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 2j01_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 1.270 121.258 120.400 -0.686 0.000 4.047 2 K HA -0.114 4.206 4.320 -0.000 0.000 0.379 2 K C 0.944 177.014 176.600 -0.882 0.000 0.767 2 K CA 1.117 56.718 56.287 -1.145 0.000 0.823 2 K CB -0.530 31.686 32.500 -0.473 0.000 1.888 2 K HN 0.614 nan 8.250 nan 0.000 0.316 3 G N 1.732 109.765 108.800 -1.280 0.000 2.543 3 G HA2 0.662 4.622 3.960 -0.000 0.000 0.267 3 G HA3 0.662 4.622 3.960 -0.000 0.000 0.267 3 G C -0.288 174.590 174.900 -0.036 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 -1.271 119.367 120.570 0.114 0.000 4.174 4 I HA -0.022 4.148 4.170 -0.000 0.000 0.297 4 I C -0.519 175.721 176.117 0.205 0.000 1.684 4 I CA -0.480 60.926 61.300 0.177 0.000 1.358 4 I CB -0.864 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 6.141 127.521 121.223 0.262 0.000 2.474 5 L HA 0.846 5.186 4.340 -0.000 0.000 0.259 5 L C 1.158 178.284 176.870 0.425 0.000 1.232 5 L CA 0.545 55.555 54.840 0.283 0.000 0.821 5 L CB 0.436 42.738 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 4.452 3.960 -0.000 0.000 0.300 6 G HA3 0.492 4.452 3.960 -0.000 0.000 0.300 6 G C -1.645 173.108 174.900 -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 -1.807 118.047 119.914 -0.099 0.000 2.686 7 V HA 0.810 4.930 4.120 -0.000 0.000 0.306 7 V C -0.133 175.932 176.094 -0.049 0.000 1.065 7 V CA -1.055 61.163 62.300 -0.137 0.000 0.894 7 V CB 1.433 33.158 31.823 -0.163 0.000 1.004 7 V HN 1.068 nan 8.190 nan 0.000 0.424 8 K N 2.884 123.249 120.400 -0.059 0.000 2.469 8 K HA 0.404 4.724 4.320 -0.000 0.000 0.274 8 K C 0.548 177.131 176.600 -0.028 0.000 0.983 8 K CA 0.693 56.956 56.287 -0.040 0.000 0.974 8 K CB 1.507 33.978 32.500 -0.047 0.000 0.913 8 K HN 1.476 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 4.605 4.120 -0.000 0.000 0.285 9 V C 0.307 176.392 176.094 -0.015 0.000 1.582 9 V CA 0.882 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 0.399 4.359 3.960 -0.000 0.000 0.264 10 G HA3 0.399 4.359 3.960 -0.000 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 5.188 4.480 -0.000 0.000 0.286 11 M C -0.542 175.732 176.300 -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 5.206 4.350 -0.000 0.000 0.289 12 T C -1.238 173.401 174.700 -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 0.059 120.467 120.500 -0.153 0.000 2.837 13 R HA 0.890 5.230 4.340 -0.000 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 -2.698 117.597 120.570 -0.458 0.000 3.516 14 I HA 0.695 4.865 4.170 -0.000 0.000 0.302 14 I C -1.304 174.373 176.117 -0.733 0.000 1.143 14 I CA -1.409 59.542 61.300 -0.582 0.000 1.003 14 I CB 1.734 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 5.289 4.527 0.000 0.000 0.328 15 F C -0.288 175.511 175.800 -0.001 0.000 1.067 15 F CA -0.823 57.176 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 0.980 121.616 120.500 0.226 0.000 2.542 16 R HA 0.236 4.576 4.340 -0.000 0.000 0.284 16 R C -0.872 175.478 176.300 0.084 0.000 1.167 16 R CA -0.434 55.734 56.100 0.115 0.000 1.000 16 R CB 1.798 32.141 30.300 0.073 0.000 1.229 16 R HN 0.792 nan 8.270 nan 0.000 0.416 17 D N 1.355 121.790 120.400 0.058 0.000 4.365 17 D HA -0.246 4.394 4.640 -0.000 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 4.752 4.640 -0.000 0.000 0.297 18 D C -0.475 175.827 176.300 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 -0.026 120.526 120.500 0.086 0.000 2.561 19 R HA 0.824 5.164 4.340 -0.000 0.000 0.297 19 R C -0.389 176.069 176.300 0.263 0.000 0.969 19 R CA -0.815 55.359 56.100 0.125 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 2.924 125.939 122.820 0.325 0.000 2.440 20 A HA 0.460 4.780 4.320 -0.000 0.000 0.251 20 A C 0.259 177.889 177.584 0.077 0.000 1.089 20 A CA -0.540 51.685 52.037 0.315 0.000 0.779 20 A CB 0.483 19.688 19.000 0.341 0.000 1.022 20 A HN 0.665 nan 8.150 nan 0.000 0.492 21 V N 0.728 120.617 119.914 -0.041 0.000 2.604 21 V HA 0.697 4.817 4.120 -0.000 0.000 0.305 21 V C -2.720 173.324 176.094 -0.083 0.000 1.043 21 V CA -2.423 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 0.355 nan 4.420 nan 0.000 0.286 22 P C -0.582 176.683 177.300 -0.059 0.000 1.321 22 P CA -0.088 62.978 63.100 -0.057 0.000 0.790 22 P CB 1.398 33.076 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 4.765 4.120 -0.000 0.000 0.302 23 V C -0.056 176.005 176.094 -0.056 0.000 1.035 23 V CA -0.652 61.610 62.300 -0.063 0.000 0.873 23 V CB 1.591 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 3.709 118.233 114.554 -0.050 0.000 2.767 24 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 24 T C -0.328 174.348 174.700 -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 4.367 4.120 -0.000 0.000 0.253 25 V C 0.553 176.641 176.094 -0.011 0.000 1.083 25 V CA -0.596 61.692 62.300 -0.020 0.000 0.993 25 V CB -0.550 31.263 31.823 -0.015 0.000 1.111 25 V HN 0.751 nan 8.190 nan 0.000 0.490 26 I N 4.872 125.438 120.570 -0.008 0.000 2.886 26 I HA 0.299 4.469 4.170 -0.000 0.000 0.299 26 I C 0.049 176.190 176.117 0.040 0.000 1.044 26 I CA -0.396 60.909 61.300 0.007 0.000 1.310 26 I CB 1.590 39.591 38.000 0.002 0.000 1.441 26 I HN 0.445 nan 8.210 nan 0.000 0.578 27 L N 4.511 125.779 121.223 0.075 0.000 2.470 27 L HA 0.600 4.940 4.340 -0.000 0.000 0.253 27 L C -0.145 176.864 176.870 0.232 0.000 1.163 27 L CA -0.214 54.699 54.840 0.121 0.000 0.932 27 L CB 0.659 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 5.176 4.320 -0.000 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 19.678 19.000 0.223 0.000 1.047 28 A HN 0.812 nan 8.150 nan 0.000 0.487 29 G N -0.176 108.562 108.800 -0.104 0.000 2.605 29 G HA2 0.617 4.577 3.960 -0.000 0.000 0.296 29 G HA3 0.617 4.577 3.960 -0.000 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 0.122 63.127 63.100 -0.158 0.000 0.762 30 P CB 0.290 31.911 31.700 -0.132 0.000 0.753 31 C N 7.655 126.880 119.300 -0.126 0.000 2.125 31 C HA 0.229 4.689 4.460 -0.000 0.000 0.355 31 C C -1.990 172.955 174.990 -0.074 0.000 1.047 31 C CA -1.722 57.239 59.018 -0.095 0.000 1.501 31 C CB -0.480 27.264 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 4.202 4.120 -0.000 0.000 0.300 33 V C 0.957 177.018 176.094 -0.055 0.000 1.044 33 V CA 0.665 62.948 62.300 -0.027 0.000 1.095 33 V CB 0.886 32.727 31.823 0.030 0.000 0.952 33 V HN 0.432 nan 8.190 nan 0.000 0.485 34 V N 3.010 123.006 119.914 0.138 0.000 3.276 34 V HA 0.573 4.693 4.120 -0.000 0.000 0.319 34 V C -0.186 176.179 176.094 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 31.446 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 4.912 4.340 -0.000 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 2.054 30.900 28.738 0.180 0.000 1.569 35 Q HN 0.564 nan 8.270 nan 0.000 0.405 36 R N 0.911 121.449 120.500 0.064 0.000 2.867 36 R HA 0.686 5.026 4.340 -0.000 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 0.618 121.121 120.500 0.005 0.000 2.855 37 R HA 0.206 4.546 4.340 -0.000 0.000 0.261 37 R C -1.131 175.105 176.300 -0.107 0.000 1.826 37 R CA -0.343 55.713 56.100 -0.074 0.000 1.435 37 R CB 1.870 32.112 30.300 -0.098 0.000 1.383 37 R HN 0.517 nan 8.270 nan 0.000 0.583 38 T N 3.371 117.871 114.554 -0.089 0.000 2.900 38 T HA 0.043 4.393 4.350 -0.000 0.000 0.307 38 T C -1.074 173.564 174.700 -0.102 0.000 1.065 38 T CA -0.972 61.083 62.100 -0.074 0.000 1.105 38 T CB 0.800 69.632 68.868 -0.061 0.000 0.979 38 T HN 0.253 nan 8.240 nan 0.000 0.544 39 P HA -0.154 nan 4.420 nan 0.000 0.217 39 P C 0.977 178.231 177.300 -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 0.128 120.290 120.200 -0.064 0.000 2.106 40 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 40 E C 1.912 178.469 176.600 -0.072 0.000 0.984 40 E CA 1.004 57.371 56.400 -0.056 0.000 0.806 40 E CB -0.125 29.547 29.700 -0.046 0.000 0.750 40 E HN 0.420 nan 8.360 nan 0.000 0.458 41 K N 0.662 121.005 120.400 -0.095 0.000 2.074 41 K HA -0.034 4.286 4.320 -0.000 0.000 0.214 41 K C 1.616 178.119 176.600 -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 -1.445 118.789 120.400 -0.277 0.000 2.240 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 42 D C 1.059 177.038 176.300 -0.534 0.000 0.963 42 D CA 1.215 54.941 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 -0.883 107.650 108.800 -0.444 0.000 2.278 43 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.210 43 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.210 43 G C 0.739 175.581 174.900 -0.097 0.000 1.000 43 G CA 0.194 45.161 45.100 -0.223 0.000 0.635 43 G HN 0.258 nan 8.290 nan 0.000 0.495 44 Y N 0.595 120.907 120.300 0.019 0.000 2.342 44 Y HA 0.528 5.078 4.550 -0.000 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 -0.706 37.772 38.460 0.030 0.000 1.026 44 Y HN 0.429 nan 8.280 nan 0.000 0.473 45 T N -0.321 114.356 114.554 0.205 0.000 3.854 45 T HA 0.437 4.787 4.350 -0.000 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 1.277 124.210 122.820 0.189 0.000 2.507 46 A HA 1.020 5.340 4.320 -0.000 0.000 0.284 46 A C -1.159 176.514 177.584 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 0.663 120.674 119.914 0.162 0.000 2.525 47 V HA 0.433 4.553 4.120 -0.000 0.000 0.299 47 V C -0.376 175.809 176.094 0.152 0.000 1.034 47 V CA -0.339 62.040 62.300 0.131 0.000 0.863 47 V CB 1.364 33.240 31.823 0.088 0.000 0.999 47 V HN 0.876 nan 8.190 nan 0.000 0.423 48 Q N 4.525 124.410 119.800 0.142 0.000 2.472 48 Q HA 0.363 4.703 4.340 -0.000 0.000 0.227 48 Q C -0.568 175.508 176.000 0.128 0.000 1.156 48 Q CA -0.393 55.491 55.803 0.136 0.000 0.924 48 Q CB 0.415 29.235 28.738 0.137 0.000 1.354 48 Q HN 0.566 nan 8.270 nan 0.000 0.525 49 L N 1.586 122.886 121.223 0.129 0.000 2.482 49 L HA 0.634 4.974 4.340 -0.000 0.000 0.242 49 L C 0.849 177.782 176.870 0.105 0.000 1.210 49 L CA 0.135 55.044 54.840 0.116 0.000 0.819 49 L CB 0.377 42.526 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 4.502 3.960 -0.000 0.000 0.294 50 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 50 G C -1.234 173.739 174.900 0.121 0.000 1.369 50 G CA -0.165 44.992 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 5.092 4.527 -0.000 0.000 0.207 51 F C 0.277 176.079 175.800 0.003 0.000 1.294 51 F CA -0.542 57.463 58.000 0.009 0.000 1.246 51 F CB -0.128 38.880 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 4.267 4.340 -0.000 0.000 0.282 52 L C -1.905 175.028 176.870 0.106 0.000 1.166 52 L CA -0.246 54.768 54.840 0.291 0.000 0.969 52 L CB -0.788 41.408 42.059 0.228 0.000 1.304 52 L HN 0.195 nan 8.230 nan 0.000 0.474 53 P HA -0.178 nan 4.420 nan 0.000 0.212 53 P C -0.498 176.811 177.300 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 31.567 31.700 -0.020 0.000 0.573 54 Q N 0.628 120.435 119.800 0.011 0.000 2.943 54 Q HA -0.187 4.153 4.340 -0.000 0.000 0.398 54 Q C -0.909 175.102 176.000 0.017 0.000 1.173 54 Q CA 1.028 56.838 55.803 0.011 0.000 1.154 54 Q CB -1.084 27.662 28.738 0.012 0.000 1.158 54 Q HN 0.310 nan 8.270 nan 0.000 0.479 55 N N 2.894 121.602 118.700 0.012 0.000 3.261 55 N HA 0.159 4.899 4.740 -0.000 0.000 0.227 55 N C -2.917 172.599 175.510 0.010 0.000 1.338 55 N CA -0.947 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 0.126 177.430 177.300 0.008 0.000 1.467 56 P CA 0.245 63.350 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 2.175 122.580 120.400 0.008 0.000 2.850 57 K HA -0.268 4.052 4.320 -0.000 0.000 0.254 57 K C 0.394 176.999 176.600 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 31.233 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 4.365 4.340 -0.000 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 30.321 30.300 0.009 0.000 1.109 58 R HN 0.157 nan 8.270 nan 0.000 0.499 59 V N 1.014 120.934 119.914 0.010 0.000 3.052 59 V HA -0.121 3.999 4.120 -0.000 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 -0.602 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 1.537 120.241 118.700 0.007 0.000 1.177 60 N HA -0.438 4.302 4.740 -0.000 0.000 0.103 60 N C 1.257 176.769 175.510 0.004 0.000 0.767 60 N CA 2.177 55.230 53.050 0.005 0.000 0.829 60 N CB -1.335 37.154 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 4.301 4.340 -0.000 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 0.446 32.146 31.700 0.000 0.000 1.952 63 L N 1.278 122.501 121.223 -0.000 0.000 2.217 63 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 63 L C 1.457 178.337 176.870 0.017 0.000 1.107 63 L CA 0.507 55.353 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 0.954 121.348 120.400 -0.009 0.000 3.585 64 K HA -0.232 4.088 4.320 -0.000 0.000 0.272 64 K C 0.656 177.301 176.600 0.075 0.000 0.828 64 K CA 0.370 56.641 56.287 -0.027 0.000 0.631 64 K CB -1.326 31.156 32.500 -0.029 0.000 1.636 64 K HN 0.536 nan 8.250 nan 0.000 0.448 65 G N 0.743 109.599 108.800 0.095 0.000 3.448 65 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.261 65 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.261 65 G C 0.420 175.456 174.900 0.226 0.000 1.173 65 G CA 0.156 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 4.950 4.556 -0.000 0.000 0.297 66 H C -0.697 174.721 175.328 0.151 0.000 1.103 66 H CA -0.590 55.507 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 0.425 120.428 119.950 0.090 0.000 2.787 67 F HA 0.385 4.912 4.527 -0.000 0.000 0.340 67 F C 0.799 176.605 175.800 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 4.660 127.652 122.820 0.286 0.000 1.935 68 A HA -0.361 3.959 4.320 -0.000 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 -0.492 119.697 120.400 -0.352 0.000 2.259 69 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 69 K C 1.928 178.421 176.600 -0.178 0.000 1.044 69 K CA 1.423 57.489 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 0.226 122.991 122.820 -0.093 0.000 1.853 70 A HA -0.325 3.995 4.320 -0.000 0.000 0.255 70 A C 2.026 179.590 177.584 -0.034 0.000 2.273 70 A CA 2.791 54.817 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 -2.469 106.307 108.800 -0.040 0.000 2.420 71 G HA2 0.023 3.983 3.960 -0.000 0.000 0.305 71 G HA3 0.023 3.983 3.960 -0.000 0.000 0.305 71 G C 0.679 175.566 174.900 -0.022 0.000 0.971 71 G CA 0.996 46.073 45.100 -0.038 0.000 0.843 71 G HN 2.040 nan 8.290 nan 0.000 0.512 72 V N -2.219 117.690 119.914 -0.008 0.000 4.436 72 V HA -0.183 3.937 4.120 -0.000 0.000 0.401 72 V C 0.771 176.869 176.094 0.005 0.000 0.653 72 V CA 0.723 63.024 62.300 0.001 0.000 1.676 72 V CB -1.680 30.143 31.823 0.000 0.000 2.052 72 V HN 1.000 nan 8.190 nan 0.000 0.484 73 E N 4.910 125.117 120.200 0.013 0.000 3.715 73 E HA -0.119 4.231 4.350 -0.000 0.000 0.296 73 E C -1.462 175.153 176.600 0.025 0.000 0.773 73 E CA 0.463 56.876 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 0.920 178.263 177.300 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 2.179 122.127 119.914 0.056 0.000 2.495 75 V HA -0.271 3.849 4.120 -0.000 0.000 0.260 75 V C 2.010 178.137 176.094 0.056 0.000 1.097 75 V CA 1.704 64.033 62.300 0.047 0.000 1.105 75 V CB -1.698 30.146 31.823 0.035 0.000 0.678 75 V HN 0.302 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 4.479 4.340 -0.000 0.000 0.212 76 R C 0.564 176.913 176.300 0.081 0.000 1.330 76 R CA -0.086 56.064 56.100 0.083 0.000 1.262 76 R CB -1.496 28.903 30.300 0.165 0.000 0.998 76 R HN 0.598 nan 8.270 nan 0.000 0.484 77 I N -1.350 119.261 120.570 0.068 0.000 5.691 77 I HA -0.397 3.773 4.170 -0.000 0.000 0.126 77 I C 0.059 176.227 176.117 0.085 0.000 1.270 77 I CA 1.130 62.466 61.300 0.060 0.000 2.583 77 I CB -0.828 37.191 38.000 0.033 0.000 2.270 77 I HN 0.123 nan 8.210 nan 0.000 0.308 78 L N 1.702 122.969 121.223 0.072 0.000 2.342 78 L HA 0.804 5.144 4.340 -0.000 0.000 0.271 78 L C -0.386 176.528 176.870 0.072 0.000 1.008 78 L CA -0.903 53.988 54.840 0.085 0.000 0.818 78 L CB 1.971 44.080 42.059 0.084 0.000 1.296 78 L HN 0.473 nan 8.230 nan 0.000 0.427 79 R N 0.600 121.150 120.500 0.084 0.000 2.515 79 R HA 0.315 4.655 4.340 -0.000 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 32.424 30.300 0.049 0.000 1.219 79 R HN 0.606 nan 8.270 nan 0.000 0.434 80 E N 2.302 122.551 120.200 0.081 0.000 2.563 80 E HA 0.130 4.480 4.350 -0.000 0.000 0.260 80 E C 0.090 176.758 176.600 0.113 0.000 1.391 80 E CA 0.117 56.580 56.400 0.106 0.000 1.079 80 E CB 0.505 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 2.189 122.847 120.570 0.147 0.000 2.854 81 I HA 0.082 4.252 4.170 -0.000 0.000 0.280 81 I C 0.649 176.858 176.117 0.153 0.000 1.482 81 I CA -0.184 61.204 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 0.469 nan 8.210 nan 0.000 0.585 82 R N 2.622 123.180 120.500 0.096 0.000 2.397 82 R HA -0.274 4.066 4.340 -0.000 0.000 0.194 82 R C 0.316 176.695 176.300 0.132 0.000 0.941 82 R CA 2.489 58.642 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 -1.404 119.080 120.400 0.140 0.000 2.886 83 D HA 0.207 4.847 4.640 -0.000 0.000 0.355 83 D C -0.973 175.474 176.300 0.245 0.000 1.274 83 D CA -0.118 53.977 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 0.920 120.901 119.950 0.052 0.000 2.556 84 F HA 0.457 4.984 4.527 -0.000 0.000 0.327 84 F C -0.124 175.701 175.800 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 4.615 123.072 118.700 -0.404 0.000 3.409 85 N HA 0.106 4.846 4.740 -0.000 0.000 0.169 85 N C -3.083 172.165 175.510 -0.438 0.000 1.443 85 N CA -0.646 52.177 53.050 -0.378 0.000 0.933 85 N CB 0.750 39.170 38.487 -0.111 0.000 1.669 85 N HN 0.410 nan 8.380 nan 0.000 0.640 86 P HA 0.275 nan 4.420 nan 0.000 0.306 86 P C -0.547 176.625 177.300 -0.214 0.000 1.309 86 P CA -0.250 62.607 63.100 -0.404 0.000 0.759 86 P CB 0.632 32.039 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 4.554 4.350 -0.000 0.000 0.259 87 E C 0.624 177.194 176.600 -0.051 0.000 1.259 87 E CA -0.564 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 3.744 112.530 108.800 -0.022 0.000 2.388 88 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.289 88 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.289 88 G C -0.417 174.519 174.900 0.060 0.000 0.791 88 G CA 0.265 45.402 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 4.822 4.640 -0.000 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 -0.144 4.206 4.350 -0.000 0.000 0.767 90 T C -0.159 174.510 174.700 -0.052 0.000 0.991 90 T CA 0.086 62.132 62.100 -0.091 0.000 4.044 90 T CB -0.275 68.537 68.868 -0.094 0.000 2.284 90 T HN 0.172 nan 8.240 nan 0.000 0.395 91 V N 6.152 126.052 119.914 -0.022 0.000 2.405 91 V HA 0.127 4.247 4.120 -0.000 0.000 0.264 91 V C 1.893 177.984 176.094 -0.005 0.000 1.048 91 V CA 0.879 63.195 62.300 0.026 0.000 0.966 91 V CB 1.069 32.971 31.823 0.130 0.000 1.015 91 V HN 1.172 nan 8.190 nan 0.000 0.477 92 T N 5.228 119.770 114.554 -0.019 0.000 2.327 92 T HA -0.148 4.202 4.350 -0.000 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 4.071 4.120 -0.000 0.000 0.423 93 V C 0.726 176.817 176.094 -0.005 0.000 2.151 93 V CA 0.453 62.760 62.300 0.010 0.000 2.234 93 V CB -0.724 31.125 31.823 0.044 0.000 0.963 93 V HN 0.436 nan 8.190 nan 0.000 0.551 94 E N 0.766 120.952 120.200 -0.022 0.000 2.482 94 E HA 0.098 4.448 4.350 -0.000 0.000 0.200 94 E C 1.397 177.952 176.600 -0.075 0.000 1.147 94 E CA 0.668 57.059 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 4.061 4.170 -0.000 0.000 0.259 95 I C 0.110 175.921 176.117 -0.509 0.000 1.194 95 I CA 0.468 61.512 61.300 -0.426 0.000 1.473 95 I CB 0.177 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 1.676 121.630 119.950 0.007 0.000 2.402 96 F HA 0.436 4.963 4.527 -0.000 0.000 0.355 96 F C 0.304 176.105 175.800 0.002 0.000 1.123 96 F CA -1.116 56.883 58.000 -0.001 0.000 1.021 96 F CB 0.725 39.720 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 4.741 4.320 -0.000 0.000 0.267 97 K C -2.511 174.145 176.600 0.094 0.000 0.991 97 K CA -1.788 54.564 56.287 0.108 0.000 0.916 97 K CB 0.884 33.426 32.500 0.070 0.000 1.041 97 K HN 0.221 nan 8.250 nan 0.000 0.455 98 P HA -0.112 nan 4.420 nan 0.000 0.264 98 P C 0.468 177.786 177.300 0.029 0.000 1.179 98 P CA 1.073 64.195 63.100 0.036 0.000 0.763 98 P CB 0.406 32.122 31.700 0.028 0.000 0.806 99 G N 0.947 109.755 108.800 0.012 0.000 2.175 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 99 G C 0.018 174.922 174.900 0.007 0.000 0.982 99 G CA -0.333 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 4.952 4.350 -0.000 0.000 0.267 100 E C 0.304 176.875 176.600 -0.048 0.000 1.045 100 E CA -0.651 55.754 56.400 0.010 0.000 0.884 100 E CB 0.922 30.666 29.700 0.073 0.000 1.106 100 E HN 0.257 nan 8.360 nan 0.000 0.408 101 R N 1.184 121.656 120.500 -0.047 0.000 2.387 101 R HA 0.320 4.660 4.340 -0.000 0.000 0.314 101 R C -0.308 175.926 176.300 -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 -1.252 118.558 119.914 -0.174 0.000 3.267 102 V HA 0.552 4.672 4.120 -0.000 0.000 0.317 102 V C -0.509 175.510 176.094 -0.125 0.000 1.131 102 V CA -0.694 61.485 62.300 -0.201 0.000 1.031 102 V CB 2.216 33.817 31.823 -0.371 0.000 1.159 102 V HN 0.604 nan 8.190 nan 0.000 0.454 103 D N 1.151 121.489 120.400 -0.104 0.000 2.502 103 D HA 0.366 5.006 4.640 -0.000 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 42.015 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 0.059 4.179 4.120 -0.000 0.000 0.307 104 V C 0.953 177.015 176.094 -0.053 0.000 1.089 104 V CA 0.693 62.951 62.300 -0.069 0.000 1.212 104 V CB 0.925 32.703 31.823 -0.075 0.000 0.912 104 V HN 0.331 nan 8.190 nan 0.000 0.497 105 T N 3.335 117.861 114.554 -0.047 0.000 2.886 105 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 105 T C 0.194 174.865 174.700 -0.049 0.000 1.012 105 T CA 0.164 62.238 62.100 -0.043 0.000 0.982 105 T CB 1.775 70.623 68.868 -0.035 0.000 1.018 105 T HN 1.125 nan 8.240 nan 0.000 0.451 106 G N 0.834 109.602 108.800 -0.053 0.000 2.706 106 G HA2 0.596 4.556 3.960 -0.000 0.000 0.307 106 G HA3 0.596 4.556 3.960 -0.000 0.000 0.307 106 G C -1.304 173.560 174.900 -0.060 0.000 1.307 106 G CA -0.527 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 4.882 4.350 -0.000 0.000 0.290 107 T C 0.687 175.341 174.700 -0.075 0.000 0.985 107 T CA -0.102 61.959 62.100 -0.064 0.000 0.955 107 T CB 0.798 69.632 68.868 -0.056 0.000 0.930 107 T HN 0.957 nan 8.240 nan 0.000 0.451 108 S N 4.024 119.667 115.700 -0.096 0.000 2.560 108 S HA 0.193 4.663 4.470 -0.000 0.000 0.284 108 S C 0.113 174.644 174.600 -0.115 0.000 1.327 108 S CA -0.639 57.486 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 1.680 122.017 120.400 -0.104 0.000 2.448 109 K HA 0.226 4.546 4.320 -0.000 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 0.071 32.536 32.500 -0.059 0.000 0.917 109 K HN 0.794 nan 8.250 nan 0.000 0.481 110 G N 2.654 111.423 108.800 -0.053 0.000 2.428 110 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.293 110 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.293 110 G C 0.238 175.123 174.900 -0.025 0.000 1.059 110 G CA -0.359 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 2.310 122.774 120.500 -0.060 0.000 2.363 111 R HA 0.213 4.553 4.340 -0.000 0.000 0.236 111 R C 1.823 178.150 176.300 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 0.026 0.000 2.578 112 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.275 112 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.275 112 G C -0.223 174.770 174.900 0.155 0.000 1.271 112 G CA -0.246 44.926 45.100 0.120 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 0.038 0.000 2.494 113 F HA 0.500 5.027 4.527 -0.000 0.000 0.351 113 F C 1.048 176.819 175.800 -0.047 0.000 1.205 113 F CA -0.351 57.660 58.000 0.018 0.000 1.125 113 F CB -0.355 38.660 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 4.894 4.320 -0.000 0.000 0.268 114 A C 0.315 177.821 177.584 -0.129 0.000 1.100 114 A CA -0.063 51.941 52.037 -0.055 0.000 0.803 114 A CB 0.611 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 4.436 3.960 -0.000 0.000 0.284 115 G HA3 0.476 4.436 3.960 -0.000 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 4.573 124.349 119.914 -0.230 0.000 3.230 116 V HA 0.112 4.232 4.120 -0.000 0.000 0.302 116 V C 1.187 177.142 176.094 -0.231 0.000 1.158 116 V CA 0.998 63.129 62.300 -0.282 0.000 1.279 116 V CB 0.591 32.143 31.823 -0.452 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 4.314 4.480 -0.000 0.000 0.192 117 M C 0.253 176.490 176.300 -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 31.656 32.600 0.071 0.000 1.263 117 M HN 1.037 nan 8.290 nan 0.000 0.885 118 K N -0.434 119.841 120.400 -0.210 0.000 1.218 118 K HA 0.087 4.407 4.320 -0.000 0.000 0.075 118 K C 0.796 176.997 176.600 -0.666 0.000 2.419 118 K CA 0.573 56.663 56.287 -0.327 0.000 1.018 118 K CB -0.552 31.758 32.500 -0.316 0.000 2.696 118 K HN 0.546 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 4.521 4.340 -0.000 0.000 0.195 119 R C 0.381 175.969 176.300 -1.187 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 0.277 nan 8.270 nan 0.000 0.493 120 W N -0.221 120.965 121.300 -0.190 0.000 1.479 120 W HA 0.264 4.924 4.660 -0.000 0.000 0.224 120 W C -0.342 176.302 176.519 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 4.502 4.740 -0.000 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 5.057 4.527 -0.000 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 1.630 124.525 122.820 0.126 0.000 1.858 123 A HA 0.318 4.638 4.320 -0.000 0.000 0.216 123 A C 1.505 179.150 177.584 0.101 0.000 1.190 123 A CA 1.636 53.714 52.037 0.069 0.000 0.617 123 A CB -1.303 17.699 19.000 0.004 0.000 0.827 123 A HN 1.479 nan 8.150 nan 0.000 0.443 124 G N -2.490 106.397 108.800 0.145 0.000 2.481 124 G HA2 0.402 4.362 3.960 -0.000 0.000 0.230 124 G HA3 0.402 4.362 3.960 -0.000 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 -0.968 107.896 108.800 0.107 0.000 2.698 125 G HA2 0.767 4.727 3.960 -0.000 0.000 0.293 125 G HA3 0.767 4.727 3.960 -0.000 0.000 0.293 125 G C -3.135 171.828 174.900 0.105 0.000 1.437 125 G CA -0.146 45.016 45.100 0.102 0.000 0.852 125 G HN 0.677 nan 8.290 nan 0.000 0.499 126 P HA 0.021 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 0.342 63.472 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 0.238 120.608 120.400 -0.050 0.000 2.328 127 D HA 0.065 4.705 4.640 -0.000 0.000 0.221 127 D C 0.792 177.072 176.300 -0.035 0.000 1.072 127 D CA 0.723 54.607 54.000 -0.192 0.000 0.850 127 D CB 0.367 41.032 40.800 -0.226 0.000 0.922 127 D HN 0.301 nan 8.370 nan 0.000 0.516 128 S N -2.139 113.580 115.700 0.032 0.000 2.800 128 S HA 0.291 4.761 4.470 -0.000 0.000 0.293 128 S C 0.236 174.926 174.600 0.150 0.000 1.209 128 S CA -0.357 57.889 58.200 0.078 0.000 0.884 128 S CB 0.740 63.909 63.200 -0.052 0.000 1.244 128 S HN 0.303 nan 8.310 nan 0.000 0.540 129 H N -0.687 118.428 119.070 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 28.034 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 4.221 3.960 -0.000 0.000 0.291 130 G HA3 0.261 4.221 3.960 -0.000 0.000 0.291 130 G C 0.413 175.386 174.900 0.122 0.000 1.306 130 G CA 0.523 45.701 45.100 0.129 0.000 1.085 130 G HN 0.865 nan 8.290 nan 0.000 0.619 131 A N -1.946 120.915 122.820 0.068 0.000 2.582 131 A HA 0.141 4.461 4.320 -0.000 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 -1.400 117.593 119.070 -0.128 0.000 3.233 132 H HA 0.264 4.820 4.556 -0.000 0.000 0.263 132 H C 1.048 176.001 175.328 -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 1.068 121.247 120.400 -0.368 0.000 2.352 133 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 133 K C 1.268 177.659 176.600 -0.348 0.000 1.038 133 K CA 0.147 56.241 56.287 -0.322 0.000 1.023 133 K CB 0.560 32.975 32.500 -0.140 0.000 0.840 133 K HN 0.205 nan 8.250 nan 0.000 0.519 134 I N -0.534 119.815 120.570 -0.368 0.000 3.850 134 I HA 0.094 4.264 4.170 -0.000 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 4.548 4.556 -0.000 0.000 0.296 135 H C 0.490 175.850 175.328 0.054 0.000 1.047 135 H CA 1.472 57.514 56.048 -0.009 0.000 1.156 135 H CB -0.383 29.321 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 0.199 0.000 2.220 136 R HA 0.280 4.620 4.340 -0.000 0.000 0.340 136 R C -0.359 175.953 176.300 0.021 0.000 1.076 136 R CA 0.048 56.192 56.100 0.074 0.000 0.920 136 R CB 0.565 30.852 30.300 -0.021 0.000 1.062 136 R HN 0.448 nan 8.270 nan 0.000 0.469 137 H N 2.115 121.213 119.070 0.046 0.000 3.094 137 H HA 0.103 4.658 4.556 -0.000 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 2.732 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 3.661 3.960 -0.000 0.000 0.286 139 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.286 139 G C 0.150 175.112 174.900 0.104 0.000 1.212 139 G CA 0.243 45.417 45.100 0.123 0.000 0.979 139 G HN 0.594 nan 8.290 nan 0.000 0.557 140 S N -0.269 115.477 115.700 0.077 0.000 2.634 140 S HA 0.600 5.070 4.470 -0.000 0.000 0.261 140 S C 1.522 176.175 174.600 0.088 0.000 1.271 140 S CA 0.546 58.785 58.200 0.065 0.000 0.985 140 S CB 0.794 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 -1.596 119.019 120.570 0.075 0.000 4.670 141 I HA 0.535 4.705 4.170 -0.000 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 1.031 109.860 108.800 0.050 0.000 2.896 142 G HA2 0.508 4.468 3.960 -0.000 0.000 0.247 142 G HA3 0.508 4.468 3.960 -0.000 0.000 0.247 142 G C -1.625 173.289 174.900 0.023 0.000 1.187 142 G CA -0.551 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 -1.594 117.099 118.700 -0.013 0.000 3.455 143 N HA 0.530 5.270 4.740 -0.000 0.000 0.358 143 N C 0.006 175.505 175.510 -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 39.897 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 0.339 4.679 4.340 -0.000 0.000 0.210 144 R C 1.092 177.378 176.300 -0.024 0.000 1.453 144 R CA -0.638 55.452 56.100 -0.017 0.000 0.964 144 R CB -0.289 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 0.863 121.252 120.400 -0.018 0.000 2.056 145 K HA -0.179 4.141 4.320 -0.000 0.000 0.225 145 K C 1.014 177.599 176.600 -0.025 0.000 1.053 145 K CA 2.265 58.541 56.287 -0.019 0.000 0.966 145 K CB -1.043 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 -0.384 114.159 114.554 -0.019 0.000 2.767 146 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 146 T C -1.462 173.222 174.700 -0.027 0.000 0.963 146 T CA -1.636 60.451 62.100 -0.020 0.000 1.019 146 T CB 2.064 70.928 68.868 -0.007 0.000 0.923 146 T HN 0.006 nan 8.240 nan 0.000 0.468 147 P HA 0.170 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 0.780 63.839 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 1.411 110.156 108.800 -0.090 0.000 2.303 148 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 148 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 148 G C -0.026 174.819 174.900 -0.093 0.000 1.106 148 G CA 0.135 45.190 45.100 -0.075 0.000 0.900 148 G HN 0.765 nan 8.290 nan 0.000 0.495 149 R N -3.081 117.332 120.500 -0.144 0.000 2.993 149 R HA 0.527 4.867 4.340 -0.000 0.000 0.288 149 R C -1.507 174.649 176.300 -0.240 0.000 0.982 149 R CA -0.978 55.033 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 2.065 121.875 119.914 -0.174 0.000 2.509 150 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 150 V C -0.407 175.583 176.094 -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 4.530 4.550 -0.000 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 0.270 38.720 38.460 -0.017 0.000 1.325 151 Y HN 0.519 nan 8.280 nan 0.000 0.614 152 K N 1.349 121.842 120.400 0.155 0.000 2.668 152 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 152 K C 0.906 177.551 176.600 0.074 0.000 1.016 152 K CA 0.723 57.062 56.287 0.085 0.000 1.131 152 K CB -0.608 31.931 32.500 0.065 0.000 0.891 152 K HN 0.863 nan 8.250 nan 0.000 0.499 153 G N -0.869 107.982 108.800 0.084 0.000 3.531 153 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 153 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 153 G C -0.492 174.399 174.900 -0.016 0.000 1.146 153 G CA -0.552 44.566 45.100 0.029 0.000 0.916 153 G HN 0.163 nan 8.290 nan 0.000 0.637 154 K N 2.091 122.510 120.400 0.032 0.000 2.548 154 K HA 0.030 4.350 4.320 -0.000 0.000 0.277 154 K C 0.386 176.919 176.600 -0.112 0.000 1.001 154 K CA 0.573 56.856 56.287 -0.007 0.000 1.102 154 K CB 0.224 32.771 32.500 0.079 0.000 0.848 154 K HN 0.171 nan 8.250 nan 0.000 0.487 155 K N 4.207 124.426 120.400 -0.302 0.000 2.298 155 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 155 K C 0.013 176.450 176.600 -0.272 0.000 1.032 155 K CA 0.235 56.119 56.287 -0.672 0.000 0.958 155 K CB 0.759 32.197 32.500 -1.771 0.000 0.978 155 K HN 0.462 nan 8.250 nan 0.000 0.472 156 M N 0.950 120.599 119.600 0.082 0.000 2.755 156 M HA 0.361 4.841 4.480 -0.000 0.000 0.273 156 M C -0.863 175.589 176.300 0.253 0.000 1.278 156 M CA -1.152 54.215 55.300 0.111 0.000 0.819 156 M CB 1.967 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 0.671 123.579 122.820 0.147 0.000 2.498 157 A HA 0.649 4.969 4.320 -0.000 0.000 0.239 157 A C 0.311 178.178 177.584 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 -0.011 109.094 108.800 0.508 0.000 2.488 158 G HA2 0.419 4.379 3.960 -0.000 0.000 0.301 158 G HA3 0.419 4.379 3.960 -0.000 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 4.870 4.556 -0.000 0.000 0.303 159 H C -1.487 173.884 175.328 0.072 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 5.258 125.183 120.300 -0.625 0.000 2.373 160 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 160 Y C -0.440 175.140 175.900 -0.534 0.000 0.979 160 Y CA 0.470 58.268 58.100 -0.503 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 2.654 111.002 108.800 -0.754 0.000 2.331 161 G HA2 0.448 4.408 3.960 -0.000 0.000 0.402 161 G HA3 0.448 4.408 3.960 -0.000 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 1.872 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 4.565 4.320 -0.000 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 -1.727 17.317 19.000 0.074 0.000 1.149 162 A HN 2.187 nan 8.150 nan 0.000 0.337 163 E N -0.852 119.302 120.200 -0.076 0.000 2.456 163 E HA 0.658 5.008 4.350 -0.000 0.000 0.276 163 E C -0.116 176.444 176.600 -0.067 0.000 0.981 163 E CA -1.377 54.986 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 0.444 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 4.597 4.340 -0.000 0.000 0.326 164 R C -1.188 175.081 176.300 -0.052 0.000 1.055 164 R CA -0.107 55.965 56.100 -0.046 0.000 0.961 164 R CB 0.211 30.491 30.300 -0.034 0.000 0.978 164 R HN 0.379 nan 8.270 nan 0.000 0.443 165 V N 3.629 123.508 119.914 -0.057 0.000 2.628 165 V HA 0.389 4.509 4.120 -0.000 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 3.194 117.725 114.554 -0.040 0.000 3.038 166 T HA 0.321 4.671 4.350 -0.000 0.000 0.344 166 T C -0.664 174.016 174.700 -0.034 0.000 1.054 166 T CA -0.179 61.899 62.100 -0.036 0.000 1.092 166 T CB 1.291 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 5.748 125.638 119.914 -0.040 0.000 2.607 167 V HA 0.654 4.774 4.120 -0.000 0.000 0.289 167 V C -0.235 175.834 176.094 -0.040 0.000 1.053 167 V CA -0.383 61.895 62.300 -0.038 0.000 0.996 167 V CB 0.972 32.770 31.823 -0.042 0.000 0.995 167 V HN 0.816 nan 8.190 nan 0.000 0.476 168 M N 3.976 123.555 119.600 -0.035 0.000 2.872 168 M HA 0.502 4.982 4.480 -0.000 0.000 0.290 168 M C 0.798 177.073 176.300 -0.041 0.000 1.180 168 M CA -0.792 54.486 55.300 -0.038 0.000 0.839 168 M CB 0.812 33.396 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 4.560 4.740 -0.000 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 0.313 nan 8.380 nan 0.000 0.548 170 L N 1.188 122.370 121.223 -0.067 0.000 2.534 170 L HA 0.041 4.381 4.340 -0.000 0.000 0.271 170 L C 0.970 177.789 176.870 -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 2.340 122.501 120.200 -0.064 0.000 2.344 171 E HA 0.122 4.472 4.350 -0.000 0.000 0.270 171 E C -0.682 175.873 176.600 -0.074 0.000 1.021 171 E CA -0.408 55.956 56.400 -0.060 0.000 0.887 171 E CB 1.016 30.693 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 4.099 4.120 -0.000 0.000 0.260 172 V C 1.087 177.153 176.094 -0.046 0.000 1.054 172 V CA -0.069 62.177 62.300 -0.091 0.000 0.967 172 V CB 0.564 32.320 31.823 -0.111 0.000 1.036 172 V HN 0.531 nan 8.190 nan 0.000 0.481 173 V N 3.474 123.363 119.914 -0.042 0.000 2.326 173 V HA 0.060 4.179 4.120 -0.000 0.000 0.164 173 V C 0.912 176.999 176.094 -0.012 0.000 0.987 173 V CA 0.554 62.839 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 -0.816 119.577 120.400 -0.011 0.000 2.383 174 D HA 0.407 5.047 4.640 -0.000 0.000 0.248 174 D C -0.851 175.456 176.300 0.011 0.000 1.170 174 D CA 0.087 54.088 54.000 0.002 0.000 0.977 174 D CB 1.669 42.467 40.800 -0.003 0.000 1.120 174 D HN 0.183 nan 8.370 nan 0.000 0.481 175 V N 2.758 122.687 119.914 0.025 0.000 2.577 175 V HA 0.338 4.458 4.120 -0.000 0.000 0.294 175 V C -1.185 174.930 176.094 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 10.691 131.279 120.570 0.030 0.000 2.224 176 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 176 I C -1.068 175.063 176.117 0.024 0.000 1.155 176 I CA -2.012 59.301 61.300 0.023 0.000 1.297 176 I CB 1.218 39.228 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 32.358 31.700 0.016 0.000 0.780 178 E N 1.691 121.896 120.200 0.009 0.000 2.002 178 E HA -0.235 4.115 4.350 -0.000 0.000 0.205 178 E C 1.821 178.423 176.600 0.004 0.000 1.020 178 E CA 1.780 58.183 56.400 0.005 0.000 0.856 178 E CB -0.976 28.728 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 4.401 4.350 -0.000 0.000 0.191 179 E C -0.752 175.854 176.600 0.010 0.000 1.064 179 E CA 0.173 56.577 56.400 0.007 0.000 0.866 179 E CB -0.297 29.408 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 4.576 4.740 -0.000 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 1.556 122.804 121.223 0.041 0.000 2.503 181 L HA 0.707 5.047 4.340 -0.000 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 43.187 42.059 0.028 0.000 1.544 181 L HN 0.438 nan 8.230 nan 0.000 0.404 182 L N 0.538 121.784 121.223 0.038 0.000 2.611 182 L HA 0.640 4.980 4.340 -0.000 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 1.905 43.987 42.059 0.039 0.000 1.369 182 L HN 0.309 nan 8.230 nan 0.000 0.415 183 L N 4.697 125.907 121.223 -0.022 0.000 2.333 183 L HA 0.954 5.294 4.340 -0.000 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 -1.367 118.510 119.914 -0.061 0.000 3.333 184 V HA 0.565 4.685 4.120 -0.000 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 1.234 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 4.779 4.320 -0.000 0.000 0.236 185 K C 1.153 177.726 176.600 -0.044 0.000 1.271 185 K CA 0.401 56.659 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 1.959 110.731 108.800 -0.046 0.000 3.403 186 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.226 186 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.226 186 G C 0.708 175.584 174.900 -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 0.419 123.216 122.820 -0.039 0.000 3.196 187 A HA 0.465 4.785 4.320 -0.000 0.000 0.275 187 A C 0.472 178.029 177.584 -0.045 0.000 2.036 187 A CA 1.273 53.287 52.037 -0.039 0.000 1.503 187 A CB -0.564 18.415 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 4.628 4.120 -0.000 0.000 0.290 188 V C -2.462 173.602 176.094 -0.051 0.000 1.017 188 V CA -2.276 59.994 62.300 -0.051 0.000 0.841 188 V CB 2.111 33.903 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 2.491 111.253 108.800 -0.063 0.000 2.675 190 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 190 G HA3 -0.060 3.900 3.960 -0.000 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 0.181 177.457 177.300 -0.040 0.000 1.250 191 P CA -0.383 62.694 63.100 -0.039 0.000 0.793 191 P CB 0.621 32.300 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 5.041 4.740 -0.000 0.000 0.260 192 N C 0.777 176.267 175.510 -0.034 0.000 1.215 192 N CA 0.555 53.586 53.050 -0.032 0.000 0.923 192 N CB -0.136 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 0.568 109.344 108.800 -0.039 0.000 2.248 193 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.252 193 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.252 193 G C 0.041 174.901 174.900 -0.067 0.000 1.085 193 G CA -0.241 44.832 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 4.667 3.960 -0.000 0.000 0.324 194 G HA3 0.707 4.667 3.960 -0.000 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 3.220 124.352 121.223 -0.152 0.000 2.623 195 L HA 0.383 4.723 4.340 -0.000 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 41.775 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 4.716 4.120 -0.000 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 4.854 4.170 -0.000 0.000 0.282 197 I C -0.622 175.499 176.117 0.006 0.000 1.019 197 I CA -0.749 60.556 61.300 0.008 0.000 1.130 197 I CB 1.624 39.633 38.000 0.015 0.000 1.262 197 I HN 0.414 nan 8.210 nan 0.000 0.454 198 V N 7.392 127.321 119.914 0.025 0.000 2.555 198 V HA 0.383 4.503 4.120 -0.000 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 0.767 32.563 31.823 -0.045 0.000 0.981 198 V HN 0.874 nan 8.190 nan 0.000 0.480 199 R N 2.516 123.002 120.500 -0.022 0.000 3.066 199 R HA 0.582 4.922 4.340 -0.000 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 1.210 121.415 120.200 0.008 0.000 2.274 200 E HA 0.211 4.561 4.350 -0.000 0.000 0.269 200 E C -1.034 175.559 176.600 -0.011 0.000 0.891 200 E CA -0.511 55.900 56.400 0.019 0.000 0.784 200 E CB 1.421 31.165 29.700 0.074 0.000 1.225 200 E HN 0.323 nan 8.360 nan 0.000 0.412 201 T N 2.474 117.010 114.554 -0.029 0.000 2.769 201 T HA -0.064 4.286 4.350 -0.000 0.000 0.353 201 T C 0.570 175.264 174.700 -0.009 0.000 1.081 201 T CA 0.494 62.579 62.100 -0.025 0.000 1.118 201 T CB 0.214 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 4.513 4.320 -0.000 0.000 0.205 202 K C 1.324 177.924 176.600 -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 -0.960 119.438 120.400 -0.002 0.000 2.362 203 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 203 K C 0.998 177.600 176.600 0.003 0.000 1.046 203 K CA 1.592 57.879 56.287 -0.001 0.000 0.952 203 K CB 0.270 32.768 32.500 -0.004 0.000 0.753 203 K HN 0.017 nan 8.250 nan 0.000 0.466 204 A N -1.181 121.642 122.820 0.006 0.000 1.554 204 A HA 0.705 5.025 4.320 -0.000 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 0.598 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 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486