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 1nlf_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PAVLERQRKS KGVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.467 177.584 -0.195 0.000 1.274 2 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 2 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 3 T N -0.304 114.085 114.554 -0.277 0.000 2.841 3 T HA 0.826 5.186 4.350 0.017 0.000 0.283 3 T C -0.708 173.775 174.700 -0.362 0.000 1.000 3 T CA -0.594 61.367 62.100 -0.231 0.000 0.977 3 T CB 1.202 70.009 68.868 -0.102 0.000 0.979 3 T HN 0.659 nan 8.240 nan 0.000 0.446 4 H N 1.218 120.284 119.070 -0.006 0.000 2.679 4 H HA 0.496 5.062 4.556 0.018 0.000 0.367 4 H C -0.270 175.048 175.328 -0.015 0.000 1.162 4 H CA -0.863 55.178 56.048 -0.012 0.000 1.181 4 H CB 2.021 31.774 29.762 -0.014 0.000 1.693 4 H HN 0.574 nan 8.280 nan 0.000 0.538 5 K N 2.052 122.520 120.400 0.113 0.000 2.118 5 K HA 0.325 4.656 4.320 0.017 0.000 0.267 5 K C -2.163 174.457 176.600 0.033 0.000 0.991 5 K CA -1.591 54.724 56.287 0.048 0.000 0.916 5 K CB 0.445 32.958 32.500 0.023 0.000 1.041 5 K HN 0.309 nan 8.250 nan 0.000 0.455 6 P HA -0.014 nan 4.420 nan 0.000 0.267 6 P C -0.462 176.820 177.300 -0.030 0.000 1.201 6 P CA -0.147 62.947 63.100 -0.010 0.000 0.775 6 P CB 0.366 32.057 31.700 -0.014 0.000 0.854 7 I N 2.317 122.855 120.570 -0.053 0.000 2.496 7 I HA 0.037 4.217 4.170 0.017 0.000 0.285 7 I C 0.905 176.967 176.117 -0.092 0.000 1.080 7 I CA -0.149 61.105 61.300 -0.077 0.000 1.404 7 I CB -0.214 37.725 38.000 -0.100 0.000 1.403 7 I HN 0.396 nan 8.210 nan 0.000 0.539 8 N N 7.145 125.789 118.700 -0.093 0.000 2.415 8 N HA 0.062 4.812 4.740 0.017 0.000 0.250 8 N C 1.018 176.426 175.510 -0.170 0.000 1.127 8 N CA -0.348 52.641 53.050 -0.101 0.000 0.945 8 N CB 0.723 39.167 38.487 -0.072 0.000 1.196 8 N HN 0.353 nan 8.380 nan 0.000 0.499 9 I N 2.976 123.412 120.570 -0.223 0.000 2.099 9 I HA -0.296 3.885 4.170 0.017 0.000 0.239 9 I C 2.082 177.884 176.117 -0.526 0.000 1.066 9 I CA 0.754 61.791 61.300 -0.437 0.000 1.324 9 I CB -0.871 36.894 38.000 -0.392 0.000 1.037 9 I HN 0.443 nan 8.210 nan 0.000 0.401 10 L N 0.848 121.931 121.223 -0.234 0.000 2.043 10 L HA -0.221 4.129 4.340 0.017 0.000 0.212 10 L C 2.592 179.449 176.870 -0.022 0.000 1.075 10 L CA 1.778 56.590 54.840 -0.047 0.000 0.752 10 L CB -0.936 41.133 42.059 0.016 0.000 0.891 10 L HN 0.326 nan 8.230 nan 0.000 0.432 11 E N -1.300 118.862 120.200 -0.064 0.000 2.106 11 E HA -0.181 4.179 4.350 0.017 0.000 0.192 11 E C 2.200 178.779 176.600 -0.035 0.000 0.984 11 E CA 1.002 57.383 56.400 -0.032 0.000 0.806 11 E CB -0.214 29.461 29.700 -0.041 0.000 0.750 11 E HN 0.535 nan 8.360 nan 0.000 0.458 12 A N 0.794 123.544 122.820 -0.116 0.000 1.933 12 A HA -0.146 4.184 4.320 0.017 0.000 0.218 12 A C 1.914 179.522 177.584 0.041 0.000 1.175 12 A CA 1.013 52.992 52.037 -0.096 0.000 0.628 12 A CB -0.742 18.135 19.000 -0.204 0.000 0.814 12 A HN 0.206 nan 8.150 nan 0.000 0.444 13 F N -0.284 119.660 119.950 -0.010 0.000 2.084 13 F HA -0.116 4.414 4.527 0.005 0.000 0.296 13 F C 2.903 178.699 175.800 -0.006 0.000 1.111 13 F CA 0.553 58.548 58.000 -0.007 0.000 1.224 13 F CB -0.128 38.869 39.000 -0.005 0.000 0.991 13 F HN 0.317 nan 8.300 nan 0.000 0.471 14 A N 0.185 123.127 122.820 0.203 0.000 1.872 14 A HA 0.221 4.551 4.320 0.017 0.000 0.214 14 A C 1.310 178.933 177.584 0.065 0.000 1.187 14 A CA 0.898 52.998 52.037 0.106 0.000 0.614 14 A CB -0.943 18.105 19.000 0.081 0.000 0.826 14 A HN 0.193 nan 8.150 nan 0.000 0.442 15 A N -0.440 122.410 122.820 0.050 0.000 2.316 15 A HA 0.634 4.964 4.320 0.017 0.000 0.284 15 A C 0.477 178.077 177.584 0.028 0.000 1.115 15 A CA 0.064 52.117 52.037 0.028 0.000 0.812 15 A CB 0.083 19.090 19.000 0.011 0.000 1.064 15 A HN 1.262 nan 8.150 nan 0.000 0.489 16 A N 3.491 126.323 122.820 0.019 0.000 2.409 16 A HA 0.565 4.895 4.320 0.017 0.000 0.267 16 A C -1.837 175.749 177.584 0.004 0.000 1.127 16 A CA -1.192 50.855 52.037 0.016 0.000 0.795 16 A CB -0.521 18.487 19.000 0.014 0.000 1.061 16 A HN 0.706 nan 8.150 nan 0.000 0.502 17 P HA 0.250 nan 4.420 nan 0.000 0.267 17 P C -2.590 174.694 177.300 -0.026 0.000 1.205 17 P CA -0.743 62.344 63.100 -0.021 0.000 0.765 17 P CB -0.206 31.477 31.700 -0.028 0.000 0.828 18 P HA 0.176 nan 4.420 nan 0.000 0.266 18 P C -2.219 175.053 177.300 -0.047 0.000 1.195 18 P CA -0.596 62.482 63.100 -0.037 0.000 0.768 18 P CB -1.030 30.643 31.700 -0.044 0.000 0.838 19 P HA 0.017 nan 4.420 nan 0.000 0.265 19 P C -0.437 176.813 177.300 -0.082 0.000 1.193 19 P CA -0.126 62.960 63.100 -0.022 0.000 0.765 19 P CB 0.229 31.938 31.700 0.014 0.000 0.823 20 L N 3.391 124.531 121.223 -0.138 0.000 2.525 20 L HA 0.006 4.356 4.340 0.017 0.000 0.278 20 L C 0.703 177.325 176.870 -0.414 0.000 1.218 20 L CA 0.731 55.361 54.840 -0.350 0.000 0.878 20 L CB -0.447 41.287 42.059 -0.542 0.000 1.127 20 L HN 0.373 nan 8.230 nan 0.000 0.492 21 D N 2.863 123.028 120.400 -0.391 0.000 2.359 21 D HA 0.168 4.818 4.640 0.017 0.000 0.230 21 D C -1.186 174.910 176.300 -0.340 0.000 1.118 21 D CA -0.130 53.718 54.000 -0.253 0.000 0.844 21 D CB 0.072 40.782 40.800 -0.150 0.000 1.059 21 D HN 0.227 nan 8.370 nan 0.000 0.493 22 Y N 2.925 123.194 120.300 -0.052 0.000 2.341 22 Y HA 0.193 4.748 4.550 0.008 0.000 0.340 22 Y C 1.285 177.119 175.900 -0.109 0.000 0.997 22 Y CA -0.700 57.351 58.100 -0.082 0.000 1.149 22 Y CB 1.889 40.315 38.460 -0.057 0.000 1.171 22 Y HN 0.257 nan 8.280 nan 0.000 0.494 23 V N 5.028 124.921 119.914 -0.035 0.000 2.488 23 V HA 0.058 4.188 4.120 0.017 0.000 0.246 23 V C 0.185 176.208 176.094 -0.118 0.000 1.046 23 V CA 1.457 63.701 62.300 -0.093 0.000 1.053 23 V CB -0.119 31.611 31.823 -0.155 0.000 0.679 23 V HN 0.653 nan 8.190 nan 0.000 0.458 24 L N -0.729 120.379 121.223 -0.191 0.000 2.359 24 L HA 0.506 4.857 4.340 0.017 0.000 0.256 24 L C -2.642 174.120 176.870 -0.179 0.000 1.026 24 L CA -2.169 52.538 54.840 -0.222 0.000 0.828 24 L CB 2.138 43.940 42.059 -0.429 0.000 1.406 24 L HN -0.132 nan 8.230 nan 0.000 0.413 25 P HA 0.060 nan 4.420 nan 0.000 0.260 25 P C -0.399 176.869 177.300 -0.053 0.000 1.185 25 P CA 0.802 63.769 63.100 -0.221 0.000 0.763 25 P CB 0.085 31.428 31.700 -0.596 0.000 0.776 26 N N -0.239 118.372 118.700 -0.148 0.000 2.936 26 N HA -0.223 4.527 4.740 0.017 0.000 0.236 26 N C -0.043 175.664 175.510 0.330 0.000 0.930 26 N CA 0.593 53.712 53.050 0.115 0.000 0.966 26 N CB -1.176 37.465 38.487 0.257 0.000 1.090 26 N HN 0.428 nan 8.380 nan 0.000 0.592 27 M N 1.797 121.390 119.600 -0.011 0.000 2.149 27 M HA 0.347 4.837 4.480 0.017 0.000 0.342 27 M C -0.630 175.640 176.300 -0.051 0.000 1.068 27 M CA -0.729 54.347 55.300 -0.373 0.000 0.991 27 M CB 1.031 32.790 32.600 -1.402 0.000 1.596 27 M HN -0.147 nan 8.290 nan 0.000 0.439 28 V N 4.901 124.803 119.914 -0.020 0.000 2.572 28 V HA 0.243 4.373 4.120 0.017 0.000 0.291 28 V C 0.750 176.754 176.094 -0.149 0.000 1.039 28 V CA -0.500 61.708 62.300 -0.152 0.000 1.055 28 V CB 0.587 32.344 31.823 -0.109 0.000 0.969 28 V HN 0.960 nan 8.190 nan 0.000 0.482 29 A N 4.134 126.853 122.820 -0.168 0.000 2.540 29 A HA 0.501 4.831 4.320 0.017 0.000 0.239 29 A C 1.454 178.982 177.584 -0.093 0.000 1.061 29 A CA 0.570 52.532 52.037 -0.125 0.000 0.758 29 A CB -0.358 18.576 19.000 -0.111 0.000 0.991 29 A HN 2.231 nan 8.150 nan 0.000 0.502 30 G N 1.130 109.888 108.800 -0.071 0.000 2.141 30 G HA2 -0.049 3.921 3.960 0.017 0.000 0.231 30 G HA3 -0.049 3.921 3.960 0.017 0.000 0.231 30 G C 0.366 175.257 174.900 -0.015 0.000 0.984 30 G CA 0.985 46.063 45.100 -0.036 0.000 0.660 30 G HN 2.249 nan 8.290 nan 0.000 0.525 31 T N -3.134 111.402 114.554 -0.029 0.000 2.858 31 T HA 0.792 5.152 4.350 0.017 0.000 0.285 31 T C -0.297 174.403 174.700 0.001 0.000 1.052 31 T CA -0.357 61.745 62.100 0.004 0.000 1.009 31 T CB 2.723 71.602 68.868 0.019 0.000 1.241 31 T HN 0.846 nan 8.240 nan 0.000 0.542 32 V N 0.357 120.298 119.914 0.045 0.000 2.547 32 V HA 0.831 4.961 4.120 0.017 0.000 0.299 32 V C 0.718 176.862 176.094 0.083 0.000 1.040 32 V CA -0.129 62.214 62.300 0.072 0.000 0.913 32 V CB 1.169 33.074 31.823 0.137 0.000 0.992 32 V HN 1.354 nan 8.190 nan 0.000 0.449 33 G N 1.975 110.801 108.800 0.044 0.000 2.695 33 G HA2 0.838 4.808 3.960 0.017 0.000 0.290 33 G HA3 0.838 4.808 3.960 0.017 0.000 0.290 33 G C -1.417 173.357 174.900 -0.210 0.000 1.410 33 G CA -0.208 44.977 45.100 0.141 0.000 0.844 33 G HN 1.094 nan 8.290 nan 0.000 0.478 34 A N -0.578 122.111 122.820 -0.219 0.000 2.435 34 A HA 0.768 5.098 4.320 0.017 0.000 0.304 34 A C -1.632 175.826 177.584 -0.211 0.000 1.064 34 A CA -0.627 51.042 52.037 -0.612 0.000 0.727 34 A CB 2.023 20.436 19.000 -0.980 0.000 1.284 34 A HN 1.577 nan 8.150 nan 0.000 0.415 35 L N 2.655 123.809 121.223 -0.115 0.000 2.316 35 L HA 0.720 5.070 4.340 0.017 0.000 0.280 35 L C -1.164 175.739 176.870 0.055 0.000 1.006 35 L CA -0.289 54.563 54.840 0.020 0.000 0.836 35 L CB 1.292 43.414 42.059 0.104 0.000 1.221 35 L HN 0.445 nan 8.230 nan 0.000 0.418 36 V N 4.007 123.971 119.914 0.084 0.000 2.715 36 V HA 0.974 5.104 4.120 0.017 0.000 0.310 36 V C -0.142 176.047 176.094 0.159 0.000 1.054 36 V CA 0.065 62.450 62.300 0.141 0.000 0.928 36 V CB 1.737 33.657 31.823 0.161 0.000 1.007 36 V HN 1.015 nan 8.190 nan 0.000 0.437 37 S N 3.529 119.312 115.700 0.137 0.000 2.710 37 S HA 0.468 4.948 4.470 0.017 0.000 0.274 37 S C -3.478 171.198 174.600 0.128 0.000 1.029 37 S CA -0.974 57.311 58.200 0.143 0.000 0.864 37 S CB 1.549 64.852 63.200 0.171 0.000 1.103 37 S HN 0.420 nan 8.310 nan 0.000 0.460 38 P HA 0.358 nan 4.420 nan 0.000 0.272 38 P C 0.391 177.741 177.300 0.084 0.000 1.223 38 P CA 0.300 63.442 63.100 0.070 0.000 0.784 38 P CB 0.167 31.895 31.700 0.047 0.000 0.923 39 G N 0.903 109.696 108.800 -0.011 0.000 2.353 39 G HA2 0.307 4.277 3.960 0.017 0.000 0.239 39 G HA3 0.307 4.277 3.960 0.017 0.000 0.239 39 G C 1.014 175.893 174.900 -0.035 0.000 1.295 39 G CA 0.342 45.362 45.100 -0.134 0.000 0.884 39 G HN 0.863 nan 8.290 nan 0.000 0.537 40 G N 0.700 109.506 108.800 0.011 0.000 2.176 40 G HA2 -0.018 3.952 3.960 0.017 0.000 0.253 40 G HA3 -0.018 3.952 3.960 0.017 0.000 0.253 40 G C 1.374 176.306 174.900 0.054 0.000 0.979 40 G CA 1.066 46.181 45.100 0.024 0.000 0.641 40 G HN 1.763 nan 8.290 nan 0.000 0.530 41 A N -0.184 122.687 122.820 0.085 0.000 2.066 41 A HA 0.505 4.835 4.320 0.017 0.000 0.218 41 A C 2.530 180.178 177.584 0.107 0.000 1.157 41 A CA 2.362 54.461 52.037 0.103 0.000 0.670 41 A CB -0.360 18.718 19.000 0.129 0.000 0.804 41 A HN 2.492 nan 8.150 nan 0.000 0.453 42 G N -1.312 107.548 108.800 0.100 0.000 2.151 42 G HA2 -0.157 3.814 3.960 0.017 0.000 0.140 42 G HA3 -0.157 3.814 3.960 0.017 0.000 0.140 42 G C 0.745 175.691 174.900 0.078 0.000 1.020 42 G CA 0.416 45.565 45.100 0.081 0.000 0.688 42 G HN 0.395 nan 8.290 nan 0.000 0.500 43 K N 0.646 121.111 120.400 0.109 0.000 2.032 43 K HA -0.069 4.261 4.320 0.017 0.000 0.209 43 K C 2.576 179.240 176.600 0.107 0.000 1.048 43 K CA 1.733 58.083 56.287 0.104 0.000 0.927 43 K CB -0.243 32.331 32.500 0.124 0.000 0.712 43 K HN 0.296 nan 8.250 nan 0.000 0.441 44 S N 1.012 116.791 115.700 0.131 0.000 2.383 44 S HA -0.180 4.300 4.470 0.017 0.000 0.229 44 S C 1.849 176.495 174.600 0.077 0.000 1.030 44 S CA 1.486 59.781 58.200 0.157 0.000 1.002 44 S CB -0.157 63.127 63.200 0.140 0.000 0.829 44 S HN 0.241 nan 8.310 nan 0.000 0.467 45 M N 1.374 120.989 119.600 0.025 0.000 2.123 45 M HA 0.103 4.593 4.480 0.017 0.000 0.263 45 M C 1.850 178.107 176.300 -0.071 0.000 1.069 45 M CA 1.223 56.503 55.300 -0.034 0.000 1.133 45 M CB -0.699 31.878 32.600 -0.038 0.000 1.356 45 M HN 0.276 nan 8.290 nan 0.000 0.415 46 L N 0.549 121.725 121.223 -0.079 0.000 2.012 46 L HA -0.070 4.280 4.340 0.017 0.000 0.210 46 L C 2.333 179.143 176.870 -0.101 0.000 1.073 46 L CA 2.345 57.086 54.840 -0.166 0.000 0.748 46 L CB -1.190 40.750 42.059 -0.197 0.000 0.891 46 L HN 0.365 nan 8.230 nan 0.000 0.431 47 A N -0.699 122.133 122.820 0.021 0.000 1.908 47 A HA -0.224 4.106 4.320 0.017 0.000 0.218 47 A C 2.243 179.955 177.584 0.213 0.000 1.181 47 A CA 2.017 54.137 52.037 0.139 0.000 0.627 47 A CB -1.063 18.093 19.000 0.259 0.000 0.818 47 A HN 0.507 nan 8.150 nan 0.000 0.445 48 L N -0.200 121.093 121.223 0.116 0.000 2.046 48 L HA -0.192 4.158 4.340 0.017 0.000 0.208 48 L C 2.453 179.293 176.870 -0.050 0.000 1.077 48 L CA 2.340 57.146 54.840 -0.057 0.000 0.747 48 L CB -0.760 41.172 42.059 -0.212 0.000 0.896 48 L HN 0.511 nan 8.230 nan 0.000 0.432 49 Q N -1.206 118.543 119.800 -0.085 0.000 2.079 49 Q HA -0.184 4.166 4.340 0.017 0.000 0.200 49 Q C 2.132 178.080 176.000 -0.085 0.000 0.974 49 Q CA 1.286 57.020 55.803 -0.114 0.000 0.840 49 Q CB -0.208 28.416 28.738 -0.191 0.000 0.898 49 Q HN 0.360 nan 8.270 nan 0.000 0.430 50 L N 0.364 121.541 121.223 -0.077 0.000 2.046 50 L HA -0.134 4.216 4.340 0.017 0.000 0.208 50 L C 2.287 179.150 176.870 -0.012 0.000 1.077 50 L CA 1.905 56.713 54.840 -0.053 0.000 0.747 50 L CB -1.367 40.658 42.059 -0.056 0.000 0.896 50 L HN 0.156 nan 8.230 nan 0.000 0.432 51 A N -0.796 122.043 122.820 0.033 0.000 1.902 51 A HA -0.140 4.190 4.320 0.017 0.000 0.217 51 A C 2.477 180.078 177.584 0.028 0.000 1.181 51 A CA 1.778 53.853 52.037 0.063 0.000 0.623 51 A CB -0.809 18.303 19.000 0.188 0.000 0.818 51 A HN 0.397 nan 8.150 nan 0.000 0.443 52 A N -0.861 121.961 122.820 0.003 0.000 1.933 52 A HA -0.210 4.120 4.320 0.017 0.000 0.218 52 A C 2.203 179.780 177.584 -0.012 0.000 1.175 52 A CA 1.788 53.818 52.037 -0.011 0.000 0.628 52 A CB -0.554 18.427 19.000 -0.032 0.000 0.814 52 A HN 0.682 nan 8.150 nan 0.000 0.444 53 Q N -0.283 119.506 119.800 -0.019 0.000 2.020 53 Q HA -0.146 4.205 4.340 0.017 0.000 0.202 53 Q C 1.986 177.983 176.000 -0.006 0.000 0.982 53 Q CA 1.830 57.624 55.803 -0.014 0.000 0.838 53 Q CB -0.251 28.476 28.738 -0.018 0.000 0.899 53 Q HN 0.690 nan 8.270 nan 0.000 0.423 54 I N 0.875 121.440 120.570 -0.007 0.000 2.361 54 I HA -0.251 3.929 4.170 0.017 0.000 0.251 54 I C 2.337 178.452 176.117 -0.003 0.000 1.133 54 I CA 0.907 62.202 61.300 -0.007 0.000 1.413 54 I CB -0.373 37.618 38.000 -0.015 0.000 1.073 54 I HN 0.265 nan 8.210 nan 0.000 0.424 55 A N 0.143 122.964 122.820 0.002 0.000 2.067 55 A HA 0.083 4.413 4.320 0.017 0.000 0.219 55 A C 1.941 179.526 177.584 0.002 0.000 1.158 55 A CA 1.528 53.568 52.037 0.005 0.000 0.661 55 A CB -0.498 18.508 19.000 0.011 0.000 0.801 55 A HN 0.584 nan 8.150 nan 0.000 0.452 56 G N -3.141 105.659 108.800 0.000 0.000 2.370 56 G HA2 0.156 4.126 3.960 0.017 0.000 0.174 56 G HA3 0.156 4.126 3.960 0.017 0.000 0.174 56 G C 0.622 175.521 174.900 -0.001 0.000 1.002 56 G CA 0.100 45.200 45.100 0.000 0.000 0.730 56 G HN 1.137 nan 8.290 nan 0.000 0.497 57 G N 0.238 109.036 108.800 -0.004 0.000 2.621 57 G HA2 0.617 4.587 3.960 0.017 0.000 0.271 57 G HA3 0.617 4.587 3.960 0.017 0.000 0.271 57 G C -2.052 172.845 174.900 -0.006 0.000 1.236 57 G CA -0.761 44.335 45.100 -0.007 0.000 0.958 57 G HN 0.193 nan 8.290 nan 0.000 0.512 58 P HA 0.169 nan 4.420 nan 0.000 0.274 58 P C -0.683 176.613 177.300 -0.007 0.000 1.246 58 P CA -0.397 62.702 63.100 -0.003 0.000 0.795 58 P CB 0.784 32.483 31.700 -0.002 0.000 1.006 59 D N 0.944 121.347 120.400 0.005 0.000 2.631 59 D HA 0.087 4.737 4.640 0.017 0.000 0.227 59 D C 0.954 177.258 176.300 0.007 0.000 1.146 59 D CA 0.090 54.097 54.000 0.012 0.000 1.009 59 D CB -0.798 40.024 40.800 0.037 0.000 1.057 59 D HN 0.189 nan 8.370 nan 0.000 0.509 60 L N 1.136 122.341 121.223 -0.030 0.000 2.131 60 L HA -0.114 4.236 4.340 0.017 0.000 0.210 60 L C 2.099 178.938 176.870 -0.051 0.000 1.092 60 L CA 0.717 55.525 54.840 -0.053 0.000 0.759 60 L CB -0.195 41.795 42.059 -0.116 0.000 0.903 60 L HN 0.385 nan 8.230 nan 0.000 0.435 61 L N -0.654 120.529 121.223 -0.067 0.000 2.552 61 L HA -0.063 4.287 4.340 0.017 0.000 0.227 61 L C 0.743 177.746 176.870 0.223 0.000 1.146 61 L CA 0.106 54.923 54.840 -0.039 0.000 0.858 61 L CB -0.252 41.711 42.059 -0.159 0.000 0.969 61 L HN 0.240 nan 8.230 nan 0.000 0.451 62 E N -0.618 119.675 120.200 0.154 0.000 2.868 62 E HA -0.172 4.188 4.350 0.017 0.000 0.278 62 E C 0.061 176.794 176.600 0.222 0.000 1.009 62 E CA 0.736 57.240 56.400 0.173 0.000 0.856 62 E CB -1.466 28.344 29.700 0.184 0.000 1.428 62 E HN 0.408 nan 8.360 nan 0.000 0.423 63 V N -3.225 116.843 119.914 0.256 0.000 3.610 63 V HA 0.822 4.952 4.120 0.017 0.000 0.285 63 V C 1.379 177.618 176.094 0.241 0.000 1.012 63 V CA -0.282 62.233 62.300 0.358 0.000 0.975 63 V CB 0.969 33.025 31.823 0.389 0.000 1.247 63 V HN 0.223 nan 8.190 nan 0.000 0.424 64 G N -0.205 108.751 108.800 0.259 0.000 2.544 64 G HA2 0.343 4.313 3.960 0.017 0.000 0.242 64 G HA3 0.343 4.313 3.960 0.017 0.000 0.242 64 G C -0.173 174.788 174.900 0.102 0.000 1.247 64 G CA -0.040 45.154 45.100 0.155 0.000 0.840 64 G HN 1.032 nan 8.290 nan 0.000 0.578 65 E N -0.090 120.156 120.200 0.076 0.000 2.413 65 E HA 0.229 4.589 4.350 0.017 0.000 0.263 65 E C -0.115 176.514 176.600 0.050 0.000 1.015 65 E CA 0.220 56.653 56.400 0.056 0.000 0.916 65 E CB 0.361 30.088 29.700 0.046 0.000 0.947 65 E HN 0.308 nan 8.360 nan 0.000 0.440 66 L N 5.318 126.563 121.223 0.037 0.000 2.341 66 L HA 0.531 4.881 4.340 0.017 0.000 0.267 66 L C -2.038 174.844 176.870 0.021 0.000 1.009 66 L CA -2.498 52.360 54.840 0.029 0.000 0.819 66 L CB 1.851 43.919 42.059 0.015 0.000 1.323 66 L HN 0.521 nan 8.230 nan 0.000 0.425 67 P HA 0.085 nan 4.420 nan 0.000 0.268 67 P C -0.603 176.698 177.300 0.001 0.000 1.205 67 P CA -0.207 62.899 63.100 0.010 0.000 0.771 67 P CB 0.535 32.239 31.700 0.007 0.000 0.858 68 T N -0.382 114.172 114.554 0.000 0.000 2.928 68 T HA 0.778 5.138 4.350 0.017 0.000 0.284 68 T C 0.167 174.863 174.700 -0.007 0.000 1.008 68 T CA -0.566 61.532 62.100 -0.003 0.000 1.057 68 T CB 1.498 70.366 68.868 0.000 0.000 1.018 68 T HN 0.576 nan 8.240 nan 0.000 0.493 69 G N 1.076 109.872 108.800 -0.007 0.000 2.466 69 G HA2 0.550 4.520 3.960 0.017 0.000 0.291 69 G HA3 0.550 4.520 3.960 0.017 0.000 0.291 69 G C -3.507 171.390 174.900 -0.006 0.000 1.460 69 G CA -1.209 43.885 45.100 -0.009 0.000 0.791 69 G HN 0.628 nan 8.290 nan 0.000 0.505 70 P HA 0.405 nan 4.420 nan 0.000 0.268 70 P C -0.472 176.830 177.300 0.002 0.000 1.204 70 P CA -0.177 62.924 63.100 0.001 0.000 0.768 70 P CB 1.325 33.024 31.700 -0.000 0.000 0.842 71 V N 4.896 124.819 119.914 0.015 0.000 2.656 71 V HA 0.475 4.606 4.120 0.017 0.000 0.307 71 V C -0.108 176.014 176.094 0.048 0.000 1.051 71 V CA -0.664 61.651 62.300 0.024 0.000 0.893 71 V CB 2.217 34.062 31.823 0.037 0.000 0.999 71 V HN 0.464 nan 8.190 nan 0.000 0.426 72 I N 3.988 124.586 120.570 0.046 0.000 2.418 72 I HA 0.528 4.708 4.170 0.017 0.000 0.287 72 I C -1.743 174.431 176.117 0.095 0.000 1.008 72 I CA -0.702 60.643 61.300 0.074 0.000 1.104 72 I CB 1.470 39.499 38.000 0.048 0.000 1.264 72 I HN 0.771 nan 8.210 nan 0.000 0.438 73 Y N 7.633 127.952 120.300 0.031 0.000 2.331 73 Y HA 0.536 5.096 4.550 0.017 0.000 0.338 73 Y C -1.026 174.917 175.900 0.072 0.000 0.976 73 Y CA -0.728 57.396 58.100 0.039 0.000 1.137 73 Y CB 1.324 39.803 38.460 0.033 0.000 1.172 73 Y HN 0.436 nan 8.280 nan 0.000 0.478 74 L N 9.558 130.847 121.223 0.111 0.000 2.426 74 L HA 0.366 4.716 4.340 0.017 0.000 0.255 74 L C -2.495 174.566 176.870 0.319 0.000 1.080 74 L CA -1.930 53.058 54.840 0.247 0.000 0.960 74 L CB 0.803 43.014 42.059 0.253 0.000 1.326 74 L HN 0.485 nan 8.230 nan 0.000 0.441 75 P HA 0.153 nan 4.420 nan 0.000 0.281 75 P C 0.143 177.558 177.300 0.193 0.000 1.286 75 P CA -0.186 63.118 63.100 0.340 0.000 0.772 75 P CB 2.037 33.924 31.700 0.313 0.000 0.862 76 A N 3.354 126.264 122.820 0.149 0.000 2.390 76 A HA 0.147 4.477 4.320 0.017 0.000 0.232 76 A C 1.448 179.026 177.584 -0.011 0.000 1.233 76 A CA 0.249 52.278 52.037 -0.013 0.000 0.907 76 A CB -0.080 18.767 19.000 -0.256 0.000 0.967 76 A HN 0.485 nan 8.150 nan 0.000 0.512 77 E N -0.368 119.868 120.200 0.059 0.000 2.485 77 E HA 0.058 4.418 4.350 0.017 0.000 0.213 77 E C -0.749 175.880 176.600 0.049 0.000 0.923 77 E CA -0.213 56.219 56.400 0.054 0.000 1.054 77 E CB 0.471 30.235 29.700 0.107 0.000 1.077 77 E HN 0.300 nan 8.360 nan 0.000 0.509 78 D N 2.210 122.645 120.400 0.057 0.000 2.198 78 D HA 0.170 4.820 4.640 0.017 0.000 0.245 78 D C -2.309 173.993 176.300 0.003 0.000 1.079 78 D CA -1.968 52.052 54.000 0.033 0.000 0.854 78 D CB 1.357 42.181 40.800 0.040 0.000 1.148 78 D HN -0.068 nan 8.370 nan 0.000 0.456 79 P HA 0.142 nan 4.420 nan 0.000 0.271 79 P C -2.141 175.111 177.300 -0.080 0.000 1.218 79 P CA -1.182 61.900 63.100 -0.030 0.000 0.780 79 P CB 0.788 32.476 31.700 -0.020 0.000 0.901 80 P HA -0.219 nan 4.420 nan 0.000 0.216 80 P C 1.686 178.627 177.300 -0.597 0.000 1.154 80 P CA 2.389 65.320 63.100 -0.282 0.000 0.865 80 P CB -0.545 31.048 31.700 -0.177 0.000 0.789 81 T N -3.051 111.312 114.554 -0.319 0.000 2.833 81 T HA -0.100 4.261 4.350 0.017 0.000 0.269 81 T C 1.885 176.591 174.700 0.010 0.000 1.054 81 T CA 1.247 63.261 62.100 -0.143 0.000 1.135 81 T CB -1.152 67.767 68.868 0.086 0.000 0.869 81 T HN 0.035 nan 8.240 nan 0.000 0.466 82 A N 1.573 124.382 122.820 -0.017 0.000 1.968 82 A HA 0.158 4.488 4.320 0.017 0.000 0.217 82 A C 2.336 179.941 177.584 0.034 0.000 1.169 82 A CA 0.955 53.019 52.037 0.045 0.000 0.638 82 A CB -0.547 18.457 19.000 0.007 0.000 0.812 82 A HN 0.493 nan 8.150 nan 0.000 0.446 83 I N -0.205 120.319 120.570 -0.076 0.000 2.353 83 I HA -0.177 4.003 4.170 0.017 0.000 0.248 83 I C 2.116 178.242 176.117 0.015 0.000 1.119 83 I CA 1.394 62.654 61.300 -0.068 0.000 1.417 83 I CB -1.911 36.016 38.000 -0.121 0.000 1.078 83 I HN 0.497 nan 8.210 nan 0.000 0.421 84 H N -0.474 118.606 119.070 0.017 0.000 2.319 84 H HA -0.156 4.410 4.556 0.017 0.000 0.299 84 H C 2.303 177.608 175.328 -0.039 0.000 1.092 84 H CA 1.412 57.437 56.048 -0.039 0.000 1.302 84 H CB -0.031 29.671 29.762 -0.101 0.000 1.373 84 H HN 0.364 nan 8.280 nan 0.000 0.497 85 H N 0.391 119.551 119.070 0.149 0.000 2.353 85 H HA -0.074 4.492 4.556 0.017 0.000 0.300 85 H C 2.448 177.841 175.328 0.108 0.000 1.090 85 H CA 1.095 57.215 56.048 0.120 0.000 1.327 85 H CB 0.010 29.817 29.762 0.075 0.000 1.383 85 H HN 0.295 nan 8.280 nan 0.000 0.508 86 R N 0.792 121.397 120.500 0.175 0.000 2.081 86 R HA -0.097 4.253 4.340 0.017 0.000 0.235 86 R C 2.434 178.772 176.300 0.063 0.000 1.131 86 R CA 0.843 56.995 56.100 0.088 0.000 0.960 86 R CB -0.169 30.145 30.300 0.024 0.000 0.856 86 R HN 0.220 nan 8.270 nan 0.000 0.436 87 L N -0.776 120.486 121.223 0.064 0.000 2.056 87 L HA -0.187 4.163 4.340 0.017 0.000 0.207 87 L C 2.510 179.422 176.870 0.070 0.000 1.078 87 L CA 1.509 56.376 54.840 0.045 0.000 0.749 87 L CB -0.529 41.560 42.059 0.050 0.000 0.901 87 L HN 0.335 nan 8.230 nan 0.000 0.433 88 H N -0.116 118.964 119.070 0.016 0.000 2.387 88 H HA -0.108 4.459 4.556 0.017 0.000 0.299 88 H C 2.085 177.438 175.328 0.042 0.000 1.090 88 H CA 1.359 57.413 56.048 0.010 0.000 1.332 88 H CB 0.149 29.899 29.762 -0.019 0.000 1.386 88 H HN 0.296 nan 8.280 nan 0.000 0.516 89 A N 0.349 123.203 122.820 0.058 0.000 1.873 89 A HA -0.097 4.233 4.320 0.017 0.000 0.215 89 A C 2.346 179.970 177.584 0.066 0.000 1.186 89 A CA 1.475 53.540 52.037 0.046 0.000 0.616 89 A CB -0.929 18.134 19.000 0.104 0.000 0.823 89 A HN 0.465 nan 8.150 nan 0.000 0.442 90 L N 0.367 121.617 121.223 0.045 0.000 2.131 90 L HA -0.015 4.335 4.340 0.017 0.000 0.210 90 L C 2.292 179.207 176.870 0.075 0.000 1.092 90 L CA 2.225 57.094 54.840 0.048 0.000 0.759 90 L CB -1.005 41.035 42.059 -0.031 0.000 0.903 90 L HN 0.291 nan 8.230 nan 0.000 0.435 91 G N -0.904 107.884 108.800 -0.021 0.000 2.462 91 G HA2 -0.270 3.700 3.960 0.017 0.000 0.220 91 G HA3 -0.270 3.700 3.960 0.017 0.000 0.220 91 G C 1.554 176.398 174.900 -0.093 0.000 1.121 91 G CA 0.669 45.730 45.100 -0.065 0.000 0.758 91 G HN 0.643 nan 8.290 nan 0.000 0.559 92 A N 0.050 122.788 122.820 -0.137 0.000 2.172 92 A HA 0.036 4.367 4.320 0.017 0.000 0.216 92 A C 1.809 179.207 177.584 -0.309 0.000 1.154 92 A CA 1.429 53.325 52.037 -0.236 0.000 0.701 92 A CB -0.414 18.407 19.000 -0.299 0.000 0.789 92 A HN 0.498 nan 8.150 nan 0.000 0.465 93 H N -2.091 116.918 119.070 -0.100 0.000 2.586 93 H HA 0.455 5.021 4.556 0.017 0.000 0.273 93 H C -0.870 174.414 175.328 -0.073 0.000 0.997 93 H CA -0.132 55.861 56.048 -0.091 0.000 1.177 93 H CB 0.196 29.895 29.762 -0.105 0.000 1.471 93 H HN 0.285 nan 8.280 nan 0.000 0.538 94 L N 0.667 121.898 121.223 0.014 0.000 2.362 94 L HA 0.348 4.698 4.340 0.017 0.000 0.271 94 L C 0.406 177.262 176.870 -0.022 0.000 1.002 94 L CA -0.779 54.060 54.840 -0.002 0.000 0.818 94 L CB 1.877 43.934 42.059 -0.003 0.000 1.298 94 L HN 0.099 nan 8.230 nan 0.000 0.420 95 S N 1.049 116.739 115.700 -0.017 0.000 2.624 95 S HA 0.523 5.003 4.470 0.017 0.000 0.263 95 S C 1.333 175.923 174.600 -0.016 0.000 1.287 95 S CA -0.028 58.160 58.200 -0.019 0.000 0.990 95 S CB 0.983 64.175 63.200 -0.014 0.000 0.950 95 S HN 0.746 nan 8.310 nan 0.000 0.561 96 A N 0.600 123.411 122.820 -0.015 0.000 1.883 96 A HA -0.142 4.188 4.320 0.017 0.000 0.217 96 A C 2.186 179.765 177.584 -0.009 0.000 1.186 96 A CA 1.722 53.752 52.037 -0.012 0.000 0.624 96 A CB -1.126 17.867 19.000 -0.010 0.000 0.822 96 A HN 0.919 nan 8.150 nan 0.000 0.444 97 E N 0.101 120.297 120.200 -0.007 0.000 2.110 97 E HA -0.189 4.171 4.350 0.017 0.000 0.193 97 E C 1.906 178.503 176.600 -0.005 0.000 0.988 97 E CA 1.510 57.907 56.400 -0.005 0.000 0.804 97 E CB -0.198 29.499 29.700 -0.004 0.000 0.745 97 E HN 0.784 nan 8.360 nan 0.000 0.458 98 E N -0.103 120.094 120.200 -0.006 0.000 2.106 98 E HA -0.118 4.242 4.350 0.017 0.000 0.192 98 E C 2.326 178.922 176.600 -0.006 0.000 0.984 98 E CA 0.537 56.934 56.400 -0.005 0.000 0.806 98 E CB -0.060 29.637 29.700 -0.005 0.000 0.750 98 E HN 0.143 nan 8.360 nan 0.000 0.458 99 R N 0.647 121.142 120.500 -0.008 0.000 2.081 99 R HA -0.186 4.164 4.340 0.017 0.000 0.235 99 R C 2.419 178.716 176.300 -0.005 0.000 1.131 99 R CA 1.481 57.577 56.100 -0.008 0.000 0.960 99 R CB -0.193 30.101 30.300 -0.010 0.000 0.856 99 R HN 0.053 nan 8.270 nan 0.000 0.436 100 Q N 0.599 120.397 119.800 -0.004 0.000 2.119 100 Q HA -0.070 4.280 4.340 0.017 0.000 0.201 100 Q C 1.897 177.896 176.000 -0.002 0.000 0.972 100 Q CA 1.866 57.668 55.803 -0.003 0.000 0.847 100 Q CB -0.169 28.567 28.738 -0.003 0.000 0.903 100 Q HN 0.340 nan 8.270 nan 0.000 0.433 101 A N -0.631 122.188 122.820 -0.002 0.000 1.902 101 A HA -0.132 4.198 4.320 0.017 0.000 0.217 101 A C 2.256 179.840 177.584 -0.000 0.000 1.181 101 A CA 1.671 53.708 52.037 -0.001 0.000 0.623 101 A CB -0.865 18.134 19.000 -0.001 0.000 0.818 101 A HN 0.271 nan 8.150 nan 0.000 0.443 102 V N -0.158 119.755 119.914 -0.002 0.000 2.295 102 V HA -0.236 3.894 4.120 0.017 0.000 0.246 102 V C 3.059 179.154 176.094 0.002 0.000 1.049 102 V CA 1.943 64.242 62.300 -0.001 0.000 1.024 102 V CB -1.237 30.582 31.823 -0.007 0.000 0.648 102 V HN 0.611 nan 8.190 nan 0.000 0.447 103 A N -0.276 122.545 122.820 0.002 0.000 1.972 103 A HA -0.247 4.083 4.320 0.017 0.000 0.219 103 A C 1.954 179.542 177.584 0.007 0.000 1.169 103 A CA 1.990 54.029 52.037 0.005 0.000 0.635 103 A CB -0.544 18.458 19.000 0.003 0.000 0.810 103 A HN 0.553 nan 8.150 nan 0.000 0.446 104 D N -0.743 119.659 120.400 0.004 0.000 2.183 104 D HA -0.021 4.629 4.640 0.017 0.000 0.203 104 D C 1.822 178.126 176.300 0.007 0.000 0.969 104 D CA 1.449 55.451 54.000 0.005 0.000 0.842 104 D CB -0.278 40.523 40.800 0.002 0.000 0.957 104 D HN 0.466 nan 8.370 nan 0.000 0.484 105 G N -0.461 108.344 108.800 0.008 0.000 3.044 105 G HA2 0.210 4.180 3.960 0.017 0.000 0.223 105 G HA3 0.210 4.180 3.960 0.017 0.000 0.223 105 G C 0.148 175.058 174.900 0.017 0.000 1.123 105 G CA -0.122 44.983 45.100 0.009 0.000 0.765 105 G HN 0.108 nan 8.290 nan 0.000 0.546 106 L N 1.043 122.278 121.223 0.021 0.000 2.341 106 L HA 0.798 5.148 4.340 0.017 0.000 0.278 106 L C -1.298 175.597 176.870 0.041 0.000 1.005 106 L CA -1.370 53.490 54.840 0.034 0.000 0.818 106 L CB 2.061 44.138 42.059 0.030 0.000 1.259 106 L HN -0.065 nan 8.230 nan 0.000 0.418 107 L N 6.405 127.664 121.223 0.060 0.000 2.333 107 L HA 0.671 5.021 4.340 0.017 0.000 0.280 107 L C -1.353 175.577 176.870 0.101 0.000 1.004 107 L CA -0.114 54.766 54.840 0.066 0.000 0.820 107 L CB 1.361 43.454 42.059 0.058 0.000 1.247 107 L HN 0.567 nan 8.230 nan 0.000 0.416 108 I N 4.668 125.294 120.570 0.094 0.000 2.382 108 I HA 0.386 4.566 4.170 0.017 0.000 0.285 108 I C -0.795 175.393 176.117 0.118 0.000 1.007 108 I CA -0.582 60.791 61.300 0.122 0.000 1.142 108 I CB 1.735 39.771 38.000 0.060 0.000 1.289 108 I HN 0.615 nan 8.210 nan 0.000 0.453 109 Q N 9.109 128.998 119.800 0.149 0.000 2.394 109 Q HA 0.469 4.819 4.340 0.017 0.000 0.259 109 Q C -2.641 173.448 176.000 0.148 0.000 1.021 109 Q CA -1.784 54.100 55.803 0.135 0.000 0.805 109 Q CB 1.643 30.464 28.738 0.138 0.000 1.226 109 Q HN 0.249 nan 8.270 nan 0.000 0.476 110 P HA 0.045 nan 4.420 nan 0.000 0.268 110 P C -0.534 176.823 177.300 0.094 0.000 1.205 110 P CA 0.246 63.402 63.100 0.094 0.000 0.771 110 P CB 0.650 32.381 31.700 0.053 0.000 0.858 111 L N 2.558 123.822 121.223 0.069 0.000 3.229 111 L HA 0.331 4.681 4.340 0.017 0.000 0.286 111 L C 0.769 177.609 176.870 -0.049 0.000 1.239 111 L CA -0.420 54.432 54.840 0.020 0.000 1.035 111 L CB 0.222 42.262 42.059 -0.031 0.000 1.408 111 L HN 0.383 nan 8.230 nan 0.000 0.593 112 I N 1.177 121.736 120.570 -0.019 0.000 2.668 112 I HA 0.118 4.298 4.170 0.017 0.000 0.285 112 I C 1.440 177.535 176.117 -0.036 0.000 1.168 112 I CA 1.394 62.672 61.300 -0.038 0.000 1.424 112 I CB 0.551 38.542 38.000 -0.014 0.000 1.377 112 I HN 0.447 nan 8.210 nan 0.000 0.560 113 G N 3.986 112.749 108.800 -0.062 0.000 2.184 113 G HA2 -0.326 3.644 3.960 0.017 0.000 0.264 113 G HA3 -0.326 3.644 3.960 0.017 0.000 0.264 113 G C 0.926 175.806 174.900 -0.033 0.000 0.975 113 G CA 0.612 45.686 45.100 -0.044 0.000 0.642 113 G HN 0.636 nan 8.290 nan 0.000 0.536 114 S N 0.286 115.959 115.700 -0.045 0.000 2.489 114 S HA 0.257 4.737 4.470 0.017 0.000 0.228 114 S C 1.306 175.878 174.600 -0.045 0.000 0.995 114 S CA 0.686 58.902 58.200 0.027 0.000 0.934 114 S CB -0.238 63.021 63.200 0.098 0.000 0.771 114 S HN 1.191 nan 8.310 nan 0.000 0.522 115 L N 0.038 121.128 121.223 -0.220 0.000 3.601 115 L HA -0.118 4.232 4.340 0.017 0.000 0.469 115 L C -2.740 173.758 176.870 -0.620 0.000 1.294 115 L CA -0.682 53.973 54.840 -0.307 0.000 0.829 115 L CB -1.790 40.195 42.059 -0.123 0.000 1.628 115 L HN 0.160 nan 8.230 nan 0.000 0.868 116 P HA 0.170 nan 4.420 nan 0.000 0.268 116 P C -0.147 176.565 177.300 -0.981 0.000 1.205 116 P CA 0.092 62.035 63.100 -1.929 0.000 0.771 116 P CB 0.641 31.375 31.700 -1.610 0.000 0.858 117 N N 2.530 120.777 118.700 -0.755 0.000 2.607 117 N HA 0.138 4.889 4.740 0.017 0.000 0.271 117 N C 0.213 175.792 175.510 0.115 0.000 1.142 117 N CA -0.403 52.554 53.050 -0.155 0.000 0.810 117 N CB 0.220 38.681 38.487 -0.043 0.000 1.306 117 N HN 0.297 nan 8.380 nan 0.000 0.536 118 I N 2.092 122.765 120.570 0.173 0.000 2.700 118 I HA -0.140 4.040 4.170 0.017 0.000 0.261 118 I C 0.895 177.163 176.117 0.251 0.000 1.219 118 I CA 0.943 62.411 61.300 0.280 0.000 1.463 118 I CB 0.250 38.399 38.000 0.248 0.000 1.092 118 I HN 0.527 nan 8.210 nan 0.000 0.452 119 M N 0.481 120.180 119.600 0.165 0.000 2.595 119 M HA 0.183 4.673 4.480 0.017 0.000 0.248 119 M C 0.883 177.254 176.300 0.119 0.000 1.119 119 M CA 0.220 55.583 55.300 0.104 0.000 1.079 119 M CB -1.023 31.619 32.600 0.070 0.000 1.472 119 M HN 0.199 nan 8.290 nan 0.000 0.501 120 A N 0.804 123.740 122.820 0.194 0.000 2.274 120 A HA 0.487 4.817 4.320 0.017 0.000 0.309 120 A C -1.623 176.103 177.584 0.237 0.000 1.226 120 A CA -1.283 50.877 52.037 0.205 0.000 0.853 120 A CB 0.317 19.484 19.000 0.277 0.000 1.146 120 A HN 0.105 nan 8.150 nan 0.000 0.518 121 P HA -0.230 nan 4.420 nan 0.000 0.216 121 P C 0.882 178.280 177.300 0.164 0.000 1.157 121 P CA 1.766 64.961 63.100 0.158 0.000 0.880 121 P CB 0.261 32.012 31.700 0.086 0.000 0.791 122 E N -1.787 118.464 120.200 0.085 0.000 2.085 122 E HA -0.200 4.161 4.350 0.017 0.000 0.194 122 E C 1.898 178.433 176.600 -0.109 0.000 0.994 122 E CA 1.403 57.769 56.400 -0.056 0.000 0.801 122 E CB -1.044 28.562 29.700 -0.156 0.000 0.743 122 E HN 0.440 nan 8.360 nan 0.000 0.453 123 W N -0.592 120.767 121.300 0.099 0.000 2.453 123 W HA 0.044 4.714 4.660 0.016 0.000 0.289 123 W C 2.012 178.600 176.519 0.116 0.000 1.215 123 W CA 0.212 57.618 57.345 0.101 0.000 1.297 123 W CB -0.379 29.147 29.460 0.111 0.000 1.113 123 W HN 0.035 nan 8.180 nan 0.000 0.551 124 F N 1.844 121.940 119.950 0.244 0.000 2.102 124 F HA -0.250 4.287 4.527 0.016 0.000 0.298 124 F C 1.891 177.750 175.800 0.099 0.000 1.105 124 F CA 2.080 60.173 58.000 0.155 0.000 1.239 124 F CB -0.595 38.467 39.000 0.103 0.000 0.991 124 F HN -0.260 nan 8.300 nan 0.000 0.474 125 D N 0.160 120.610 120.400 0.083 0.000 2.097 125 D HA -0.123 4.527 4.640 0.017 0.000 0.195 125 D C 2.499 178.731 176.300 -0.115 0.000 0.989 125 D CA 1.564 55.539 54.000 -0.042 0.000 0.827 125 D CB -1.144 39.679 40.800 0.039 0.000 0.966 125 D HN 0.447 nan 8.370 nan 0.000 0.456 126 G N 0.544 109.294 108.800 -0.085 0.000 2.418 126 G HA2 -0.177 3.793 3.960 0.017 0.000 0.217 126 G HA3 -0.177 3.793 3.960 0.017 0.000 0.217 126 G C 1.787 176.665 174.900 -0.035 0.000 1.158 126 G CA 0.302 45.347 45.100 -0.091 0.000 0.771 126 G HN 0.244 nan 8.290 nan 0.000 0.545 127 L N 0.104 121.333 121.223 0.009 0.000 2.056 127 L HA 0.006 4.356 4.340 0.017 0.000 0.207 127 L C 2.776 179.571 176.870 -0.125 0.000 1.078 127 L CA 1.444 56.289 54.840 0.008 0.000 0.749 127 L CB -0.307 41.788 42.059 0.060 0.000 0.901 127 L HN 0.205 nan 8.230 nan 0.000 0.433 128 K N -0.018 120.209 120.400 -0.287 0.000 2.057 128 K HA -0.218 4.112 4.320 0.017 0.000 0.207 128 K C 2.485 178.988 176.600 -0.162 0.000 1.049 128 K CA 1.072 57.172 56.287 -0.311 0.000 0.931 128 K CB -0.006 32.186 32.500 -0.514 0.000 0.714 128 K HN 0.008 nan 8.250 nan 0.000 0.440 129 R N 0.750 121.173 120.500 -0.129 0.000 2.081 129 R HA -0.042 4.308 4.340 0.017 0.000 0.235 129 R C 1.913 178.181 176.300 -0.053 0.000 1.131 129 R CA 1.679 57.733 56.100 -0.077 0.000 0.960 129 R CB -0.751 29.509 30.300 -0.066 0.000 0.856 129 R HN 0.343 nan 8.270 nan 0.000 0.436 130 A N -0.123 122.672 122.820 -0.042 0.000 2.119 130 A HA 0.082 4.413 4.320 0.017 0.000 0.217 130 A C 2.103 179.674 177.584 -0.022 0.000 1.153 130 A CA 1.303 53.330 52.037 -0.015 0.000 0.692 130 A CB -0.299 18.712 19.000 0.018 0.000 0.799 130 A HN 0.378 nan 8.150 nan 0.000 0.458 131 A N -0.148 122.645 122.820 -0.045 0.000 2.072 131 A HA 0.114 4.444 4.320 0.017 0.000 0.216 131 A C 0.789 178.348 177.584 -0.041 0.000 1.156 131 A CA -0.058 51.951 52.037 -0.046 0.000 0.701 131 A CB -0.193 18.768 19.000 -0.065 0.000 0.816 131 A HN 0.588 nan 8.150 nan 0.000 0.458 132 E N -0.586 119.588 120.200 -0.042 0.000 2.465 132 E HA 0.304 4.664 4.350 0.017 0.000 0.260 132 E C 1.112 177.697 176.600 -0.026 0.000 0.980 132 E CA 0.520 56.899 56.400 -0.035 0.000 0.927 132 E CB 0.093 29.773 29.700 -0.035 0.000 0.934 132 E HN 0.588 nan 8.360 nan 0.000 0.459 133 G N 3.340 112.125 108.800 -0.024 0.000 2.189 133 G HA2 -0.339 3.631 3.960 0.017 0.000 0.267 133 G HA3 -0.339 3.631 3.960 0.017 0.000 0.267 133 G C 0.234 175.123 174.900 -0.018 0.000 0.975 133 G CA 0.280 45.368 45.100 -0.019 0.000 0.644 133 G HN 0.473 nan 8.290 nan 0.000 0.537 134 R N -1.078 119.409 120.500 -0.021 0.000 2.720 134 R HA 0.666 5.016 4.340 0.017 0.000 0.272 134 R C 1.184 177.468 176.300 -0.027 0.000 0.991 134 R CA -0.640 55.448 56.100 -0.020 0.000 1.010 134 R CB 1.083 31.373 30.300 -0.017 0.000 1.141 134 R HN 0.103 nan 8.270 nan 0.000 0.494 135 R N 0.653 121.137 120.500 -0.026 0.000 2.090 135 R HA 0.147 4.497 4.340 0.017 0.000 0.219 135 R C -0.248 176.024 176.300 -0.047 0.000 1.100 135 R CA 1.064 57.143 56.100 -0.035 0.000 0.991 135 R CB 0.147 30.429 30.300 -0.030 0.000 0.893 135 R HN 0.406 nan 8.270 nan 0.000 0.443 136 L N 0.099 121.297 121.223 -0.042 0.000 2.482 136 L HA 0.502 4.852 4.340 0.017 0.000 0.263 136 L C -1.653 175.187 176.870 -0.050 0.000 0.957 136 L CA -0.713 54.094 54.840 -0.056 0.000 0.836 136 L CB 2.015 44.038 42.059 -0.061 0.000 1.324 136 L HN 0.157 nan 8.230 nan 0.000 0.406 137 M N 5.299 124.855 119.600 -0.073 0.000 2.259 137 M HA 0.705 5.195 4.480 0.017 0.000 0.304 137 M C -1.900 174.313 176.300 -0.147 0.000 1.019 137 M CA -0.585 54.662 55.300 -0.087 0.000 0.922 137 M CB 1.694 34.247 32.600 -0.079 0.000 1.600 137 M HN 0.402 nan 8.290 nan 0.000 0.433 138 V N 6.495 126.271 119.914 -0.229 0.000 2.417 138 V HA 0.463 4.593 4.120 0.017 0.000 0.291 138 V C -0.417 175.416 176.094 -0.435 0.000 1.024 138 V CA -0.646 61.431 62.300 -0.371 0.000 0.861 138 V CB 1.626 33.074 31.823 -0.625 0.000 0.985 138 V HN 0.813 nan 8.190 nan 0.000 0.436 139 L N 4.383 125.393 121.223 -0.354 0.000 2.287 139 L HA 0.598 4.948 4.340 0.017 0.000 0.287 139 L C -0.629 176.152 176.870 -0.148 0.000 1.022 139 L CA -0.271 54.295 54.840 -0.457 0.000 0.814 139 L CB 1.481 43.022 42.059 -0.864 0.000 1.217 139 L HN 0.558 nan 8.230 nan 0.000 0.420 140 D N 2.924 123.366 120.400 0.070 0.000 2.420 140 D HA 0.294 4.944 4.640 0.017 0.000 0.255 140 D C -0.316 176.139 176.300 0.259 0.000 1.185 140 D CA -0.138 53.950 54.000 0.147 0.000 0.904 140 D CB 1.333 42.221 40.800 0.147 0.000 1.102 140 D HN 0.588 nan 8.370 nan 0.000 0.534 141 T N 0.001 114.690 114.554 0.225 0.000 2.927 141 T HA 0.265 4.625 4.350 0.017 0.000 0.286 141 T C 1.350 176.225 174.700 0.293 0.000 1.040 141 T CA -0.811 61.385 62.100 0.160 0.000 1.010 141 T CB 1.235 70.064 68.868 -0.067 0.000 1.177 141 T HN 0.085 nan 8.240 nan 0.000 0.546 142 L N 0.772 122.126 121.223 0.219 0.000 2.051 142 L HA -0.066 4.284 4.340 0.017 0.000 0.214 142 L C 2.697 179.717 176.870 0.250 0.000 1.076 142 L CA 2.084 57.009 54.840 0.142 0.000 0.758 142 L CB -1.003 40.939 42.059 -0.196 0.000 0.890 142 L HN 0.848 nan 8.230 nan 0.000 0.433 143 R N -0.288 120.318 120.500 0.176 0.000 2.170 143 R HA -0.144 4.206 4.340 0.017 0.000 0.242 143 R C 1.773 177.998 176.300 -0.126 0.000 1.145 143 R CA 1.295 57.403 56.100 0.014 0.000 0.984 143 R CB -0.379 29.959 30.300 0.063 0.000 0.869 143 R HN 0.258 nan 8.270 nan 0.000 0.455 144 R N -0.715 119.761 120.500 -0.040 0.000 2.356 144 R HA 0.097 4.447 4.340 0.017 0.000 0.234 144 R C 0.083 176.079 176.300 -0.507 0.000 0.929 144 R CA 0.234 56.176 56.100 -0.264 0.000 1.084 144 R CB 0.024 30.145 30.300 -0.298 0.000 1.105 144 R HN 0.240 nan 8.270 nan 0.000 0.515 145 F N -1.096 118.764 119.950 -0.149 0.000 2.688 145 F HA 0.156 4.694 4.527 0.018 0.000 0.310 145 F C 0.401 176.175 175.800 -0.044 0.000 1.098 145 F CA -0.506 57.412 58.000 -0.138 0.000 1.228 145 F CB 0.339 39.288 39.000 -0.085 0.000 1.042 145 F HN 0.079 nan 8.300 nan 0.000 0.557 146 H N -1.954 117.103 119.070 -0.023 0.000 3.014 146 H HA 0.509 5.075 4.556 0.017 0.000 0.337 146 H C -0.376 174.925 175.328 -0.045 0.000 1.320 146 H CA -1.213 54.816 56.048 -0.030 0.000 1.128 146 H CB 0.758 30.508 29.762 -0.020 0.000 1.862 146 H HN 0.002 nan 8.280 nan 0.000 0.536 147 I N -1.418 119.141 120.570 -0.019 0.000 3.762 147 I HA 0.433 4.613 4.170 0.017 0.000 0.333 147 I C -0.682 175.463 176.117 0.048 0.000 1.566 147 I CA -0.496 60.762 61.300 -0.070 0.000 1.129 147 I CB 0.266 38.244 38.000 -0.038 0.000 1.218 147 I HN 0.292 nan 8.210 nan 0.000 0.456 148 E N 1.567 121.933 120.200 0.277 0.000 2.302 148 E HA 0.378 4.738 4.350 0.017 0.000 0.255 148 E C -0.645 176.076 176.600 0.202 0.000 1.099 148 E CA -0.700 55.835 56.400 0.225 0.000 0.929 148 E CB 0.972 30.784 29.700 0.187 0.000 1.203 148 E HN 0.106 nan 8.360 nan 0.000 0.459 149 E N 1.004 121.275 120.200 0.119 0.000 2.152 149 E HA 0.068 4.428 4.350 0.017 0.000 0.285 149 E C 0.175 176.833 176.600 0.097 0.000 1.043 149 E CA 0.167 56.623 56.400 0.093 0.000 0.839 149 E CB 0.480 30.210 29.700 0.051 0.000 1.069 149 E HN 0.312 nan 8.360 nan 0.000 0.399 150 E N 2.405 122.683 120.200 0.130 0.000 2.409 150 E HA -0.153 4.207 4.350 0.017 0.000 0.198 150 E C 0.442 177.061 176.600 0.033 0.000 1.024 150 E CA 0.702 57.149 56.400 0.079 0.000 0.861 150 E CB 0.021 29.801 29.700 0.134 0.000 0.788 150 E HN 0.455 nan 8.360 nan 0.000 0.521 151 N N 0.207 118.932 118.700 0.042 0.000 2.280 151 N HA 0.067 4.817 4.740 0.017 0.000 0.192 151 N C -0.106 175.413 175.510 0.015 0.000 1.109 151 N CA 0.003 53.071 53.050 0.029 0.000 0.855 151 N CB 0.644 39.153 38.487 0.036 0.000 0.974 151 N HN -0.063 nan 8.380 nan 0.000 0.482 152 A N 0.530 123.355 122.820 0.009 0.000 2.280 152 A HA 0.466 4.796 4.320 0.017 0.000 0.320 152 A C 1.298 178.874 177.584 -0.014 0.000 1.366 152 A CA -0.476 51.562 52.037 0.002 0.000 0.938 152 A CB 0.366 19.371 19.000 0.007 0.000 1.157 152 A HN 0.345 nan 8.150 nan 0.000 0.536 153 S N 2.887 118.579 115.700 -0.012 0.000 2.370 153 S HA -0.132 4.349 4.470 0.017 0.000 0.226 153 S C 1.862 176.448 174.600 -0.023 0.000 1.033 153 S CA 1.689 59.878 58.200 -0.018 0.000 1.011 153 S CB -0.755 62.438 63.200 -0.010 0.000 0.852 153 S HN 1.032 nan 8.310 nan 0.000 0.457 154 G N 2.937 111.727 108.800 -0.017 0.000 2.453 154 G HA2 -0.064 3.906 3.960 0.017 0.000 0.215 154 G HA3 -0.064 3.906 3.960 0.017 0.000 0.215 154 G C -0.587 174.296 174.900 -0.028 0.000 1.201 154 G CA 0.999 46.088 45.100 -0.019 0.000 0.784 154 G HN 0.527 nan 8.290 nan 0.000 0.545 155 P HA -0.077 nan 4.420 nan 0.000 0.215 155 P C 2.151 179.404 177.300 -0.077 0.000 1.157 155 P CA 1.232 64.311 63.100 -0.036 0.000 0.868 155 P CB -0.010 31.681 31.700 -0.015 0.000 0.788 156 M N -1.339 118.202 119.600 -0.098 0.000 2.374 156 M HA -0.015 4.476 4.480 0.017 0.000 0.264 156 M C 1.993 178.223 176.300 -0.115 0.000 1.067 156 M CA 1.176 56.381 55.300 -0.159 0.000 1.103 156 M CB -1.888 30.622 32.600 -0.150 0.000 1.402 156 M HN -0.112 nan 8.290 nan 0.000 0.444 157 A N 0.024 122.803 122.820 -0.069 0.000 1.930 157 A HA -0.183 4.147 4.320 0.017 0.000 0.217 157 A C 2.151 179.707 177.584 -0.046 0.000 1.175 157 A CA 1.335 53.346 52.037 -0.045 0.000 0.627 157 A CB -0.515 18.468 19.000 -0.029 0.000 0.815 157 A HN 0.584 nan 8.150 nan 0.000 0.443 158 Q N -0.562 119.206 119.800 -0.054 0.000 2.079 158 Q HA -0.077 4.273 4.340 0.017 0.000 0.200 158 Q C 2.153 178.119 176.000 -0.056 0.000 0.974 158 Q CA 1.473 57.245 55.803 -0.052 0.000 0.840 158 Q CB -0.337 28.372 28.738 -0.048 0.000 0.898 158 Q HN 0.473 nan 8.270 nan 0.000 0.430 159 V N 1.272 121.131 119.914 -0.091 0.000 2.261 159 V HA -0.261 3.869 4.120 0.017 0.000 0.246 159 V C 2.162 178.200 176.094 -0.093 0.000 1.047 159 V CA 1.679 63.911 62.300 -0.113 0.000 1.015 159 V CB -0.426 31.233 31.823 -0.275 0.000 0.642 159 V HN 0.347 nan 8.190 nan 0.000 0.446 160 I N 0.590 121.094 120.570 -0.111 0.000 2.315 160 I HA -0.138 4.042 4.170 0.017 0.000 0.248 160 I C 2.581 178.704 176.117 0.011 0.000 1.117 160 I CA 1.512 62.781 61.300 -0.052 0.000 1.404 160 I CB -0.953 37.030 38.000 -0.027 0.000 1.071 160 I HN 0.425 nan 8.210 nan 0.000 0.419 161 G N 0.891 109.691 108.800 0.001 0.000 2.442 161 G HA2 -0.228 3.742 3.960 0.017 0.000 0.219 161 G HA3 -0.228 3.742 3.960 0.017 0.000 0.219 161 G C 1.828 176.759 174.900 0.051 0.000 1.141 161 G CA 0.414 45.526 45.100 0.021 0.000 0.763 161 G HN 0.312 nan 8.290 nan 0.000 0.554 162 R N -0.544 119.992 120.500 0.059 0.000 2.115 162 R HA 0.123 4.473 4.340 0.017 0.000 0.230 162 R C 2.692 179.146 176.300 0.257 0.000 1.111 162 R CA 1.031 57.236 56.100 0.174 0.000 0.976 162 R CB -0.292 30.116 30.300 0.180 0.000 0.870 162 R HN 0.387 nan 8.270 nan 0.000 0.445 163 M N 0.303 119.986 119.600 0.139 0.000 2.175 163 M HA -0.132 4.358 4.480 0.017 0.000 0.264 163 M C 1.760 178.120 176.300 0.100 0.000 1.063 163 M CA 1.653 57.014 55.300 0.102 0.000 1.119 163 M CB -0.184 32.457 32.600 0.068 0.000 1.377 163 M HN 0.133 nan 8.290 nan 0.000 0.415 164 E N 0.778 121.038 120.200 0.100 0.000 2.110 164 E HA -0.146 4.214 4.350 0.017 0.000 0.193 164 E C 2.147 178.807 176.600 0.101 0.000 0.988 164 E CA 1.264 57.718 56.400 0.091 0.000 0.804 164 E CB -0.230 29.519 29.700 0.083 0.000 0.745 164 E HN 0.511 nan 8.360 nan 0.000 0.458 165 A N 1.380 124.280 122.820 0.133 0.000 1.902 165 A HA -0.169 4.161 4.320 0.017 0.000 0.217 165 A C 2.203 179.872 177.584 0.141 0.000 1.181 165 A CA 1.073 53.202 52.037 0.154 0.000 0.623 165 A CB -0.558 18.573 19.000 0.218 0.000 0.818 165 A HN 0.130 nan 8.150 nan 0.000 0.443 166 I N -0.412 120.239 120.570 0.134 0.000 2.202 166 I HA -0.264 3.916 4.170 0.017 0.000 0.242 166 I C 2.994 179.112 176.117 0.001 0.000 1.091 166 I CA 1.055 62.362 61.300 0.013 0.000 1.368 166 I CB -0.350 37.609 38.000 -0.068 0.000 1.058 166 I HN 0.364 nan 8.210 nan 0.000 0.410 167 A N 0.682 123.513 122.820 0.019 0.000 1.902 167 A HA -0.161 4.169 4.320 0.017 0.000 0.217 167 A C 2.512 180.106 177.584 0.016 0.000 1.181 167 A CA 1.900 53.941 52.037 0.008 0.000 0.623 167 A CB -0.796 18.212 19.000 0.015 0.000 0.818 167 A HN 0.441 nan 8.150 nan 0.000 0.443 168 A N -0.505 122.341 122.820 0.043 0.000 1.898 168 A HA -0.149 4.182 4.320 0.017 0.000 0.216 168 A C 1.935 179.524 177.584 0.008 0.000 1.181 168 A CA 1.974 54.047 52.037 0.061 0.000 0.620 168 A CB -0.537 18.533 19.000 0.116 0.000 0.819 168 A HN 0.453 nan 8.150 nan 0.000 0.442 169 D N -0.652 119.743 120.400 -0.010 0.000 2.123 169 D HA -0.108 4.542 4.640 0.017 0.000 0.200 169 D C 2.213 178.493 176.300 -0.032 0.000 0.976 169 D CA 2.107 56.086 54.000 -0.036 0.000 0.831 169 D CB -0.062 40.731 40.800 -0.013 0.000 0.974 169 D HN 0.514 nan 8.370 nan 0.000 0.469 170 T N -4.125 110.413 114.554 -0.027 0.000 3.051 170 T HA 0.302 4.662 4.350 0.017 0.000 0.255 170 T C 1.738 176.421 174.700 -0.028 0.000 1.085 170 T CA 0.987 63.068 62.100 -0.032 0.000 1.109 170 T CB 0.515 69.358 68.868 -0.042 0.000 0.921 170 T HN 0.178 nan 8.240 nan 0.000 0.488 171 G N 0.416 109.203 108.800 -0.022 0.000 2.195 171 G HA2 -0.273 3.697 3.960 0.017 0.000 0.246 171 G HA3 -0.273 3.697 3.960 0.017 0.000 0.246 171 G C 0.383 175.262 174.900 -0.034 0.000 0.984 171 G CA -0.093 44.993 45.100 -0.024 0.000 0.633 171 G HN 0.916 nan 8.290 nan 0.000 0.525 172 C N 2.999 122.278 119.300 -0.035 0.000 2.464 172 C HA 0.696 5.166 4.460 0.017 0.000 0.370 172 C C 1.328 176.290 174.990 -0.048 0.000 1.267 172 C CA 0.197 59.189 59.018 -0.043 0.000 1.781 172 C CB -0.641 27.073 27.740 -0.042 0.000 2.431 172 C HN 0.554 nan 8.230 nan 0.000 0.556 173 S N 5.469 121.131 115.700 -0.063 0.000 2.585 173 S HA 0.479 4.960 4.470 0.017 0.000 0.273 173 S C -0.258 174.298 174.600 -0.074 0.000 1.339 173 S CA -0.109 58.044 58.200 -0.077 0.000 1.028 173 S CB 0.460 63.588 63.200 -0.120 0.000 0.906 173 S HN 0.714 nan 8.310 nan 0.000 0.528 174 I N 2.089 122.623 120.570 -0.060 0.000 2.466 174 I HA 0.387 4.567 4.170 0.017 0.000 0.289 174 I C -1.093 175.002 176.117 -0.037 0.000 1.026 174 I CA -0.655 60.617 61.300 -0.046 0.000 1.078 174 I CB 1.860 39.855 38.000 -0.009 0.000 1.249 174 I HN 0.235 nan 8.210 nan 0.000 0.429 175 V N 6.829 126.705 119.914 -0.064 0.000 2.487 175 V HA 0.448 4.578 4.120 0.017 0.000 0.298 175 V C -0.593 175.484 176.094 -0.028 0.000 1.028 175 V CA -0.634 61.627 62.300 -0.065 0.000 0.860 175 V CB 1.553 33.335 31.823 -0.067 0.000 0.991 175 V HN 0.517 nan 8.190 nan 0.000 0.427 176 F N 4.515 124.440 119.950 -0.041 0.000 2.480 176 F HA 0.824 5.361 4.527 0.018 0.000 0.329 176 F C -0.691 175.105 175.800 -0.007 0.000 1.091 176 F CA -1.313 56.637 58.000 -0.084 0.000 0.972 176 F CB 0.876 39.815 39.000 -0.101 0.000 1.150 176 F HN 0.211 nan 8.300 nan 0.000 0.467 177 L N 2.957 124.312 121.223 0.221 0.000 2.399 177 L HA 0.449 4.799 4.340 0.017 0.000 0.266 177 L C -0.933 176.109 176.870 0.286 0.000 1.114 177 L CA -0.697 54.232 54.840 0.149 0.000 0.804 177 L CB 1.229 43.315 42.059 0.045 0.000 1.146 177 L HN 0.831 nan 8.230 nan 0.000 0.451 178 H N 1.002 120.113 119.070 0.068 0.000 2.966 178 H HA 0.352 4.918 4.556 0.017 0.000 0.347 178 H C -0.921 174.418 175.328 0.018 0.000 1.048 178 H CA -0.581 55.516 56.048 0.082 0.000 1.295 178 H CB 0.938 30.861 29.762 0.268 0.000 1.744 178 H HN 0.417 nan 8.280 nan 0.000 0.513 179 H N 3.341 122.225 119.070 -0.310 0.000 2.690 179 H HA 0.419 4.986 4.556 0.017 0.000 0.314 179 H C 0.656 175.728 175.328 -0.428 0.000 1.069 179 H CA 0.377 56.273 56.048 -0.254 0.000 1.436 179 H CB 0.797 30.487 29.762 -0.120 0.000 1.462 179 H HN 0.825 nan 8.280 nan 0.000 0.511 202 L N -0.166 121.053 121.223 -0.007 0.000 2.717 202 L HA 0.487 4.838 4.340 0.017 0.000 0.239 202 L C 1.710 178.592 176.870 0.019 0.000 1.086 202 L CA 1.679 56.501 54.840 -0.030 0.000 0.897 202 L CB 1.349 43.333 42.059 -0.126 0.000 1.214 202 L HN 0.207 nan 8.230 nan 0.000 0.508 203 V N -0.743 119.182 119.914 0.017 0.000 2.951 203 V HA -0.061 4.069 4.120 0.017 0.000 0.255 203 V C 1.515 177.616 176.094 0.011 0.000 1.088 203 V CA 1.438 63.748 62.300 0.017 0.000 1.109 203 V CB -0.177 31.647 31.823 0.001 0.000 0.724 203 V HN 0.380 nan 8.190 nan 0.000 0.471 204 D N 0.584 120.989 120.400 0.009 0.000 2.310 204 D HA -0.092 4.559 4.640 0.017 0.000 0.212 204 D C 1.604 177.912 176.300 0.014 0.000 0.965 204 D CA 1.310 55.314 54.000 0.006 0.000 0.879 204 D CB -0.300 40.501 40.800 0.002 0.000 0.921 204 D HN 0.647 nan 8.370 nan 0.000 0.510 205 N N -0.447 118.267 118.700 0.025 0.000 2.236 205 N HA 0.060 4.810 4.740 0.017 0.000 0.196 205 N C -0.198 175.350 175.510 0.063 0.000 1.114 205 N CA -0.161 52.910 53.050 0.035 0.000 0.859 205 N CB 1.178 39.680 38.487 0.025 0.000 0.982 205 N HN 0.011 nan 8.380 nan 0.000 0.493 206 I N 0.503 121.111 120.570 0.064 0.000 2.493 206 I HA 0.236 4.416 4.170 0.017 0.000 0.298 206 I C 1.066 177.215 176.117 0.053 0.000 0.998 206 I CA -0.373 60.974 61.300 0.077 0.000 1.137 206 I CB 1.961 40.002 38.000 0.067 0.000 1.310 206 I HN -0.030 nan 8.210 nan 0.000 0.445 207 R N 2.689 123.240 120.500 0.085 0.000 2.265 207 R HA 0.047 4.397 4.340 0.017 0.000 0.194 207 R C -0.624 175.756 176.300 0.134 0.000 0.931 207 R CA 0.401 56.550 56.100 0.081 0.000 1.032 207 R CB 0.585 30.941 30.300 0.093 0.000 0.980 207 R HN 0.613 nan 8.270 nan 0.000 0.497 208 W N 1.419 122.689 121.300 -0.050 0.000 2.781 208 W HA 0.299 4.969 4.660 0.016 0.000 0.333 208 W C -1.309 175.153 176.519 -0.094 0.000 1.047 208 W CA -0.532 56.775 57.345 -0.063 0.000 1.236 208 W CB 1.293 30.725 29.460 -0.047 0.000 1.394 208 W HN -0.237 nan 8.180 nan 0.000 0.466 209 Q N 4.394 123.753 119.800 -0.734 0.000 2.289 209 Q HA 0.553 4.903 4.340 0.017 0.000 0.270 209 Q C -1.021 174.403 176.000 -0.960 0.000 1.038 209 Q CA -0.447 54.945 55.803 -0.685 0.000 0.812 209 Q CB 2.129 30.682 28.738 -0.309 0.000 1.300 209 Q HN 0.536 nan 8.270 nan 0.000 0.427 210 S N 2.083 117.271 115.700 -0.853 0.000 2.677 210 S HA 0.849 5.329 4.470 0.017 0.000 0.304 210 S C -1.070 173.425 174.600 -0.175 0.000 1.108 210 S CA -0.517 57.301 58.200 -0.635 0.000 0.944 210 S CB 1.319 64.175 63.200 -0.574 0.000 1.127 210 S HN 0.646 nan 8.310 nan 0.000 0.511 211 Y N -1.159 119.061 120.300 -0.134 0.000 2.655 211 Y HA 0.874 5.434 4.550 0.017 0.000 0.336 211 Y C -2.018 173.969 175.900 0.145 0.000 1.154 211 Y CA -1.627 56.472 58.100 -0.001 0.000 1.055 211 Y CB 0.695 39.114 38.460 -0.070 0.000 1.295 211 Y HN 0.663 nan 8.280 nan 0.000 0.465 212 L N 1.776 123.185 121.223 0.310 0.000 2.408 212 L HA 0.784 5.134 4.340 0.017 0.000 0.268 212 L C -1.075 175.986 176.870 0.320 0.000 0.986 212 L CA -0.497 54.505 54.840 0.270 0.000 0.820 212 L CB 2.325 44.516 42.059 0.220 0.000 1.303 212 L HN 0.832 nan 8.230 nan 0.000 0.411 213 S N 1.361 117.227 115.700 0.277 0.000 2.720 213 S HA 0.442 4.922 4.470 0.017 0.000 0.278 213 S C -0.658 174.072 174.600 0.217 0.000 1.172 213 S CA -0.646 57.685 58.200 0.218 0.000 1.019 213 S CB 1.466 64.779 63.200 0.189 0.000 1.049 213 S HN 0.543 nan 8.310 nan 0.000 0.483 214 S N 3.397 119.218 115.700 0.202 0.000 2.560 214 S HA 0.134 4.614 4.470 0.017 0.000 0.284 214 S C 0.467 175.239 174.600 0.287 0.000 1.327 214 S CA -0.235 58.105 58.200 0.233 0.000 1.055 214 S CB 0.175 63.468 63.200 0.155 0.000 0.868 214 S HN 0.788 nan 8.310 nan 0.000 0.506 215 M N 4.053 123.886 119.600 0.388 0.000 2.284 215 M HA 0.022 4.512 4.480 0.017 0.000 0.351 215 M C 0.558 176.989 176.300 0.218 0.000 1.443 215 M CA 0.091 55.617 55.300 0.377 0.000 1.031 215 M CB 0.102 32.829 32.600 0.212 0.000 1.893 215 M HN 0.831 nan 8.290 nan 0.000 0.456 216 T N 1.542 116.219 114.554 0.205 0.000 2.881 216 T HA 0.327 4.687 4.350 0.017 0.000 0.278 216 T C 0.956 175.719 174.700 0.104 0.000 0.982 216 T CA -0.616 61.563 62.100 0.133 0.000 0.989 216 T CB 1.345 70.286 68.868 0.122 0.000 1.058 216 T HN 0.741 nan 8.240 nan 0.000 0.529 217 S N 0.628 116.372 115.700 0.074 0.000 2.370 217 S HA -0.086 4.394 4.470 0.017 0.000 0.226 217 S C 2.492 177.127 174.600 0.058 0.000 1.033 217 S CA 1.194 59.427 58.200 0.055 0.000 1.011 217 S CB -1.046 62.179 63.200 0.040 0.000 0.852 217 S HN 0.888 nan 8.310 nan 0.000 0.457 218 A N 1.513 124.373 122.820 0.068 0.000 1.908 218 A HA -0.174 4.156 4.320 0.017 0.000 0.218 218 A C 1.994 179.640 177.584 0.102 0.000 1.181 218 A CA 1.597 53.676 52.037 0.069 0.000 0.627 218 A CB -0.537 18.503 19.000 0.067 0.000 0.818 218 A HN 0.584 nan 8.150 nan 0.000 0.445 219 E N -0.334 119.963 120.200 0.161 0.000 2.152 219 E HA -0.002 4.358 4.350 0.017 0.000 0.192 219 E C 2.272 178.987 176.600 0.191 0.000 0.983 219 E CA 0.706 57.271 56.400 0.274 0.000 0.818 219 E CB -0.259 29.684 29.700 0.404 0.000 0.758 219 E HN 0.623 nan 8.360 nan 0.000 0.467 220 A N 1.848 124.705 122.820 0.061 0.000 1.902 220 A HA -0.206 4.124 4.320 0.017 0.000 0.217 220 A C 1.937 179.515 177.584 -0.010 0.000 1.181 220 A CA 1.317 53.337 52.037 -0.030 0.000 0.623 220 A CB -0.249 18.742 19.000 -0.015 0.000 0.818 220 A HN 0.069 nan 8.150 nan 0.000 0.443 221 E N -0.099 120.106 120.200 0.008 0.000 2.150 221 E HA -0.164 4.196 4.350 0.017 0.000 0.193 221 E C 1.709 178.282 176.600 -0.044 0.000 0.985 221 E CA 1.354 57.745 56.400 -0.015 0.000 0.814 221 E CB -0.411 29.284 29.700 -0.007 0.000 0.752 221 E HN 0.722 nan 8.360 nan 0.000 0.466 222 E N -0.419 119.764 120.200 -0.029 0.000 2.208 222 E HA -0.107 4.253 4.350 0.017 0.000 0.193 222 E C 0.604 176.987 176.600 -0.361 0.000 0.988 222 E CA 0.687 56.996 56.400 -0.152 0.000 0.828 222 E CB -0.111 29.538 29.700 -0.086 0.000 0.763 222 E HN 0.277 nan 8.360 nan 0.000 0.478 223 W N -0.583 120.629 121.300 -0.146 0.000 3.123 223 W HA 0.401 5.071 4.660 0.016 0.000 0.383 223 W C 0.972 177.346 176.519 -0.242 0.000 1.102 223 W CA 0.303 57.515 57.345 -0.222 0.000 1.865 223 W CB 0.694 29.903 29.460 -0.419 0.000 1.111 223 W HN 0.178 nan 8.180 nan 0.000 0.621 224 G N 0.687 109.453 108.800 -0.057 0.000 2.160 224 G HA2 -0.273 3.697 3.960 0.017 0.000 0.251 224 G HA3 -0.273 3.697 3.960 0.017 0.000 0.251 224 G C -0.258 174.593 174.900 -0.082 0.000 1.008 224 G CA 0.167 45.228 45.100 -0.066 0.000 0.724 224 G HN 0.058 nan 8.290 nan 0.000 0.514 225 V N 2.195 122.040 119.914 -0.114 0.000 2.370 225 V HA 0.453 4.583 4.120 0.017 0.000 0.279 225 V C 0.350 176.422 176.094 -0.036 0.000 1.029 225 V CA -0.510 61.715 62.300 -0.125 0.000 0.870 225 V CB 1.444 33.094 31.823 -0.288 0.000 0.984 225 V HN 0.481 nan 8.190 nan 0.000 0.451 226 D N 2.813 123.217 120.400 0.007 0.000 2.362 226 D HA 0.115 4.766 4.640 0.017 0.000 0.242 226 D C -0.007 176.320 176.300 0.044 0.000 1.132 226 D CA -0.428 53.586 54.000 0.023 0.000 0.907 226 D CB 0.497 41.315 40.800 0.030 0.000 1.195 226 D HN 0.493 nan 8.370 nan 0.000 0.429 227 D N -0.914 119.507 120.400 0.035 0.000 2.325 227 D HA 0.100 4.750 4.640 0.017 0.000 0.237 227 D C 0.709 177.042 176.300 0.056 0.000 1.328 227 D CA 1.311 55.336 54.000 0.042 0.000 0.918 227 D CB 0.339 41.156 40.800 0.029 0.000 1.156 227 D HN 0.739 nan 8.370 nan 0.000 0.485 228 D N -1.515 118.914 120.400 0.048 0.000 2.758 228 D HA -0.265 4.385 4.640 0.017 0.000 0.191 228 D C 0.590 176.939 176.300 0.082 0.000 1.036 228 D CA 1.299 55.327 54.000 0.046 0.000 1.030 228 D CB -0.833 39.994 40.800 0.044 0.000 1.109 228 D HN 0.348 nan 8.370 nan 0.000 0.430 229 Q N -0.570 119.316 119.800 0.144 0.000 2.280 229 Q HA 0.218 4.568 4.340 0.017 0.000 0.228 229 Q C 2.089 178.296 176.000 0.345 0.000 0.857 229 Q CA 0.791 56.772 55.803 0.298 0.000 0.939 229 Q CB 0.179 29.118 28.738 0.335 0.000 1.114 229 Q HN 0.812 nan 8.270 nan 0.000 0.514 230 R N 1.377 122.002 120.500 0.209 0.000 2.193 230 R HA -0.081 4.270 4.340 0.017 0.000 0.229 230 R C 1.771 178.180 176.300 0.182 0.000 1.110 230 R CA 1.124 57.364 56.100 0.234 0.000 0.988 230 R CB -0.470 29.901 30.300 0.118 0.000 0.871 230 R HN 0.117 nan 8.270 nan 0.000 0.458 231 R N 0.120 120.617 120.500 -0.005 0.000 2.241 231 R HA -0.092 4.258 4.340 0.017 0.000 0.224 231 R C 0.996 177.144 176.300 -0.255 0.000 1.101 231 R CA 1.330 57.329 56.100 -0.168 0.000 0.995 231 R CB -0.566 29.531 30.300 -0.339 0.000 0.870 231 R HN 0.298 nan 8.270 nan 0.000 0.463 232 F N 0.205 120.075 119.950 -0.134 0.000 2.710 232 F HA 0.245 4.782 4.527 0.016 0.000 0.298 232 F C 0.272 175.679 175.800 -0.655 0.000 1.137 232 F CA -0.067 57.656 58.000 -0.462 0.000 1.444 232 F CB 0.273 38.819 39.000 -0.756 0.000 1.111 232 F HN -0.156 nan 8.300 nan 0.000 0.580 233 F N -0.715 119.342 119.950 0.179 0.000 2.522 233 F HA 0.631 5.167 4.527 0.016 0.000 0.324 233 F C -0.304 175.685 175.800 0.314 0.000 1.077 233 F CA -1.609 56.511 58.000 0.200 0.000 0.944 233 F CB 1.438 40.438 39.000 -0.001 0.000 1.175 233 F HN -0.537 nan 8.300 nan 0.000 0.468 234 V N 1.478 121.761 119.914 0.616 0.000 2.888 234 V HA 0.595 4.725 4.120 0.017 0.000 0.309 234 V C -0.854 175.466 176.094 0.378 0.000 1.114 234 V CA -1.304 61.288 62.300 0.487 0.000 0.940 234 V CB 2.155 34.179 31.823 0.334 0.000 1.021 234 V HN 0.780 nan 8.190 nan 0.000 0.426 235 R N 2.462 122.975 120.500 0.023 0.000 2.532 235 R HA 0.793 5.143 4.340 0.017 0.000 0.295 235 R C -1.515 174.675 176.300 -0.183 0.000 0.968 235 R CA -0.455 55.353 56.100 -0.486 0.000 0.916 235 R CB 1.966 31.547 30.300 -1.198 0.000 1.124 235 R HN 0.573 nan 8.270 nan 0.000 0.463 236 F N 1.047 120.709 119.950 -0.479 0.000 2.495 236 F HA 0.770 5.306 4.527 0.016 0.000 0.327 236 F C -0.619 174.855 175.800 -0.544 0.000 1.103 236 F CA -0.533 57.216 58.000 -0.418 0.000 0.949 236 F CB 2.302 41.280 39.000 -0.037 0.000 1.142 236 F HN 0.851 nan 8.300 nan 0.000 0.457 237 G N 3.251 111.063 108.800 -1.646 0.000 2.646 237 G HA2 0.504 4.474 3.960 0.017 0.000 0.291 237 G HA3 0.504 4.474 3.960 0.017 0.000 0.291 237 G C -2.412 171.826 174.900 -1.103 0.000 1.445 237 G CA -0.785 43.601 45.100 -1.191 0.000 0.814 237 G HN 0.563 nan 8.290 nan 0.000 0.495 238 V N 1.702 121.311 119.914 -0.507 0.000 2.348 238 V HA 0.344 4.474 4.120 0.017 0.000 0.270 238 V C 1.314 177.292 176.094 -0.195 0.000 1.037 238 V CA 0.400 62.427 62.300 -0.455 0.000 0.872 238 V CB 0.981 32.612 31.823 -0.320 0.000 1.002 238 V HN 1.011 nan 8.190 nan 0.000 0.464 239 S N 3.314 118.924 115.700 -0.150 0.000 2.478 239 S HA 0.166 4.646 4.470 0.017 0.000 0.222 239 S C 0.590 175.102 174.600 -0.146 0.000 1.008 239 S CA 0.029 58.191 58.200 -0.063 0.000 0.928 239 S CB 0.178 63.366 63.200 -0.020 0.000 0.781 239 S HN 0.640 nan 8.310 nan 0.000 0.518 240 K N 0.410 120.661 120.400 -0.247 0.000 2.565 240 K HA 0.672 5.002 4.320 0.017 0.000 0.249 240 K C -1.785 174.687 176.600 -0.214 0.000 0.958 240 K CA -0.376 55.794 56.287 -0.196 0.000 0.806 240 K CB 1.813 34.216 32.500 -0.162 0.000 1.194 240 K HN 0.268 nan 8.250 nan 0.000 0.434 241 A N 2.958 125.716 122.820 -0.104 0.000 2.604 241 A HA 0.425 4.755 4.320 0.017 0.000 0.295 241 A C -0.957 176.573 177.584 -0.091 0.000 1.067 241 A CA -0.742 51.291 52.037 -0.007 0.000 0.683 241 A CB 1.453 20.490 19.000 0.062 0.000 1.281 241 A HN 0.802 nan 8.150 nan 0.000 0.407 242 N N -0.976 117.600 118.700 -0.206 0.000 2.397 242 N HA 0.196 4.946 4.740 0.017 0.000 0.190 242 N C -0.879 174.213 175.510 -0.696 0.000 1.099 242 N CA 1.068 53.776 53.050 -0.570 0.000 0.876 242 N CB 0.450 38.352 38.487 -0.975 0.000 1.143 242 N HN 0.657 nan 8.380 nan 0.000 0.468 243 Y N -0.164 120.236 120.300 0.167 0.000 2.634 243 Y HA 0.614 5.178 4.550 0.024 0.000 0.340 243 Y C 0.844 176.878 175.900 0.224 0.000 1.058 243 Y CA -1.046 57.174 58.100 0.200 0.000 1.081 243 Y CB 1.262 39.858 38.460 0.227 0.000 1.295 243 Y HN 0.086 nan 8.280 nan 0.000 0.487 244 G N 0.060 109.086 108.800 0.378 0.000 2.712 244 G HA2 0.344 4.314 3.960 0.017 0.000 0.686 244 G HA3 0.344 4.314 3.960 0.017 0.000 0.686 244 G C -0.674 174.256 174.900 0.051 0.000 1.321 244 G CA -0.759 44.411 45.100 0.117 0.000 0.813 244 G HN 1.146 nan 8.290 nan 0.000 0.599 245 A N 1.733 124.555 122.820 0.003 0.000 2.425 245 A HA 0.698 5.028 4.320 0.017 0.000 0.242 245 A C -1.276 176.326 177.584 0.030 0.000 1.077 245 A CA -0.196 51.854 52.037 0.023 0.000 0.781 245 A CB -0.283 18.728 19.000 0.018 0.000 1.020 245 A HN 0.780 nan 8.150 nan 0.000 0.494 246 P HA 0.107 nan 4.420 nan 0.000 0.264 246 P C -0.854 176.491 177.300 0.075 0.000 1.183 246 P CA 0.460 63.586 63.100 0.044 0.000 0.763 246 P CB 0.102 31.809 31.700 0.013 0.000 0.807 247 F N 3.437 123.347 119.950 -0.067 0.000 2.405 247 F HA 0.551 5.087 4.527 0.014 0.000 0.355 247 F C 0.051 175.789 175.800 -0.105 0.000 1.121 247 F CA -0.941 57.011 58.000 -0.079 0.000 1.112 247 F CB 0.572 39.519 39.000 -0.089 0.000 1.126 247 F HN 0.324 nan 8.300 nan 0.000 0.481 248 A N 4.914 127.376 122.820 -0.598 0.000 2.409 248 A HA 0.258 4.588 4.320 0.017 0.000 0.262 248 A C -0.209 176.996 177.584 -0.632 0.000 1.113 248 A CA -0.652 51.103 52.037 -0.469 0.000 0.790 248 A CB -0.112 18.686 19.000 -0.337 0.000 1.046 248 A HN 0.738 nan 8.150 nan 0.000 0.496 249 D N 1.129 121.296 120.400 -0.390 0.000 2.506 249 D HA 0.178 4.828 4.640 0.017 0.000 0.234 249 D C 0.360 176.340 176.300 -0.534 0.000 1.143 249 D CA 1.138 54.879 54.000 -0.432 0.000 0.871 249 D CB 0.342 40.929 40.800 -0.355 0.000 1.190 249 D HN 0.481 nan 8.370 nan 0.000 0.459 250 R N 1.150 121.295 120.500 -0.592 0.000 2.670 250 R HA 0.426 4.776 4.340 0.017 0.000 0.289 250 R C -0.846 174.955 176.300 -0.831 0.000 0.965 250 R CA -0.841 54.873 56.100 -0.643 0.000 0.899 250 R CB 1.580 31.528 30.300 -0.587 0.000 1.173 250 R HN 0.412 nan 8.270 nan 0.000 0.456 251 W N 2.890 123.858 121.300 -0.554 0.000 2.391 251 W HA 0.408 5.079 4.660 0.018 0.000 0.311 251 W C -0.558 175.800 176.519 -0.269 0.000 1.087 251 W CA -0.327 56.782 57.345 -0.393 0.000 1.209 251 W CB 0.918 30.148 29.460 -0.384 0.000 1.273 251 W HN 0.375 nan 8.180 nan 0.000 0.482 252 F N 2.534 122.726 119.950 0.402 0.000 2.522 252 F HA 0.525 5.061 4.527 0.016 0.000 0.324 252 F C 0.460 176.434 175.800 0.290 0.000 1.077 252 F CA -1.442 56.727 58.000 0.281 0.000 0.944 252 F CB 1.670 40.772 39.000 0.169 0.000 1.175 252 F HN 0.093 nan 8.300 nan 0.000 0.468 253 R N 2.114 122.848 120.500 0.390 0.000 2.407 253 R HA 0.478 4.828 4.340 0.017 0.000 0.303 253 R C -0.811 175.487 176.300 -0.003 0.000 0.981 253 R CA -0.801 55.304 56.100 0.007 0.000 0.905 253 R CB 1.051 31.273 30.300 -0.130 0.000 1.099 253 R HN 0.721 nan 8.270 nan 0.000 0.459 254 R N 3.420 123.857 120.500 -0.106 0.000 2.210 254 R HA 0.206 4.556 4.340 0.017 0.000 0.338 254 R C -0.157 176.083 176.300 -0.099 0.000 1.062 254 R CA -0.254 55.838 56.100 -0.012 0.000 0.902 254 R CB 0.576 30.893 30.300 0.030 0.000 1.050 254 R HN 0.552 nan 8.270 nan 0.000 0.461 255 H N 0.659 119.743 119.070 0.024 0.000 2.669 255 H HA 0.139 4.705 4.556 0.017 0.000 0.318 255 H C -0.127 175.239 175.328 0.063 0.000 1.429 255 H CA -0.769 55.304 56.048 0.043 0.000 1.460 255 H CB 0.930 30.726 29.762 0.056 0.000 1.784 255 H HN 0.467 nan 8.280 nan 0.000 0.750 256 D N -0.036 120.496 120.400 0.220 0.000 2.571 256 D HA -0.030 4.620 4.640 0.017 0.000 0.231 256 D C 1.291 177.670 176.300 0.133 0.000 1.133 256 D CA 1.656 55.745 54.000 0.148 0.000 0.862 256 D CB 0.596 41.474 40.800 0.131 0.000 1.179 256 D HN 0.879 nan 8.370 nan 0.000 0.474 257 G N 1.769 110.626 108.800 0.096 0.000 2.220 257 G HA2 -0.287 3.683 3.960 0.017 0.000 0.269 257 G HA3 -0.287 3.683 3.960 0.017 0.000 0.269 257 G C 1.055 175.989 174.900 0.057 0.000 0.977 257 G CA 0.540 45.689 45.100 0.081 0.000 0.634 257 G HN 1.364 nan 8.290 nan 0.000 0.539 258 G N -2.252 106.584 108.800 0.061 0.000 2.176 258 G HA2 -0.006 3.964 3.960 0.017 0.000 0.232 258 G HA3 -0.006 3.964 3.960 0.017 0.000 0.232 258 G C 0.533 175.440 174.900 0.012 0.000 0.986 258 G CA 0.486 45.608 45.100 0.037 0.000 0.643 258 G HN 1.674 nan 8.290 nan 0.000 0.522 259 V N 2.034 121.948 119.914 0.000 0.000 2.617 259 V HA 0.267 4.398 4.120 0.017 0.000 0.304 259 V C 1.210 177.256 176.094 -0.080 0.000 1.040 259 V CA 0.479 62.708 62.300 -0.117 0.000 1.149 259 V CB 0.965 32.616 31.823 -0.286 0.000 0.914 259 V HN 0.358 nan 8.190 nan 0.000 0.487 260 L N 6.330 127.447 121.223 -0.177 0.000 2.289 260 L HA 0.595 4.945 4.340 0.017 0.000 0.285 260 L C 0.200 176.935 176.870 -0.225 0.000 1.049 260 L CA -0.396 54.341 54.840 -0.172 0.000 0.804 260 L CB 0.990 42.812 42.059 -0.394 0.000 1.195 260 L HN 0.515 nan 8.230 nan 0.000 0.428 261 K N 2.963 123.380 120.400 0.028 0.000 2.477 261 K HA 0.393 4.723 4.320 0.017 0.000 0.255 261 K C -2.045 174.758 176.600 0.339 0.000 0.952 261 K CA -1.957 54.368 56.287 0.064 0.000 0.826 261 K CB 2.378 34.865 32.500 -0.021 0.000 1.331 261 K HN 0.016 nan 8.250 nan 0.000 0.437 262 P HA -0.242 nan 4.420 nan 0.000 0.214 262 P C -0.586 176.924 177.300 0.349 0.000 1.172 262 P CA 2.061 65.416 63.100 0.425 0.000 0.925 262 P CB 0.084 31.944 31.700 0.267 0.000 0.793 263 A N -2.075 120.911 122.820 0.276 0.000 1.786 263 A HA -0.130 4.200 4.320 0.017 0.000 0.237 263 A C 0.164 177.877 177.584 0.215 0.000 1.309 263 A CA 0.068 52.261 52.037 0.261 0.000 0.713 263 A CB -1.989 17.213 19.000 0.338 0.000 1.194 263 A HN 0.061 nan 8.150 nan 0.000 0.252 264 V N 3.623 123.624 119.914 0.146 0.000 2.572 264 V HA 0.382 4.512 4.120 0.017 0.000 0.291 264 V C 0.963 177.096 176.094 0.066 0.000 1.039 264 V CA 0.400 62.760 62.300 0.101 0.000 1.055 264 V CB 0.916 32.795 31.823 0.093 0.000 0.969 264 V HN 0.616 nan 8.190 nan 0.000 0.482 265 L N 4.417 125.659 121.223 0.031 0.000 2.313 265 L HA 0.702 5.052 4.340 0.017 0.000 0.268 265 L C -0.089 176.947 176.870 0.276 0.000 1.010 265 L CA -0.717 54.144 54.840 0.033 0.000 0.814 265 L CB 1.760 43.683 42.059 -0.227 0.000 1.304 265 L HN 0.584 nan 8.230 nan 0.000 0.441 266 E N 0.440 120.810 120.200 0.284 0.000 2.266 266 E HA 0.416 4.776 4.350 0.017 0.000 0.268 266 E C -1.237 175.387 176.600 0.040 0.000 0.879 266 E CA -0.975 55.558 56.400 0.222 0.000 0.762 266 E CB 2.425 32.172 29.700 0.078 0.000 1.199 266 E HN 0.387 nan 8.360 nan 0.000 0.422 267 R N 1.657 121.983 120.500 -0.290 0.000 2.570 267 R HA 0.024 4.374 4.340 0.017 0.000 0.277 267 R C 0.009 176.118 176.300 -0.319 0.000 1.039 267 R CA 0.017 55.739 56.100 -0.631 0.000 1.065 267 R CB 0.408 30.301 30.300 -0.679 0.000 0.964 267 R HN 0.304 nan 8.270 nan 0.000 0.428 268 Q N 3.300 122.914 119.800 -0.311 0.000 2.423 268 Q HA 0.048 4.399 4.340 0.017 0.000 0.235 268 Q C 0.586 176.484 176.000 -0.170 0.000 1.100 268 Q CA 0.086 55.780 55.803 -0.182 0.000 0.908 268 Q CB 1.133 29.784 28.738 -0.146 0.000 1.312 268 Q HN 0.466 nan 8.270 nan 0.000 0.497 269 R N 1.569 121.987 120.500 -0.137 0.000 2.097 269 R HA -0.113 4.237 4.340 0.017 0.000 0.236 269 R C 0.352 176.598 176.300 -0.090 0.000 1.135 269 R CA 1.481 57.513 56.100 -0.113 0.000 0.934 269 R CB 0.036 30.285 30.300 -0.085 0.000 0.846 269 R HN 0.256 nan 8.270 nan 0.000 0.431 270 K N 1.237 121.593 120.400 -0.072 0.000 2.183 270 K HA 0.203 4.533 4.320 0.017 0.000 0.274 270 K C -0.267 176.299 176.600 -0.057 0.000 1.009 270 K CA -0.344 55.908 56.287 -0.057 0.000 0.888 270 K CB 1.830 34.304 32.500 -0.044 0.000 1.078 270 K HN 0.179 nan 8.250 nan 0.000 0.459 271 S N 1.937 117.606 115.700 -0.051 0.000 2.569 271 S HA 0.017 4.497 4.470 0.017 0.000 0.274 271 S C 0.625 175.203 174.600 -0.036 0.000 1.353 271 S CA -0.130 58.042 58.200 -0.046 0.000 1.023 271 S CB 0.776 63.953 63.200 -0.038 0.000 0.876 271 S HN 0.594 nan 8.310 nan 0.000 0.540 272 K N 0.943 121.324 120.400 -0.032 0.000 2.404 272 K HA 0.278 4.608 4.320 0.017 0.000 0.194 272 K C 0.960 177.549 176.600 -0.018 0.000 1.023 272 K CA 0.354 56.627 56.287 -0.024 0.000 1.094 272 K CB 0.219 32.706 32.500 -0.022 0.000 0.841 272 K HN 0.821 nan 8.250 nan 0.000 0.523 273 G N 0.004 108.793 108.800 -0.018 0.000 2.512 273 G HA2 0.185 4.155 3.960 0.017 0.000 0.186 273 G HA3 0.185 4.155 3.960 0.017 0.000 0.186 273 G C -1.628 173.263 174.900 -0.014 0.000 1.189 273 G CA -0.637 44.455 45.100 -0.014 0.000 0.994 273 G HN -0.140 nan 8.290 nan 0.000 0.506 274 V N 2.863 122.771 119.914 -0.011 0.000 2.313 274 V HA 0.457 4.587 4.120 0.017 0.000 0.278 274 V C -1.348 174.742 176.094 -0.008 0.000 1.017 274 V CA -0.862 61.432 62.300 -0.010 0.000 0.823 274 V CB 0.223 32.041 31.823 -0.008 0.000 1.010 274 V HN 0.637 nan 8.190 nan 0.000 0.443 275 P HA 0.000 nan 4.420 nan 0.000 0.216 275 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 275 P CB 0.000 31.695 31.700 -0.009 0.000 0.726