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 1ahi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNSDNLRLD GKCAIITGAG AGIGKEIAIT FATAGASVVV SDINADAANH DATA SEQUENCE VVDEIQQLGG QAFACRCDIT SEQELSALAD FAISKLGKVD ILVNNAGGGG DATA SEQUENCE PKPFDMPMAD FRRAYELNVF SFFHLSQLVA PEMEKNGGGV ILTITSMAAE DATA SEQUENCE NKNINMTSYA SSKAAASHLV RNMAFDLGEK NIRVNGIAPG AILTDALKSV DATA SEQUENCE ITPEIEQKML QHTPIRRLGQ PQDIANAALF LCSPAASWVS GQILTVSGGG DATA SEQUENCE VQELN 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 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.630 32.600 0.051 0.000 1.302 2 F N 5.095 125.050 119.950 0.009 0.000 2.563 2 F HA 0.434 4.965 4.527 0.007 0.000 0.363 2 F C -0.408 175.398 175.800 0.010 0.000 1.123 2 F CA 0.815 58.822 58.000 0.013 0.000 1.307 2 F CB 0.454 39.461 39.000 0.012 0.000 1.115 2 F HN 0.656 nan 8.300 nan 0.000 0.592 3 N N 3.058 121.265 118.700 -0.822 0.000 2.571 3 N HA 0.086 4.830 4.740 0.007 0.000 0.286 3 N C 0.150 175.161 175.510 -0.831 0.000 1.138 3 N CA 0.119 52.785 53.050 -0.639 0.000 0.859 3 N CB 1.499 39.817 38.487 -0.282 0.000 1.414 3 N HN 0.641 nan 8.380 nan 0.000 0.529 4 S N 1.689 116.890 115.700 -0.831 0.000 2.420 4 S HA -0.143 4.331 4.470 0.007 0.000 0.237 4 S C 0.934 175.395 174.600 -0.231 0.000 1.023 4 S CA 1.025 58.948 58.200 -0.463 0.000 0.991 4 S CB 0.018 63.145 63.200 -0.122 0.000 0.792 4 S HN 0.515 nan 8.310 nan 0.000 0.488 5 D N 1.784 122.066 120.400 -0.197 0.000 2.348 5 D HA 0.031 4.675 4.640 0.007 0.000 0.216 5 D C 1.350 177.575 176.300 -0.125 0.000 0.970 5 D CA 0.487 54.411 54.000 -0.126 0.000 0.889 5 D CB -0.514 40.227 40.800 -0.100 0.000 0.912 5 D HN 0.623 nan 8.370 nan 0.000 0.524 6 N N -0.147 118.459 118.700 -0.157 0.000 2.467 6 N HA 0.042 4.786 4.740 0.007 0.000 0.184 6 N C 0.914 176.368 175.510 -0.094 0.000 1.106 6 N CA 0.038 53.015 53.050 -0.122 0.000 0.892 6 N CB 0.460 38.874 38.487 -0.122 0.000 0.969 6 N HN 0.121 nan 8.380 nan 0.000 0.454 7 L N 0.227 121.402 121.223 -0.081 0.000 2.818 7 L HA 0.288 4.632 4.340 0.007 0.000 0.243 7 L C 0.278 177.118 176.870 -0.050 0.000 1.185 7 L CA -0.028 54.797 54.840 -0.024 0.000 0.988 7 L CB 0.232 42.318 42.059 0.045 0.000 1.292 7 L HN -0.046 nan 8.230 nan 0.000 0.519 8 R N -0.145 120.305 120.500 -0.084 0.000 2.854 8 R HA 0.477 4.821 4.340 0.007 0.000 0.271 8 R C -0.490 175.732 176.300 -0.131 0.000 0.996 8 R CA -0.951 55.092 56.100 -0.094 0.000 0.961 8 R CB 2.146 32.405 30.300 -0.069 0.000 1.182 8 R HN -0.106 nan 8.270 nan 0.000 0.479 9 L N 1.611 122.742 121.223 -0.152 0.000 2.928 9 L HA 0.188 4.533 4.340 0.007 0.000 0.246 9 L C -0.548 176.260 176.870 -0.103 0.000 1.239 9 L CA 0.130 54.867 54.840 -0.171 0.000 1.035 9 L CB -0.566 41.323 42.059 -0.284 0.000 1.360 9 L HN 0.457 nan 8.230 nan 0.000 0.529 10 D N 1.317 121.671 120.400 -0.077 0.000 2.502 10 D HA 0.195 4.840 4.640 0.007 0.000 0.249 10 D C 1.365 177.638 176.300 -0.045 0.000 1.188 10 D CA 1.267 55.236 54.000 -0.051 0.000 0.890 10 D CB 0.896 41.669 40.800 -0.046 0.000 1.140 10 D HN 0.469 nan 8.370 nan 0.000 0.505 11 G N 2.239 111.021 108.800 -0.031 0.000 2.179 11 G HA2 -0.256 3.708 3.960 0.007 0.000 0.260 11 G HA3 -0.256 3.708 3.960 0.007 0.000 0.260 11 G C 0.288 175.173 174.900 -0.024 0.000 0.977 11 G CA -0.006 45.080 45.100 -0.024 0.000 0.641 11 G HN 0.401 nan 8.290 nan 0.000 0.533 12 K N 0.013 120.394 120.400 -0.032 0.000 2.143 12 K HA 0.630 4.954 4.320 0.007 0.000 0.272 12 K C 0.021 176.622 176.600 0.002 0.000 1.001 12 K CA -0.478 55.791 56.287 -0.030 0.000 0.915 12 K CB 1.535 33.996 32.500 -0.064 0.000 1.047 12 K HN 0.213 nan 8.250 nan 0.000 0.458 13 C N 1.670 120.978 119.300 0.013 0.000 2.298 13 C HA 0.738 5.203 4.460 0.007 0.000 0.323 13 C C 0.178 175.202 174.990 0.057 0.000 1.284 13 C CA -0.957 58.084 59.018 0.038 0.000 1.577 13 C CB 0.451 28.199 27.740 0.013 0.000 2.249 13 C HN 0.767 nan 8.230 nan 0.000 0.497 14 A N 3.892 126.775 122.820 0.105 0.000 2.355 14 A HA 0.847 5.171 4.320 0.007 0.000 0.317 14 A C -0.698 176.961 177.584 0.124 0.000 1.094 14 A CA -0.426 51.694 52.037 0.139 0.000 0.764 14 A CB 0.584 19.744 19.000 0.267 0.000 1.230 14 A HN 0.844 nan 8.150 nan 0.000 0.448 15 I N 3.167 123.795 120.570 0.097 0.000 2.315 15 I HA 0.308 4.482 4.170 0.007 0.000 0.291 15 I C -0.611 175.547 176.117 0.068 0.000 1.006 15 I CA -0.048 61.306 61.300 0.089 0.000 1.265 15 I CB 0.932 38.975 38.000 0.073 0.000 1.387 15 I HN 0.462 nan 8.210 nan 0.000 0.475 16 I N 5.601 126.204 120.570 0.055 0.000 2.382 16 I HA 0.228 4.402 4.170 0.007 0.000 0.286 16 I C 0.131 176.254 176.117 0.009 0.000 1.002 16 I CA -0.327 60.971 61.300 -0.003 0.000 1.135 16 I CB 1.798 39.762 38.000 -0.061 0.000 1.288 16 I HN 0.467 nan 8.210 nan 0.000 0.448 17 T N 4.189 118.743 114.554 -0.001 0.000 2.856 17 T HA 0.339 4.693 4.350 0.007 0.000 0.292 17 T C 0.871 175.567 174.700 -0.007 0.000 0.980 17 T CA 0.548 62.654 62.100 0.009 0.000 1.091 17 T CB 1.115 69.994 68.868 0.019 0.000 0.936 17 T HN 1.020 nan 8.240 nan 0.000 0.503 18 G N 2.440 111.242 108.800 0.004 0.000 2.323 18 G HA2 -0.157 3.808 3.960 0.007 0.000 0.292 18 G HA3 -0.157 3.808 3.960 0.007 0.000 0.292 18 G C 0.590 175.484 174.900 -0.010 0.000 1.040 18 G CA 0.144 45.243 45.100 -0.001 0.000 0.942 18 G HN 1.046 nan 8.290 nan 0.000 0.506 19 A N -0.540 122.277 122.820 -0.005 0.000 2.370 19 A HA 0.620 4.945 4.320 0.007 0.000 0.238 19 A C 2.137 179.726 177.584 0.008 0.000 1.289 19 A CA 1.438 53.468 52.037 -0.011 0.000 0.885 19 A CB 0.041 19.032 19.000 -0.015 0.000 0.961 19 A HN 1.408 nan 8.150 nan 0.000 0.499 20 G N -1.200 107.611 108.800 0.018 0.000 2.683 20 G HA2 0.450 4.415 3.960 0.007 0.000 0.213 20 G HA3 0.450 4.415 3.960 0.007 0.000 0.213 20 G C 0.449 175.374 174.900 0.042 0.000 1.142 20 G CA 0.910 46.034 45.100 0.039 0.000 0.793 20 G HN 0.994 nan 8.290 nan 0.000 0.534 21 A N -2.131 120.701 122.820 0.019 0.000 2.610 21 A HA 0.758 5.082 4.320 0.007 0.000 0.291 21 A C 0.711 178.295 177.584 0.000 0.000 1.086 21 A CA 0.318 52.363 52.037 0.014 0.000 0.677 21 A CB 0.398 19.401 19.000 0.005 0.000 1.278 21 A HN 1.783 nan 8.150 nan 0.000 0.414 22 G N 0.017 108.817 108.800 0.000 0.000 2.581 22 G HA2 -0.229 3.735 3.960 0.007 0.000 0.291 22 G HA3 -0.229 3.735 3.960 0.007 0.000 0.291 22 G C 1.068 175.960 174.900 -0.013 0.000 1.277 22 G CA 0.607 45.703 45.100 -0.006 0.000 0.959 22 G HN 1.456 nan 8.290 nan 0.000 0.554 23 I N 1.351 121.910 120.570 -0.018 0.000 2.147 23 I HA -0.284 3.890 4.170 0.007 0.000 0.245 23 I C 3.129 179.214 176.117 -0.053 0.000 1.059 23 I CA 2.394 63.675 61.300 -0.031 0.000 1.320 23 I CB -0.902 37.080 38.000 -0.030 0.000 1.021 23 I HN 0.724 nan 8.210 nan 0.000 0.415 24 G N 0.568 109.338 108.800 -0.051 0.000 2.476 24 G HA2 -0.334 3.630 3.960 0.007 0.000 0.218 24 G HA3 -0.334 3.630 3.960 0.007 0.000 0.218 24 G C 1.676 176.535 174.900 -0.070 0.000 1.164 24 G CA 1.180 46.239 45.100 -0.068 0.000 0.768 24 G HN 0.368 nan 8.290 nan 0.000 0.560 25 K N 0.112 120.492 120.400 -0.034 0.000 2.009 25 K HA -0.158 4.166 4.320 0.007 0.000 0.210 25 K C 2.416 178.997 176.600 -0.031 0.000 1.049 25 K CA 1.730 58.006 56.287 -0.018 0.000 0.929 25 K CB -0.185 32.326 32.500 0.018 0.000 0.714 25 K HN 0.228 nan 8.250 nan 0.000 0.440 26 E N 0.861 121.043 120.200 -0.029 0.000 2.160 26 E HA -0.137 4.217 4.350 0.007 0.000 0.195 26 E C 1.769 178.338 176.600 -0.051 0.000 0.991 26 E CA 1.228 57.615 56.400 -0.022 0.000 0.810 26 E CB -0.087 29.607 29.700 -0.010 0.000 0.742 26 E HN 0.412 nan 8.360 nan 0.000 0.466 27 I N -0.229 120.261 120.570 -0.133 0.000 2.252 27 I HA -0.240 3.934 4.170 0.007 0.000 0.245 27 I C 2.310 178.224 176.117 -0.339 0.000 1.102 27 I CA 0.876 61.986 61.300 -0.316 0.000 1.385 27 I CB -0.446 37.274 38.000 -0.466 0.000 1.064 27 I HN 0.149 nan 8.210 nan 0.000 0.414 28 A N 1.518 124.218 122.820 -0.200 0.000 1.865 28 A HA -0.209 4.115 4.320 0.007 0.000 0.217 28 A C 2.292 179.886 177.584 0.017 0.000 1.191 28 A CA 1.724 53.709 52.037 -0.086 0.000 0.623 28 A CB -0.922 18.051 19.000 -0.046 0.000 0.826 28 A HN 0.358 nan 8.150 nan 0.000 0.444 29 I N -0.709 119.866 120.570 0.008 0.000 2.142 29 I HA -0.239 3.935 4.170 0.007 0.000 0.240 29 I C 2.603 178.771 176.117 0.084 0.000 1.078 29 I CA 1.859 63.178 61.300 0.033 0.000 1.343 29 I CB -0.880 37.128 38.000 0.014 0.000 1.046 29 I HN 0.250 nan 8.210 nan 0.000 0.405 30 T N 0.873 115.491 114.554 0.107 0.000 2.803 30 T HA -0.163 4.191 4.350 0.007 0.000 0.269 30 T C 1.638 176.521 174.700 0.304 0.000 1.052 30 T CA 1.472 63.679 62.100 0.178 0.000 1.136 30 T CB -0.259 68.720 68.868 0.186 0.000 0.864 30 T HN 0.095 nan 8.240 nan 0.000 0.467 31 F N 1.402 121.359 119.950 0.013 0.000 2.128 31 F HA 0.227 4.758 4.527 0.007 0.000 0.295 31 F C 2.620 178.424 175.800 0.007 0.000 1.100 31 F CA 0.104 58.111 58.000 0.012 0.000 1.260 31 F CB -1.282 37.726 39.000 0.013 0.000 1.009 31 F HN 0.126 nan 8.300 nan 0.000 0.476 32 A N -1.118 121.824 122.820 0.204 0.000 1.969 32 A HA -0.149 4.175 4.320 0.007 0.000 0.218 32 A C 2.174 179.791 177.584 0.055 0.000 1.169 32 A CA 2.067 54.162 52.037 0.096 0.000 0.635 32 A CB -1.264 17.773 19.000 0.062 0.000 0.810 32 A HN 0.316 nan 8.150 nan 0.000 0.445 33 T N -0.455 114.138 114.554 0.065 0.000 3.113 33 T HA 0.244 4.599 4.350 0.007 0.000 0.263 33 T C 1.330 176.049 174.700 0.032 0.000 1.143 33 T CA 0.978 63.103 62.100 0.042 0.000 1.090 33 T CB -0.143 68.754 68.868 0.048 0.000 0.922 33 T HN 0.508 nan 8.240 nan 0.000 0.521 34 A N -0.192 122.644 122.820 0.026 0.000 2.503 34 A HA 0.636 4.961 4.320 0.007 0.000 0.263 34 A C 1.567 179.128 177.584 -0.040 0.000 1.258 34 A CA 0.365 52.394 52.037 -0.014 0.000 0.936 34 A CB -0.123 18.852 19.000 -0.043 0.000 1.070 34 A HN 0.499 nan 8.150 nan 0.000 0.522 35 G N -1.809 106.980 108.800 -0.019 0.000 2.179 35 G HA2 0.173 4.137 3.960 0.007 0.000 0.220 35 G HA3 0.173 4.137 3.960 0.007 0.000 0.220 35 G C 0.347 175.234 174.900 -0.021 0.000 0.990 35 G CA 0.029 45.114 45.100 -0.024 0.000 0.646 35 G HN 1.588 nan 8.290 nan 0.000 0.517 36 A N 0.223 123.037 122.820 -0.009 0.000 2.306 36 A HA 0.811 5.136 4.320 0.007 0.000 0.314 36 A C 0.528 178.147 177.584 0.057 0.000 1.164 36 A CA 0.416 52.462 52.037 0.014 0.000 0.822 36 A CB 0.978 19.985 19.000 0.011 0.000 1.130 36 A HN 0.945 nan 8.150 nan 0.000 0.496 37 S N 0.683 116.424 115.700 0.069 0.000 2.465 37 S HA 0.444 4.918 4.470 0.007 0.000 0.279 37 S C -0.180 174.507 174.600 0.144 0.000 1.201 37 S CA -0.389 57.873 58.200 0.105 0.000 1.053 37 S CB 0.782 64.065 63.200 0.139 0.000 0.953 37 S HN 0.532 nan 8.310 nan 0.000 0.488 38 V N 4.225 124.227 119.914 0.146 0.000 2.513 38 V HA 0.432 4.557 4.120 0.007 0.000 0.299 38 V C -0.190 176.038 176.094 0.224 0.000 1.035 38 V CA -0.686 61.712 62.300 0.165 0.000 0.889 38 V CB 2.038 33.938 31.823 0.128 0.000 0.988 38 V HN 0.623 nan 8.190 nan 0.000 0.440 39 V N 5.256 125.303 119.914 0.222 0.000 2.398 39 V HA 0.375 4.500 4.120 0.007 0.000 0.286 39 V C -0.184 176.035 176.094 0.208 0.000 1.026 39 V CA -0.429 62.045 62.300 0.290 0.000 0.868 39 V CB 1.946 33.920 31.823 0.253 0.000 0.982 39 V HN 0.606 nan 8.190 nan 0.000 0.443 40 V N 5.116 125.153 119.914 0.205 0.000 2.294 40 V HA 0.318 4.442 4.120 0.007 0.000 0.272 40 V C 0.423 176.576 176.094 0.099 0.000 1.027 40 V CA -0.093 62.276 62.300 0.115 0.000 0.823 40 V CB 1.445 33.314 31.823 0.077 0.000 1.030 40 V HN 0.874 nan 8.190 nan 0.000 0.457 41 S N 4.583 120.328 115.700 0.076 0.000 2.499 41 S HA 0.583 5.058 4.470 0.007 0.000 0.279 41 S C -0.799 173.815 174.600 0.024 0.000 1.219 41 S CA -0.360 57.867 58.200 0.045 0.000 1.062 41 S CB 0.961 64.193 63.200 0.053 0.000 0.978 41 S HN 0.844 nan 8.310 nan 0.000 0.489 42 D N 2.911 123.317 120.400 0.010 0.000 2.648 42 D HA 0.193 4.837 4.640 0.007 0.000 0.244 42 D C 0.439 176.739 176.300 0.001 0.000 1.244 42 D CA -0.525 53.480 54.000 0.009 0.000 0.772 42 D CB 1.609 42.417 40.800 0.013 0.000 1.379 42 D HN 0.553 nan 8.370 nan 0.000 0.428 43 I N 1.391 121.963 120.570 0.004 0.000 2.584 43 I HA -0.044 4.130 4.170 0.007 0.000 0.255 43 I C 0.700 176.816 176.117 -0.001 0.000 1.145 43 I CA 0.392 61.693 61.300 0.001 0.000 1.462 43 I CB 0.221 38.225 38.000 0.006 0.000 1.102 43 I HN 0.162 nan 8.210 nan 0.000 0.433 44 N N 1.488 120.188 118.700 0.001 0.000 2.807 44 N HA 0.153 4.897 4.740 0.007 0.000 0.259 44 N C 0.931 176.444 175.510 0.005 0.000 1.149 44 N CA 0.571 53.621 53.050 0.001 0.000 1.042 44 N CB 0.911 39.398 38.487 0.001 0.000 1.367 44 N HN 0.296 nan 8.380 nan 0.000 0.516 45 A N 2.975 125.795 122.820 -0.001 0.000 1.971 45 A HA -0.229 4.095 4.320 0.007 0.000 0.222 45 A C 1.713 179.305 177.584 0.014 0.000 1.182 45 A CA 1.774 53.811 52.037 -0.000 0.000 0.649 45 A CB -0.299 18.695 19.000 -0.010 0.000 0.818 45 A HN 0.669 nan 8.150 nan 0.000 0.458 46 D N -0.135 120.274 120.400 0.014 0.000 2.104 46 D HA -0.112 4.533 4.640 0.007 0.000 0.194 46 D C 2.295 178.624 176.300 0.049 0.000 0.994 46 D CA 1.620 55.634 54.000 0.025 0.000 0.830 46 D CB -0.424 40.382 40.800 0.010 0.000 0.959 46 D HN 0.488 nan 8.370 nan 0.000 0.452 47 A N 1.406 124.249 122.820 0.038 0.000 1.902 47 A HA -0.055 4.269 4.320 0.007 0.000 0.217 47 A C 2.383 180.024 177.584 0.095 0.000 1.181 47 A CA 2.206 54.281 52.037 0.063 0.000 0.623 47 A CB -0.692 18.327 19.000 0.032 0.000 0.818 47 A HN 0.245 nan 8.150 nan 0.000 0.443 48 A N 0.126 122.980 122.820 0.056 0.000 1.940 48 A HA -0.211 4.114 4.320 0.007 0.000 0.219 48 A C 1.963 179.577 177.584 0.050 0.000 1.176 48 A CA 1.822 53.887 52.037 0.047 0.000 0.631 48 A CB -0.591 18.425 19.000 0.027 0.000 0.814 48 A HN 0.557 nan 8.150 nan 0.000 0.446 49 N N -1.154 117.579 118.700 0.055 0.000 2.216 49 N HA -0.134 4.610 4.740 0.007 0.000 0.183 49 N C 1.634 177.174 175.510 0.050 0.000 1.017 49 N CA 1.579 54.657 53.050 0.047 0.000 0.861 49 N CB -0.542 37.971 38.487 0.043 0.000 0.986 49 N HN 0.833 nan 8.380 nan 0.000 0.428 50 H N 0.927 119.997 119.070 0.000 0.000 2.352 50 H HA 0.003 4.564 4.556 0.007 0.000 0.299 50 H C 1.854 177.180 175.328 -0.003 0.000 1.097 50 H CA 1.540 57.587 56.048 -0.002 0.000 1.311 50 H CB -0.210 29.550 29.762 -0.003 0.000 1.377 50 H HN -0.119 nan 8.280 nan 0.000 0.504 51 V N -0.043 119.782 119.914 -0.147 0.000 2.343 51 V HA -0.234 3.891 4.120 0.007 0.000 0.247 51 V C 2.617 178.613 176.094 -0.164 0.000 1.051 51 V CA 1.471 63.657 62.300 -0.189 0.000 1.036 51 V CB -0.515 31.292 31.823 -0.026 0.000 0.654 51 V HN 0.384 nan 8.190 nan 0.000 0.451 52 V N 0.275 120.132 119.914 -0.096 0.000 2.332 52 V HA -0.282 3.843 4.120 0.007 0.000 0.248 52 V C 2.252 178.276 176.094 -0.117 0.000 1.055 52 V CA 2.247 64.495 62.300 -0.087 0.000 1.038 52 V CB -0.748 31.045 31.823 -0.049 0.000 0.651 52 V HN 0.552 nan 8.190 nan 0.000 0.450 53 D N -0.226 120.095 120.400 -0.131 0.000 2.084 53 D HA -0.146 4.498 4.640 0.007 0.000 0.194 53 D C 2.288 178.501 176.300 -0.145 0.000 0.990 53 D CA 1.188 55.116 54.000 -0.120 0.000 0.826 53 D CB -0.284 40.455 40.800 -0.102 0.000 0.971 53 D HN 0.465 nan 8.370 nan 0.000 0.453 54 E N 0.098 120.155 120.200 -0.239 0.000 2.097 54 E HA -0.174 4.180 4.350 0.007 0.000 0.196 54 E C 2.373 178.904 176.600 -0.116 0.000 1.000 54 E CA 0.676 56.955 56.400 -0.202 0.000 0.804 54 E CB -0.165 29.358 29.700 -0.296 0.000 0.740 54 E HN 0.370 nan 8.360 nan 0.000 0.454 55 I N 0.915 121.418 120.570 -0.111 0.000 2.252 55 I HA -0.286 3.888 4.170 0.007 0.000 0.245 55 I C 2.573 178.648 176.117 -0.070 0.000 1.102 55 I CA 1.094 62.350 61.300 -0.073 0.000 1.385 55 I CB -0.207 37.753 38.000 -0.067 0.000 1.064 55 I HN 0.093 nan 8.210 nan 0.000 0.414 56 Q N 0.273 120.021 119.800 -0.087 0.000 2.084 56 Q HA -0.258 4.087 4.340 0.007 0.000 0.202 56 Q C 2.252 178.218 176.000 -0.057 0.000 0.978 56 Q CA 1.425 57.181 55.803 -0.080 0.000 0.844 56 Q CB -0.156 28.529 28.738 -0.089 0.000 0.898 56 Q HN 0.570 nan 8.270 nan 0.000 0.426 57 Q N 0.142 119.909 119.800 -0.053 0.000 2.096 57 Q HA -0.163 4.181 4.340 0.007 0.000 0.204 57 Q C 1.607 177.590 176.000 -0.029 0.000 0.982 57 Q CA 0.885 56.666 55.803 -0.037 0.000 0.850 57 Q CB -0.052 28.665 28.738 -0.035 0.000 0.901 57 Q HN 0.229 nan 8.270 nan 0.000 0.422 58 L N -0.454 120.750 121.223 -0.032 0.000 2.633 58 L HA 0.014 4.359 4.340 0.007 0.000 0.235 58 L C 1.233 178.092 176.870 -0.019 0.000 1.163 58 L CA 1.567 56.394 54.840 -0.021 0.000 0.859 58 L CB -0.665 41.383 42.059 -0.018 0.000 0.973 58 L HN 0.422 nan 8.230 nan 0.000 0.451 59 G N -1.718 107.066 108.800 -0.027 0.000 2.132 59 G HA2 -0.196 3.768 3.960 0.007 0.000 0.234 59 G HA3 -0.196 3.768 3.960 0.007 0.000 0.234 59 G C 0.676 175.558 174.900 -0.030 0.000 0.989 59 G CA -0.036 45.049 45.100 -0.025 0.000 0.676 59 G HN 0.690 nan 8.290 nan 0.000 0.522 60 G N -1.428 107.348 108.800 -0.040 0.000 2.547 60 G HA2 0.563 4.527 3.960 0.007 0.000 0.291 60 G HA3 0.563 4.527 3.960 0.007 0.000 0.291 60 G C -0.341 174.510 174.900 -0.082 0.000 1.211 60 G CA -0.262 44.811 45.100 -0.045 0.000 0.950 60 G HN 0.270 nan 8.290 nan 0.000 0.504 61 Q N -0.106 119.641 119.800 -0.089 0.000 2.363 61 Q HA 0.577 4.921 4.340 0.007 0.000 0.265 61 Q C -0.838 175.015 176.000 -0.244 0.000 1.032 61 Q CA -0.509 55.193 55.803 -0.169 0.000 0.746 61 Q CB 1.348 30.046 28.738 -0.067 0.000 1.237 61 Q HN 0.727 nan 8.270 nan 0.000 0.475 62 A N 3.406 125.950 122.820 -0.461 0.000 2.539 62 A HA 0.892 5.216 4.320 0.007 0.000 0.296 62 A C -1.635 175.536 177.584 -0.687 0.000 1.073 62 A CA -0.502 51.303 52.037 -0.387 0.000 0.700 62 A CB 1.173 20.090 19.000 -0.137 0.000 1.296 62 A HN 0.523 nan 8.150 nan 0.000 0.405 63 F N 0.004 120.010 119.950 0.093 0.000 2.576 63 F HA 0.751 5.283 4.527 0.007 0.000 0.313 63 F C 0.548 176.502 175.800 0.257 0.000 1.078 63 F CA -0.421 57.692 58.000 0.188 0.000 0.921 63 F CB 2.382 41.490 39.000 0.179 0.000 1.232 63 F HN 0.796 nan 8.300 nan 0.000 0.459 64 A N 0.744 123.805 122.820 0.402 0.000 2.320 64 A HA 0.791 5.115 4.320 0.007 0.000 0.334 64 A C -1.305 176.266 177.584 -0.022 0.000 1.147 64 A CA -0.651 51.498 52.037 0.186 0.000 0.820 64 A CB 1.396 20.445 19.000 0.082 0.000 1.218 64 A HN 0.935 nan 8.150 nan 0.000 0.482 65 C N 1.476 120.706 119.300 -0.116 0.000 2.782 65 C HA 0.649 5.113 4.460 0.007 0.000 0.328 65 C C -0.182 174.710 174.990 -0.163 0.000 1.145 65 C CA -0.687 58.117 59.018 -0.355 0.000 1.358 65 C CB 1.362 28.882 27.740 -0.367 0.000 1.841 65 C HN 0.904 nan 8.230 nan 0.000 0.477 66 R N 3.931 124.330 120.500 -0.168 0.000 3.436 66 R HA 0.357 4.701 4.340 0.007 0.000 0.247 66 R C -0.368 175.891 176.300 -0.069 0.000 1.434 66 R CA 0.051 56.099 56.100 -0.086 0.000 1.543 66 R CB -0.126 30.131 30.300 -0.071 0.000 1.289 66 R HN 0.846 nan 8.270 nan 0.000 0.664 67 C N 1.791 121.061 119.300 -0.049 0.000 2.365 67 C HA 0.502 4.966 4.460 0.007 0.000 0.349 67 C C -0.430 174.562 174.990 0.003 0.000 1.191 67 C CA -0.624 58.381 59.018 -0.020 0.000 2.114 67 C CB 1.405 29.142 27.740 -0.006 0.000 2.367 67 C HN 0.708 nan 8.230 nan 0.000 0.530 68 D N 2.944 123.354 120.400 0.017 0.000 2.425 68 D HA 0.285 4.929 4.640 0.007 0.000 0.240 68 D C 1.121 177.450 176.300 0.048 0.000 1.080 68 D CA -0.553 53.464 54.000 0.029 0.000 0.836 68 D CB 1.012 41.829 40.800 0.029 0.000 1.125 68 D HN 0.639 nan 8.370 nan 0.000 0.525 69 I N 1.366 121.969 120.570 0.057 0.000 2.335 69 I HA -0.135 4.040 4.170 0.007 0.000 0.251 69 I C 1.360 177.540 176.117 0.104 0.000 1.129 69 I CA 1.119 62.467 61.300 0.081 0.000 1.402 69 I CB -0.834 37.216 38.000 0.084 0.000 1.069 69 I HN 0.331 nan 8.210 nan 0.000 0.424 70 T N -1.026 113.583 114.554 0.092 0.000 3.792 70 T HA 0.261 4.615 4.350 0.007 0.000 0.233 70 T C 0.374 175.130 174.700 0.093 0.000 0.860 70 T CA -0.019 62.144 62.100 0.106 0.000 0.915 70 T CB -0.765 68.159 68.868 0.093 0.000 1.216 70 T HN 0.373 nan 8.240 nan 0.000 0.664 71 S N -0.179 115.579 115.700 0.096 0.000 2.609 71 S HA 0.244 4.718 4.470 0.007 0.000 0.250 71 S C 0.757 175.419 174.600 0.103 0.000 1.112 71 S CA -0.726 57.522 58.200 0.079 0.000 1.102 71 S CB 1.079 64.314 63.200 0.057 0.000 1.124 71 S HN 0.462 nan 8.310 nan 0.000 0.460 72 E N 2.333 122.596 120.200 0.104 0.000 2.114 72 E HA -0.279 4.075 4.350 0.007 0.000 0.199 72 E C 1.311 178.001 176.600 0.150 0.000 1.008 72 E CA 1.869 58.364 56.400 0.158 0.000 0.810 72 E CB -0.017 29.701 29.700 0.030 0.000 0.739 72 E HN 0.652 nan 8.360 nan 0.000 0.456 73 Q N 0.457 120.309 119.800 0.086 0.000 2.124 73 Q HA -0.123 4.221 4.340 0.007 0.000 0.202 73 Q C 1.699 177.732 176.000 0.056 0.000 0.977 73 Q CA 1.131 56.973 55.803 0.065 0.000 0.850 73 Q CB 0.018 28.781 28.738 0.041 0.000 0.901 73 Q HN 0.290 nan 8.270 nan 0.000 0.429 74 E N -0.468 119.764 120.200 0.055 0.000 2.299 74 E HA -0.021 4.333 4.350 0.007 0.000 0.193 74 E C 1.610 178.237 176.600 0.045 0.000 0.998 74 E CA 0.120 56.543 56.400 0.038 0.000 0.851 74 E CB 0.133 29.850 29.700 0.029 0.000 0.795 74 E HN 0.323 nan 8.360 nan 0.000 0.492 75 L N 0.559 121.823 121.223 0.069 0.000 2.023 75 L HA -0.152 4.192 4.340 0.007 0.000 0.205 75 L C 2.671 179.552 176.870 0.018 0.000 1.073 75 L CA 1.403 56.276 54.840 0.054 0.000 0.745 75 L CB -0.493 41.620 42.059 0.090 0.000 0.900 75 L HN 0.189 nan 8.230 nan 0.000 0.435 76 S N 0.047 115.764 115.700 0.027 0.000 2.419 76 S HA -0.139 4.335 4.470 0.007 0.000 0.233 76 S C 2.065 176.680 174.600 0.024 0.000 1.016 76 S CA 0.829 59.032 58.200 0.006 0.000 0.974 76 S CB -0.365 62.855 63.200 0.035 0.000 0.786 76 S HN 0.358 nan 8.310 nan 0.000 0.492 77 A N 2.360 125.202 122.820 0.038 0.000 1.855 77 A HA 0.158 4.482 4.320 0.007 0.000 0.215 77 A C 2.235 179.866 177.584 0.079 0.000 1.191 77 A CA 1.287 53.351 52.037 0.046 0.000 0.613 77 A CB -0.954 18.063 19.000 0.028 0.000 0.829 77 A HN 0.522 nan 8.150 nan 0.000 0.442 78 L N -0.529 120.734 121.223 0.068 0.000 2.042 78 L HA -0.222 4.122 4.340 0.007 0.000 0.210 78 L C 2.746 179.702 176.870 0.143 0.000 1.076 78 L CA 1.907 56.816 54.840 0.115 0.000 0.749 78 L CB -0.581 41.522 42.059 0.074 0.000 0.893 78 L HN 0.431 nan 8.230 nan 0.000 0.432 79 A N -0.436 122.423 122.820 0.066 0.000 1.933 79 A HA -0.227 4.097 4.320 0.007 0.000 0.218 79 A C 1.821 179.421 177.584 0.026 0.000 1.175 79 A CA 1.838 53.891 52.037 0.028 0.000 0.628 79 A CB -0.488 18.499 19.000 -0.021 0.000 0.814 79 A HN 0.508 nan 8.150 nan 0.000 0.444 80 D N -1.121 119.308 120.400 0.047 0.000 2.123 80 D HA -0.090 4.555 4.640 0.007 0.000 0.200 80 D C 1.621 177.948 176.300 0.045 0.000 0.976 80 D CA 1.115 55.134 54.000 0.032 0.000 0.831 80 D CB -0.496 40.328 40.800 0.040 0.000 0.974 80 D HN 0.460 nan 8.370 nan 0.000 0.469 81 F N 2.106 122.027 119.950 -0.048 0.000 2.126 81 F HA -0.202 4.330 4.527 0.007 0.000 0.299 81 F C 2.149 177.885 175.800 -0.107 0.000 1.096 81 F CA 1.654 59.615 58.000 -0.065 0.000 1.255 81 F CB -0.350 38.627 39.000 -0.038 0.000 0.997 81 F HN -0.062 nan 8.300 nan 0.000 0.479 82 A N 0.589 123.311 122.820 -0.164 0.000 1.865 82 A HA -0.173 4.151 4.320 0.007 0.000 0.217 82 A C 2.104 179.509 177.584 -0.299 0.000 1.191 82 A CA 2.147 54.018 52.037 -0.277 0.000 0.623 82 A CB -1.252 17.716 19.000 -0.053 0.000 0.826 82 A HN 0.404 nan 8.150 nan 0.000 0.444 83 I N 0.925 121.385 120.570 -0.182 0.000 2.361 83 I HA -0.210 3.964 4.170 0.007 0.000 0.251 83 I C 2.826 178.818 176.117 -0.207 0.000 1.133 83 I CA 1.747 62.952 61.300 -0.159 0.000 1.413 83 I CB -0.284 37.659 38.000 -0.095 0.000 1.073 83 I HN 0.506 nan 8.210 nan 0.000 0.424 84 S N -0.011 115.538 115.700 -0.252 0.000 2.357 84 S HA -0.145 4.329 4.470 0.007 0.000 0.221 84 S C 2.097 176.464 174.600 -0.388 0.000 1.031 84 S CA 0.749 58.797 58.200 -0.254 0.000 0.982 84 S CB -0.231 62.855 63.200 -0.191 0.000 0.853 84 S HN 0.161 nan 8.310 nan 0.000 0.458 85 K N 1.512 121.504 120.400 -0.681 0.000 2.031 85 K HA 0.313 4.638 4.320 0.007 0.000 0.205 85 K C 2.098 178.222 176.600 -0.794 0.000 1.049 85 K CA 1.245 56.920 56.287 -1.020 0.000 0.939 85 K CB -0.706 30.666 32.500 -1.880 0.000 0.717 85 K HN 0.416 nan 8.250 nan 0.000 0.438 86 L N -2.065 118.818 121.223 -0.566 0.000 2.202 86 L HA 0.148 4.492 4.340 0.007 0.000 0.205 86 L C 1.565 178.340 176.870 -0.158 0.000 1.083 86 L CA 0.886 55.567 54.840 -0.264 0.000 0.790 86 L CB -0.191 41.768 42.059 -0.166 0.000 0.942 86 L HN 0.493 nan 8.230 nan 0.000 0.452 87 G N 0.459 109.158 108.800 -0.168 0.000 2.284 87 G HA2 -0.224 3.740 3.960 0.007 0.000 0.216 87 G HA3 -0.224 3.740 3.960 0.007 0.000 0.216 87 G C 0.254 175.104 174.900 -0.082 0.000 1.009 87 G CA 0.266 45.300 45.100 -0.109 0.000 0.625 87 G HN 0.455 nan 8.290 nan 0.000 0.501 88 K N -1.334 119.019 120.400 -0.078 0.000 2.642 88 K HA 0.687 5.011 4.320 0.007 0.000 0.290 88 K C -1.728 174.844 176.600 -0.048 0.000 1.006 88 K CA -0.899 55.354 56.287 -0.056 0.000 0.869 88 K CB 1.752 34.227 32.500 -0.041 0.000 1.499 88 K HN 0.477 nan 8.250 nan 0.000 0.403 89 V N 1.433 121.326 119.914 -0.035 0.000 2.540 89 V HA 0.266 4.391 4.120 0.007 0.000 0.302 89 V C -0.505 175.583 176.094 -0.010 0.000 1.035 89 V CA -0.407 61.883 62.300 -0.018 0.000 0.873 89 V CB 1.664 33.478 31.823 -0.016 0.000 0.992 89 V HN 0.949 nan 8.190 nan 0.000 0.428 90 D N 2.840 123.241 120.400 0.002 0.000 2.461 90 D HA 0.327 4.971 4.640 0.007 0.000 0.266 90 D C 0.088 176.395 176.300 0.013 0.000 1.085 90 D CA 0.694 54.693 54.000 -0.002 0.000 0.887 90 D CB 1.617 42.410 40.800 -0.012 0.000 1.309 90 D HN 0.371 nan 8.370 nan 0.000 0.498 91 I N 1.937 122.531 120.570 0.039 0.000 2.466 91 I HA 0.270 4.444 4.170 0.007 0.000 0.289 91 I C -0.898 175.272 176.117 0.089 0.000 1.026 91 I CA -0.577 60.767 61.300 0.073 0.000 1.078 91 I CB 3.200 41.271 38.000 0.119 0.000 1.249 91 I HN -0.206 nan 8.210 nan 0.000 0.429 92 L N 7.334 128.605 121.223 0.080 0.000 2.305 92 L HA 0.607 4.952 4.340 0.007 0.000 0.284 92 L C -1.166 175.745 176.870 0.070 0.000 1.013 92 L CA -0.673 54.210 54.840 0.072 0.000 0.819 92 L CB 1.666 43.767 42.059 0.070 0.000 1.227 92 L HN 0.340 nan 8.230 nan 0.000 0.417 93 V N 4.451 124.392 119.914 0.045 0.000 2.304 93 V HA 0.203 4.327 4.120 0.007 0.000 0.278 93 V C 0.018 176.091 176.094 -0.035 0.000 1.018 93 V CA -0.638 61.656 62.300 -0.010 0.000 0.814 93 V CB 1.345 33.120 31.823 -0.080 0.000 1.021 93 V HN 0.720 nan 8.190 nan 0.000 0.440 94 N N 3.497 122.161 118.700 -0.060 0.000 2.555 94 N HA 0.128 4.873 4.740 0.007 0.000 0.244 94 N C 0.903 176.339 175.510 -0.123 0.000 1.114 94 N CA -0.078 52.927 53.050 -0.075 0.000 0.963 94 N CB 0.385 38.802 38.487 -0.117 0.000 1.276 94 N HN 0.683 nan 8.380 nan 0.000 0.510 95 N N 2.979 121.632 118.700 -0.079 0.000 2.482 95 N HA 0.135 4.879 4.740 0.007 0.000 0.179 95 N C 0.066 175.547 175.510 -0.049 0.000 1.039 95 N CA -0.010 52.993 53.050 -0.078 0.000 0.884 95 N CB 0.209 38.649 38.487 -0.078 0.000 1.113 95 N HN 0.432 nan 8.380 nan 0.000 0.440 96 A N -0.563 122.242 122.820 -0.024 0.000 2.498 96 A HA 0.547 4.871 4.320 0.007 0.000 0.239 96 A C 0.788 178.373 177.584 0.002 0.000 1.068 96 A CA 0.620 52.656 52.037 -0.002 0.000 0.766 96 A CB -0.343 18.667 19.000 0.015 0.000 1.003 96 A HN 0.608 nan 8.150 nan 0.000 0.497 97 G N -0.365 108.443 108.800 0.013 0.000 2.485 97 G HA2 0.759 4.723 3.960 0.007 0.000 0.182 97 G HA3 0.759 4.723 3.960 0.007 0.000 0.182 97 G C 0.075 175.002 174.900 0.045 0.000 1.172 97 G CA 0.637 45.750 45.100 0.022 0.000 0.996 97 G HN 2.564 nan 8.290 nan 0.000 0.496 98 G N -2.706 106.155 108.800 0.102 0.000 2.265 98 G HA2 0.585 4.550 3.960 0.007 0.000 0.246 98 G HA3 0.585 4.550 3.960 0.007 0.000 0.246 98 G C 0.953 175.934 174.900 0.136 0.000 1.299 98 G CA 1.346 46.509 45.100 0.105 0.000 1.117 98 G HN 2.728 nan 8.290 nan 0.000 0.485 99 G N -1.653 107.147 108.800 -0.000 0.000 2.981 99 G HA2 0.523 4.487 3.960 0.007 0.000 0.198 99 G HA3 0.523 4.487 3.960 0.007 0.000 0.198 99 G C 1.699 176.517 174.900 -0.136 0.000 1.806 99 G CA 1.437 46.532 45.100 -0.008 0.000 1.374 99 G HN 3.198 nan 8.290 nan 0.000 0.555 100 G N 0.596 109.146 108.800 -0.415 0.000 2.828 100 G HA2 0.230 4.194 3.960 0.007 0.000 0.463 100 G HA3 0.230 4.194 3.960 0.007 0.000 0.463 100 G C -2.292 172.483 174.900 -0.209 0.000 1.394 100 G CA 0.196 45.017 45.100 -0.465 0.000 0.862 100 G HN 1.125 nan 8.290 nan 0.000 0.540 101 P HA 0.420 nan 4.420 nan 0.000 0.264 101 P C -0.200 177.099 177.300 -0.000 0.000 1.193 101 P CA 0.520 63.596 63.100 -0.040 0.000 0.763 101 P CB 0.673 32.349 31.700 -0.040 0.000 0.810 102 K N 3.905 124.333 120.400 0.047 0.000 2.502 102 K HA 0.513 4.837 4.320 0.007 0.000 0.257 102 K C -2.694 173.964 176.600 0.096 0.000 0.938 102 K CA -2.163 54.163 56.287 0.064 0.000 0.819 102 K CB 1.794 34.342 32.500 0.080 0.000 1.333 102 K HN 0.203 nan 8.250 nan 0.000 0.434 103 P HA 0.085 nan 4.420 nan 0.000 0.276 103 P C 0.318 177.714 177.300 0.161 0.000 1.244 103 P CA -0.423 62.751 63.100 0.123 0.000 0.801 103 P CB 0.559 32.315 31.700 0.093 0.000 1.006 104 F N 2.247 122.232 119.950 0.057 0.000 2.202 104 F HA -0.213 4.318 4.527 0.007 0.000 0.301 104 F C 1.150 176.977 175.800 0.045 0.000 1.082 104 F CA 2.119 60.153 58.000 0.056 0.000 1.313 104 F CB -0.501 38.521 39.000 0.036 0.000 1.024 104 F HN 0.224 nan 8.300 nan 0.000 0.495 105 D N 0.348 120.748 120.400 0.000 0.000 2.370 105 D HA 0.038 4.682 4.640 0.007 0.000 0.230 105 D C 0.652 176.915 176.300 -0.062 0.000 1.143 105 D CA -0.148 53.801 54.000 -0.085 0.000 0.834 105 D CB -1.424 39.398 40.800 0.037 0.000 0.944 105 D HN 0.441 nan 8.370 nan 0.000 0.504 106 M N -1.448 118.124 119.600 -0.046 0.000 2.207 106 M HA 0.407 4.891 4.480 0.007 0.000 0.311 106 M C -2.261 174.029 176.300 -0.016 0.000 1.127 106 M CA -1.264 54.038 55.300 0.002 0.000 1.181 106 M CB -0.239 32.391 32.600 0.051 0.000 1.409 106 M HN -0.347 nan 8.290 nan 0.000 0.461 107 P HA 0.152 nan 4.420 nan 0.000 0.272 107 P C 0.486 177.808 177.300 0.036 0.000 1.223 107 P CA -0.388 62.716 63.100 0.008 0.000 0.784 107 P CB 0.542 32.255 31.700 0.021 0.000 0.923 108 M N 1.286 120.895 119.600 0.014 0.000 2.267 108 M HA -0.143 4.341 4.480 0.007 0.000 0.263 108 M C 1.743 178.119 176.300 0.126 0.000 1.063 108 M CA 1.545 56.876 55.300 0.051 0.000 1.090 108 M CB -1.657 30.936 32.600 -0.013 0.000 1.392 108 M HN 0.448 nan 8.290 nan 0.000 0.422 109 A N 0.126 122.997 122.820 0.085 0.000 1.933 109 A HA -0.169 4.155 4.320 0.007 0.000 0.218 109 A C 1.818 179.467 177.584 0.109 0.000 1.175 109 A CA 1.883 53.974 52.037 0.089 0.000 0.628 109 A CB -0.567 18.467 19.000 0.058 0.000 0.814 109 A HN 0.362 nan 8.150 nan 0.000 0.444 110 D N -1.256 119.208 120.400 0.108 0.000 2.123 110 D HA -0.079 4.566 4.640 0.007 0.000 0.200 110 D C 1.561 177.944 176.300 0.139 0.000 0.976 110 D CA 0.990 55.051 54.000 0.102 0.000 0.831 110 D CB -0.410 40.441 40.800 0.084 0.000 0.974 110 D HN 0.454 nan 8.370 nan 0.000 0.469 111 F N 1.694 121.678 119.950 0.055 0.000 2.126 111 F HA -0.141 4.391 4.527 0.007 0.000 0.299 111 F C 2.161 178.062 175.800 0.168 0.000 1.096 111 F CA 1.456 59.513 58.000 0.094 0.000 1.255 111 F CB 0.111 39.125 39.000 0.024 0.000 0.997 111 F HN -0.182 nan 8.300 nan 0.000 0.479 112 R N -0.476 120.182 120.500 0.263 0.000 2.115 112 R HA -0.134 4.210 4.340 0.007 0.000 0.230 112 R C 2.239 178.655 176.300 0.192 0.000 1.111 112 R CA 1.141 57.373 56.100 0.221 0.000 0.976 112 R CB -0.390 30.033 30.300 0.205 0.000 0.870 112 R HN 0.139 nan 8.270 nan 0.000 0.445 113 R N 1.305 121.883 120.500 0.130 0.000 2.096 113 R HA -0.065 4.279 4.340 0.007 0.000 0.235 113 R C 2.002 178.337 176.300 0.059 0.000 1.127 113 R CA 1.619 57.779 56.100 0.099 0.000 0.968 113 R CB -0.464 29.878 30.300 0.071 0.000 0.861 113 R HN 0.229 nan 8.270 nan 0.000 0.440 114 A N -0.893 121.933 122.820 0.009 0.000 1.972 114 A HA -0.145 4.179 4.320 0.007 0.000 0.219 114 A C 1.742 179.180 177.584 -0.243 0.000 1.169 114 A CA 1.266 53.241 52.037 -0.103 0.000 0.635 114 A CB -0.655 18.235 19.000 -0.182 0.000 0.810 114 A HN 0.477 nan 8.150 nan 0.000 0.446 115 Y N -0.118 120.040 120.300 -0.236 0.000 2.395 115 Y HA -0.036 4.518 4.550 0.007 0.000 0.293 115 Y C 2.481 178.140 175.900 -0.402 0.000 1.123 115 Y CA 1.167 59.017 58.100 -0.417 0.000 1.227 115 Y CB 0.090 38.267 38.460 -0.472 0.000 1.012 115 Y HN 0.259 nan 8.280 nan 0.000 0.552 116 E N 0.128 120.381 120.200 0.088 0.000 2.046 116 E HA -0.114 4.240 4.350 0.007 0.000 0.190 116 E C 2.271 178.941 176.600 0.118 0.000 0.982 116 E CA 0.827 57.367 56.400 0.232 0.000 0.800 116 E CB -0.431 29.408 29.700 0.232 0.000 0.756 116 E HN 0.446 nan 8.360 nan 0.000 0.449 117 L N 1.188 122.439 121.223 0.047 0.000 2.005 117 L HA -0.153 4.191 4.340 0.007 0.000 0.207 117 L C 1.918 178.791 176.870 0.005 0.000 1.072 117 L CA 1.061 55.921 54.840 0.033 0.000 0.744 117 L CB -0.302 41.769 42.059 0.020 0.000 0.895 117 L HN 0.059 nan 8.230 nan 0.000 0.433 118 N N -1.310 117.338 118.700 -0.088 0.000 2.415 118 N HA -0.014 4.730 4.740 0.007 0.000 0.176 118 N C 1.387 176.859 175.510 -0.063 0.000 1.042 118 N CA 0.823 53.803 53.050 -0.117 0.000 0.902 118 N CB 0.699 39.035 38.487 -0.252 0.000 0.986 118 N HN 0.175 nan 8.380 nan 0.000 0.447 119 V N -0.498 119.331 119.914 -0.142 0.000 3.134 119 V HA 0.110 4.235 4.120 0.007 0.000 0.222 119 V C 1.533 177.671 176.094 0.073 0.000 1.247 119 V CA 0.202 62.445 62.300 -0.094 0.000 1.281 119 V CB -0.505 31.080 31.823 -0.396 0.000 1.169 119 V HN -0.120 nan 8.190 nan 0.000 0.512 120 F N 2.688 122.745 119.950 0.177 0.000 2.126 120 F HA -0.169 4.362 4.527 0.007 0.000 0.299 120 F C 2.847 178.780 175.800 0.223 0.000 1.096 120 F CA 1.557 59.670 58.000 0.187 0.000 1.255 120 F CB -1.497 37.588 39.000 0.141 0.000 0.997 120 F HN 0.283 nan 8.300 nan 0.000 0.479 121 S N 0.651 116.570 115.700 0.364 0.000 2.348 121 S HA -0.256 4.218 4.470 0.007 0.000 0.221 121 S C 2.010 176.790 174.600 0.300 0.000 1.033 121 S CA 1.060 59.438 58.200 0.296 0.000 1.010 121 S CB -1.597 61.734 63.200 0.218 0.000 0.891 121 S HN 0.290 nan 8.310 nan 0.000 0.442 122 F N 2.686 122.723 119.950 0.146 0.000 2.063 122 F HA -0.121 4.411 4.527 0.007 0.000 0.298 122 F C 1.970 177.859 175.800 0.148 0.000 1.109 122 F CA 1.224 59.291 58.000 0.111 0.000 1.212 122 F CB -1.288 37.760 39.000 0.080 0.000 0.973 122 F HN 0.250 nan 8.300 nan 0.000 0.480 123 F N 0.389 120.153 119.950 -0.310 0.000 2.134 123 F HA -0.160 4.371 4.527 0.006 0.000 0.299 123 F C 2.711 178.481 175.800 -0.051 0.000 1.097 123 F CA 2.247 60.035 58.000 -0.355 0.000 1.264 123 F CB -0.968 37.926 39.000 -0.176 0.000 1.001 123 F HN 0.192 nan 8.300 nan 0.000 0.479 124 H N -0.185 118.869 119.070 -0.026 0.000 2.389 124 H HA -0.112 4.448 4.556 0.007 0.000 0.299 124 H C 2.000 177.254 175.328 -0.123 0.000 1.081 124 H CA 1.946 57.941 56.048 -0.089 0.000 1.345 124 H CB -0.511 29.293 29.762 0.069 0.000 1.393 124 H HN 0.337 nan 8.280 nan 0.000 0.520 125 L N -0.195 120.952 121.223 -0.128 0.000 2.093 125 L HA -0.095 4.249 4.340 0.007 0.000 0.208 125 L C 2.270 179.039 176.870 -0.168 0.000 1.085 125 L CA 1.659 56.410 54.840 -0.148 0.000 0.755 125 L CB -0.878 41.190 42.059 0.016 0.000 0.904 125 L HN 0.169 nan 8.230 nan 0.000 0.435 126 S N -0.770 114.822 115.700 -0.181 0.000 2.383 126 S HA -0.234 4.240 4.470 0.007 0.000 0.229 126 S C 1.863 176.298 174.600 -0.276 0.000 1.030 126 S CA 1.419 59.500 58.200 -0.198 0.000 1.002 126 S CB -0.260 62.765 63.200 -0.292 0.000 0.829 126 S HN 0.575 nan 8.310 nan 0.000 0.467 127 Q N -0.061 119.491 119.800 -0.414 0.000 2.079 127 Q HA -0.034 4.310 4.340 0.007 0.000 0.200 127 Q C 1.898 177.759 176.000 -0.231 0.000 0.974 127 Q CA 0.930 56.529 55.803 -0.340 0.000 0.840 127 Q CB -0.212 28.324 28.738 -0.336 0.000 0.898 127 Q HN 0.324 nan 8.270 nan 0.000 0.430 128 L N -0.618 120.434 121.223 -0.285 0.000 2.217 128 L HA -0.107 4.237 4.340 0.007 0.000 0.211 128 L C 1.962 178.754 176.870 -0.130 0.000 1.107 128 L CA 1.177 55.886 54.840 -0.218 0.000 0.783 128 L CB -0.256 41.628 42.059 -0.291 0.000 0.919 128 L HN 0.038 nan 8.230 nan 0.000 0.442 129 V N -1.487 118.356 119.914 -0.118 0.000 2.672 129 V HA 0.029 4.153 4.120 0.007 0.000 0.242 129 V C 2.499 178.557 176.094 -0.059 0.000 1.059 129 V CA 0.932 63.190 62.300 -0.070 0.000 1.081 129 V CB -0.175 31.621 31.823 -0.045 0.000 0.752 129 V HN 0.386 nan 8.190 nan 0.000 0.472 130 A N 0.971 123.748 122.820 -0.072 0.000 1.940 130 A HA -0.213 4.112 4.320 0.007 0.000 0.221 130 A C 0.339 177.897 177.584 -0.043 0.000 1.190 130 A CA 2.564 54.567 52.037 -0.055 0.000 0.647 130 A CB -1.942 17.016 19.000 -0.070 0.000 0.821 130 A HN 0.522 nan 8.150 nan 0.000 0.457 131 P HA -0.131 nan 4.420 nan 0.000 0.218 131 P C 1.543 178.824 177.300 -0.031 0.000 1.149 131 P CA 1.162 64.241 63.100 -0.035 0.000 0.817 131 P CB 0.047 31.725 31.700 -0.038 0.000 0.785 132 E N -0.690 119.490 120.200 -0.035 0.000 2.028 132 E HA -0.121 4.233 4.350 0.007 0.000 0.191 132 E C 1.971 178.555 176.600 -0.026 0.000 0.988 132 E CA 1.313 57.694 56.400 -0.031 0.000 0.799 132 E CB -0.663 29.016 29.700 -0.035 0.000 0.755 132 E HN 0.232 nan 8.360 nan 0.000 0.447 133 M N 0.396 119.981 119.600 -0.025 0.000 2.082 133 M HA -0.219 4.266 4.480 0.007 0.000 0.258 133 M C 2.356 178.645 176.300 -0.018 0.000 1.069 133 M CA 1.668 56.956 55.300 -0.020 0.000 1.102 133 M CB -0.440 32.150 32.600 -0.017 0.000 1.336 133 M HN 0.103 nan 8.290 nan 0.000 0.404 134 E N 1.026 121.214 120.200 -0.019 0.000 2.058 134 E HA -0.276 4.078 4.350 0.007 0.000 0.194 134 E C 2.013 178.604 176.600 -0.015 0.000 0.997 134 E CA 1.624 58.015 56.400 -0.015 0.000 0.801 134 E CB -0.096 29.595 29.700 -0.014 0.000 0.746 134 E HN 0.415 nan 8.360 nan 0.000 0.450 135 K N 0.118 120.507 120.400 -0.017 0.000 2.113 135 K HA -0.177 4.147 4.320 0.007 0.000 0.208 135 K C 1.414 178.003 176.600 -0.017 0.000 1.047 135 K CA 1.689 57.966 56.287 -0.017 0.000 0.928 135 K CB -0.042 32.446 32.500 -0.020 0.000 0.716 135 K HN 0.112 nan 8.250 nan 0.000 0.446 136 N N -0.443 118.246 118.700 -0.019 0.000 2.412 136 N HA 0.020 4.764 4.740 0.007 0.000 0.184 136 N C 0.791 176.290 175.510 -0.017 0.000 1.101 136 N CA 1.082 54.120 53.050 -0.019 0.000 0.881 136 N CB 0.898 39.372 38.487 -0.021 0.000 0.969 136 N HN 0.504 nan 8.380 nan 0.000 0.459 137 G N -0.775 108.016 108.800 -0.015 0.000 2.144 137 G HA2 -0.039 3.925 3.960 0.007 0.000 0.218 137 G HA3 -0.039 3.925 3.960 0.007 0.000 0.218 137 G C 0.317 175.209 174.900 -0.013 0.000 0.988 137 G CA 0.121 45.213 45.100 -0.013 0.000 0.659 137 G HN 0.772 nan 8.290 nan 0.000 0.522 138 G N -2.257 106.535 108.800 -0.014 0.000 2.352 138 G HA2 0.726 4.690 3.960 0.007 0.000 0.302 138 G HA3 0.726 4.690 3.960 0.007 0.000 0.302 138 G C 0.005 174.896 174.900 -0.015 0.000 1.370 138 G CA 1.109 46.201 45.100 -0.014 0.000 0.918 138 G HN 2.282 nan 8.290 nan 0.000 0.610 139 G N -2.245 106.546 108.800 -0.014 0.000 2.340 139 G HA2 0.738 4.702 3.960 0.007 0.000 0.299 139 G HA3 0.738 4.702 3.960 0.007 0.000 0.299 139 G C -1.847 173.047 174.900 -0.009 0.000 1.291 139 G CA 0.441 45.534 45.100 -0.012 0.000 0.841 139 G HN 1.728 nan 8.290 nan 0.000 0.500 140 V N 0.206 120.122 119.914 0.002 0.000 2.851 140 V HA 0.610 4.735 4.120 0.007 0.000 0.307 140 V C -0.624 175.492 176.094 0.037 0.000 1.129 140 V CA -0.519 61.786 62.300 0.010 0.000 0.932 140 V CB 1.773 33.594 31.823 -0.003 0.000 1.024 140 V HN 0.728 nan 8.190 nan 0.000 0.426 141 I N 4.781 125.381 120.570 0.049 0.000 2.474 141 I HA 0.560 4.734 4.170 0.007 0.000 0.294 141 I C -0.924 175.229 176.117 0.060 0.000 1.005 141 I CA -0.660 60.688 61.300 0.080 0.000 1.113 141 I CB 2.025 40.106 38.000 0.134 0.000 1.289 141 I HN 0.367 nan 8.210 nan 0.000 0.436 142 L N 5.363 126.605 121.223 0.032 0.000 2.408 142 L HA 0.628 4.973 4.340 0.007 0.000 0.268 142 L C -1.125 175.670 176.870 -0.126 0.000 0.986 142 L CA -0.071 54.758 54.840 -0.017 0.000 0.820 142 L CB 2.324 44.399 42.059 0.028 0.000 1.303 142 L HN 0.608 nan 8.230 nan 0.000 0.411 143 T N 4.531 118.943 114.554 -0.238 0.000 2.885 143 T HA 0.541 4.895 4.350 0.007 0.000 0.285 143 T C -0.225 174.322 174.700 -0.255 0.000 1.019 143 T CA -0.549 61.300 62.100 -0.417 0.000 1.010 143 T CB 2.096 70.436 68.868 -0.879 0.000 1.022 143 T HN 0.293 nan 8.240 nan 0.000 0.466 144 I N 2.951 123.390 120.570 -0.218 0.000 2.287 144 I HA 0.245 4.419 4.170 0.007 0.000 0.290 144 I C 1.159 177.187 176.117 -0.147 0.000 1.069 144 I CA -0.115 61.103 61.300 -0.137 0.000 1.237 144 I CB 0.145 38.088 38.000 -0.095 0.000 1.418 144 I HN 0.746 nan 8.210 nan 0.000 0.481 145 T N 4.041 118.515 114.554 -0.134 0.000 4.042 145 T HA 0.423 4.777 4.350 0.007 0.000 0.252 145 T C 0.335 174.967 174.700 -0.112 0.000 0.951 145 T CA 0.089 62.104 62.100 -0.142 0.000 1.528 145 T CB 0.895 69.688 68.868 -0.126 0.000 2.404 145 T HN 0.600 nan 8.240 nan 0.000 0.398 146 S N -1.930 113.702 115.700 -0.112 0.000 2.611 146 S HA 0.324 4.798 4.470 0.007 0.000 0.270 146 S C 0.322 174.887 174.600 -0.059 0.000 1.131 146 S CA -0.562 57.594 58.200 -0.073 0.000 0.826 146 S CB 0.610 63.744 63.200 -0.110 0.000 1.095 146 S HN 0.582 nan 8.310 nan 0.000 0.461 147 M N 2.104 121.697 119.600 -0.012 0.000 2.562 147 M HA 0.072 4.556 4.480 0.007 0.000 0.257 147 M C 2.078 178.374 176.300 -0.008 0.000 1.099 147 M CA 1.159 56.456 55.300 -0.004 0.000 1.099 147 M CB -0.528 32.082 32.600 0.016 0.000 1.427 147 M HN 0.769 nan 8.290 nan 0.000 0.489 148 A N 0.573 123.386 122.820 -0.012 0.000 2.070 148 A HA -0.007 4.317 4.320 0.007 0.000 0.220 148 A C 2.273 179.818 177.584 -0.066 0.000 1.159 148 A CA 1.652 53.683 52.037 -0.011 0.000 0.656 148 A CB -0.599 18.405 19.000 0.007 0.000 0.800 148 A HN 0.497 nan 8.150 nan 0.000 0.453 149 A N -0.720 122.040 122.820 -0.100 0.000 2.168 149 A HA 0.041 4.365 4.320 0.007 0.000 0.215 149 A C 1.691 179.251 177.584 -0.041 0.000 1.152 149 A CA 1.572 53.556 52.037 -0.087 0.000 0.716 149 A CB -0.184 18.759 19.000 -0.094 0.000 0.794 149 A HN 0.586 nan 8.150 nan 0.000 0.465 150 E N -0.422 119.762 120.200 -0.026 0.000 2.364 150 E HA 0.079 4.434 4.350 0.007 0.000 0.203 150 E C 0.016 176.613 176.600 -0.006 0.000 0.888 150 E CA -0.270 56.122 56.400 -0.012 0.000 0.989 150 E CB 0.100 29.796 29.700 -0.006 0.000 0.985 150 E HN 0.400 nan 8.360 nan 0.000 0.499 151 N N 1.909 120.608 118.700 -0.001 0.000 2.444 151 N HA 0.155 4.899 4.740 0.007 0.000 0.255 151 N C -0.516 175.000 175.510 0.011 0.000 1.255 151 N CA 0.305 53.359 53.050 0.006 0.000 0.933 151 N CB 0.627 39.124 38.487 0.016 0.000 1.143 151 N HN -0.032 nan 8.380 nan 0.000 0.453 152 K N 1.135 121.542 120.400 0.011 0.000 2.426 152 K HA 0.489 4.814 4.320 0.007 0.000 0.254 152 K C -0.570 176.041 176.600 0.019 0.000 0.936 152 K CA -0.772 55.526 56.287 0.017 0.000 0.801 152 K CB 1.704 34.209 32.500 0.008 0.000 1.139 152 K HN 0.410 nan 8.250 nan 0.000 0.424 153 N N 1.469 120.188 118.700 0.031 0.000 3.308 153 N HA 0.401 5.145 4.740 0.007 0.000 0.276 153 N C -1.660 173.875 175.510 0.042 0.000 1.533 153 N CA -0.685 52.383 53.050 0.030 0.000 0.878 153 N CB 1.234 39.739 38.487 0.031 0.000 1.566 153 N HN 0.565 nan 8.380 nan 0.000 0.546 154 I N 1.423 122.017 120.570 0.039 0.000 2.499 154 I HA 0.266 4.441 4.170 0.007 0.000 0.296 154 I C 0.073 176.229 176.117 0.065 0.000 0.992 154 I CA -0.058 61.271 61.300 0.048 0.000 1.297 154 I CB 0.333 38.352 38.000 0.032 0.000 1.410 154 I HN 0.581 nan 8.210 nan 0.000 0.507 155 N N 5.357 124.111 118.700 0.091 0.000 2.829 155 N HA -0.156 4.588 4.740 0.007 0.000 0.250 155 N C -0.076 175.496 175.510 0.103 0.000 1.090 155 N CA 0.727 53.836 53.050 0.099 0.000 0.781 155 N CB -0.654 37.873 38.487 0.067 0.000 1.124 155 N HN 0.547 nan 8.380 nan 0.000 0.559 156 M N -0.648 119.025 119.600 0.122 0.000 2.416 156 M HA 0.108 4.592 4.480 0.007 0.000 0.337 156 M C 1.897 178.293 176.300 0.161 0.000 1.074 156 M CA 0.519 55.904 55.300 0.140 0.000 0.968 156 M CB -0.563 32.114 32.600 0.128 0.000 1.472 156 M HN 0.200 nan 8.290 nan 0.000 0.539 157 T N -0.689 113.982 114.554 0.195 0.000 2.624 157 T HA -0.176 4.178 4.350 0.007 0.000 0.268 157 T C 1.978 176.825 174.700 0.245 0.000 1.041 157 T CA 2.456 64.710 62.100 0.256 0.000 1.159 157 T CB -0.608 68.474 68.868 0.357 0.000 0.863 157 T HN 0.418 nan 8.240 nan 0.000 0.434 158 S N 0.779 116.587 115.700 0.179 0.000 2.345 158 S HA -0.086 4.388 4.470 0.007 0.000 0.219 158 S C 1.972 176.508 174.600 -0.107 0.000 1.031 158 S CA 0.887 59.039 58.200 -0.080 0.000 0.984 158 S CB -1.165 61.974 63.200 -0.103 0.000 0.874 158 S HN 0.516 nan 8.310 nan 0.000 0.451 159 Y N 2.980 123.205 120.300 -0.125 0.000 2.089 159 Y HA 0.002 4.557 4.550 0.008 0.000 0.282 159 Y C 2.827 178.645 175.900 -0.137 0.000 1.139 159 Y CA 1.051 59.067 58.100 -0.141 0.000 1.123 159 Y CB -1.199 37.215 38.460 -0.077 0.000 0.980 159 Y HN 0.321 nan 8.280 nan 0.000 0.493 160 A N -0.470 122.314 122.820 -0.059 0.000 1.902 160 A HA -0.213 4.111 4.320 0.007 0.000 0.217 160 A C 2.475 179.976 177.584 -0.139 0.000 1.181 160 A CA 2.531 54.493 52.037 -0.124 0.000 0.623 160 A CB -1.357 17.648 19.000 0.008 0.000 0.818 160 A HN 0.605 nan 8.150 nan 0.000 0.443 161 S N 0.464 116.123 115.700 -0.068 0.000 2.383 161 S HA -0.171 4.303 4.470 0.007 0.000 0.227 161 S C 2.142 176.628 174.600 -0.191 0.000 1.026 161 S CA 1.682 59.875 58.200 -0.010 0.000 0.981 161 S CB -0.941 62.384 63.200 0.209 0.000 0.818 161 S HN 0.904 nan 8.310 nan 0.000 0.472 162 S N 2.421 117.805 115.700 -0.526 0.000 2.368 162 S HA 0.010 4.484 4.470 0.007 0.000 0.224 162 S C 1.834 176.133 174.600 -0.502 0.000 1.029 162 S CA 0.640 58.298 58.200 -0.904 0.000 0.988 162 S CB -0.463 62.036 63.200 -1.168 0.000 0.838 162 S HN 0.341 nan 8.310 nan 0.000 0.462 163 K N 1.786 121.917 120.400 -0.448 0.000 2.288 163 K HA 0.259 4.583 4.320 0.007 0.000 0.201 163 K C 2.322 178.806 176.600 -0.194 0.000 1.048 163 K CA 1.029 57.108 56.287 -0.348 0.000 0.956 163 K CB -0.800 31.415 32.500 -0.476 0.000 0.746 163 K HN 0.532 nan 8.250 nan 0.000 0.461 164 A N 1.296 124.021 122.820 -0.159 0.000 1.929 164 A HA 0.031 4.355 4.320 0.007 0.000 0.216 164 A C 2.380 179.963 177.584 -0.001 0.000 1.176 164 A CA 1.560 53.561 52.037 -0.060 0.000 0.628 164 A CB -0.393 18.581 19.000 -0.043 0.000 0.816 164 A HN 0.247 nan 8.150 nan 0.000 0.444 165 A N 0.025 122.828 122.820 -0.027 0.000 1.930 165 A HA 0.190 4.514 4.320 0.007 0.000 0.217 165 A C 2.472 180.096 177.584 0.067 0.000 1.175 165 A CA 1.930 53.989 52.037 0.037 0.000 0.627 165 A CB -0.936 18.075 19.000 0.017 0.000 0.815 165 A HN 0.975 nan 8.150 nan 0.000 0.443 166 A N -0.508 122.325 122.820 0.021 0.000 1.877 166 A HA -0.080 4.245 4.320 0.007 0.000 0.216 166 A C 2.446 180.120 177.584 0.151 0.000 1.186 166 A CA 2.113 54.228 52.037 0.130 0.000 0.620 166 A CB -0.856 18.151 19.000 0.012 0.000 0.822 166 A HN 0.448 nan 8.150 nan 0.000 0.443 167 S N -1.486 114.253 115.700 0.066 0.000 2.383 167 S HA -0.136 4.338 4.470 0.007 0.000 0.227 167 S C 1.928 176.611 174.600 0.137 0.000 1.026 167 S CA 1.491 59.737 58.200 0.076 0.000 0.981 167 S CB -0.427 62.798 63.200 0.041 0.000 0.818 167 S HN 0.800 nan 8.310 nan 0.000 0.472 168 H N 0.986 120.088 119.070 0.053 0.000 2.470 168 H HA 0.250 4.810 4.556 0.007 0.000 0.289 168 H C 1.886 177.265 175.328 0.085 0.000 1.033 168 H CA 0.695 56.777 56.048 0.057 0.000 1.331 168 H CB -0.262 29.520 29.762 0.033 0.000 1.414 168 H HN 0.205 nan 8.280 nan 0.000 0.545 169 L N -0.517 120.760 121.223 0.090 0.000 2.042 169 L HA -0.191 4.154 4.340 0.007 0.000 0.210 169 L C 2.031 178.957 176.870 0.094 0.000 1.076 169 L CA 1.188 56.072 54.840 0.073 0.000 0.749 169 L CB -0.317 41.832 42.059 0.150 0.000 0.893 169 L HN 0.219 nan 8.230 nan 0.000 0.432 170 V N 0.209 120.226 119.914 0.172 0.000 2.252 170 V HA -0.351 3.773 4.120 0.007 0.000 0.249 170 V C 2.601 178.738 176.094 0.070 0.000 1.056 170 V CA 2.088 64.488 62.300 0.166 0.000 1.022 170 V CB -0.702 31.203 31.823 0.137 0.000 0.641 170 V HN 0.506 nan 8.190 nan 0.000 0.445 171 R N 0.211 120.705 120.500 -0.010 0.000 2.127 171 R HA -0.134 4.210 4.340 0.007 0.000 0.238 171 R C 1.992 178.328 176.300 0.060 0.000 1.134 171 R CA 1.556 57.646 56.100 -0.016 0.000 0.975 171 R CB -0.471 29.755 30.300 -0.123 0.000 0.865 171 R HN 0.617 nan 8.270 nan 0.000 0.447 172 N N 0.230 118.905 118.700 -0.041 0.000 2.402 172 N HA 0.025 4.770 4.740 0.007 0.000 0.174 172 N C 1.793 177.398 175.510 0.159 0.000 1.027 172 N CA 0.568 53.641 53.050 0.038 0.000 0.891 172 N CB 0.087 38.505 38.487 -0.114 0.000 1.016 172 N HN 0.159 nan 8.380 nan 0.000 0.439 173 M N 1.133 120.806 119.600 0.121 0.000 2.213 173 M HA -0.054 4.431 4.480 0.007 0.000 0.263 173 M C 2.161 178.532 176.300 0.118 0.000 1.062 173 M CA 0.902 56.280 55.300 0.130 0.000 1.105 173 M CB -0.089 32.584 32.600 0.122 0.000 1.385 173 M HN 0.104 nan 8.290 nan 0.000 0.417 174 A N -0.200 122.680 122.820 0.101 0.000 2.032 174 A HA -0.204 4.120 4.320 0.007 0.000 0.221 174 A C 1.711 179.241 177.584 -0.090 0.000 1.165 174 A CA 1.655 53.685 52.037 -0.012 0.000 0.645 174 A CB -0.905 18.050 19.000 -0.075 0.000 0.807 174 A HN 0.467 nan 8.150 nan 0.000 0.453 175 F N -0.042 119.897 119.950 -0.018 0.000 2.147 175 F HA -0.012 4.518 4.527 0.005 0.000 0.291 175 F C 2.044 177.844 175.800 -0.000 0.000 1.093 175 F CA 1.689 59.682 58.000 -0.013 0.000 1.263 175 F CB -0.608 38.383 39.000 -0.014 0.000 1.036 175 F HN 0.224 nan 8.300 nan 0.000 0.481 176 D N 0.248 120.772 120.400 0.206 0.000 2.144 176 D HA -0.155 4.490 4.640 0.007 0.000 0.199 176 D C 2.120 178.460 176.300 0.067 0.000 0.984 176 D CA 1.176 55.249 54.000 0.121 0.000 0.834 176 D CB -0.224 40.644 40.800 0.114 0.000 0.955 176 D HN 0.213 nan 8.370 nan 0.000 0.465 177 L N 0.038 121.290 121.223 0.049 0.000 2.341 177 L HA 0.154 4.499 4.340 0.007 0.000 0.214 177 L C 2.485 179.351 176.870 -0.006 0.000 1.115 177 L CA 0.538 55.388 54.840 0.016 0.000 0.820 177 L CB -0.467 41.599 42.059 0.012 0.000 0.944 177 L HN 0.119 nan 8.230 nan 0.000 0.452 178 G N 0.371 109.155 108.800 -0.027 0.000 2.450 178 G HA2 -0.229 3.735 3.960 0.007 0.000 0.220 178 G HA3 -0.229 3.735 3.960 0.007 0.000 0.220 178 G C 1.373 176.258 174.900 -0.025 0.000 1.130 178 G CA 0.449 45.514 45.100 -0.059 0.000 0.760 178 G HN 0.439 nan 8.290 nan 0.000 0.557 179 E N 0.466 120.665 120.200 -0.002 0.000 2.110 179 E HA -0.082 4.273 4.350 0.007 0.000 0.193 179 E C 1.751 178.354 176.600 0.005 0.000 0.988 179 E CA 0.733 57.139 56.400 0.010 0.000 0.804 179 E CB 0.011 29.725 29.700 0.024 0.000 0.745 179 E HN 0.248 nan 8.360 nan 0.000 0.458 180 K N 0.763 121.164 120.400 0.002 0.000 2.505 180 K HA 0.016 4.340 4.320 0.007 0.000 0.192 180 K C 0.244 176.841 176.600 -0.005 0.000 1.025 180 K CA -0.005 56.281 56.287 -0.002 0.000 1.086 180 K CB -0.367 32.130 32.500 -0.005 0.000 0.840 180 K HN 0.189 nan 8.250 nan 0.000 0.514 181 N N 0.970 119.667 118.700 -0.006 0.000 2.754 181 N HA -0.188 4.556 4.740 0.007 0.000 0.248 181 N C -1.038 174.466 175.510 -0.011 0.000 1.093 181 N CA 0.178 53.224 53.050 -0.006 0.000 0.699 181 N CB -0.795 37.691 38.487 -0.001 0.000 1.016 181 N HN 0.234 nan 8.380 nan 0.000 0.552 182 I N 1.154 121.715 120.570 -0.015 0.000 2.412 182 I HA 0.353 4.527 4.170 0.007 0.000 0.296 182 I C 0.512 176.615 176.117 -0.023 0.000 0.987 182 I CA -0.616 60.676 61.300 -0.014 0.000 1.180 182 I CB 1.671 39.666 38.000 -0.007 0.000 1.340 182 I HN -0.007 nan 8.210 nan 0.000 0.455 183 R N 4.403 124.890 120.500 -0.021 0.000 2.460 183 R HA 0.725 5.070 4.340 0.007 0.000 0.303 183 R C -1.308 174.988 176.300 -0.007 0.000 0.968 183 R CA -0.713 55.367 56.100 -0.034 0.000 0.889 183 R CB 2.189 32.464 30.300 -0.043 0.000 1.123 183 R HN 0.357 nan 8.270 nan 0.000 0.455 184 V N 2.121 122.032 119.914 -0.004 0.000 2.531 184 V HA 0.495 4.620 4.120 0.007 0.000 0.301 184 V C -0.549 175.561 176.094 0.027 0.000 1.034 184 V CA -0.956 61.370 62.300 0.043 0.000 0.865 184 V CB 1.817 33.695 31.823 0.092 0.000 0.995 184 V HN 0.849 nan 8.190 nan 0.000 0.424 185 N N 1.241 119.958 118.700 0.028 0.000 2.732 185 N HA 0.864 5.608 4.740 0.007 0.000 0.259 185 N C -0.468 175.039 175.510 -0.004 0.000 1.402 185 N CA -0.483 52.575 53.050 0.013 0.000 0.829 185 N CB 2.447 40.940 38.487 0.009 0.000 1.495 185 N HN 0.997 nan 8.380 nan 0.000 0.511 186 G N -0.186 108.609 108.800 -0.009 0.000 2.660 186 G HA2 0.732 4.696 3.960 0.007 0.000 0.294 186 G HA3 0.732 4.696 3.960 0.007 0.000 0.294 186 G C -1.556 173.333 174.900 -0.017 0.000 1.369 186 G CA -0.391 44.681 45.100 -0.046 0.000 0.912 186 G HN 0.408 nan 8.290 nan 0.000 0.479 187 I N 0.684 121.236 120.570 -0.029 0.000 2.465 187 I HA 0.548 4.722 4.170 0.007 0.000 0.291 187 I C 0.126 176.229 176.117 -0.023 0.000 1.014 187 I CA -1.017 60.279 61.300 -0.006 0.000 1.093 187 I CB 2.353 40.356 38.000 0.006 0.000 1.267 187 I HN 0.573 nan 8.210 nan 0.000 0.431 188 A N 8.661 131.474 122.820 -0.011 0.000 2.511 188 A HA 0.622 4.947 4.320 0.007 0.000 0.340 188 A C -2.582 175.001 177.584 -0.002 0.000 1.396 188 A CA -1.501 50.527 52.037 -0.016 0.000 0.887 188 A CB -0.156 18.835 19.000 -0.015 0.000 1.145 188 A HN 0.312 nan 8.150 nan 0.000 0.497 189 P HA 0.335 nan 4.420 nan 0.000 0.277 189 P C 0.582 177.894 177.300 0.020 0.000 1.240 189 P CA 0.230 63.337 63.100 0.011 0.000 0.798 189 P CB 1.563 33.268 31.700 0.009 0.000 0.979 190 G N 0.504 109.317 108.800 0.021 0.000 2.773 190 G HA2 0.454 4.418 3.960 0.007 0.000 0.186 190 G HA3 0.454 4.418 3.960 0.007 0.000 0.186 190 G C -0.421 174.495 174.900 0.026 0.000 1.411 190 G CA -0.483 44.633 45.100 0.027 0.000 1.054 190 G HN 0.549 nan 8.290 nan 0.000 0.579 191 A N 0.317 123.152 122.820 0.025 0.000 2.639 191 A HA 0.407 4.732 4.320 0.007 0.000 0.295 191 A C 0.030 177.622 177.584 0.013 0.000 1.443 191 A CA -0.002 52.046 52.037 0.019 0.000 1.117 191 A CB -0.862 18.149 19.000 0.019 0.000 1.098 191 A HN 0.294 nan 8.150 nan 0.000 0.552 192 I N 3.001 123.577 120.570 0.011 0.000 2.342 192 I HA 0.086 4.261 4.170 0.007 0.000 0.291 192 I C 0.276 176.394 176.117 0.002 0.000 1.010 192 I CA -0.968 60.336 61.300 0.007 0.000 1.308 192 I CB 1.118 39.122 38.000 0.006 0.000 1.400 192 I HN 0.395 nan 8.210 nan 0.000 0.488 193 L N 7.784 129.007 121.223 0.002 0.000 2.574 193 L HA 0.154 4.498 4.340 0.007 0.000 0.281 193 L C 0.215 177.083 176.870 -0.003 0.000 1.212 193 L CA 0.954 55.793 54.840 -0.001 0.000 1.082 193 L CB -0.963 41.096 42.059 -0.000 0.000 1.362 193 L HN 0.660 nan 8.230 nan 0.000 0.451 194 T N 1.443 115.993 114.554 -0.007 0.000 2.901 194 T HA 0.259 4.613 4.350 0.007 0.000 0.293 194 T C 0.768 175.460 174.700 -0.013 0.000 1.084 194 T CA -0.638 61.457 62.100 -0.009 0.000 1.008 194 T CB 1.615 70.477 68.868 -0.010 0.000 1.170 194 T HN 0.349 nan 8.240 nan 0.000 0.509 195 D N 0.957 121.348 120.400 -0.015 0.000 2.149 195 D HA -0.124 4.520 4.640 0.007 0.000 0.198 195 D C 2.168 178.455 176.300 -0.023 0.000 0.990 195 D CA 1.219 55.208 54.000 -0.018 0.000 0.839 195 D CB -0.064 40.725 40.800 -0.018 0.000 0.948 195 D HN 0.582 nan 8.370 nan 0.000 0.460 196 A N 1.187 123.992 122.820 -0.025 0.000 1.908 196 A HA -0.182 4.143 4.320 0.007 0.000 0.218 196 A C 2.202 179.762 177.584 -0.040 0.000 1.181 196 A CA 1.072 53.088 52.037 -0.036 0.000 0.627 196 A CB -0.680 18.299 19.000 -0.035 0.000 0.818 196 A HN 0.216 nan 8.150 nan 0.000 0.445 197 L N -0.576 120.630 121.223 -0.029 0.000 2.056 197 L HA -0.048 4.296 4.340 0.007 0.000 0.207 197 L C 2.172 179.027 176.870 -0.024 0.000 1.078 197 L CA 2.255 57.079 54.840 -0.026 0.000 0.749 197 L CB -0.500 41.550 42.059 -0.014 0.000 0.901 197 L HN 0.282 nan 8.230 nan 0.000 0.433 198 K N -0.449 119.939 120.400 -0.020 0.000 2.152 198 K HA -0.151 4.174 4.320 0.007 0.000 0.206 198 K C 2.249 178.836 176.600 -0.021 0.000 1.048 198 K CA 1.486 57.762 56.287 -0.018 0.000 0.933 198 K CB -0.360 32.131 32.500 -0.015 0.000 0.721 198 K HN 0.599 nan 8.250 nan 0.000 0.447 199 S N -0.386 115.298 115.700 -0.026 0.000 2.423 199 S HA -0.079 4.395 4.470 0.007 0.000 0.231 199 S C 1.822 176.404 174.600 -0.030 0.000 1.014 199 S CA 1.056 59.240 58.200 -0.028 0.000 0.965 199 S CB 0.093 63.273 63.200 -0.033 0.000 0.785 199 S HN 0.102 nan 8.310 nan 0.000 0.495 200 V N 0.164 120.057 119.914 -0.036 0.000 3.528 200 V HA 0.528 4.653 4.120 0.007 0.000 0.294 200 V C 0.111 176.190 176.094 -0.024 0.000 1.404 200 V CA -0.400 61.879 62.300 -0.036 0.000 1.065 200 V CB 0.181 31.970 31.823 -0.057 0.000 0.904 200 V HN 0.604 nan 8.190 nan 0.000 0.435 201 I N 0.312 120.871 120.570 -0.019 0.000 2.359 201 I HA 0.432 4.606 4.170 0.007 0.000 0.294 201 I C 0.150 176.263 176.117 -0.008 0.000 0.987 201 I CA 0.109 61.403 61.300 -0.011 0.000 1.225 201 I CB 1.902 39.896 38.000 -0.009 0.000 1.366 201 I HN 0.078 nan 8.210 nan 0.000 0.466 202 T N 7.693 122.244 114.554 -0.004 0.000 2.945 202 T HA 0.448 4.802 4.350 0.007 0.000 0.286 202 T C -1.597 173.102 174.700 -0.002 0.000 1.025 202 T CA -1.958 60.140 62.100 -0.003 0.000 1.039 202 T CB 1.664 70.532 68.868 -0.001 0.000 1.068 202 T HN 0.470 nan 8.240 nan 0.000 0.497 203 P HA -0.133 nan 4.420 nan 0.000 0.217 203 P C 0.554 177.852 177.300 -0.003 0.000 1.148 203 P CA 1.415 64.513 63.100 -0.003 0.000 0.828 203 P CB 0.316 32.013 31.700 -0.004 0.000 0.783 204 E N -0.120 120.080 120.200 -0.000 0.000 2.112 204 E HA -0.033 4.322 4.350 0.007 0.000 0.190 204 E C 2.326 178.929 176.600 0.006 0.000 0.979 204 E CA 0.616 57.017 56.400 0.001 0.000 0.814 204 E CB -0.883 28.820 29.700 0.004 0.000 0.762 204 E HN 0.245 nan 8.360 nan 0.000 0.460 205 I N 1.408 121.983 120.570 0.009 0.000 2.163 205 I HA -0.285 3.889 4.170 0.007 0.000 0.243 205 I C 2.665 178.792 176.117 0.016 0.000 1.085 205 I CA 1.334 62.644 61.300 0.017 0.000 1.347 205 I CB -0.256 37.752 38.000 0.013 0.000 1.044 205 I HN 0.193 nan 8.210 nan 0.000 0.408 206 E N 0.683 120.886 120.200 0.006 0.000 2.049 206 E HA -0.295 4.060 4.350 0.007 0.000 0.198 206 E C 2.209 178.806 176.600 -0.005 0.000 1.007 206 E CA 1.548 57.949 56.400 0.002 0.000 0.809 206 E CB -0.033 29.665 29.700 -0.003 0.000 0.749 206 E HN 0.392 nan 8.360 nan 0.000 0.450 207 Q N 0.757 120.550 119.800 -0.012 0.000 2.096 207 Q HA -0.181 4.163 4.340 0.007 0.000 0.204 207 Q C 2.124 178.094 176.000 -0.051 0.000 0.982 207 Q CA 1.395 57.181 55.803 -0.029 0.000 0.850 207 Q CB -0.423 28.300 28.738 -0.026 0.000 0.901 207 Q HN 0.276 nan 8.270 nan 0.000 0.422 208 K N 0.055 120.441 120.400 -0.023 0.000 2.063 208 K HA -0.142 4.183 4.320 0.007 0.000 0.208 208 K C 2.129 178.727 176.600 -0.004 0.000 1.048 208 K CA 1.310 57.588 56.287 -0.015 0.000 0.928 208 K CB -0.107 32.440 32.500 0.077 0.000 0.713 208 K HN 0.178 nan 8.250 nan 0.000 0.442 209 M N 0.937 120.562 119.600 0.041 0.000 2.065 209 M HA -0.216 4.268 4.480 0.007 0.000 0.259 209 M C 2.371 178.678 176.300 0.012 0.000 1.071 209 M CA 1.715 57.053 55.300 0.062 0.000 1.109 209 M CB -0.471 32.153 32.600 0.040 0.000 1.313 209 M HN 0.151 nan 8.290 nan 0.000 0.408 210 L N 0.273 121.480 121.223 -0.026 0.000 2.127 210 L HA -0.240 4.104 4.340 0.007 0.000 0.211 210 L C 2.632 179.448 176.870 -0.090 0.000 1.089 210 L CA 1.438 56.253 54.840 -0.041 0.000 0.757 210 L CB -0.752 41.284 42.059 -0.038 0.000 0.899 210 L HN 0.524 nan 8.230 nan 0.000 0.434 211 Q N -1.594 118.089 119.800 -0.195 0.000 2.482 211 Q HA -0.110 4.234 4.340 0.007 0.000 0.209 211 Q C 0.722 176.470 176.000 -0.421 0.000 0.961 211 Q CA 0.778 56.399 55.803 -0.304 0.000 0.945 211 Q CB 0.033 28.565 28.738 -0.344 0.000 1.012 211 Q HN 0.556 nan 8.270 nan 0.000 0.515 212 H N 0.162 119.234 119.070 0.003 0.000 2.674 212 H HA 0.264 4.824 4.556 0.007 0.000 0.274 212 H C -0.373 174.957 175.328 0.004 0.000 1.121 212 H CA -0.047 56.003 56.048 0.004 0.000 1.132 212 H CB 1.136 30.901 29.762 0.005 0.000 1.606 212 H HN 0.076 nan 8.280 nan 0.000 0.558 213 T N 2.832 117.424 114.554 0.063 0.000 2.821 213 T HA 0.171 4.525 4.350 0.007 0.000 0.307 213 T C -1.691 173.022 174.700 0.022 0.000 1.034 213 T CA -1.332 60.793 62.100 0.043 0.000 0.953 213 T CB 2.413 71.297 68.868 0.027 0.000 0.968 213 T HN -0.006 nan 8.240 nan 0.000 0.462 214 P HA -0.036 nan 4.420 nan 0.000 0.215 214 P C 0.369 177.673 177.300 0.007 0.000 1.157 214 P CA 0.779 63.888 63.100 0.015 0.000 0.874 214 P CB 0.099 31.809 31.700 0.017 0.000 0.790 215 I N 0.434 121.008 120.570 0.007 0.000 2.243 215 I HA 0.090 4.264 4.170 0.007 0.000 0.297 215 I C 0.841 176.959 176.117 0.001 0.000 1.161 215 I CA -0.649 60.652 61.300 0.003 0.000 1.298 215 I CB -1.073 36.929 38.000 0.003 0.000 1.475 215 I HN -0.080 nan 8.210 nan 0.000 0.561 216 R N 7.195 127.693 120.500 -0.003 0.000 3.072 216 R HA 0.028 4.373 4.340 0.007 0.000 0.220 216 R C 0.030 176.326 176.300 -0.006 0.000 1.627 216 R CA 0.268 56.363 56.100 -0.008 0.000 1.079 216 R CB -0.249 30.042 30.300 -0.014 0.000 1.217 216 R HN 0.684 nan 8.270 nan 0.000 0.615 217 R N 0.772 121.270 120.500 -0.003 0.000 2.709 217 R HA 0.206 4.550 4.340 0.007 0.000 0.270 217 R C -2.002 174.300 176.300 0.002 0.000 1.038 217 R CA -1.030 55.069 56.100 -0.001 0.000 0.872 217 R CB 0.453 30.753 30.300 -0.001 0.000 1.259 217 R HN 0.061 nan 8.270 nan 0.000 0.473 218 L N 1.364 122.589 121.223 0.002 0.000 2.357 218 L HA 0.575 4.919 4.340 0.007 0.000 0.273 218 L C 0.658 177.531 176.870 0.006 0.000 1.080 218 L CA 0.509 55.352 54.840 0.005 0.000 0.803 218 L CB 1.574 43.634 42.059 0.003 0.000 1.174 218 L HN 0.870 nan 8.230 nan 0.000 0.443 219 G N 2.192 110.997 108.800 0.008 0.000 2.483 219 G HA2 0.384 4.348 3.960 0.007 0.000 0.248 219 G HA3 0.384 4.348 3.960 0.007 0.000 0.248 219 G C -0.579 174.326 174.900 0.007 0.000 1.248 219 G CA -0.407 44.698 45.100 0.008 0.000 0.838 219 G HN 0.473 nan 8.290 nan 0.000 0.566 220 Q N 1.471 121.275 119.800 0.008 0.000 2.306 220 Q HA 0.272 4.616 4.340 0.007 0.000 0.265 220 Q C -1.777 174.229 176.000 0.009 0.000 1.022 220 Q CA -2.165 53.643 55.803 0.008 0.000 0.853 220 Q CB 2.026 30.769 28.738 0.009 0.000 1.327 220 Q HN 0.188 nan 8.270 nan 0.000 0.449 221 P HA -0.225 nan 4.420 nan 0.000 0.217 221 P C 1.139 178.445 177.300 0.010 0.000 1.148 221 P CA 1.400 64.502 63.100 0.004 0.000 0.834 221 P CB 0.505 32.205 31.700 0.001 0.000 0.783 222 Q N -0.140 119.670 119.800 0.017 0.000 2.181 222 Q HA -0.186 4.158 4.340 0.007 0.000 0.205 222 Q C 1.621 177.641 176.000 0.034 0.000 0.980 222 Q CA 1.661 57.480 55.803 0.027 0.000 0.862 222 Q CB -1.023 27.732 28.738 0.029 0.000 0.905 222 Q HN 0.232 nan 8.270 nan 0.000 0.429 223 D N -0.402 120.013 120.400 0.026 0.000 2.123 223 D HA -0.157 4.487 4.640 0.007 0.000 0.196 223 D C 1.626 177.947 176.300 0.035 0.000 0.992 223 D CA 1.123 55.139 54.000 0.027 0.000 0.833 223 D CB -0.016 40.795 40.800 0.018 0.000 0.954 223 D HN 0.315 nan 8.370 nan 0.000 0.455 224 I N 1.113 121.699 120.570 0.027 0.000 2.353 224 I HA -0.107 4.068 4.170 0.007 0.000 0.248 224 I C 2.529 178.671 176.117 0.042 0.000 1.119 224 I CA 0.458 61.774 61.300 0.027 0.000 1.417 224 I CB -1.396 36.607 38.000 0.005 0.000 1.078 224 I HN -0.141 nan 8.210 nan 0.000 0.421 225 A N 1.381 124.224 122.820 0.038 0.000 1.933 225 A HA -0.194 4.130 4.320 0.007 0.000 0.218 225 A C 2.088 179.759 177.584 0.145 0.000 1.175 225 A CA 1.669 53.744 52.037 0.064 0.000 0.628 225 A CB -0.657 18.371 19.000 0.046 0.000 0.814 225 A HN 0.389 nan 8.150 nan 0.000 0.444 226 N N 0.487 119.255 118.700 0.114 0.000 2.166 226 N HA -0.078 4.666 4.740 0.007 0.000 0.186 226 N C 1.802 177.411 175.510 0.166 0.000 1.019 226 N CA 1.571 54.699 53.050 0.130 0.000 0.856 226 N CB -0.524 38.013 38.487 0.084 0.000 0.993 226 N HN 0.474 nan 8.380 nan 0.000 0.426 227 A N 0.620 123.527 122.820 0.144 0.000 1.929 227 A HA 0.181 4.505 4.320 0.007 0.000 0.216 227 A C 2.302 180.022 177.584 0.228 0.000 1.176 227 A CA 1.517 53.660 52.037 0.177 0.000 0.628 227 A CB -0.659 18.409 19.000 0.113 0.000 0.816 227 A HN 0.283 nan 8.150 nan 0.000 0.444 228 A N -0.343 122.599 122.820 0.203 0.000 1.933 228 A HA -0.017 4.307 4.320 0.007 0.000 0.218 228 A C 2.097 179.908 177.584 0.378 0.000 1.175 228 A CA 1.670 53.859 52.037 0.253 0.000 0.628 228 A CB -0.592 18.512 19.000 0.173 0.000 0.814 228 A HN 0.608 nan 8.150 nan 0.000 0.444 229 L N -1.337 120.125 121.223 0.398 0.000 1.989 229 L HA -0.121 4.223 4.340 0.007 0.000 0.211 229 L C 2.211 179.132 176.870 0.085 0.000 1.071 229 L CA 2.438 57.390 54.840 0.187 0.000 0.749 229 L CB -0.872 41.291 42.059 0.173 0.000 0.890 229 L HN 0.451 nan 8.230 nan 0.000 0.431 230 F N -0.318 119.663 119.950 0.051 0.000 2.075 230 F HA -0.219 4.312 4.527 0.007 0.000 0.297 230 F C 2.105 177.922 175.800 0.028 0.000 1.113 230 F CA 1.876 59.895 58.000 0.030 0.000 1.218 230 F CB -0.460 38.566 39.000 0.043 0.000 0.984 230 F HN 0.054 nan 8.300 nan 0.000 0.472 231 L N -0.635 120.560 121.223 -0.047 0.000 2.131 231 L HA -0.267 4.077 4.340 0.007 0.000 0.210 231 L C 2.209 178.978 176.870 -0.169 0.000 1.092 231 L CA 1.072 55.816 54.840 -0.160 0.000 0.759 231 L CB -0.755 41.333 42.059 0.047 0.000 0.903 231 L HN 0.289 nan 8.230 nan 0.000 0.435 232 C N -0.955 118.292 119.300 -0.088 0.000 2.697 232 C HA 0.101 4.565 4.460 0.007 0.000 0.267 232 C C 1.714 176.589 174.990 -0.191 0.000 1.278 232 C CA -0.351 58.608 59.018 -0.098 0.000 1.708 232 C CB -1.152 26.580 27.740 -0.014 0.000 1.860 232 C HN 0.526 nan 8.230 nan 0.000 0.589 233 S N 1.295 116.850 115.700 -0.242 0.000 2.672 233 S HA 0.343 4.817 4.470 0.007 0.000 0.276 233 S C -2.024 172.450 174.600 -0.210 0.000 1.207 233 S CA -0.725 57.342 58.200 -0.222 0.000 1.002 233 S CB 0.952 64.041 63.200 -0.185 0.000 0.998 233 S HN 0.002 nan 8.310 nan 0.000 0.542 234 P HA 0.134 nan 4.420 nan 0.000 0.234 234 P C 1.017 178.247 177.300 -0.116 0.000 1.167 234 P CA 0.954 63.983 63.100 -0.118 0.000 0.763 234 P CB -0.172 31.473 31.700 -0.093 0.000 0.835 235 A N -0.059 122.676 122.820 -0.142 0.000 2.119 235 A HA 0.176 4.500 4.320 0.007 0.000 0.217 235 A C 1.832 179.322 177.584 -0.156 0.000 1.153 235 A CA 1.272 53.264 52.037 -0.076 0.000 0.692 235 A CB -0.837 18.195 19.000 0.053 0.000 0.799 235 A HN 0.198 nan 8.150 nan 0.000 0.458 236 A N 0.240 122.826 122.820 -0.390 0.000 2.708 236 A HA 0.414 4.738 4.320 0.007 0.000 0.293 236 A C 1.600 179.097 177.584 -0.145 0.000 1.303 236 A CA 0.642 52.431 52.037 -0.414 0.000 0.949 236 A CB -0.740 17.735 19.000 -0.876 0.000 1.121 236 A HN 0.693 nan 8.150 nan 0.000 0.542 237 S N -2.029 113.640 115.700 -0.051 0.000 2.493 237 S HA -0.156 4.318 4.470 0.007 0.000 0.243 237 S C 0.884 175.585 174.600 0.169 0.000 0.991 237 S CA 0.895 59.110 58.200 0.025 0.000 0.957 237 S CB -0.376 62.834 63.200 0.017 0.000 0.756 237 S HN 0.736 nan 8.310 nan 0.000 0.521 238 W N 1.664 122.927 121.300 -0.062 0.000 2.818 238 W HA 0.522 5.185 4.660 0.005 0.000 0.403 238 W C -0.986 175.513 176.519 -0.034 0.000 0.991 238 W CA -1.076 56.243 57.345 -0.043 0.000 1.925 238 W CB 0.470 29.916 29.460 -0.024 0.000 1.166 238 W HN -0.080 nan 8.180 nan 0.000 0.605 239 V N 2.488 122.402 119.914 -0.000 0.000 2.333 239 V HA 0.534 4.658 4.120 0.007 0.000 0.274 239 V C 0.072 176.099 176.094 -0.112 0.000 1.028 239 V CA -0.365 61.894 62.300 -0.068 0.000 0.851 239 V CB 0.963 32.780 31.823 -0.010 0.000 1.000 239 V HN -0.061 nan 8.190 nan 0.000 0.456 240 S N 3.074 118.674 115.700 -0.167 0.000 2.541 240 S HA 0.680 5.154 4.470 0.007 0.000 0.271 240 S C 0.507 175.030 174.600 -0.129 0.000 1.133 240 S CA 0.360 58.474 58.200 -0.143 0.000 0.876 240 S CB 1.715 64.802 63.200 -0.188 0.000 1.105 240 S HN 1.806 nan 8.310 nan 0.000 0.470 241 G N 2.470 111.228 108.800 -0.070 0.000 2.176 241 G HA2 -0.169 3.795 3.960 0.007 0.000 0.252 241 G HA3 -0.169 3.795 3.960 0.007 0.000 0.252 241 G C -0.253 174.642 174.900 -0.008 0.000 1.024 241 G CA 0.290 45.371 45.100 -0.030 0.000 0.755 241 G HN 0.593 nan 8.290 nan 0.000 0.507 242 Q N -0.606 119.190 119.800 -0.006 0.000 2.248 242 Q HA 0.731 5.075 4.340 0.007 0.000 0.263 242 Q C 0.187 176.201 176.000 0.023 0.000 1.007 242 Q CA -0.703 55.108 55.803 0.012 0.000 0.877 242 Q CB 1.886 30.634 28.738 0.017 0.000 1.315 242 Q HN 0.287 nan 8.270 nan 0.000 0.454 243 I N 2.567 123.153 120.570 0.028 0.000 2.439 243 I HA 0.222 4.396 4.170 0.007 0.000 0.285 243 I C -0.714 175.419 176.117 0.028 0.000 1.021 243 I CA -0.845 60.468 61.300 0.022 0.000 1.091 243 I CB 1.339 39.350 38.000 0.018 0.000 1.242 243 I HN 0.400 nan 8.210 nan 0.000 0.439 244 L N 6.760 128.003 121.223 0.034 0.000 2.265 244 L HA 0.461 4.805 4.340 0.007 0.000 0.288 244 L C 0.193 177.079 176.870 0.026 0.000 1.058 244 L CA 0.434 55.298 54.840 0.041 0.000 0.809 244 L CB 1.209 43.308 42.059 0.067 0.000 1.179 244 L HN 0.527 nan 8.230 nan 0.000 0.429 245 T N 4.903 119.469 114.554 0.021 0.000 2.743 245 T HA 0.440 4.794 4.350 0.007 0.000 0.293 245 T C -0.344 174.365 174.700 0.016 0.000 0.945 245 T CA -0.302 61.807 62.100 0.015 0.000 1.030 245 T CB 0.878 69.753 68.868 0.012 0.000 0.912 245 T HN 0.343 nan 8.240 nan 0.000 0.483 246 V N 4.349 124.272 119.914 0.015 0.000 2.311 246 V HA 0.458 4.582 4.120 0.007 0.000 0.275 246 V C 0.574 176.677 176.094 0.015 0.000 1.022 246 V CA -0.478 61.831 62.300 0.015 0.000 0.830 246 V CB 0.867 32.701 31.823 0.018 0.000 1.012 246 V HN 1.090 nan 8.190 nan 0.000 0.452 247 S N 1.676 117.384 115.700 0.014 0.000 3.088 247 S HA 0.316 4.790 4.470 0.007 0.000 0.249 247 S C 1.077 175.687 174.600 0.018 0.000 0.877 247 S CA 0.295 58.506 58.200 0.017 0.000 1.184 247 S CB 0.433 63.644 63.200 0.019 0.000 1.170 247 S HN 1.656 nan 8.310 nan 0.000 0.603 248 G N 1.085 109.893 108.800 0.013 0.000 2.187 248 G HA2 0.055 4.019 3.960 0.007 0.000 0.261 248 G HA3 0.055 4.019 3.960 0.007 0.000 0.261 248 G C 1.388 176.297 174.900 0.015 0.000 1.000 248 G CA 0.727 45.835 45.100 0.012 0.000 0.718 248 G HN 2.103 nan 8.290 nan 0.000 0.519 249 G N -2.314 106.495 108.800 0.015 0.000 2.162 249 G HA2 0.187 4.152 3.960 0.007 0.000 0.260 249 G HA3 0.187 4.152 3.960 0.007 0.000 0.260 249 G C 1.301 176.216 174.900 0.024 0.000 0.976 249 G CA 1.114 46.224 45.100 0.016 0.000 0.655 249 G HN 2.137 nan 8.290 nan 0.000 0.533 250 G N -1.835 106.984 108.800 0.031 0.000 3.209 250 G HA2 0.799 4.763 3.960 0.007 0.000 0.236 250 G HA3 0.799 4.763 3.960 0.007 0.000 0.236 250 G C -0.952 173.973 174.900 0.041 0.000 1.329 250 G CA -0.016 45.111 45.100 0.045 0.000 1.015 250 G HN 1.011 nan 8.290 nan 0.000 0.571 251 V N -0.220 119.728 119.914 0.057 0.000 2.709 251 V HA 0.540 4.664 4.120 0.007 0.000 0.308 251 V C -1.068 175.066 176.094 0.066 0.000 1.062 251 V CA -0.604 61.720 62.300 0.040 0.000 0.901 251 V CB 1.737 33.562 31.823 0.003 0.000 1.003 251 V HN 0.693 nan 8.190 nan 0.000 0.425 252 Q N 2.800 122.631 119.800 0.051 0.000 2.303 252 Q HA 0.623 4.967 4.340 0.007 0.000 0.267 252 Q C -0.977 175.050 176.000 0.046 0.000 1.011 252 Q CA -0.215 55.623 55.803 0.059 0.000 0.740 252 Q CB 2.532 31.299 28.738 0.047 0.000 1.250 252 Q HN 0.773 nan 8.270 nan 0.000 0.458 253 E N 1.537 121.765 120.200 0.047 0.000 2.359 253 E HA 0.394 4.748 4.350 0.007 0.000 0.266 253 E C -0.023 176.598 176.600 0.035 0.000 0.920 253 E CA -0.570 55.852 56.400 0.036 0.000 0.788 253 E CB 1.726 31.440 29.700 0.024 0.000 1.279 253 E HN 0.393 nan 8.360 nan 0.000 0.438 254 L N 0.284 121.523 121.223 0.026 0.000 2.221 254 L HA 0.115 4.459 4.340 0.007 0.000 0.202 254 L C 0.550 177.433 176.870 0.021 0.000 1.074 254 L CA 0.557 55.408 54.840 0.019 0.000 0.795 254 L CB -0.339 41.725 42.059 0.008 0.000 0.960 254 L HN 0.398 nan 8.230 nan 0.000 0.458 255 N N 0.000 118.713 118.700 0.022 0.000 1.763 255 N HA 0.000 4.744 4.740 0.007 0.000 0.220 255 N CA 0.000 53.062 53.050 0.020 0.000 0.885 255 N CB 0.000 38.500 38.487 0.022 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667