740 -0.002 0.000 0.103 60 N C 1.256 176.769 175.510 0.004 0.000 0.767 60 N CA 2.176 55.229 53.050 0.005 0.000 0.829 60 N CB -1.335 37.155 38.487 0.004 0.000 0.988 60 N HN 0.517 nan 8.380 nan 0.000 0.668 61 R N -0.253 120.248 120.500 0.001 0.000 2.105 61 R HA -0.039 4.299 4.340 -0.002 0.000 0.239 61 R C -1.104 175.193 176.300 -0.004 0.000 1.135 61 R CA 1.659 57.758 56.100 -0.002 0.000 0.967 61 R CB -1.640 28.659 30.300 -0.003 0.000 0.861 61 R HN 0.632 nan 8.270 nan 0.000 0.442 62 P HA 0.061 nan 4.420 nan 0.000 0.220 62 P C 0.328 177.628 177.300 0.001 0.000 1.806 62 P CA 0.138 63.235 63.100 -0.005 0.000 0.976 62 P CB 0.444 32.145 31.700 0.000 0.000 1.952 63 L N 1.276 122.499 121.223 -0.000 0.000 2.217 63 L HA -0.015 4.324 4.340 -0.002 0.000 0.211 63 L C 1.457 178.337 176.870 0.017 0.000 1.107 63 L CA 0.506 55.352 54.840 0.011 0.000 0.783 63 L CB -0.337 41.729 42.059 0.013 0.000 0.919 63 L HN 0.165 nan 8.230 nan 0.000 0.442 64 K N 0.955 121.350 120.400 -0.009 0.000 3.585 64 K HA -0.232 4.087 4.320 -0.002 0.000 0.272 64 K C 0.657 177.301 176.600 0.075 0.000 0.828 64 K CA 0.371 56.642 56.287 -0.027 0.000 0.631 64 K CB -1.326 31.157 32.500 -0.029 0.000 1.636 64 K HN 0.536 nan 8.250 nan 0.000 0.448 65 G N 0.741 109.598 108.800 0.095 0.000 3.448 65 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.261 65 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.261 65 G C 0.421 175.456 174.900 0.226 0.000 1.173 65 G CA 0.157 45.339 45.100 0.138 0.000 0.835 65 G HN 0.835 nan 8.290 nan 0.000 0.534 66 H N -1.765 117.361 119.070 0.092 0.000 2.832 66 H HA 0.394 4.949 4.556 -0.002 0.000 0.297 66 H C -0.697 174.722 175.328 0.151 0.000 1.103 66 H CA -0.589 55.508 56.048 0.082 0.000 1.201 66 H CB -0.310 29.471 29.762 0.033 0.000 1.291 66 H HN 0.215 nan 8.280 nan 0.000 0.614 67 F N 0.423 120.427 119.950 0.089 0.000 2.787 67 F HA 0.385 4.911 4.527 -0.002 0.000 0.340 67 F C 0.800 176.605 175.800 0.009 0.000 1.232 67 F CA -0.740 57.256 58.000 -0.007 0.000 1.051 67 F CB 1.235 40.251 39.000 0.026 0.000 1.330 67 F HN 0.228 nan 8.300 nan 0.000 0.522 68 A N 4.662 127.653 122.820 0.286 0.000 1.935 68 A HA -0.361 3.958 4.320 -0.002 0.000 0.224 68 A C 1.982 179.506 177.584 -0.100 0.000 1.324 68 A CA 2.628 54.696 52.037 0.052 0.000 0.686 68 A CB -0.539 18.489 19.000 0.047 0.000 0.837 68 A HN 0.804 nan 8.150 nan 0.000 0.481 69 K N -0.491 119.697 120.400 -0.352 0.000 2.259 69 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 69 K C 1.929 178.422 176.600 -0.178 0.000 1.044 69 K CA 1.424 57.490 56.287 -0.368 0.000 0.931 69 K CB -0.895 31.207 32.500 -0.662 0.000 0.726 69 K HN 0.670 nan 8.250 nan 0.000 0.467 70 A N 0.227 122.991 122.820 -0.093 0.000 1.853 70 A HA -0.325 3.994 4.320 -0.002 0.000 0.255 70 A C 2.026 179.590 177.584 -0.034 0.000 2.273 70 A CA 2.790 54.816 52.037 -0.018 0.000 0.797 70 A CB -1.826 17.189 19.000 0.025 0.000 0.844 70 A HN 0.648 nan 8.150 nan 0.000 0.520 71 G N -2.468 106.308 108.800 -0.040 0.000 2.420 71 G HA2 0.023 3.982 3.960 -0.002 0.000 0.305 71 G HA3 0.023 3.982 3.960 -0.002 0.000 0.305 71 G C 0.679 175.566 174.900 -0.022 0.000 0.971 71 G CA 0.997 46.074 45.100 -0.038 0.000 0.843 71 G HN 2.039 nan 8.290 nan 0.000 0.512 72 V N -2.221 117.688 119.914 -0.008 0.000 4.436 72 V HA -0.183 3.936 4.120 -0.002 0.000 0.401 72 V C 0.771 176.868 176.094 0.005 0.000 0.653 72 V CA 0.721 63.022 62.300 0.001 0.000 1.676 72 V CB -1.681 30.142 31.823 0.000 0.000 2.052 72 V HN 0.999 nan 8.190 nan 0.000 0.484 73 E N 4.904 125.111 120.200 0.013 0.000 3.715 73 E HA -0.119 4.230 4.350 -0.002 0.000 0.296 73 E C -1.462 175.153 176.600 0.025 0.000 0.773 73 E CA 0.464 56.877 56.400 0.021 0.000 1.017 73 E CB 0.462 30.179 29.700 0.028 0.000 0.914 73 E HN 0.636 nan 8.360 nan 0.000 0.552 74 P HA -0.036 nan 4.420 nan 0.000 0.273 74 P C 0.920 178.262 177.300 0.071 0.000 1.428 74 P CA -0.088 63.045 63.100 0.054 0.000 0.995 74 P CB 0.559 32.296 31.700 0.062 0.000 1.286 75 V N 2.178 122.126 119.914 0.056 0.000 2.495 75 V HA -0.271 3.848 4.120 -0.002 0.000 0.260 75 V C 2.009 178.137 176.094 0.056 0.000 1.097 75 V CA 1.704 64.032 62.300 0.047 0.000 1.105 75 V CB -1.697 30.146 31.823 0.035 0.000 0.678 75 V HN 0.301 nan 8.190 nan 0.000 0.469 76 R N 0.640 121.194 120.500 0.090 0.000 2.500 76 R HA 0.139 4.478 4.340 -0.002 0.000 0.212 76 R C 0.564 176.913 176.300 0.081 0.000 1.330 76 R CA -0.085 56.064 56.100 0.083 0.000 1.262 76 R CB -1.495 28.904 30.300 0.165 0.000 0.998 76 R HN 0.598 nan 8.270 nan 0.000 0.484 77 I N -1.349 119.262 120.570 0.068 0.000 5.691 77 I HA -0.397 3.772 4.170 -0.002 0.000 0.126 77 I C 0.058 176.226 176.117 0.085 0.000 1.270 77 I CA 1.129 62.466 61.300 0.060 0.000 2.583 77 I CB -0.828 37.192 38.000 0.033 0.000 2.270 77 I HN 0.123 nan 8.210 nan 0.000 0.308 78 L N 1.704 122.970 121.223 0.072 0.000 2.342 78 L HA 0.804 5.143 4.340 -0.002 0.000 0.271 78 L C -0.386 176.527 176.870 0.072 0.000 1.008 78 L CA -0.903 53.988 54.840 0.085 0.000 0.818 78 L CB 1.972 44.081 42.059 0.083 0.000 1.296 78 L HN 0.473 nan 8.230 nan 0.000 0.427 79 R N 0.601 121.151 120.500 0.084 0.000 2.515 79 R HA 0.315 4.654 4.340 -0.002 0.000 0.278 79 R C -0.912 175.441 176.300 0.088 0.000 1.107 79 R CA -0.609 55.531 56.100 0.067 0.000 0.945 79 R CB 2.095 32.425 30.300 0.049 0.000 1.219 79 R HN 0.606 nan 8.270 nan 0.000 0.434 80 E N 2.303 122.551 120.200 0.081 0.000 2.563 80 E HA 0.130 4.479 4.350 -0.002 0.000 0.260 80 E C 0.090 176.758 176.600 0.113 0.000 1.391 80 E CA 0.116 56.579 56.400 0.106 0.000 1.079 80 E CB 0.506 30.258 29.700 0.088 0.000 0.984 80 E HN 0.256 nan 8.360 nan 0.000 0.563 81 I N 2.190 122.848 120.570 0.147 0.000 2.854 81 I HA 0.082 4.251 4.170 -0.002 0.000 0.280 81 I C 0.649 176.858 176.117 0.153 0.000 1.482 81 I CA -0.184 61.203 61.300 0.146 0.000 0.884 81 I CB 0.523 38.654 38.000 0.218 0.000 1.600 81 I HN 0.470 nan 8.210 nan 0.000 0.585 82 R N 2.622 123.179 120.500 0.096 0.000 2.397 82 R HA -0.274 4.065 4.340 -0.002 0.000 0.194 82 R C 0.316 176.695 176.300 0.132 0.000 0.941 82 R CA 2.488 58.641 56.100 0.088 0.000 0.434 82 R CB -0.415 29.913 30.300 0.048 0.000 0.737 82 R HN 0.479 nan 8.270 nan 0.000 0.272 83 D N -1.406 119.078 120.400 0.140 0.000 2.886 83 D HA 0.207 4.845 4.640 -0.002 0.000 0.355 83 D C -0.973 175.474 176.300 0.245 0.000 1.274 83 D CA -0.118 53.976 54.000 0.158 0.000 0.836 83 D CB -0.303 40.563 40.800 0.111 0.000 1.109 83 D HN 0.124 nan 8.370 nan 0.000 0.488 84 F N 0.919 120.900 119.950 0.052 0.000 2.556 84 F HA 0.457 4.983 4.527 -0.002 0.000 0.327 84 F C -0.123 175.702 175.800 0.042 0.000 1.059 84 F CA -0.750 57.275 58.000 0.042 0.000 0.953 84 F CB 1.819 40.845 39.000 0.044 0.000 1.227 84 F HN -0.161 nan 8.300 nan 0.000 0.478 85 N N 4.610 123.067 118.700 -0.405 0.000 3.409 85 N HA 0.106 4.845 4.740 -0.002 0.000 0.169 85 N C -3.082 172.165 175.510 -0.438 0.000 1.443 85 N CA -0.646 52.177 53.050 -0.378 0.000 0.933 85 N CB 0.747 39.167 38.487 -0.111 0.000 1.669 85 N HN 0.410 nan 8.380 nan 0.000 0.640 86 P HA 0.274 nan 4.420 nan 0.000 0.306 86 P C -0.546 176.626 177.300 -0.214 0.000 1.309 86 P CA -0.250 62.608 63.100 -0.404 0.000 0.759 86 P CB 0.631 32.038 31.700 -0.489 0.000 1.314 87 E N -0.247 119.879 120.200 -0.123 0.000 1.939 87 E HA 0.204 4.553 4.350 -0.002 0.000 0.259 87 E C 0.624 177.194 176.600 -0.050 0.000 1.259 87 E CA -0.565 55.795 56.400 -0.068 0.000 0.971 87 E CB -1.167 28.507 29.700 -0.043 0.000 1.055 87 E HN 0.530 nan 8.360 nan 0.000 0.420 88 G N 3.743 112.530 108.800 -0.022 0.000 2.388 88 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.289 88 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.289 88 G C -0.417 174.519 174.900 0.060 0.000 0.791 88 G CA 0.265 45.403 45.100 0.062 0.000 1.619 88 G HN 0.707 nan 8.290 nan 0.000 0.375 89 D N 0.288 120.665 120.400 -0.038 0.000 3.204 89 D HA 0.182 4.821 4.640 -0.002 0.000 0.220 89 D C -0.086 176.158 176.300 -0.094 0.000 1.451 89 D CA 0.126 54.073 54.000 -0.088 0.000 1.183 89 D CB -0.455 40.318 40.800 -0.046 0.000 1.348 89 D HN 0.371 nan 8.370 nan 0.000 0.664 90 T N -0.405 114.080 114.554 -0.115 0.000 0.600 90 T HA -0.143 4.205 4.350 -0.002 0.000 0.767 90 T C -0.159 174.509 174.700 -0.052 0.000 0.991 90 T CA 0.086 62.131 62.100 -0.091 0.000 4.044 90 T CB -0.276 68.536 68.868 -0.094 0.000 2.284 90 T HN 0.172 nan 8.240 nan 0.000 0.395 91 V N 6.150 126.051 119.914 -0.022 0.000 2.405 91 V HA 0.127 4.246 4.120 -0.002 0.000 0.264 91 V C 1.893 177.984 176.094 -0.005 0.000 1.048 91 V CA 0.879 63.194 62.300 0.026 0.000 0.966 91 V CB 1.071 32.972 31.823 0.130 0.000 1.015 91 V HN 1.172 nan 8.190 nan 0.000 0.477 92 T N 5.229 119.771 114.554 -0.019 0.000 2.327 92 T HA -0.148 4.201 4.350 -0.002 0.000 0.228 92 T C 1.317 176.003 174.700 -0.023 0.000 1.459 92 T CA 2.020 64.102 62.100 -0.030 0.000 1.258 92 T CB -0.053 68.796 68.868 -0.033 0.000 0.865 92 T HN 0.585 nan 8.240 nan 0.000 0.390 93 V N -1.101 118.794 119.914 -0.031 0.000 3.870 93 V HA -0.049 4.070 4.120 -0.002 0.000 0.423 93 V C 0.726 176.817 176.094 -0.005 0.000 2.151 93 V CA 0.453 62.759 62.300 0.010 0.000 2.234 93 V CB -0.724 31.125 31.823 0.043 0.000 0.963 93 V HN 0.436 nan 8.190 nan 0.000 0.551 94 E N 0.767 120.953 120.200 -0.022 0.000 2.482 94 E HA 0.098 4.447 4.350 -0.002 0.000 0.200 94 E C 1.397 177.952 176.600 -0.075 0.000 1.147 94 E CA 0.669 57.060 56.400 -0.015 0.000 0.912 94 E CB -0.111 29.582 29.700 -0.011 0.000 0.938 94 E HN 0.741 nan 8.360 nan 0.000 0.519 95 I N -0.191 120.256 120.570 -0.205 0.000 2.676 95 I HA -0.109 4.060 4.170 -0.002 0.000 0.259 95 I C 0.110 175.921 176.117 -0.509 0.000 1.194 95 I CA 0.467 61.512 61.300 -0.426 0.000 1.473 95 I CB 0.178 37.739 38.000 -0.731 0.000 1.096 95 I HN 0.021 nan 8.210 nan 0.000 0.443 96 F N 1.677 121.631 119.950 0.007 0.000 2.402 96 F HA 0.436 4.962 4.527 -0.002 0.000 0.355 96 F C 0.304 176.105 175.800 0.002 0.000 1.123 96 F CA -1.117 56.882 58.000 -0.001 0.000 1.021 96 F CB 0.724 39.719 39.000 -0.008 0.000 1.160 96 F HN -0.270 nan 8.300 nan 0.000 0.451 97 K N 4.038 124.551 120.400 0.188 0.000 2.118 97 K HA 0.421 4.740 4.320 -0.002 0.000 0.267 97 K C -2.511 174.146 176.600 0.094 0.000 0.991 97 K CA -1.787 54.565 56.287 0.108 0.000 0.916 97 K CB 0.882 33.424 32.500 0.070 0.000 1.041 97 K HN 0.222 nan 8.250 nan 0.000 0.455 98 P HA -0.112 nan 4.420 nan 0.000 0.264 98 P C 0.469 177.786 177.300 0.029 0.000 1.179 98 P CA 1.073 64.195 63.100 0.036 0.000 0.763 98 P CB 0.405 32.122 31.700 0.028 0.000 0.806 99 G N 0.944 109.752 108.800 0.012 0.000 2.175 99 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.244 99 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.244 99 G C 0.017 174.921 174.900 0.007 0.000 0.982 99 G CA -0.332 44.772 45.100 0.008 0.000 0.641 99 G HN 0.547 nan 8.290 nan 0.000 0.527 100 E N -0.020 120.186 120.200 0.009 0.000 2.283 100 E HA 0.602 4.950 4.350 -0.002 0.000 0.267 100 E C 0.304 176.875 176.600 -0.048 0.000 1.045 100 E CA -0.652 55.754 56.400 0.009 0.000 0.884 100 E CB 0.923 30.667 29.700 0.073 0.000 1.106 100 E HN 0.257 nan 8.360 nan 0.000 0.408 101 R N 1.186 121.658 120.500 -0.047 0.000 2.387 101 R HA 0.320 4.659 4.340 -0.002 0.000 0.314 101 R C -0.307 175.927 176.300 -0.109 0.000 0.958 101 R CA -0.535 55.519 56.100 -0.078 0.000 0.846 101 R CB 1.410 31.683 30.300 -0.045 0.000 1.147 101 R HN 0.358 nan 8.270 nan 0.000 0.447 102 V N -1.250 118.560 119.914 -0.174 0.000 3.267 102 V HA 0.552 4.671 4.120 -0.002 0.000 0.317 102 V C -0.508 175.511 176.094 -0.125 0.000 1.131 102 V CA -0.694 61.486 62.300 -0.201 0.000 1.031 102 V CB 2.215 33.815 31.823 -0.371 0.000 1.159 102 V HN 0.604 nan 8.190 nan 0.000 0.454 103 D N 1.152 121.490 120.400 -0.104 0.000 2.502 103 D HA 0.366 5.005 4.640 -0.002 0.000 0.301 103 D C -0.235 176.024 176.300 -0.068 0.000 1.202 103 D CA -0.066 53.892 54.000 -0.070 0.000 0.878 103 D CB 1.242 42.014 40.800 -0.046 0.000 1.062 103 D HN 0.479 nan 8.370 nan 0.000 0.499 104 V N 1.135 121.000 119.914 -0.081 0.000 2.814 104 V HA 0.060 4.179 4.120 -0.002 0.000 0.307 104 V C 0.953 177.015 176.094 -0.053 0.000 1.089 104 V CA 0.692 62.951 62.300 -0.069 0.000 1.212 104 V CB 0.927 32.705 31.823 -0.075 0.000 0.912 104 V HN 0.331 nan 8.190 nan 0.000 0.497 105 T N 3.334 117.860 114.554 -0.047 0.000 2.886 105 T HA 0.748 5.097 4.350 -0.002 0.000 0.292 105 T C 0.193 174.864 174.700 -0.049 0.000 1.012 105 T CA 0.163 62.237 62.100 -0.043 0.000 0.982 105 T CB 1.775 70.622 68.868 -0.035 0.000 1.018 105 T HN 1.125 nan 8.240 nan 0.000 0.451 106 G N 0.835 109.604 108.800 -0.053 0.000 2.706 106 G HA2 0.596 4.555 3.960 -0.002 0.000 0.307 106 G HA3 0.596 4.555 3.960 -0.002 0.000 0.307 106 G C -1.303 173.560 174.900 -0.060 0.000 1.307 106 G CA -0.528 44.537 45.100 -0.059 0.000 0.790 106 G HN 0.589 nan 8.290 nan 0.000 0.503 107 T N 1.415 115.931 114.554 -0.064 0.000 2.756 107 T HA 0.532 4.881 4.350 -0.002 0.000 0.290 107 T C 0.687 175.342 174.700 -0.075 0.000 0.985 107 T CA -0.103 61.959 62.100 -0.064 0.000 0.955 107 T CB 0.799 69.633 68.868 -0.056 0.000 0.930 107 T HN 0.956 nan 8.240 nan 0.000 0.451 108 S N 4.023 119.666 115.700 -0.096 0.000 2.560 108 S HA 0.194 4.663 4.470 -0.002 0.000 0.284 108 S C 0.113 174.644 174.600 -0.115 0.000 1.327 108 S CA -0.641 57.485 58.200 -0.124 0.000 1.055 108 S CB 0.138 63.223 63.200 -0.192 0.000 0.868 108 S HN 0.574 nan 8.310 nan 0.000 0.506 109 K N 1.681 122.018 120.400 -0.104 0.000 2.448 109 K HA 0.226 4.545 4.320 -0.002 0.000 0.278 109 K C 0.828 177.371 176.600 -0.095 0.000 1.009 109 K CA 0.416 56.656 56.287 -0.078 0.000 0.995 109 K CB 0.070 32.535 32.500 -0.059 0.000 0.917 109 K HN 0.794 nan 8.250 nan 0.000 0.481 110 G N 2.656 111.424 108.800 -0.053 0.000 2.428 110 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.293 110 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.293 110 G C 0.239 175.123 174.900 -0.025 0.000 1.059 110 G CA -0.358 44.721 45.100 -0.034 0.000 1.194 110 G HN 0.602 nan 8.290 nan 0.000 0.435 111 R N 2.309 122.773 120.500 -0.059 0.000 2.363 111 R HA 0.213 4.552 4.340 -0.002 0.000 0.236 111 R C 1.824 178.150 176.300 0.044 0.000 0.966 111 R CA 0.518 56.636 56.100 0.029 0.000 1.100 111 R CB -0.049 30.354 30.300 0.172 0.000 1.125 111 R HN 0.855 nan 8.270 nan 0.000 0.514 112 G N 1.565 110.381 108.800 0.027 0.000 2.578 112 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.275 112 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.275 112 G C -0.224 174.770 174.900 0.155 0.000 1.271 112 G CA -0.246 44.926 45.100 0.121 0.000 0.941 112 G HN 0.424 nan 8.290 nan 0.000 0.564 113 F N 2.570 122.543 119.950 0.039 0.000 2.494 113 F HA 0.500 5.027 4.527 -0.002 0.000 0.351 113 F C 1.047 176.819 175.800 -0.047 0.000 1.205 113 F CA -0.351 57.660 58.000 0.018 0.000 1.125 113 F CB -0.353 38.662 39.000 0.026 0.000 1.268 113 F HN 0.768 nan 8.300 nan 0.000 0.593 114 A N 4.689 127.658 122.820 0.248 0.000 2.340 114 A HA 0.574 4.893 4.320 -0.002 0.000 0.268 114 A C 0.314 177.821 177.584 -0.129 0.000 1.100 114 A CA -0.063 51.940 52.037 -0.056 0.000 0.803 114 A CB 0.610 19.438 19.000 -0.288 0.000 1.043 114 A HN 0.843 nan 8.150 nan 0.000 0.488 115 G N 0.039 108.692 108.800 -0.243 0.000 2.420 115 G HA2 0.476 4.435 3.960 -0.002 0.000 0.284 115 G HA3 0.476 4.435 3.960 -0.002 0.000 0.284 115 G C 0.188 174.930 174.900 -0.262 0.000 1.177 115 G CA -0.182 44.760 45.100 -0.263 0.000 0.841 115 G HN 1.245 nan 8.290 nan 0.000 0.527 116 V N 4.572 124.348 119.914 -0.230 0.000 3.230 116 V HA 0.111 4.230 4.120 -0.002 0.000 0.302 116 V C 1.187 177.142 176.094 -0.231 0.000 1.158 116 V CA 0.999 63.130 62.300 -0.282 0.000 1.279 116 V CB 0.590 32.141 31.823 -0.453 0.000 0.983 116 V HN 1.229 nan 8.190 nan 0.000 0.506 117 M N 4.111 123.623 119.600 -0.147 0.000 2.450 117 M HA -0.166 4.313 4.480 -0.002 0.000 0.192 117 M C 0.253 176.491 176.300 -0.104 0.000 0.753 117 M CA 1.662 56.975 55.300 0.022 0.000 0.532 117 M CB -0.986 31.657 32.600 0.071 0.000 1.263 117 M HN 1.037 nan 8.290 nan 0.000 0.885 118 K N -0.433 119.841 120.400 -0.210 0.000 1.218 118 K HA 0.087 4.406 4.320 -0.002 0.000 0.075 118 K C 0.796 176.996 176.600 -0.666 0.000 2.419 118 K CA 0.573 56.664 56.287 -0.327 0.000 1.018 118 K CB -0.553 31.758 32.500 -0.316 0.000 2.696 118 K HN 0.547 nan 8.250 nan 0.000 0.337 119 R N -0.578 119.464 120.500 -0.763 0.000 2.237 119 R HA 0.181 4.520 4.340 -0.002 0.000 0.195 119 R C 0.381 175.969 176.300 -1.186 0.000 0.956 119 R CA 0.973 56.318 56.100 -1.259 0.000 1.029 119 R CB 0.232 29.911 30.300 -1.034 0.000 0.972 119 R HN 0.278 nan 8.270 nan 0.000 0.493 120 W N -0.222 120.964 121.300 -0.190 0.000 1.479 120 W HA 0.264 4.923 4.660 -0.002 0.000 0.224 120 W C -0.342 176.303 176.519 0.209 0.000 0.799 120 W CA -0.710 56.656 57.345 0.035 0.000 1.149 120 W CB -0.017 29.467 29.460 0.040 0.000 0.935 120 W HN -0.021 nan 8.180 nan 0.000 0.454 121 N N 0.986 119.825 118.700 0.232 0.000 2.669 121 N HA -0.238 4.501 4.740 -0.002 0.000 0.266 121 N C -0.684 175.039 175.510 0.356 0.000 1.024 121 N CA 0.766 53.940 53.050 0.207 0.000 0.766 121 N CB -1.463 37.109 38.487 0.142 0.000 0.898 121 N HN -0.018 nan 8.380 nan 0.000 0.548 122 F N 0.203 120.200 119.950 0.077 0.000 2.378 122 F HA 0.530 5.056 4.527 -0.002 0.000 0.319 122 F C 1.846 177.668 175.800 0.036 0.000 1.155 122 F CA -0.532 57.508 58.000 0.067 0.000 1.157 122 F CB 0.311 39.357 39.000 0.077 0.000 1.252 122 F HN 0.212 nan 8.300 nan 0.000 0.550 123 A N 1.629 124.525 122.820 0.126 0.000 1.858 123 A HA 0.318 4.637 4.320 -0.002 0.000 0.216 123 A C 1.505 179.150 177.584 0.101 0.000 1.190 123 A CA 1.634 53.712 52.037 0.069 0.000 0.617 123 A CB -1.303 17.700 19.000 0.004 0.000 0.827 123 A HN 1.479 nan 8.150 nan 0.000 0.443 124 G N -2.488 106.399 108.800 0.145 0.000 2.481 124 G HA2 0.402 4.361 3.960 -0.002 0.000 0.230 124 G HA3 0.402 4.361 3.960 -0.002 0.000 0.230 124 G C 0.342 175.309 174.900 0.111 0.000 1.210 124 G CA -0.184 44.995 45.100 0.132 0.000 0.936 124 G HN 2.021 nan 8.290 nan 0.000 0.583 125 G N -0.969 107.896 108.800 0.107 0.000 2.698 125 G HA2 0.767 4.726 3.960 -0.002 0.000 0.293 125 G HA3 0.767 4.726 3.960 -0.002 0.000 0.293 125 G C -3.136 171.827 174.900 0.105 0.000 1.437 125 G CA -0.146 45.016 45.100 0.103 0.000 0.852 125 G HN 0.677 nan 8.290 nan 0.000 0.499 126 P HA 0.022 nan 4.420 nan 0.000 0.263 126 P C -0.135 177.211 177.300 0.077 0.000 1.162 126 P CA 0.341 63.471 63.100 0.050 0.000 0.758 126 P CB 0.626 32.364 31.700 0.064 0.000 0.773 127 D N 0.239 120.609 120.400 -0.050 0.000 2.328 127 D HA 0.065 4.704 4.640 -0.002 0.000 0.221 127 D C 0.792 177.071 176.300 -0.035 0.000 1.072 127 D CA 0.723 54.607 54.000 -0.192 0.000 0.850 127 D CB 0.366 41.031 40.800 -0.226 0.000 0.922 127 D HN 0.301 nan 8.370 nan 0.000 0.516 128 S N -2.138 113.581 115.700 0.032 0.000 2.800 128 S HA 0.291 4.760 4.470 -0.002 0.000 0.293 128 S C 0.235 174.925 174.600 0.150 0.000 1.209 128 S CA -0.357 57.890 58.200 0.078 0.000 0.884 128 S CB 0.739 63.908 63.200 -0.052 0.000 1.244 128 S HN 0.303 nan 8.310 nan 0.000 0.540 129 H N -0.688 118.427 119.070 0.076 0.000 1.452 129 H HA -0.252 4.304 4.556 -0.000 0.000 0.090 129 H C 1.057 176.423 175.328 0.064 0.000 0.610 129 H CA 0.905 56.986 56.048 0.056 0.000 1.901 129 H CB -1.754 28.033 29.762 0.043 0.000 2.257 129 H HN 1.010 nan 8.280 nan 0.000 0.961 130 G N 1.113 110.050 108.800 0.229 0.000 2.608 130 G HA2 0.261 4.220 3.960 -0.002 0.000 0.291 130 G HA3 0.261 4.220 3.960 -0.002 0.000 0.291 130 G C 0.414 175.387 174.900 0.122 0.000 1.306 130 G CA 0.523 45.700 45.100 0.129 0.000 1.085 130 G HN 0.865 nan 8.290 nan 0.000 0.619 131 A N -1.948 120.913 122.820 0.068 0.000 2.582 131 A HA 0.142 4.460 4.320 -0.002 0.000 0.248 131 A C 1.107 178.730 177.584 0.065 0.000 1.127 131 A CA 1.149 53.213 52.037 0.044 0.000 0.822 131 A CB -0.044 18.941 19.000 -0.026 0.000 1.069 131 A HN 1.012 nan 8.150 nan 0.000 0.522 132 H N -1.404 117.589 119.070 -0.128 0.000 3.233 132 H HA 0.264 4.819 4.556 -0.002 0.000 0.263 132 H C 1.046 176.000 175.328 -0.624 0.000 1.168 132 H CA 0.255 56.139 56.048 -0.273 0.000 1.159 132 H CB 0.304 30.076 29.762 0.017 0.000 1.593 132 H HN 0.751 nan 8.280 nan 0.000 0.580 133 K N 1.069 121.249 120.400 -0.368 0.000 2.352 133 K HA 0.091 4.410 4.320 -0.002 0.000 0.194 133 K C 1.267 177.658 176.600 -0.348 0.000 1.038 133 K CA 0.147 56.240 56.287 -0.322 0.000 1.023 133 K CB 0.560 32.975 32.500 -0.141 0.000 0.840 133 K HN 0.205 nan 8.250 nan 0.000 0.519 134 I N -0.537 119.813 120.570 -0.368 0.000 3.850 134 I HA 0.094 4.263 4.170 -0.002 0.000 0.333 134 I C 0.672 176.773 176.117 -0.027 0.000 1.511 134 I CA 0.052 61.197 61.300 -0.258 0.000 1.199 134 I CB -1.182 36.665 38.000 -0.255 0.000 1.217 134 I HN 0.007 nan 8.210 nan 0.000 0.423 135 H N 3.394 122.477 119.070 0.022 0.000 2.446 135 H HA -0.008 4.547 4.556 -0.002 0.000 0.296 135 H C 0.490 175.850 175.328 0.054 0.000 1.047 135 H CA 1.472 57.515 56.048 -0.009 0.000 1.156 135 H CB -0.384 29.320 29.762 -0.096 0.000 1.405 135 H HN 0.432 nan 8.280 nan 0.000 0.588 136 R N 1.583 122.202 120.500 0.200 0.000 2.220 136 R HA 0.280 4.619 4.340 -0.002 0.000 0.340 136 R C -0.359 175.954 176.300 0.021 0.000 1.076 136 R CA 0.048 56.192 56.100 0.074 0.000 0.920 136 R CB 0.566 30.853 30.300 -0.021 0.000 1.062 136 R HN 0.448 nan 8.270 nan 0.000 0.469 137 H N 2.117 121.215 119.070 0.046 0.000 3.094 137 H HA 0.102 4.658 4.556 -0.002 0.000 0.346 137 H C -2.059 173.332 175.328 0.105 0.000 1.238 137 H CA -1.375 54.697 56.048 0.040 0.000 1.209 137 H CB 2.733 32.504 29.762 0.016 0.000 1.911 137 H HN 0.377 nan 8.280 nan 0.000 0.540 138 P HA 0.057 nan 4.420 nan 0.000 0.249 138 P C 0.912 178.373 177.300 0.268 0.000 1.241 138 P CA 1.197 64.483 63.100 0.309 0.000 0.781 138 P CB 0.548 32.366 31.700 0.197 0.000 1.088 139 G N 0.965 109.887 108.800 0.204 0.000 2.574 139 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.286 139 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.286 139 G C 0.150 175.113 174.900 0.104 0.000 1.212 139 G CA 0.244 45.418 45.100 0.123 0.000 0.979 139 G HN 0.594 nan 8.290 nan 0.000 0.557 140 S N -0.269 115.478 115.700 0.077 0.000 2.634 140 S HA 0.600 5.069 4.470 -0.002 0.000 0.261 140 S C 1.522 176.175 174.600 0.088 0.000 1.271 140 S CA 0.547 58.786 58.200 0.065 0.000 0.985 140 S CB 0.795 64.021 63.200 0.044 0.000 0.968 140 S HN 1.725 nan 8.310 nan 0.000 0.568 141 I N -1.602 119.013 120.570 0.075 0.000 4.670 141 I HA 0.535 4.704 4.170 -0.002 0.000 0.339 141 I C 0.481 176.646 176.117 0.080 0.000 1.310 141 I CA -0.312 61.042 61.300 0.090 0.000 1.288 141 I CB 0.116 38.163 38.000 0.077 0.000 1.427 141 I HN 0.666 nan 8.210 nan 0.000 0.494 142 G N 1.030 109.860 108.800 0.050 0.000 2.896 142 G HA2 0.508 4.467 3.960 -0.002 0.000 0.247 142 G HA3 0.508 4.467 3.960 -0.002 0.000 0.247 142 G C -1.626 173.288 174.900 0.023 0.000 1.187 142 G CA -0.552 44.558 45.100 0.016 0.000 0.837 142 G HN 0.343 nan 8.290 nan 0.000 0.559 143 N N -1.593 117.099 118.700 -0.013 0.000 3.455 143 N HA 0.530 5.269 4.740 -0.002 0.000 0.358 143 N C 0.007 175.506 175.510 -0.017 0.000 1.580 143 N CA -1.036 52.014 53.050 0.001 0.000 0.692 143 N CB 1.402 39.896 38.487 0.013 0.000 1.978 143 N HN 0.236 nan 8.380 nan 0.000 0.651 144 R N 0.632 121.124 120.500 -0.013 0.000 2.722 144 R HA 0.338 4.677 4.340 -0.002 0.000 0.210 144 R C 1.093 177.379 176.300 -0.024 0.000 1.453 144 R CA -0.638 55.453 56.100 -0.017 0.000 0.964 144 R CB -0.290 30.005 30.300 -0.009 0.000 2.311 144 R HN 0.349 nan 8.270 nan 0.000 0.517 145 K N 0.864 121.253 120.400 -0.018 0.000 2.056 145 K HA -0.179 4.140 4.320 -0.002 0.000 0.225 145 K C 1.014 177.599 176.600 -0.025 0.000 1.053 145 K CA 2.265 58.540 56.287 -0.019 0.000 0.966 145 K CB -1.044 31.449 32.500 -0.013 0.000 0.735 145 K HN 0.754 nan 8.250 nan 0.000 0.455 146 T N -0.381 114.161 114.554 -0.019 0.000 2.767 146 T HA 0.306 4.655 4.350 -0.002 0.000 0.288 146 T C -1.462 173.222 174.700 -0.027 0.000 0.963 146 T CA -1.636 60.452 62.100 -0.020 0.000 1.019 146 T CB 2.063 70.927 68.868 -0.007 0.000 0.923 146 T HN 0.007 nan 8.240 nan 0.000 0.468 147 P HA 0.171 nan 4.420 nan 0.000 0.227 147 P C 1.007 178.260 177.300 -0.079 0.000 1.161 147 P CA 0.781 63.840 63.100 -0.068 0.000 0.788 147 P CB -0.337 31.297 31.700 -0.110 0.000 0.822 148 G N 1.410 110.156 108.800 -0.090 0.000 2.303 148 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.260 148 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.260 148 G C -0.026 174.819 174.900 -0.093 0.000 1.106 148 G CA 0.134 45.189 45.100 -0.075 0.000 0.900 148 G HN 0.765 nan 8.290 nan 0.000 0.495 149 R N -3.080 117.333 120.500 -0.144 0.000 2.993 149 R HA 0.527 4.866 4.340 -0.002 0.000 0.288 149 R C -1.508 174.649 176.300 -0.240 0.000 0.982 149 R CA -0.977 55.034 56.100 -0.148 0.000 0.832 149 R CB 0.494 30.718 30.300 -0.126 0.000 1.340 149 R HN 0.450 nan 8.270 nan 0.000 0.516 150 V N 2.066 121.876 119.914 -0.174 0.000 2.509 150 V HA 0.307 4.426 4.120 -0.002 0.000 0.284 150 V C -0.407 175.584 176.094 -0.173 0.000 1.047 150 V CA -0.465 61.730 62.300 -0.175 0.000 0.952 150 V CB 0.770 32.566 31.823 -0.045 0.000 0.988 150 V HN 0.500 nan 8.190 nan 0.000 0.469 151 Y N 3.062 123.360 120.300 -0.004 0.000 2.788 151 Y HA -0.020 4.529 4.550 -0.002 0.000 0.341 151 Y C 1.306 177.202 175.900 -0.007 0.000 1.258 151 Y CA 0.167 58.262 58.100 -0.008 0.000 1.503 151 Y CB 0.269 38.719 38.460 -0.017 0.000 1.325 151 Y HN 0.519 nan 8.280 nan 0.000 0.614 152 K N 1.350 121.843 120.400 0.155 0.000 2.668 152 K HA 0.109 4.428 4.320 -0.002 0.000 0.204 152 K C 0.906 177.550 176.600 0.074 0.000 1.016 152 K CA 0.723 57.062 56.287 0.085 0.000 1.131 152 K CB -0.609 31.930 32.500 0.065 0.000 0.891 152 K HN 0.863 nan 8.250 nan 0.000 0.499 153 G N -0.868 107.982 108.800 0.084 0.000 3.531 153 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.212 153 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.212 153 G C -0.492 174.398 174.900 -0.016 0.000 1.146 153 G CA -0.552 44.566 45.100 0.029 0.000 0.916 153 G HN 0.162 nan 8.290 nan 0.000 0.637 154 K N 2.090 122.509 120.400 0.032 0.000 2.548 154 K HA 0.031 4.350 4.320 -0.002 0.000 0.277 154 K C 0.387 176.919 176.600 -0.112 0.000 1.001 154 K CA 0.572 56.855 56.287 -0.007 0.000 1.102 154 K CB 0.224 32.772 32.500 0.079 0.000 0.848 154 K HN 0.171 nan 8.250 nan 0.000 0.487 155 K N 4.209 124.428 120.400 -0.302 0.000 2.298 155 K HA 0.249 4.568 4.320 -0.002 0.000 0.280 155 K C 0.012 176.449 176.600 -0.272 0.000 1.032 155 K CA 0.237 56.120 56.287 -0.672 0.000 0.958 155 K CB 0.758 32.196 32.500 -1.770 0.000 0.978 155 K HN 0.462 nan 8.250 nan 0.000 0.472 156 M N 0.951 120.600 119.600 0.081 0.000 2.755 156 M HA 0.361 4.840 4.480 -0.002 0.000 0.273 156 M C -0.862 175.589 176.300 0.253 0.000 1.278 156 M CA -1.152 54.214 55.300 0.111 0.000 0.819 156 M CB 1.968 34.628 32.600 0.100 0.000 1.694 156 M HN 0.652 nan 8.290 nan 0.000 0.460 157 A N 0.671 123.580 122.820 0.147 0.000 2.498 157 A HA 0.649 4.968 4.320 -0.002 0.000 0.239 157 A C 0.312 178.178 177.584 0.471 0.000 1.068 157 A CA 0.787 52.940 52.037 0.193 0.000 0.766 157 A CB -0.365 18.654 19.000 0.031 0.000 1.003 157 A HN 0.964 nan 8.150 nan 0.000 0.497 158 G N -0.011 109.093 108.800 0.508 0.000 2.488 158 G HA2 0.419 4.378 3.960 -0.002 0.000 0.301 158 G HA3 0.419 4.378 3.960 -0.002 0.000 0.301 158 G C -0.963 174.023 174.900 0.143 0.000 1.339 158 G CA -0.635 44.610 45.100 0.242 0.000 0.803 158 G HN 1.061 nan 8.290 nan 0.000 0.482 159 H N -0.317 118.666 119.070 -0.144 0.000 2.975 159 H HA 0.314 4.869 4.556 -0.002 0.000 0.303 159 H C -1.487 173.884 175.328 0.071 0.000 1.023 159 H CA 0.496 56.514 56.048 -0.050 0.000 1.473 159 H CB 0.510 30.199 29.762 -0.121 0.000 1.498 159 H HN 0.497 nan 8.280 nan 0.000 0.549 160 Y N 5.257 125.182 120.300 -0.625 0.000 2.373 160 Y HA 0.464 5.014 4.550 -0.002 0.000 0.336 160 Y C -0.441 175.139 175.900 -0.534 0.000 0.979 160 Y CA 0.469 58.267 58.100 -0.504 0.000 1.080 160 Y CB 1.099 39.349 38.460 -0.351 0.000 1.190 160 Y HN 1.031 nan 8.280 nan 0.000 0.446 161 G N 2.655 111.002 108.800 -0.755 0.000 2.331 161 G HA2 0.449 4.408 3.960 -0.002 0.000 0.402 161 G HA3 0.449 4.408 3.960 -0.002 0.000 0.402 161 G C -0.249 174.489 174.900 -0.271 0.000 1.275 161 G CA -0.381 44.395 45.100 -0.541 0.000 1.003 161 G HN 1.873 nan 8.290 nan 0.000 0.500 162 A N -0.283 122.455 122.820 -0.136 0.000 2.154 162 A HA 0.245 4.564 4.320 -0.002 0.000 0.274 162 A C 0.615 178.190 177.584 -0.015 0.000 1.373 162 A CA 3.176 55.196 52.037 -0.028 0.000 0.751 162 A CB -1.726 17.318 19.000 0.073 0.000 1.149 162 A HN 2.188 nan 8.150 nan 0.000 0.337 163 E N -0.851 119.304 120.200 -0.076 0.000 2.456 163 E HA 0.658 5.007 4.350 -0.002 0.000 0.276 163 E C -0.116 176.444 176.600 -0.067 0.000 0.981 163 E CA -1.377 54.987 56.400 -0.061 0.000 0.814 163 E CB 0.841 30.492 29.700 -0.081 0.000 1.382 163 E HN 0.445 nan 8.360 nan 0.000 0.459 164 R N 1.412 121.882 120.500 -0.050 0.000 2.343 164 R HA 0.257 4.596 4.340 -0.002 0.000 0.326 164 R C -1.188 175.081 176.300 -0.052 0.000 1.055 164 R CA -0.108 55.964 56.100 -0.046 0.000 0.961 164 R CB 0.213 30.492 30.300 -0.034 0.000 0.978 164 R HN 0.379 nan 8.270 nan 0.000 0.443 165 V N 3.628 123.508 119.914 -0.057 0.000 2.628 165 V HA 0.389 4.508 4.120 -0.002 0.000 0.306 165 V C -0.265 175.801 176.094 -0.047 0.000 1.045 165 V CA -0.656 61.610 62.300 -0.057 0.000 0.905 165 V CB 2.374 34.154 31.823 -0.071 0.000 0.997 165 V HN 0.762 nan 8.190 nan 0.000 0.436 166 T N 3.194 117.724 114.554 -0.040 0.000 3.038 166 T HA 0.321 4.670 4.350 -0.002 0.000 0.344 166 T C -0.664 174.015 174.700 -0.034 0.000 1.054 166 T CA -0.179 61.899 62.100 -0.036 0.000 1.092 166 T CB 1.292 70.142 68.868 -0.029 0.000 1.031 166 T HN 0.513 nan 8.240 nan 0.000 0.482 167 V N 5.749 125.639 119.914 -0.040 0.000 2.607 167 V HA 0.654 4.773 4.120 -0.002 0.000 0.289 167 V C -0.235 175.834 176.094 -0.040 0.000 1.053 167 V CA -0.383 61.894 62.300 -0.038 0.000 0.996 167 V CB 0.973 32.771 31.823 -0.042 0.000 0.995 167 V HN 0.817 nan 8.190 nan 0.000 0.476 168 M N 3.975 123.554 119.600 -0.035 0.000 2.872 168 M HA 0.502 4.981 4.480 -0.002 0.000 0.290 168 M C 0.798 177.073 176.300 -0.041 0.000 1.180 168 M CA -0.791 54.486 55.300 -0.038 0.000 0.839 168 M CB 0.812 33.395 32.600 -0.027 0.000 1.667 168 M HN 0.633 nan 8.290 nan 0.000 0.512 169 N N 0.180 118.855 118.700 -0.042 0.000 2.654 169 N HA -0.180 4.559 4.740 -0.002 0.000 0.248 169 N C -1.304 174.175 175.510 -0.052 0.000 1.116 169 N CA 0.339 53.364 53.050 -0.042 0.000 0.730 169 N CB -1.450 37.020 38.487 -0.028 0.000 1.040 169 N HN 0.312 nan 8.380 nan 0.000 0.548 170 L N 1.188 122.371 121.223 -0.067 0.000 2.534 170 L HA 0.041 4.379 4.340 -0.002 0.000 0.271 170 L C 0.969 177.789 176.870 -0.084 0.000 1.178 170 L CA 0.777 55.573 54.840 -0.073 0.000 0.907 170 L CB 0.282 42.289 42.059 -0.085 0.000 1.164 170 L HN 0.128 nan 8.230 nan 0.000 0.482 171 E N 2.341 122.502 120.200 -0.064 0.000 2.344 171 E HA 0.122 4.470 4.350 -0.002 0.000 0.270 171 E C -0.682 175.873 176.600 -0.074 0.000 1.021 171 E CA -0.407 55.957 56.400 -0.060 0.000 0.887 171 E CB 1.016 30.694 29.700 -0.038 0.000 0.997 171 E HN 0.280 nan 8.360 nan 0.000 0.429 172 V N 5.492 125.355 119.914 -0.085 0.000 2.387 172 V HA -0.021 4.098 4.120 -0.002 0.000 0.260 172 V C 1.087 177.153 176.094 -0.046 0.000 1.054 172 V CA -0.069 62.176 62.300 -0.091 0.000 0.967 172 V CB 0.565 32.321 31.823 -0.111 0.000 1.036 172 V HN 0.531 nan 8.190 nan 0.000 0.481 173 V N 3.475 123.363 119.914 -0.042 0.000 2.326 173 V HA 0.059 4.178 4.120 -0.002 0.000 0.164 173 V C 0.911 176.998 176.094 -0.012 0.000 0.987 173 V CA 0.555 62.840 62.300 -0.025 0.000 1.308 173 V CB 0.033 31.837 31.823 -0.033 0.000 0.794 173 V HN 0.849 nan 8.190 nan 0.000 0.448 174 D N -0.817 119.576 120.400 -0.011 0.000 2.383 174 D HA 0.407 5.046 4.640 -0.002 0.000 0.248 174 D C -0.851 175.456 176.300 0.011 0.000 1.170 174 D CA 0.086 54.087 54.000 0.002 0.000 0.977 174 D CB 1.670 42.468 40.800 -0.003 0.000 1.120 174 D HN 0.183 nan 8.370 nan 0.000 0.481 175 V N 2.759 122.688 119.914 0.025 0.000 2.577 175 V HA 0.338 4.457 4.120 -0.002 0.000 0.294 175 V C -1.186 174.929 176.094 0.035 0.000 1.052 175 V CA -0.668 61.657 62.300 0.042 0.000 0.891 175 V CB 1.192 33.059 31.823 0.074 0.000 1.017 175 V HN 0.347 nan 8.190 nan 0.000 0.436 176 I N 10.692 131.280 120.570 0.030 0.000 2.224 176 I HA 0.380 4.549 4.170 -0.002 0.000 0.293 176 I C -1.068 175.063 176.117 0.024 0.000 1.155 176 I CA -2.012 59.302 61.300 0.023 0.000 1.297 176 I CB 1.221 39.231 38.000 0.016 0.000 1.487 176 I HN 0.491 nan 8.210 nan 0.000 0.564 177 P HA -0.202 nan 4.420 nan 0.000 0.222 177 P C 1.303 178.609 177.300 0.010 0.000 1.147 177 P CA 1.025 64.136 63.100 0.019 0.000 0.790 177 P CB 0.649 32.359 31.700 0.016 0.000 0.780 178 E N 1.690 121.896 120.200 0.009 0.000 2.002 178 E HA -0.235 4.114 4.350 -0.002 0.000 0.205 178 E C 1.821 178.423 176.600 0.004 0.000 1.020 178 E CA 1.780 58.184 56.400 0.005 0.000 0.856 178 E CB -0.976 28.727 29.700 0.006 0.000 0.788 178 E HN -0.029 nan 8.360 nan 0.000 0.477 179 E N 0.428 120.632 120.200 0.007 0.000 2.476 179 E HA 0.051 4.399 4.350 -0.002 0.000 0.191 179 E C -0.752 175.854 176.600 0.010 0.000 1.064 179 E CA 0.173 56.578 56.400 0.007 0.000 0.866 179 E CB -0.297 29.409 29.700 0.009 0.000 0.952 179 E HN 0.344 nan 8.360 nan 0.000 0.492 180 N N 0.717 119.424 118.700 0.012 0.000 2.441 180 N HA -0.164 4.575 4.740 -0.002 0.000 0.292 180 N C -1.413 174.117 175.510 0.034 0.000 1.378 180 N CA 0.474 53.535 53.050 0.018 0.000 0.651 180 N CB -0.727 37.761 38.487 0.002 0.000 0.926 180 N HN 0.075 nan 8.380 nan 0.000 0.517 181 L N 1.558 122.805 121.223 0.041 0.000 2.503 181 L HA 0.707 5.046 4.340 -0.002 0.000 0.248 181 L C -0.487 176.415 176.870 0.053 0.000 1.126 181 L CA -0.612 54.255 54.840 0.045 0.000 0.929 181 L CB 1.111 43.186 42.059 0.028 0.000 1.544 181 L HN 0.438 nan 8.230 nan 0.000 0.404 182 L N 0.539 121.784 121.223 0.038 0.000 2.611 182 L HA 0.640 4.979 4.340 -0.002 0.000 0.260 182 L C -1.757 175.110 176.870 -0.006 0.000 0.924 182 L CA -0.031 54.825 54.840 0.027 0.000 0.901 182 L CB 1.904 43.986 42.059 0.039 0.000 1.369 182 L HN 0.309 nan 8.230 nan 0.000 0.415 183 L N 4.699 125.910 121.223 -0.022 0.000 2.333 183 L HA 0.954 5.293 4.340 -0.002 0.000 0.269 183 L C -0.121 176.714 176.870 -0.057 0.000 1.010 183 L CA -0.414 54.404 54.840 -0.037 0.000 0.818 183 L CB 2.033 44.072 42.059 -0.033 0.000 1.306 183 L HN 0.515 nan 8.230 nan 0.000 0.430 184 V N -1.368 118.509 119.914 -0.061 0.000 3.333 184 V HA 0.565 4.684 4.120 -0.002 0.000 0.312 184 V C -0.572 175.486 176.094 -0.059 0.000 1.520 184 V CA -1.020 61.238 62.300 -0.070 0.000 0.973 184 V CB 1.235 33.005 31.823 -0.088 0.000 1.061 184 V HN 0.429 nan 8.190 nan 0.000 0.483 185 K N 1.214 121.579 120.400 -0.058 0.000 3.127 185 K HA 0.459 4.778 4.320 -0.002 0.000 0.236 185 K C 1.154 177.727 176.600 -0.044 0.000 1.271 185 K CA 0.402 56.660 56.287 -0.048 0.000 1.224 185 K CB -0.275 32.200 32.500 -0.043 0.000 1.482 185 K HN 1.272 nan 8.250 nan 0.000 0.435 186 G N 1.959 110.732 108.800 -0.046 0.000 3.403 186 G HA2 -0.446 3.512 3.960 -0.002 0.000 0.226 186 G HA3 -0.446 3.512 3.960 -0.002 0.000 0.226 186 G C 0.709 175.584 174.900 -0.041 0.000 1.312 186 G CA 0.618 45.693 45.100 -0.042 0.000 1.060 186 G HN 0.594 nan 8.290 nan 0.000 0.574 187 A N 0.418 123.215 122.820 -0.039 0.000 3.196 187 A HA 0.464 4.783 4.320 -0.002 0.000 0.275 187 A C 0.473 178.030 177.584 -0.045 0.000 2.036 187 A CA 1.274 53.288 52.037 -0.039 0.000 1.503 187 A CB -0.565 18.414 19.000 -0.035 0.000 0.918 187 A HN 1.851 nan 8.150 nan 0.000 0.599 188 V N 3.885 123.771 119.914 -0.046 0.000 2.409 188 V HA 0.508 4.627 4.120 -0.002 0.000 0.290 188 V C -2.461 173.603 176.094 -0.051 0.000 1.017 188 V CA -2.276 59.994 62.300 -0.051 0.000 0.841 188 V CB 2.110 33.902 31.823 -0.053 0.000 1.003 188 V HN 0.581 nan 8.190 nan 0.000 0.426 189 P HA 0.372 nan 4.420 nan 0.000 0.266 189 P C 0.232 177.495 177.300 -0.061 0.000 1.193 189 P CA 1.434 64.497 63.100 -0.061 0.000 0.770 189 P CB 0.786 32.446 31.700 -0.066 0.000 0.836 190 G N 2.492 111.254 108.800 -0.063 0.000 2.675 190 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.686 190 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.686 190 G C -3.045 171.824 174.900 -0.052 0.000 1.215 190 G CA -0.718 44.346 45.100 -0.060 0.000 0.777 190 G HN 0.605 nan 8.290 nan 0.000 0.638 191 P HA 0.146 nan 4.420 nan 0.000 0.273 191 P C 0.181 177.458 177.300 -0.040 0.000 1.250 191 P CA -0.382 62.694 63.100 -0.039 0.000 0.793 191 P CB 0.621 32.301 31.700 -0.034 0.000 1.011 192 N N -0.849 117.831 118.700 -0.033 0.000 2.492 192 N HA 0.301 5.039 4.740 -0.002 0.000 0.260 192 N C 0.777 176.267 175.510 -0.034 0.000 1.215 192 N CA 0.554 53.585 53.050 -0.032 0.000 0.923 192 N CB -0.135 38.337 38.487 -0.024 0.000 1.092 192 N HN 0.771 nan 8.380 nan 0.000 0.448 193 G N 0.567 109.344 108.800 -0.039 0.000 2.248 193 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.252 193 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.252 193 G C 0.041 174.901 174.900 -0.067 0.000 1.085 193 G CA -0.240 44.833 45.100 -0.045 0.000 0.845 193 G HN 0.840 nan 8.290 nan 0.000 0.494 194 G N -0.929 107.822 108.800 -0.082 0.000 2.448 194 G HA2 0.707 4.666 3.960 -0.002 0.000 0.324 194 G HA3 0.707 4.666 3.960 -0.002 0.000 0.324 194 G C -0.074 174.741 174.900 -0.141 0.000 1.203 194 G CA -0.883 44.158 45.100 -0.097 0.000 0.954 194 G HN 1.147 nan 8.290 nan 0.000 0.480 195 L N 3.219 124.351 121.223 -0.152 0.000 2.623 195 L HA 0.383 4.722 4.340 -0.002 0.000 0.281 195 L C 0.289 177.076 176.870 -0.138 0.000 1.150 195 L CA -0.224 54.501 54.840 -0.192 0.000 0.965 195 L CB -0.192 41.776 42.059 -0.152 0.000 1.303 195 L HN 0.347 nan 8.230 nan 0.000 0.467 196 V N 4.407 124.236 119.914 -0.141 0.000 2.555 196 V HA 0.596 4.714 4.120 -0.002 0.000 0.302 196 V C -0.097 175.966 176.094 -0.053 0.000 1.038 196 V CA -0.850 61.400 62.300 -0.084 0.000 0.887 196 V CB 1.598 33.379 31.823 -0.070 0.000 0.991 196 V HN 0.681 nan 8.190 nan 0.000 0.434 197 I N 2.457 123.009 120.570 -0.029 0.000 2.420 197 I HA 0.684 4.853 4.170 -0.002 0.000 0.282 197 I C -0.621 175.499 176.117 0.006 0.000 1.019 197 I CA -0.748 60.556 61.300 0.008 0.000 1.130 197 I CB 1.623 39.632 38.000 0.015 0.000 1.262 197 I HN 0.414 nan 8.210 nan 0.000 0.454 198 V N 7.393 127.322 119.914 0.025 0.000 2.555 198 V HA 0.383 4.502 4.120 -0.002 0.000 0.286 198 V C 0.741 176.858 176.094 0.038 0.000 1.044 198 V CA 0.019 62.311 62.300 -0.014 0.000 1.026 198 V CB 0.768 32.564 31.823 -0.045 0.000 0.981 198 V HN 0.874 nan 8.190 nan 0.000 0.480 199 R N 2.515 123.001 120.500 -0.022 0.000 3.066 199 R HA 0.582 4.921 4.340 -0.002 0.000 0.143 199 R C -0.709 175.604 176.300 0.022 0.000 1.187 199 R CA -0.735 55.378 56.100 0.021 0.000 0.722 199 R CB 0.621 30.912 30.300 -0.015 0.000 1.366 199 R HN 0.756 nan 8.270 nan 0.000 0.421 200 E N 1.212 121.416 120.200 0.008 0.000 2.274 200 E HA 0.211 4.560 4.350 -0.002 0.000 0.269 200 E C -1.035 175.559 176.600 -0.011 0.000 0.891 200 E CA -0.511 55.901 56.400 0.019 0.000 0.784 200 E CB 1.422 31.166 29.700 0.073 0.000 1.225 200 E HN 0.323 nan 8.360 nan 0.000 0.412 201 T N 2.475 117.011 114.554 -0.029 0.000 2.769 201 T HA -0.064 4.285 4.350 -0.002 0.000 0.353 201 T C 0.570 175.265 174.700 -0.009 0.000 1.081 201 T CA 0.494 62.579 62.100 -0.025 0.000 1.118 201 T CB 0.215 69.066 68.868 -0.028 0.000 1.042 201 T HN 0.375 nan 8.240 nan 0.000 0.541 202 K N 0.313 120.708 120.400 -0.009 0.000 2.564 202 K HA 0.193 4.512 4.320 -0.002 0.000 0.205 202 K C 1.325 177.925 176.600 -0.000 0.000 1.053 202 K CA -0.180 56.106 56.287 -0.001 0.000 1.072 202 K CB 0.247 32.746 32.500 -0.001 0.000 0.822 202 K HN 0.473 nan 8.250 nan 0.000 0.497 203 K N -0.959 119.439 120.400 -0.003 0.000 2.362 203 K HA 0.038 4.357 4.320 -0.002 0.000 0.200 203 K C 0.998 177.600 176.600 0.003 0.000 1.046 203 K CA 1.593 57.879 56.287 -0.001 0.000 0.952 203 K CB 0.269 32.767 32.500 -0.004 0.000 0.753 203 K HN 0.017 nan 8.250 nan 0.000 0.466 204 A N -1.182 121.641 122.820 0.006 0.000 1.554 204 A HA 0.705 5.024 4.320 -0.002 0.000 0.198 204 A C 0.044 177.635 177.584 0.012 0.000 1.649 204 A CA 0.213 52.256 52.037 0.009 0.000 1.362 204 A CB 0.035 19.041 19.000 0.010 0.000 1.254 204 A HN 0.599 nan 8.150 nan 0.000 0.492 205 A N 0.000 122.829 122.820 0.014 0.000 2.254 205 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486