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 2eih_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRAVVMRARG GPEVLEVADL PVPEPGPKEV RVRLKAAALN HLDVWVRKGV DATA SEQUENCE ASPKLPLPHV LGADGSGVVD AVGPGVEGFA PGDEVVINPG LSCGRCERCL DATA SEQUENCE AGEDNLCPRY QILGEHRHGT YAEYVVLPEA NLAPKPKNLS FEEAAAIPLT DATA SEQUENCE FLTAWQMVVD KLGVRPGDDV LVMAAGSGVS VAAIQIAKLF GARVIATAGS DATA SEQUENCE EDKLRRAKAL GADETVNYTH PDWPKEVRRL TGGKGADKVV DHTGALYFEG DATA SEQUENCE VIKATANGGR IAIAGASSGY EGTLPFAHVF YRQLSILGST MASKSRLFPI DATA SEQUENCE LRFVEEGKLK PVVGQVLPLE AAAEGHRLLE ERRVFGKVVL QVG 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.708 32.600 0.180 0.000 1.302 2 R N 1.053 121.590 120.500 0.062 0.000 2.490 2 R HA 0.852 5.193 4.340 0.001 0.000 0.280 2 R C -0.632 175.678 176.300 0.016 0.000 1.077 2 R CA 0.272 56.385 56.100 0.022 0.000 1.065 2 R CB 1.488 31.789 30.300 0.001 0.000 1.003 2 R HN 0.816 nan 8.270 nan 0.000 0.470 3 A N 1.768 124.586 122.820 -0.002 0.000 2.605 3 A HA 0.377 4.698 4.320 0.001 0.000 0.294 3 A C -1.445 176.126 177.584 -0.021 0.000 1.062 3 A CA -0.673 51.355 52.037 -0.014 0.000 0.682 3 A CB 1.598 20.578 19.000 -0.033 0.000 1.278 3 A HN 0.405 nan 8.150 nan 0.000 0.410 4 V N 2.513 122.426 119.914 -0.001 0.000 2.318 4 V HA 0.474 4.595 4.120 0.001 0.000 0.271 4 V C 0.402 176.461 176.094 -0.060 0.000 1.030 4 V CA -0.205 62.100 62.300 0.009 0.000 0.844 4 V CB 0.794 32.684 31.823 0.111 0.000 1.015 4 V HN 1.092 nan 8.190 nan 0.000 0.460 5 V N 3.044 122.908 119.914 -0.083 0.000 3.134 5 V HA 0.587 4.708 4.120 0.001 0.000 0.313 5 V C 0.045 176.085 176.094 -0.090 0.000 1.069 5 V CA -0.920 61.306 62.300 -0.125 0.000 1.048 5 V CB 1.722 33.493 31.823 -0.087 0.000 1.119 5 V HN 0.788 nan 8.190 nan 0.000 0.461 6 M N 2.158 121.713 119.600 -0.075 0.000 2.268 6 M HA 0.415 4.896 4.480 0.001 0.000 0.340 6 M C 0.930 177.232 176.300 0.004 0.000 1.099 6 M CA -0.737 54.546 55.300 -0.030 0.000 1.053 6 M CB 0.542 33.145 32.600 0.006 0.000 1.284 6 M HN 0.733 nan 8.290 nan 0.000 0.410 7 R N 1.398 121.896 120.500 -0.004 0.000 2.096 7 R HA 0.034 4.375 4.340 0.001 0.000 0.240 7 R C 0.470 176.779 176.300 0.015 0.000 1.139 7 R CA 1.211 57.315 56.100 0.007 0.000 0.952 7 R CB -0.513 29.788 30.300 0.001 0.000 0.854 7 R HN 0.690 nan 8.270 nan 0.000 0.436 8 A N -0.272 122.556 122.820 0.014 0.000 2.588 8 A HA 0.616 4.937 4.320 0.001 0.000 0.290 8 A C -1.041 176.556 177.584 0.022 0.000 1.136 8 A CA -0.770 51.278 52.037 0.019 0.000 0.681 8 A CB 1.162 20.171 19.000 0.016 0.000 1.282 8 A HN 0.096 nan 8.150 nan 0.000 0.421 9 R N -0.154 120.361 120.500 0.026 0.000 2.357 9 R HA 0.609 4.950 4.340 0.001 0.000 0.296 9 R C 0.584 176.905 176.300 0.035 0.000 1.052 9 R CA 0.641 56.762 56.100 0.034 0.000 0.988 9 R CB 1.200 31.521 30.300 0.035 0.000 1.025 9 R HN 1.411 nan 8.270 nan 0.000 0.469 10 G N 1.014 109.841 108.800 0.044 0.000 2.564 10 G HA2 0.173 4.133 3.960 0.001 0.000 0.139 10 G HA3 0.173 4.133 3.960 0.001 0.000 0.139 10 G C -0.604 174.329 174.900 0.055 0.000 1.147 10 G CA -0.434 44.693 45.100 0.045 0.000 1.031 10 G HN 0.737 nan 8.290 nan 0.000 0.482 11 G N 0.424 109.251 108.800 0.045 0.000 2.599 11 G HA2 0.527 4.488 3.960 0.001 0.000 0.264 11 G HA3 0.527 4.488 3.960 0.001 0.000 0.264 11 G C -0.482 174.441 174.900 0.039 0.000 1.200 11 G CA -0.021 45.109 45.100 0.050 0.000 0.896 11 G HN 0.449 nan 8.290 nan 0.000 0.536 12 P HA -0.181 nan 4.420 nan 0.000 0.220 12 P C 1.225 178.505 177.300 -0.034 0.000 1.144 12 P CA 1.529 64.629 63.100 0.001 0.000 0.800 12 P CB 0.046 31.772 31.700 0.044 0.000 0.772 13 E N 0.584 120.780 120.200 -0.008 0.000 2.333 13 E HA -0.101 4.250 4.350 0.001 0.000 0.198 13 E C 1.803 178.392 176.600 -0.018 0.000 1.007 13 E CA 1.114 57.507 56.400 -0.012 0.000 0.845 13 E CB -1.060 28.640 29.700 0.000 0.000 0.766 13 E HN 0.254 nan 8.360 nan 0.000 0.507 14 V N -0.512 119.390 119.914 -0.019 0.000 3.141 14 V HA 0.065 4.186 4.120 0.001 0.000 0.265 14 V C 0.990 177.062 176.094 -0.036 0.000 1.126 14 V CA 0.410 62.699 62.300 -0.018 0.000 1.141 14 V CB -0.759 31.061 31.823 -0.006 0.000 0.743 14 V HN 0.132 nan 8.190 nan 0.000 0.492 15 L N 2.938 124.124 121.223 -0.062 0.000 2.278 15 L HA 0.520 4.861 4.340 0.001 0.000 0.287 15 L C 0.215 177.056 176.870 -0.048 0.000 1.072 15 L CA 0.123 54.919 54.840 -0.074 0.000 0.819 15 L CB 0.526 42.506 42.059 -0.132 0.000 1.176 15 L HN 0.598 nan 8.230 nan 0.000 0.435 16 E N 2.551 122.729 120.200 -0.037 0.000 2.393 16 E HA 0.572 4.923 4.350 0.001 0.000 0.273 16 E C -1.351 175.234 176.600 -0.026 0.000 0.918 16 E CA -1.068 55.315 56.400 -0.028 0.000 0.773 16 E CB 2.007 31.694 29.700 -0.022 0.000 1.275 16 E HN 0.119 nan 8.360 nan 0.000 0.451 17 V N 0.880 120.780 119.914 -0.022 0.000 2.530 17 V HA 0.616 4.737 4.120 0.001 0.000 0.282 17 V C 0.065 176.149 176.094 -0.017 0.000 1.048 17 V CA 0.306 62.594 62.300 -0.020 0.000 0.997 17 V CB 0.419 32.230 31.823 -0.020 0.000 0.987 17 V HN 0.837 nan 8.190 nan 0.000 0.477 18 A N 3.566 126.377 122.820 -0.016 0.000 2.566 18 A HA 0.708 5.029 4.320 0.001 0.000 0.292 18 A C -1.283 176.300 177.584 -0.003 0.000 1.112 18 A CA -0.698 51.334 52.037 -0.010 0.000 0.707 18 A CB 1.762 20.754 19.000 -0.013 0.000 1.302 18 A HN 0.750 nan 8.150 nan 0.000 0.409 19 D N 0.563 120.965 120.400 0.004 0.000 2.329 19 D HA 0.585 5.226 4.640 0.001 0.000 0.232 19 D C -0.740 175.571 176.300 0.018 0.000 1.088 19 D CA 0.059 54.066 54.000 0.012 0.000 0.835 19 D CB 0.406 41.212 40.800 0.010 0.000 1.078 19 D HN 0.435 nan 8.370 nan 0.000 0.495 20 L N 4.704 125.943 121.223 0.028 0.000 2.333 20 L HA 0.628 4.969 4.340 0.001 0.000 0.269 20 L C -1.978 174.914 176.870 0.036 0.000 1.010 20 L CA -2.220 52.645 54.840 0.042 0.000 0.818 20 L CB 1.930 44.029 42.059 0.067 0.000 1.306 20 L HN 0.328 nan 8.230 nan 0.000 0.430 21 P HA 0.039 nan 4.420 nan 0.000 0.271 21 P C -0.525 176.772 177.300 -0.005 0.000 1.218 21 P CA -0.225 62.876 63.100 0.003 0.000 0.780 21 P CB 1.052 32.752 31.700 -0.001 0.000 0.901 22 V N 5.444 125.323 119.914 -0.059 0.000 2.479 22 V HA 0.093 4.214 4.120 0.001 0.000 0.281 22 V C -1.242 174.805 176.094 -0.078 0.000 1.031 22 V CA -1.004 61.228 62.300 -0.114 0.000 1.038 22 V CB -0.007 31.649 31.823 -0.278 0.000 0.981 22 V HN 0.649 nan 8.190 nan 0.000 0.478 23 P HA 0.184 nan 4.420 nan 0.000 0.269 23 P C -0.682 176.596 177.300 -0.038 0.000 1.215 23 P CA -0.291 62.797 63.100 -0.020 0.000 0.780 23 P CB 1.059 32.768 31.700 0.015 0.000 0.898 24 E N 2.484 122.666 120.200 -0.030 0.000 2.158 24 E HA 0.360 4.711 4.350 0.001 0.000 0.271 24 E C -2.211 174.380 176.600 -0.014 0.000 0.911 24 E CA -2.621 53.762 56.400 -0.028 0.000 0.767 24 E CB 0.621 30.304 29.700 -0.029 0.000 1.120 24 E HN 0.326 nan 8.360 nan 0.000 0.405 25 P HA 0.151 nan 4.420 nan 0.000 0.271 25 P C 0.252 177.555 177.300 0.006 0.000 1.226 25 P CA -0.190 62.912 63.100 0.003 0.000 0.765 25 P CB 1.169 32.875 31.700 0.009 0.000 0.835 26 G N 4.691 113.496 108.800 0.008 0.000 2.447 26 G HA2 0.104 4.065 3.960 0.001 0.000 0.269 26 G HA3 0.104 4.065 3.960 0.001 0.000 0.269 26 G C -1.207 173.703 174.900 0.017 0.000 1.455 26 G CA -0.617 44.489 45.100 0.010 0.000 1.061 26 G HN 0.315 nan 8.290 nan 0.000 0.545 27 P HA -0.045 nan 4.420 nan 0.000 0.213 27 P C 0.836 178.156 177.300 0.034 0.000 1.170 27 P CA 1.510 64.624 63.100 0.023 0.000 0.893 27 P CB 0.238 31.951 31.700 0.020 0.000 0.784 28 K N -0.140 120.284 120.400 0.038 0.000 2.681 28 K HA 0.219 4.540 4.320 0.001 0.000 0.211 28 K C 0.369 177.005 176.600 0.059 0.000 1.075 28 K CA -0.043 56.276 56.287 0.054 0.000 1.141 28 K CB 0.395 32.927 32.500 0.053 0.000 0.896 28 K HN 0.284 nan 8.250 nan 0.000 0.470 29 E N 0.307 120.535 120.200 0.046 0.000 2.281 29 E HA 0.458 4.809 4.350 0.001 0.000 0.262 29 E C -1.450 175.168 176.600 0.031 0.000 0.933 29 E CA -0.928 55.493 56.400 0.035 0.000 0.809 29 E CB 2.765 32.477 29.700 0.021 0.000 1.242 29 E HN -0.137 nan 8.360 nan 0.000 0.418 30 V N 1.028 120.945 119.914 0.004 0.000 2.888 30 V HA 0.460 4.581 4.120 0.001 0.000 0.309 30 V C -1.485 174.597 176.094 -0.021 0.000 1.114 30 V CA -0.685 61.607 62.300 -0.013 0.000 0.940 30 V CB 1.980 33.765 31.823 -0.064 0.000 1.021 30 V HN 0.635 nan 8.190 nan 0.000 0.426 31 R N 4.497 124.998 120.500 0.002 0.000 2.294 31 R HA 0.760 5.100 4.340 0.001 0.000 0.319 31 R C -1.612 174.713 176.300 0.041 0.000 0.984 31 R CA -0.374 55.746 56.100 0.033 0.000 0.861 31 R CB 1.690 32.020 30.300 0.050 0.000 1.104 31 R HN 0.644 nan 8.270 nan 0.000 0.451 32 V N 5.052 124.986 119.914 0.033 0.000 2.483 32 V HA 0.380 4.501 4.120 0.001 0.000 0.295 32 V C 0.148 176.235 176.094 -0.011 0.000 1.035 32 V CA -0.804 61.491 62.300 -0.009 0.000 0.896 32 V CB 1.538 33.321 31.823 -0.066 0.000 0.986 32 V HN 0.722 nan 8.190 nan 0.000 0.447 33 R N 4.218 124.667 120.500 -0.086 0.000 2.196 33 R HA 0.485 4.826 4.340 0.001 0.000 0.340 33 R C -0.736 175.367 176.300 -0.329 0.000 1.043 33 R CA -0.472 55.423 56.100 -0.341 0.000 0.883 33 R CB 0.315 30.454 30.300 -0.268 0.000 1.078 33 R HN 0.671 nan 8.270 nan 0.000 0.462 34 L N 4.547 125.560 121.223 -0.350 0.000 2.439 34 L HA 0.098 4.438 4.340 0.001 0.000 0.269 34 L C 1.194 177.865 176.870 -0.332 0.000 1.179 34 L CA -0.000 54.677 54.840 -0.272 0.000 0.828 34 L CB 0.743 42.686 42.059 -0.194 0.000 1.106 34 L HN 0.592 nan 8.230 nan 0.000 0.467 35 K N 1.409 121.606 120.400 -0.340 0.000 2.424 35 K HA 0.429 4.750 4.320 0.001 0.000 0.198 35 K C -0.257 176.214 176.600 -0.215 0.000 1.190 35 K CA 0.346 56.385 56.287 -0.413 0.000 0.935 35 K CB 1.151 33.101 32.500 -0.916 0.000 1.087 35 K HN 0.635 nan 8.250 nan 0.000 0.524 36 A N 0.480 123.222 122.820 -0.131 0.000 2.547 36 A HA 0.766 5.087 4.320 0.001 0.000 0.297 36 A C -1.637 175.908 177.584 -0.064 0.000 1.056 36 A CA -0.450 51.544 52.037 -0.072 0.000 0.688 36 A CB 1.737 20.740 19.000 0.004 0.000 1.282 36 A HN 0.039 nan 8.150 nan 0.000 0.400 37 A N 1.015 123.782 122.820 -0.089 0.000 2.335 37 A HA 0.825 5.146 4.320 0.001 0.000 0.304 37 A C 0.086 177.615 177.584 -0.092 0.000 1.118 37 A CA 0.132 52.124 52.037 -0.074 0.000 0.757 37 A CB 0.899 19.841 19.000 -0.098 0.000 1.188 37 A HN 2.358 nan 8.150 nan 0.000 0.460 38 A N 2.080 124.875 122.820 -0.042 0.000 2.327 38 A HA 0.664 4.985 4.320 0.001 0.000 0.283 38 A C -0.509 177.047 177.584 -0.047 0.000 1.127 38 A CA -0.329 51.678 52.037 -0.050 0.000 0.810 38 A CB 0.166 19.151 19.000 -0.024 0.000 1.066 38 A HN 0.765 nan 8.150 nan 0.000 0.492 39 L N 2.441 123.610 121.223 -0.090 0.000 2.292 39 L HA 0.361 4.702 4.340 0.001 0.000 0.284 39 L C 0.137 176.892 176.870 -0.191 0.000 1.065 39 L CA 0.524 55.303 54.840 -0.103 0.000 0.806 39 L CB 0.875 42.847 42.059 -0.145 0.000 1.175 39 L HN 0.816 nan 8.230 nan 0.000 0.431 40 N N 0.061 118.632 118.700 -0.215 0.000 2.292 40 N HA 0.333 5.074 4.740 0.001 0.000 0.303 40 N C 0.511 175.726 175.510 -0.492 0.000 1.140 40 N CA -0.734 52.126 53.050 -0.317 0.000 0.788 40 N CB 1.371 39.749 38.487 -0.182 0.000 1.361 40 N HN 0.468 nan 8.380 nan 0.000 0.489 41 H N 0.415 119.207 119.070 -0.464 0.000 2.489 41 H HA -0.086 4.471 4.556 0.001 0.000 0.293 41 H C 1.679 176.254 175.328 -1.254 0.000 1.066 41 H CA 0.790 56.378 56.048 -0.767 0.000 1.305 41 H CB 0.224 29.564 29.762 -0.704 0.000 1.386 41 H HN 0.404 nan 8.280 nan 0.000 0.551 42 L N 1.679 122.404 121.223 -0.831 0.000 2.083 42 L HA -0.143 4.198 4.340 0.001 0.000 0.209 42 L C 1.457 178.151 176.870 -0.294 0.000 1.083 42 L CA 1.679 56.186 54.840 -0.556 0.000 0.752 42 L CB -0.488 41.467 42.059 -0.174 0.000 0.899 42 L HN 0.015 nan 8.230 nan 0.000 0.433 43 D N -0.818 119.424 120.400 -0.263 0.000 2.178 43 D HA -0.155 4.486 4.640 0.001 0.000 0.201 43 D C 2.320 178.587 176.300 -0.054 0.000 0.980 43 D CA 1.457 55.388 54.000 -0.114 0.000 0.842 43 D CB -0.334 40.452 40.800 -0.022 0.000 0.948 43 D HN 0.322 nan 8.370 nan 0.000 0.472 44 V N 0.396 120.141 119.914 -0.281 0.000 2.379 44 V HA -0.171 3.950 4.120 0.001 0.000 0.245 44 V C 2.206 178.342 176.094 0.070 0.000 1.044 44 V CA 1.006 63.229 62.300 -0.130 0.000 1.036 44 V CB -0.484 31.189 31.823 -0.249 0.000 0.664 44 V HN 0.230 nan 8.190 nan 0.000 0.453 45 W N -0.127 121.199 121.300 0.043 0.000 2.363 45 W HA -0.077 4.583 4.660 0.001 0.000 0.296 45 W C 2.391 178.922 176.519 0.020 0.000 1.212 45 W CA 0.857 58.220 57.345 0.031 0.000 1.260 45 W CB -1.439 28.032 29.460 0.018 0.000 1.131 45 W HN 0.152 nan 8.180 nan 0.000 0.530 46 V N 0.602 120.638 119.914 0.202 0.000 2.427 46 V HA -0.245 3.876 4.120 0.001 0.000 0.248 46 V C 2.542 178.697 176.094 0.103 0.000 1.051 46 V CA 2.112 64.475 62.300 0.105 0.000 1.048 46 V CB -0.851 31.002 31.823 0.050 0.000 0.666 46 V HN 0.098 nan 8.190 nan 0.000 0.456 47 R N 0.626 121.204 120.500 0.130 0.000 2.073 47 R HA -0.173 4.168 4.340 0.001 0.000 0.234 47 R C 2.318 178.683 176.300 0.107 0.000 1.134 47 R CA 1.740 57.910 56.100 0.117 0.000 0.952 47 R CB -0.207 30.193 30.300 0.168 0.000 0.850 47 R HN 0.416 nan 8.270 nan 0.000 0.433 48 K N -1.211 119.272 120.400 0.138 0.000 2.211 48 K HA -0.014 4.307 4.320 0.001 0.000 0.203 48 K C 1.048 177.703 176.600 0.092 0.000 1.050 48 K CA 1.005 57.364 56.287 0.120 0.000 0.945 48 K CB 0.150 32.742 32.500 0.154 0.000 0.732 48 K HN 0.600 nan 8.250 nan 0.000 0.451 49 G N 0.001 108.857 108.800 0.093 0.000 2.179 49 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 49 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 49 G C 0.837 175.772 174.900 0.057 0.000 0.990 49 G CA 0.170 45.307 45.100 0.061 0.000 0.646 49 G HN 0.094 nan 8.290 nan 0.000 0.517 50 V N 0.211 120.173 119.914 0.081 0.000 2.759 50 V HA 0.406 4.526 4.120 0.001 0.000 0.256 50 V C 1.613 177.724 176.094 0.029 0.000 1.080 50 V CA 2.186 64.510 62.300 0.040 0.000 1.101 50 V CB -0.392 31.448 31.823 0.028 0.000 0.698 50 V HN 1.437 nan 8.190 nan 0.000 0.477 51 A N -1.566 121.303 122.820 0.082 0.000 2.413 51 A HA 0.650 4.970 4.320 0.001 0.000 0.307 51 A C 0.458 178.059 177.584 0.029 0.000 1.087 51 A CA 0.070 52.148 52.037 0.068 0.000 0.750 51 A CB 1.451 20.543 19.000 0.153 0.000 1.296 51 A HN 0.424 nan 8.150 nan 0.000 0.423 52 S N 0.594 116.312 115.700 0.030 0.000 3.667 52 S HA -0.102 4.369 4.470 0.001 0.000 0.405 52 S C -2.421 172.203 174.600 0.040 0.000 0.913 52 S CA 0.683 58.908 58.200 0.043 0.000 1.288 52 S CB -1.889 61.177 63.200 -0.224 0.000 0.905 52 S HN 0.672 nan 8.310 nan 0.000 0.550 53 P HA 0.431 nan 4.420 nan 0.000 0.275 53 P C 0.603 177.920 177.300 0.029 0.000 1.266 53 P CA -0.262 62.855 63.100 0.029 0.000 0.793 53 P CB 0.359 32.073 31.700 0.024 0.000 1.074 54 K N -2.610 117.799 120.400 0.015 0.000 3.193 54 K HA -0.206 4.115 4.320 0.001 0.000 0.294 54 K C -0.090 176.516 176.600 0.009 0.000 1.185 54 K CA 0.514 56.807 56.287 0.010 0.000 0.866 54 K CB -2.481 30.023 32.500 0.007 0.000 1.227 54 K HN 0.264 nan 8.250 nan 0.000 0.467 55 L N 1.989 123.212 121.223 0.000 0.000 2.361 55 L HA 0.291 4.632 4.340 0.001 0.000 0.278 55 L C -1.711 175.147 176.870 -0.020 0.000 1.113 55 L CA -1.426 53.397 54.840 -0.030 0.000 0.849 55 L CB 0.129 42.119 42.059 -0.115 0.000 1.155 55 L HN -0.032 nan 8.230 nan 0.000 0.452 56 P HA 0.135 nan 4.420 nan 0.000 0.269 56 P C -1.221 176.118 177.300 0.064 0.000 1.215 56 P CA -0.064 63.054 63.100 0.031 0.000 0.780 56 P CB 0.827 32.550 31.700 0.037 0.000 0.898 57 L N 2.454 123.718 121.223 0.069 0.000 2.354 57 L HA 0.524 4.865 4.340 0.001 0.000 0.264 57 L C -1.721 175.201 176.870 0.088 0.000 1.008 57 L CA -2.201 52.693 54.840 0.089 0.000 0.819 57 L CB 1.639 43.733 42.059 0.057 0.000 1.339 57 L HN 0.363 nan 8.230 nan 0.000 0.420 58 P HA 0.191 nan 4.420 nan 0.000 0.274 58 P C -1.523 175.870 177.300 0.156 0.000 1.237 58 P CA -0.084 63.067 63.100 0.085 0.000 0.793 58 P CB 1.074 32.795 31.700 0.034 0.000 0.977 59 H N -0.143 118.902 119.070 -0.041 0.000 2.572 59 H HA 0.466 5.022 4.556 0.000 0.000 0.359 59 H C -1.263 173.901 175.328 -0.273 0.000 1.134 59 H CA -0.802 55.197 56.048 -0.083 0.000 1.187 59 H CB 1.443 31.190 29.762 -0.025 0.000 1.597 59 H HN 0.038 nan 8.280 nan 0.000 0.524 60 V N 7.023 126.275 119.914 -1.104 0.000 2.350 60 V HA 0.210 4.330 4.120 0.001 0.000 0.276 60 V C 0.455 175.918 176.094 -1.052 0.000 1.028 60 V CA -0.572 61.181 62.300 -0.912 0.000 0.860 60 V CB 0.524 31.890 31.823 -0.762 0.000 0.990 60 V HN 0.642 nan 8.190 nan 0.000 0.453 61 L N 3.590 124.227 121.223 -0.977 0.000 2.505 61 L HA 0.786 5.127 4.340 0.001 0.000 0.226 61 L C 0.885 177.240 176.870 -0.859 0.000 1.211 61 L CA 0.070 54.347 54.840 -0.939 0.000 0.828 61 L CB 0.402 41.800 42.059 -1.101 0.000 1.331 61 L HN 0.864 nan 8.230 nan 0.000 0.513 62 G N -0.766 107.760 108.800 -0.457 0.000 3.353 62 G HA2 0.173 4.134 3.960 0.001 0.000 0.682 62 G HA3 0.173 4.134 3.960 0.001 0.000 0.682 62 G C -0.192 174.719 174.900 0.019 0.000 1.192 62 G CA -0.208 44.913 45.100 0.034 0.000 1.111 62 G HN 0.877 nan 8.290 nan 0.000 0.493 63 A N 1.896 124.737 122.820 0.035 0.000 1.963 63 A HA 0.483 4.804 4.320 0.001 0.000 0.207 63 A C 0.875 178.473 177.584 0.022 0.000 1.243 63 A CA 1.159 53.203 52.037 0.013 0.000 0.728 63 A CB 0.271 19.271 19.000 -0.001 0.000 0.895 63 A HN 0.567 nan 8.150 nan 0.000 0.467 64 D N -0.200 120.219 120.400 0.031 0.000 2.255 64 D HA 0.543 5.184 4.640 0.001 0.000 0.249 64 D C -0.015 176.297 176.300 0.020 0.000 1.078 64 D CA 0.927 54.941 54.000 0.022 0.000 0.896 64 D CB 1.488 42.298 40.800 0.017 0.000 1.194 64 D HN 0.385 nan 8.370 nan 0.000 0.429 65 G N -0.253 108.552 108.800 0.009 0.000 2.579 65 G HA2 0.510 4.471 3.960 0.001 0.000 0.292 65 G HA3 0.510 4.471 3.960 0.001 0.000 0.292 65 G C -1.360 173.542 174.900 0.003 0.000 1.484 65 G CA -0.642 44.458 45.100 -0.001 0.000 0.813 65 G HN 0.449 nan 8.290 nan 0.000 0.515 66 S N -0.872 114.836 115.700 0.014 0.000 2.588 66 S HA 0.990 5.461 4.470 0.001 0.000 0.275 66 S C 0.078 174.691 174.600 0.023 0.000 1.130 66 S CA 0.093 58.336 58.200 0.071 0.000 0.855 66 S CB 2.152 65.461 63.200 0.180 0.000 1.116 66 S HN 2.463 nan 8.310 nan 0.000 0.472 67 G N -0.105 108.730 108.800 0.059 0.000 2.364 67 G HA2 0.504 4.465 3.960 0.001 0.000 0.286 67 G HA3 0.504 4.465 3.960 0.001 0.000 0.286 67 G C -1.972 172.929 174.900 0.001 0.000 1.241 67 G CA -0.091 44.929 45.100 -0.132 0.000 0.887 67 G HN 1.283 nan 8.290 nan 0.000 0.484 68 V N 0.235 120.095 119.914 -0.090 0.000 2.680 68 V HA 0.557 4.678 4.120 0.001 0.000 0.309 68 V C 0.438 176.522 176.094 -0.016 0.000 1.052 68 V CA -0.805 61.492 62.300 -0.005 0.000 0.908 68 V CB 1.702 33.514 31.823 -0.018 0.000 1.001 68 V HN 0.692 nan 8.190 nan 0.000 0.431 69 V N 3.042 122.963 119.914 0.013 0.000 2.540 69 V HA -0.004 4.117 4.120 0.001 0.000 0.297 69 V C 0.950 177.066 176.094 0.037 0.000 1.024 69 V CA 0.768 63.073 62.300 0.009 0.000 1.105 69 V CB 0.770 32.620 31.823 0.044 0.000 0.938 69 V HN 1.119 nan 8.190 nan 0.000 0.482 70 D N 3.372 123.803 120.400 0.052 0.000 2.468 70 D HA 0.379 5.019 4.640 0.001 0.000 0.243 70 D C 0.512 176.850 176.300 0.063 0.000 0.994 70 D CA 1.040 55.093 54.000 0.089 0.000 0.932 70 D CB 0.407 41.320 40.800 0.188 0.000 1.078 70 D HN 0.773 nan 8.370 nan 0.000 0.473 71 A N -0.258 122.593 122.820 0.051 0.000 2.594 71 A HA 0.612 4.933 4.320 0.001 0.000 0.295 71 A C -1.341 176.265 177.584 0.036 0.000 1.071 71 A CA -0.473 51.586 52.037 0.036 0.000 0.685 71 A CB 1.510 20.519 19.000 0.016 0.000 1.285 71 A HN 0.346 nan 8.150 nan 0.000 0.405 72 V N -0.484 119.456 119.914 0.043 0.000 2.823 72 V HA 0.948 5.069 4.120 0.001 0.000 0.312 72 V C 0.653 176.773 176.094 0.042 0.000 1.072 72 V CA -0.105 62.227 62.300 0.053 0.000 0.937 72 V CB 1.092 32.969 31.823 0.091 0.000 1.013 72 V HN 1.802 nan 8.190 nan 0.000 0.430 73 G N 2.521 111.346 108.800 0.041 0.000 2.744 73 G HA2 0.334 4.295 3.960 0.001 0.000 0.257 73 G HA3 0.334 4.295 3.960 0.001 0.000 0.257 73 G C -0.957 173.963 174.900 0.033 0.000 1.244 73 G CA -0.016 45.103 45.100 0.032 0.000 0.916 73 G HN 0.736 nan 8.290 nan 0.000 0.564 74 P HA -0.039 nan 4.420 nan 0.000 0.212 74 P C 1.135 178.452 177.300 0.027 0.000 1.180 74 P CA 1.665 64.778 63.100 0.023 0.000 0.906 74 P CB -0.092 31.617 31.700 0.017 0.000 0.782 75 G N 0.703 109.520 108.800 0.028 0.000 2.977 75 G HA2 0.431 4.392 3.960 0.001 0.000 0.306 75 G HA3 0.431 4.392 3.960 0.001 0.000 0.306 75 G C -1.018 173.907 174.900 0.042 0.000 0.885 75 G CA -0.107 45.011 45.100 0.030 0.000 1.649 75 G HN 0.303 nan 8.290 nan 0.000 0.514 76 V N 2.605 122.548 119.914 0.049 0.000 2.711 76 V HA 0.680 4.801 4.120 0.001 0.000 0.304 76 V C -0.995 175.136 176.094 0.062 0.000 1.097 76 V CA -0.909 61.434 62.300 0.072 0.000 0.906 76 V CB 2.029 33.916 31.823 0.106 0.000 1.015 76 V HN 0.825 nan 8.190 nan 0.000 0.427 77 E N 4.618 124.842 120.200 0.040 0.000 2.277 77 E HA 0.775 5.126 4.350 0.001 0.000 0.266 77 E C 0.448 176.991 176.600 -0.095 0.000 0.901 77 E CA -0.543 55.851 56.400 -0.010 0.000 0.782 77 E CB 2.084 31.771 29.700 -0.022 0.000 1.228 77 E HN 1.651 nan 8.360 nan 0.000 0.424 78 G N 0.707 109.402 108.800 -0.175 0.000 2.157 78 G HA2 -0.206 3.754 3.960 0.001 0.000 0.239 78 G HA3 -0.206 3.754 3.960 0.001 0.000 0.239 78 G C -0.604 173.814 174.900 -0.804 0.000 0.982 78 G CA 0.118 44.958 45.100 -0.434 0.000 0.650 78 G HN 0.338 nan 8.290 nan 0.000 0.527 79 F N 0.149 120.114 119.950 0.025 0.000 2.604 79 F HA 0.756 5.281 4.527 -0.002 0.000 0.316 79 F C 0.073 175.887 175.800 0.023 0.000 1.136 79 F CA -0.715 57.300 58.000 0.025 0.000 0.989 79 F CB 1.951 40.968 39.000 0.028 0.000 1.258 79 F HN 0.588 nan 8.300 nan 0.000 0.451 80 A N 3.594 126.550 122.820 0.227 0.000 2.498 80 A HA 0.919 5.240 4.320 0.001 0.000 0.298 80 A C -2.988 174.667 177.584 0.118 0.000 1.075 80 A CA -1.967 50.150 52.037 0.132 0.000 0.714 80 A CB 2.031 21.080 19.000 0.082 0.000 1.299 80 A HN 0.342 nan 8.150 nan 0.000 0.407 81 P HA 0.262 nan 4.420 nan 0.000 0.262 81 P C 0.846 178.185 177.300 0.065 0.000 1.199 81 P CA 1.723 64.865 63.100 0.069 0.000 0.763 81 P CB 0.820 32.553 31.700 0.054 0.000 0.790 82 G N 2.974 111.813 108.800 0.066 0.000 2.428 82 G HA2 -0.154 3.806 3.960 0.001 0.000 0.199 82 G HA3 -0.154 3.806 3.960 0.001 0.000 0.199 82 G C -0.273 174.677 174.900 0.083 0.000 1.005 82 G CA -0.463 44.676 45.100 0.065 0.000 0.671 82 G HN 0.489 nan 8.290 nan 0.000 0.485 83 D N 2.383 122.842 120.400 0.099 0.000 2.450 83 D HA 0.379 5.020 4.640 0.001 0.000 0.247 83 D C 0.592 176.965 176.300 0.122 0.000 1.162 83 D CA 0.506 54.580 54.000 0.122 0.000 0.879 83 D CB 0.664 41.578 40.800 0.189 0.000 1.163 83 D HN 0.514 nan 8.370 nan 0.000 0.472 84 E N 0.801 121.075 120.200 0.124 0.000 2.289 84 E HA 0.384 4.735 4.350 0.001 0.000 0.278 84 E C -0.064 176.602 176.600 0.109 0.000 1.032 84 E CA -0.600 55.892 56.400 0.154 0.000 0.854 84 E CB 1.363 31.128 29.700 0.108 0.000 1.046 84 E HN 0.294 nan 8.360 nan 0.000 0.409 85 V N -0.416 119.561 119.914 0.105 0.000 3.188 85 V HA 0.712 4.833 4.120 0.001 0.000 0.305 85 V C -0.407 175.703 176.094 0.026 0.000 1.232 85 V CA -1.056 61.266 62.300 0.037 0.000 1.043 85 V CB 1.612 33.404 31.823 -0.050 0.000 1.068 85 V HN 0.447 nan 8.190 nan 0.000 0.439 86 V N -0.389 119.513 119.914 -0.020 0.000 2.960 86 V HA 0.755 4.876 4.120 0.001 0.000 0.315 86 V C -0.347 175.713 176.094 -0.056 0.000 1.087 86 V CA -0.908 61.377 62.300 -0.025 0.000 0.982 86 V CB 1.834 33.633 31.823 -0.041 0.000 1.039 86 V HN 0.910 nan 8.190 nan 0.000 0.437 87 I N 2.442 122.986 120.570 -0.043 0.000 2.428 87 I HA 0.387 4.558 4.170 0.001 0.000 0.296 87 I C 0.019 176.114 176.117 -0.035 0.000 0.985 87 I CA -0.311 60.962 61.300 -0.045 0.000 1.260 87 I CB 1.427 39.410 38.000 -0.029 0.000 1.389 87 I HN 0.692 nan 8.210 nan 0.000 0.484 88 N N 7.918 126.599 118.700 -0.032 0.000 2.527 88 N HA 0.227 4.967 4.740 0.001 0.000 0.236 88 N C -1.742 173.781 175.510 0.022 0.000 0.999 88 N CA -1.838 51.206 53.050 -0.011 0.000 0.935 88 N CB 1.464 39.944 38.487 -0.012 0.000 1.132 88 N HN 0.330 nan 8.380 nan 0.000 0.511 89 P HA -0.047 nan 4.420 nan 0.000 0.229 89 P C 0.502 177.820 177.300 0.030 0.000 1.150 89 P CA 0.360 63.477 63.100 0.027 0.000 0.765 89 P CB 0.020 31.738 31.700 0.030 0.000 0.783 90 G N 0.839 109.698 108.800 0.098 0.000 2.365 90 G HA2 0.417 4.378 3.960 0.001 0.000 0.293 90 G HA3 0.417 4.378 3.960 0.001 0.000 0.293 90 G C -0.794 174.190 174.900 0.140 0.000 1.128 90 G CA -0.202 45.010 45.100 0.187 0.000 0.971 90 G HN 0.010 nan 8.290 nan 0.000 0.422 91 L N 2.767 123.980 121.223 -0.018 0.000 2.296 91 L HA 0.627 4.968 4.340 0.001 0.000 0.286 91 L C 0.531 177.470 176.870 0.116 0.000 1.023 91 L CA -0.283 54.574 54.840 0.028 0.000 0.812 91 L CB 1.674 43.715 42.059 -0.030 0.000 1.223 91 L HN 0.678 nan 8.230 nan 0.000 0.421 92 S N 0.006 115.807 115.700 0.169 0.000 2.720 92 S HA 0.380 4.851 4.470 0.001 0.000 0.287 92 S C 0.763 175.429 174.600 0.110 0.000 1.168 92 S CA -0.272 58.043 58.200 0.192 0.000 0.832 92 S CB 1.054 64.393 63.200 0.232 0.000 1.166 92 S HN 0.714 nan 8.310 nan 0.000 0.493 93 C N -0.708 118.647 119.300 0.091 0.000 2.563 93 C HA 0.602 5.063 4.460 0.001 0.000 0.268 93 C C 1.974 176.997 174.990 0.056 0.000 1.365 93 C CA 0.175 59.230 59.018 0.061 0.000 1.754 93 C CB -1.588 26.180 27.740 0.048 0.000 1.932 93 C HN 2.122 nan 8.230 nan 0.000 0.536 94 G N 1.438 110.276 108.800 0.064 0.000 2.258 94 G HA2 -0.287 3.674 3.960 0.001 0.000 0.274 94 G HA3 -0.287 3.674 3.960 0.001 0.000 0.274 94 G C 0.838 175.762 174.900 0.039 0.000 1.021 94 G CA 0.950 46.082 45.100 0.054 0.000 0.798 94 G HN 0.730 nan 8.290 nan 0.000 0.507 95 R N -1.474 119.047 120.500 0.035 0.000 2.612 95 R HA 0.178 4.519 4.340 0.001 0.000 0.260 95 R C 1.666 177.979 176.300 0.023 0.000 0.943 95 R CA 0.454 56.570 56.100 0.026 0.000 1.036 95 R CB -0.049 30.265 30.300 0.024 0.000 1.520 95 R HN 0.741 nan 8.270 nan 0.000 0.563 96 C N 0.038 119.353 119.300 0.025 0.000 2.403 96 C HA 0.320 4.781 4.460 0.001 0.000 0.361 96 C C 1.916 176.916 174.990 0.017 0.000 1.274 96 C CA -0.641 58.390 59.018 0.021 0.000 2.433 96 C CB 1.720 29.474 27.740 0.024 0.000 2.323 96 C HN 0.512 nan 8.230 nan 0.000 0.614 97 E N 0.471 120.679 120.200 0.013 0.000 2.049 97 E HA -0.218 4.133 4.350 0.001 0.000 0.198 97 E C 2.188 178.793 176.600 0.008 0.000 1.007 97 E CA 1.619 58.025 56.400 0.010 0.000 0.809 97 E CB -0.107 29.598 29.700 0.008 0.000 0.749 97 E HN 0.609 nan 8.360 nan 0.000 0.450 98 R N 0.216 120.720 120.500 0.007 0.000 2.103 98 R HA -0.163 4.178 4.340 0.001 0.000 0.242 98 R C 2.458 178.759 176.300 0.001 0.000 1.142 98 R CA 1.316 57.415 56.100 -0.001 0.000 0.960 98 R CB -1.357 28.939 30.300 -0.008 0.000 0.858 98 R HN 0.393 nan 8.270 nan 0.000 0.439 99 C N 0.404 119.712 119.300 0.013 0.000 2.453 99 C HA -0.012 4.449 4.460 0.001 0.000 0.277 99 C C 2.587 177.590 174.990 0.021 0.000 1.262 99 C CA 0.206 59.238 59.018 0.023 0.000 1.718 99 C CB -0.842 26.922 27.740 0.040 0.000 2.031 99 C HN 0.328 nan 8.230 nan 0.000 0.480 100 L N 1.001 122.235 121.223 0.018 0.000 2.362 100 L HA -0.022 4.319 4.340 0.001 0.000 0.219 100 L C 2.386 179.263 176.870 0.011 0.000 1.134 100 L CA 1.641 56.490 54.840 0.015 0.000 0.807 100 L CB -1.643 40.423 42.059 0.013 0.000 0.927 100 L HN 0.360 nan 8.230 nan 0.000 0.447 101 A N -1.655 121.171 122.820 0.010 0.000 2.275 101 A HA 0.449 4.770 4.320 0.001 0.000 0.212 101 A C 1.856 179.446 177.584 0.010 0.000 1.201 101 A CA 0.776 52.819 52.037 0.009 0.000 0.843 101 A CB -0.120 18.884 19.000 0.007 0.000 0.873 101 A HN 0.471 nan 8.150 nan 0.000 0.492 102 G N -0.296 108.511 108.800 0.012 0.000 2.268 102 G HA2 -0.260 3.700 3.960 0.001 0.000 0.240 102 G HA3 -0.260 3.700 3.960 0.001 0.000 0.240 102 G C 0.229 175.133 174.900 0.007 0.000 1.010 102 G CA 0.292 45.402 45.100 0.017 0.000 0.618 102 G HN 0.559 nan 8.290 nan 0.000 0.516 103 E N 2.151 122.347 120.200 -0.008 0.000 2.773 103 E HA 0.203 4.554 4.350 0.001 0.000 0.302 103 E C 1.639 178.190 176.600 -0.082 0.000 1.574 103 E CA 0.285 56.662 56.400 -0.039 0.000 1.775 103 E CB 0.014 29.694 29.700 -0.033 0.000 1.413 103 E HN 0.697 nan 8.360 nan 0.000 0.471 104 D N 1.343 121.701 120.400 -0.070 0.000 2.149 104 D HA -0.256 4.385 4.640 0.001 0.000 0.198 104 D C 1.213 177.287 176.300 -0.377 0.000 0.990 104 D CA 0.903 54.856 54.000 -0.077 0.000 0.839 104 D CB -0.234 40.593 40.800 0.045 0.000 0.948 104 D HN 0.300 nan 8.370 nan 0.000 0.460 105 N N 0.619 118.950 118.700 -0.615 0.000 2.609 105 N HA -0.126 4.615 4.740 0.001 0.000 0.190 105 N C 1.137 176.154 175.510 -0.821 0.000 1.157 105 N CA 0.251 52.472 53.050 -1.382 0.000 0.918 105 N CB -0.099 38.010 38.487 -0.630 0.000 0.978 105 N HN 0.248 nan 8.380 nan 0.000 0.448 106 L N 0.496 121.482 121.223 -0.395 0.000 2.906 106 L HA 0.213 4.553 4.340 0.001 0.000 0.255 106 L C 0.360 177.183 176.870 -0.078 0.000 1.166 106 L CA -0.279 54.459 54.840 -0.170 0.000 0.977 106 L CB -0.704 41.298 42.059 -0.095 0.000 1.313 106 L HN 0.211 nan 8.230 nan 0.000 0.549 107 C N 3.028 122.285 119.300 -0.071 0.000 2.657 107 C HA 0.143 4.604 4.460 0.001 0.000 0.420 107 C C 0.088 175.130 174.990 0.088 0.000 1.323 107 C CA -0.843 58.199 59.018 0.040 0.000 1.894 107 C CB 0.711 28.515 27.740 0.107 0.000 2.681 107 C HN 0.259 nan 8.230 nan 0.000 0.613 108 P HA -0.080 nan 4.420 nan 0.000 0.222 108 P C 0.797 178.141 177.300 0.073 0.000 1.147 108 P CA 1.401 64.536 63.100 0.059 0.000 0.790 108 P CB -0.025 31.695 31.700 0.034 0.000 0.780 109 R N -1.487 119.065 120.500 0.087 0.000 2.427 109 R HA 0.154 4.495 4.340 0.001 0.000 0.262 109 R C 0.390 176.764 176.300 0.123 0.000 0.943 109 R CA -0.825 55.317 56.100 0.071 0.000 1.081 109 R CB -1.129 29.198 30.300 0.045 0.000 1.166 109 R HN 0.333 nan 8.270 nan 0.000 0.534 110 Y N 1.877 122.195 120.300 0.031 0.000 2.811 110 Y HA -0.140 4.411 4.550 0.001 0.000 0.334 110 Y C 0.004 175.951 175.900 0.079 0.000 1.247 110 Y CA 0.963 59.094 58.100 0.053 0.000 1.526 110 Y CB 0.498 38.992 38.460 0.057 0.000 1.284 110 Y HN 0.050 nan 8.280 nan 0.000 0.586 111 Q N 5.959 125.471 119.800 -0.480 0.000 2.309 111 Q HA 0.431 4.772 4.340 0.001 0.000 0.273 111 Q C -1.391 174.328 176.000 -0.470 0.000 1.040 111 Q CA -0.803 54.807 55.803 -0.322 0.000 0.834 111 Q CB 2.201 30.919 28.738 -0.033 0.000 1.345 111 Q HN 0.676 nan 8.270 nan 0.000 0.414 112 I N 2.626 123.010 120.570 -0.311 0.000 2.365 112 I HA 0.155 4.326 4.170 0.001 0.000 0.291 112 I C 0.063 176.130 176.117 -0.084 0.000 1.004 112 I CA -0.877 60.299 61.300 -0.208 0.000 1.311 112 I CB 0.702 38.634 38.000 -0.113 0.000 1.401 112 I HN 0.446 nan 8.210 nan 0.000 0.491 113 L N 6.760 127.953 121.223 -0.050 0.000 2.593 113 L HA 0.137 4.478 4.340 0.001 0.000 0.287 113 L C 1.185 178.054 176.870 -0.002 0.000 1.243 113 L CA 1.586 56.421 54.840 -0.007 0.000 0.890 113 L CB -0.070 41.989 42.059 -0.001 0.000 1.134 113 L HN 0.941 nan 8.230 nan 0.000 0.502 114 G N 2.459 111.277 108.800 0.031 0.000 2.225 114 G HA2 -0.343 3.617 3.960 0.001 0.000 0.254 114 G HA3 -0.343 3.617 3.960 0.001 0.000 0.254 114 G C 0.938 175.914 174.900 0.127 0.000 0.988 114 G CA 0.604 45.718 45.100 0.024 0.000 0.625 114 G HN 0.762 nan 8.290 nan 0.000 0.527 115 E N -0.863 119.333 120.200 -0.006 0.000 2.122 115 E HA 0.011 4.361 4.350 0.001 0.000 0.190 115 E C 1.800 178.091 176.600 -0.516 0.000 0.977 115 E CA 0.818 57.084 56.400 -0.223 0.000 0.820 115 E CB 0.083 29.614 29.700 -0.281 0.000 0.770 115 E HN 0.677 nan 8.360 nan 0.000 0.462 116 H N -1.616 117.458 119.070 0.007 0.000 3.436 116 H HA 0.273 4.829 4.556 0.001 0.000 0.244 116 H C 0.330 175.684 175.328 0.042 0.000 1.009 116 H CA -0.119 55.893 56.048 -0.060 0.000 1.129 116 H CB 0.882 30.617 29.762 -0.044 0.000 1.473 116 H HN -0.070 nan 8.280 nan 0.000 0.510 117 R N 0.780 121.432 120.500 0.253 0.000 2.778 117 R HA 0.237 4.578 4.340 0.001 0.000 0.277 117 R C -0.589 175.911 176.300 0.333 0.000 0.977 117 R CA -0.567 55.675 56.100 0.236 0.000 0.950 117 R CB 1.394 31.764 30.300 0.115 0.000 1.165 117 R HN 0.227 nan 8.270 nan 0.000 0.474 118 H N 0.784 119.910 119.070 0.094 0.000 3.167 118 H HA -0.057 4.501 4.556 0.005 0.000 0.306 118 H C 0.619 175.899 175.328 -0.079 0.000 0.965 118 H CA 0.349 56.356 56.048 -0.068 0.000 1.408 118 H CB 0.803 30.539 29.762 -0.042 0.000 1.406 118 H HN 0.744 nan 8.280 nan 0.000 0.576 119 G N 1.052 109.795 108.800 -0.095 0.000 2.882 119 G HA2 0.006 3.967 3.960 0.001 0.000 0.164 119 G HA3 0.006 3.967 3.960 0.001 0.000 0.164 119 G C 1.007 175.900 174.900 -0.012 0.000 1.429 119 G CA 0.110 45.175 45.100 -0.058 0.000 1.059 119 G HN 0.625 nan 8.290 nan 0.000 0.581 120 T N -2.546 112.035 114.554 0.045 0.000 3.107 120 T HA 0.105 4.456 4.350 0.001 0.000 0.249 120 T C 0.577 175.377 174.700 0.166 0.000 1.096 120 T CA 0.157 62.310 62.100 0.088 0.000 1.012 120 T CB -0.235 68.675 68.868 0.070 0.000 0.977 120 T HN 0.204 nan 8.240 nan 0.000 0.527 121 Y N 2.771 123.007 120.300 -0.107 0.000 2.885 121 Y HA 0.668 5.219 4.550 0.001 0.000 0.380 121 Y C 0.969 176.801 175.900 -0.113 0.000 1.064 121 Y CA -1.631 56.402 58.100 -0.111 0.000 1.676 121 Y CB -1.339 37.042 38.460 -0.131 0.000 1.633 121 Y HN 0.503 nan 8.280 nan 0.000 0.473 122 A N -0.935 121.907 122.820 0.037 0.000 2.567 122 A HA 0.540 4.861 4.320 0.001 0.000 0.289 122 A C 0.677 178.224 177.584 -0.061 0.000 1.177 122 A CA -0.732 51.304 52.037 -0.001 0.000 0.694 122 A CB 0.925 19.939 19.000 0.023 0.000 1.292 122 A HN 0.261 nan 8.150 nan 0.000 0.425 123 E N -1.101 119.055 120.200 -0.072 0.000 2.358 123 E HA 0.084 4.435 4.350 0.001 0.000 0.195 123 E C -1.042 175.190 176.600 -0.613 0.000 1.010 123 E CA 1.031 57.250 56.400 -0.302 0.000 0.856 123 E CB 0.047 29.603 29.700 -0.240 0.000 0.795 123 E HN 0.498 nan 8.360 nan 0.000 0.504 124 Y N -1.331 118.952 120.300 -0.029 0.000 2.571 124 Y HA 0.497 5.050 4.550 0.004 0.000 0.341 124 Y C -0.624 175.269 175.900 -0.012 0.000 1.076 124 Y CA -1.071 57.014 58.100 -0.026 0.000 1.029 124 Y CB 2.039 40.487 38.460 -0.020 0.000 1.308 124 Y HN -0.312 nan 8.280 nan 0.000 0.461 125 V N 2.210 122.208 119.914 0.140 0.000 2.969 125 V HA 0.721 4.842 4.120 0.001 0.000 0.304 125 V C -1.960 174.169 176.094 0.059 0.000 1.192 125 V CA -0.663 61.687 62.300 0.083 0.000 0.962 125 V CB 2.336 34.183 31.823 0.039 0.000 1.045 125 V HN 0.551 nan 8.190 nan 0.000 0.428 126 V N 7.024 126.964 119.914 0.044 0.000 2.448 126 V HA 0.673 4.794 4.120 0.001 0.000 0.295 126 V C -0.268 175.832 176.094 0.010 0.000 1.025 126 V CA -0.319 61.994 62.300 0.021 0.000 0.859 126 V CB 1.348 33.182 31.823 0.017 0.000 0.988 126 V HN 0.851 nan 8.190 nan 0.000 0.431 127 L N 3.786 125.006 121.223 -0.005 0.000 2.403 127 L HA 0.838 5.179 4.340 0.001 0.000 0.253 127 L C -2.829 174.039 176.870 -0.002 0.000 1.045 127 L CA -2.335 52.503 54.840 -0.003 0.000 0.845 127 L CB 2.320 44.373 42.059 -0.010 0.000 1.447 127 L HN 0.299 nan 8.230 nan 0.000 0.411 128 P HA 0.040 nan 4.420 nan 0.000 0.271 128 P C 0.010 177.337 177.300 0.046 0.000 1.218 128 P CA -0.041 63.081 63.100 0.037 0.000 0.780 128 P CB 0.770 32.500 31.700 0.050 0.000 0.901 129 E N 2.092 122.345 120.200 0.088 0.000 2.333 129 E HA -0.198 4.153 4.350 0.001 0.000 0.200 129 E C 1.470 178.209 176.600 0.232 0.000 1.010 129 E CA 1.294 57.802 56.400 0.179 0.000 0.841 129 E CB -0.625 29.247 29.700 0.287 0.000 0.757 129 E HN 0.432 nan 8.360 nan 0.000 0.508 130 A N 1.355 124.271 122.820 0.158 0.000 2.167 130 A HA -0.035 4.286 4.320 0.001 0.000 0.214 130 A C 1.250 178.920 177.584 0.144 0.000 1.151 130 A CA 0.613 52.751 52.037 0.168 0.000 0.735 130 A CB -0.394 18.685 19.000 0.131 0.000 0.802 130 A HN 0.348 nan 8.150 nan 0.000 0.467 131 N N -0.773 117.978 118.700 0.085 0.000 2.321 131 N HA 0.321 5.061 4.740 0.001 0.000 0.242 131 N C -1.398 174.101 175.510 -0.018 0.000 1.141 131 N CA -0.179 52.896 53.050 0.042 0.000 0.864 131 N CB 0.606 39.111 38.487 0.029 0.000 1.100 131 N HN 0.176 nan 8.380 nan 0.000 0.510 132 L N 1.209 122.423 121.223 -0.016 0.000 2.381 132 L HA 0.653 4.994 4.340 0.001 0.000 0.274 132 L C -0.891 176.005 176.870 0.043 0.000 0.988 132 L CA -0.681 54.081 54.840 -0.129 0.000 0.824 132 L CB 1.758 43.490 42.059 -0.546 0.000 1.263 132 L HN -0.040 nan 8.230 nan 0.000 0.410 133 A N 5.390 128.193 122.820 -0.028 0.000 2.413 133 A HA 0.970 5.290 4.320 0.001 0.000 0.307 133 A C -2.785 174.819 177.584 0.033 0.000 1.087 133 A CA -1.572 50.450 52.037 -0.024 0.000 0.750 133 A CB 1.543 20.385 19.000 -0.264 0.000 1.296 133 A HN 0.435 nan 8.150 nan 0.000 0.423 134 P HA 0.097 nan 4.420 nan 0.000 0.271 134 P C -0.815 176.480 177.300 -0.009 0.000 1.220 134 P CA -0.079 63.063 63.100 0.070 0.000 0.768 134 P CB 0.702 32.441 31.700 0.064 0.000 0.848 135 K N 5.889 126.285 120.400 -0.007 0.000 2.339 135 K HA 0.213 4.534 4.320 0.001 0.000 0.286 135 K C -1.972 174.579 176.600 -0.083 0.000 1.050 135 K CA -1.933 54.322 56.287 -0.054 0.000 0.956 135 K CB 0.086 32.553 32.500 -0.055 0.000 0.990 135 K HN 0.337 nan 8.250 nan 0.000 0.475 136 P HA -0.022 nan 4.420 nan 0.000 0.265 136 P C -0.625 176.601 177.300 -0.122 0.000 1.193 136 P CA 0.191 63.231 63.100 -0.099 0.000 0.765 136 P CB 0.677 32.315 31.700 -0.103 0.000 0.823 137 K N 2.200 122.540 120.400 -0.100 0.000 2.432 137 K HA -0.080 4.241 4.320 0.001 0.000 0.196 137 K C 1.403 177.937 176.600 -0.111 0.000 1.038 137 K CA 1.231 57.451 56.287 -0.112 0.000 0.986 137 K CB -0.293 32.161 32.500 -0.076 0.000 0.782 137 K HN 0.625 nan 8.250 nan 0.000 0.485 138 N N 0.153 118.797 118.700 -0.093 0.000 2.398 138 N HA 0.023 4.764 4.740 0.001 0.000 0.188 138 N C 0.039 175.494 175.510 -0.091 0.000 1.122 138 N CA -0.051 52.953 53.050 -0.078 0.000 0.866 138 N CB 0.204 38.658 38.487 -0.054 0.000 0.970 138 N HN -0.038 nan 8.380 nan 0.000 0.462 139 L N 0.657 121.803 121.223 -0.128 0.000 2.322 139 L HA 0.419 4.760 4.340 0.001 0.000 0.269 139 L C 0.310 177.061 176.870 -0.197 0.000 1.012 139 L CA -1.278 53.481 54.840 -0.135 0.000 0.815 139 L CB 1.795 43.777 42.059 -0.128 0.000 1.295 139 L HN 0.175 nan 8.230 nan 0.000 0.438 140 S N -0.272 115.343 115.700 -0.142 0.000 2.617 140 S HA 0.286 4.757 4.470 0.001 0.000 0.269 140 S C 0.871 175.384 174.600 -0.145 0.000 1.292 140 S CA -0.419 57.695 58.200 -0.143 0.000 1.010 140 S CB 0.679 63.858 63.200 -0.034 0.000 0.944 140 S HN 0.410 nan 8.310 nan 0.000 0.536 141 F N 1.139 121.070 119.950 -0.033 0.000 2.161 141 F HA -0.025 4.503 4.527 0.001 0.000 0.300 141 F C 2.365 178.140 175.800 -0.041 0.000 1.089 141 F CA 1.710 59.686 58.000 -0.040 0.000 1.282 141 F CB -0.720 38.253 39.000 -0.046 0.000 1.010 141 F HN 0.607 nan 8.300 nan 0.000 0.485 142 E N -0.116 120.161 120.200 0.128 0.000 2.152 142 E HA -0.142 4.209 4.350 0.001 0.000 0.192 142 E C 2.000 178.620 176.600 0.033 0.000 0.983 142 E CA 1.092 57.528 56.400 0.060 0.000 0.818 142 E CB -0.298 29.423 29.700 0.035 0.000 0.758 142 E HN 0.443 nan 8.360 nan 0.000 0.467 143 E N 0.343 120.553 120.200 0.016 0.000 2.072 143 E HA -0.101 4.250 4.350 0.001 0.000 0.190 143 E C 2.073 178.666 176.600 -0.012 0.000 0.982 143 E CA 0.825 57.225 56.400 0.001 0.000 0.803 143 E CB -0.122 29.565 29.700 -0.021 0.000 0.755 143 E HN 0.265 nan 8.360 nan 0.000 0.453 144 A N 1.706 124.510 122.820 -0.026 0.000 1.858 144 A HA -0.150 4.171 4.320 0.001 0.000 0.216 144 A C 2.434 180.019 177.584 0.002 0.000 1.190 144 A CA 1.809 53.825 52.037 -0.034 0.000 0.617 144 A CB -0.818 18.157 19.000 -0.042 0.000 0.827 144 A HN 0.293 nan 8.150 nan 0.000 0.443 145 A N -0.410 122.431 122.820 0.034 0.000 2.024 145 A HA 0.144 4.465 4.320 0.001 0.000 0.220 145 A C 2.320 179.920 177.584 0.026 0.000 1.164 145 A CA 1.987 54.041 52.037 0.029 0.000 0.643 145 A CB -0.786 18.230 19.000 0.026 0.000 0.806 145 A HN 1.123 nan 8.150 nan 0.000 0.451 146 A N -0.536 122.304 122.820 0.034 0.000 2.119 146 A HA 0.160 4.481 4.320 0.001 0.000 0.216 146 A C 1.935 179.598 177.584 0.131 0.000 1.152 146 A CA 0.926 52.998 52.037 0.058 0.000 0.708 146 A CB -0.438 18.598 19.000 0.059 0.000 0.805 146 A HN 0.513 nan 8.150 nan 0.000 0.460 147 I N -0.070 120.565 120.570 0.108 0.000 2.130 147 I HA -0.100 4.071 4.170 0.001 0.000 0.234 147 I C -0.464 175.816 176.117 0.271 0.000 1.067 147 I CA 0.794 62.203 61.300 0.181 0.000 1.339 147 I CB -1.488 36.444 38.000 -0.113 0.000 1.073 147 I HN 0.129 nan 8.210 nan 0.000 0.405 148 P HA -0.290 nan 4.420 nan 0.000 0.211 148 P C 1.761 179.139 177.300 0.129 0.000 0.948 148 P CA 1.540 64.696 63.100 0.094 0.000 1.010 148 P CB -0.149 31.571 31.700 0.034 0.000 0.737 149 L N -0.797 120.480 121.223 0.089 0.000 1.991 149 L HA -0.224 4.117 4.340 0.001 0.000 0.221 149 L C 2.275 179.189 176.870 0.072 0.000 1.079 149 L CA 3.448 58.333 54.840 0.074 0.000 0.778 149 L CB -2.122 39.959 42.059 0.037 0.000 0.893 149 L HN 0.229 nan 8.230 nan 0.000 0.437 150 T N -3.417 111.166 114.554 0.049 0.000 2.777 150 T HA -0.179 4.171 4.350 0.001 0.000 0.266 150 T C 1.911 176.558 174.700 -0.088 0.000 1.040 150 T CA 1.187 63.258 62.100 -0.049 0.000 1.141 150 T CB -0.922 67.856 68.868 -0.150 0.000 0.868 150 T HN 0.200 nan 8.240 nan 0.000 0.444 151 F N 1.481 121.464 119.950 0.055 0.000 2.171 151 F HA 0.183 4.710 4.527 0.001 0.000 0.300 151 F C 2.235 178.126 175.800 0.151 0.000 1.090 151 F CA 0.725 58.790 58.000 0.108 0.000 1.293 151 F CB -0.525 38.535 39.000 0.100 0.000 1.013 151 F HN 0.088 nan 8.300 nan 0.000 0.486 152 L N -1.045 120.318 121.223 0.234 0.000 2.093 152 L HA -0.199 4.142 4.340 0.001 0.000 0.208 152 L C 2.341 179.323 176.870 0.187 0.000 1.085 152 L CA 1.486 56.435 54.840 0.183 0.000 0.755 152 L CB -0.980 41.152 42.059 0.122 0.000 0.904 152 L HN 0.080 nan 8.230 nan 0.000 0.435 153 T N -0.304 114.326 114.554 0.127 0.000 2.777 153 T HA -0.114 4.237 4.350 0.001 0.000 0.266 153 T C 1.985 176.735 174.700 0.082 0.000 1.040 153 T CA 1.236 63.395 62.100 0.098 0.000 1.141 153 T CB -0.185 68.721 68.868 0.064 0.000 0.868 153 T HN 0.420 nan 8.240 nan 0.000 0.444 154 A N 1.005 123.850 122.820 0.042 0.000 1.969 154 A HA -0.074 4.247 4.320 0.001 0.000 0.218 154 A C 2.119 179.747 177.584 0.073 0.000 1.169 154 A CA 0.974 53.010 52.037 -0.002 0.000 0.635 154 A CB -0.861 18.065 19.000 -0.124 0.000 0.810 154 A HN 0.711 nan 8.150 nan 0.000 0.445 155 W N 0.683 121.976 121.300 -0.011 0.000 2.381 155 W HA -0.164 4.498 4.660 0.003 0.000 0.301 155 W C 2.101 178.598 176.519 -0.036 0.000 1.205 155 W CA 1.885 59.231 57.345 0.002 0.000 1.285 155 W CB -0.520 28.997 29.460 0.095 0.000 1.133 155 W HN 0.575 nan 8.180 nan 0.000 0.521 156 Q N 0.116 120.102 119.800 0.311 0.000 2.124 156 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 156 Q C 2.437 178.455 176.000 0.030 0.000 0.977 156 Q CA 2.253 58.166 55.803 0.183 0.000 0.850 156 Q CB -0.333 28.495 28.738 0.151 0.000 0.901 156 Q HN 0.248 nan 8.270 nan 0.000 0.429 157 M N -0.801 118.805 119.600 0.010 0.000 2.077 157 M HA -0.164 4.317 4.480 0.001 0.000 0.261 157 M C 2.161 178.394 176.300 -0.111 0.000 1.070 157 M CA 1.218 56.499 55.300 -0.032 0.000 1.125 157 M CB -0.111 32.482 32.600 -0.011 0.000 1.339 157 M HN 0.112 nan 8.290 nan 0.000 0.409 158 V N -0.360 119.440 119.914 -0.190 0.000 2.255 158 V HA -0.175 3.946 4.120 0.001 0.000 0.243 158 V C 2.272 178.066 176.094 -0.502 0.000 1.038 158 V CA 1.484 63.593 62.300 -0.319 0.000 1.008 158 V CB -0.556 31.046 31.823 -0.369 0.000 0.645 158 V HN 0.247 nan 8.190 nan 0.000 0.449 159 V N 0.298 119.769 119.914 -0.737 0.000 2.239 159 V HA -0.172 3.949 4.120 0.001 0.000 0.242 159 V C 2.234 178.108 176.094 -0.367 0.000 1.038 159 V CA 2.180 63.963 62.300 -0.862 0.000 1.002 159 V CB -0.696 30.332 31.823 -1.325 0.000 0.641 159 V HN 0.540 nan 8.190 nan 0.000 0.449 160 D N -0.155 120.138 120.400 -0.177 0.000 2.085 160 D HA -0.106 4.535 4.640 0.001 0.000 0.199 160 D C 2.197 178.468 176.300 -0.048 0.000 0.981 160 D CA 1.107 55.080 54.000 -0.044 0.000 0.834 160 D CB -0.120 40.712 40.800 0.053 0.000 0.992 160 D HN 0.188 nan 8.370 nan 0.000 0.457 161 K N 0.725 121.097 120.400 -0.047 0.000 1.984 161 K HA 0.045 4.366 4.320 0.001 0.000 0.209 161 K C 2.242 178.812 176.600 -0.049 0.000 1.046 161 K CA 0.660 56.928 56.287 -0.032 0.000 0.934 161 K CB -0.587 31.904 32.500 -0.016 0.000 0.717 161 K HN 0.068 nan 8.250 nan 0.000 0.438 162 L N -0.778 120.396 121.223 -0.082 0.000 2.418 162 L HA 0.144 4.484 4.340 0.001 0.000 0.218 162 L C 0.943 177.755 176.870 -0.096 0.000 1.125 162 L CA 0.446 55.238 54.840 -0.080 0.000 0.835 162 L CB -0.368 41.637 42.059 -0.090 0.000 0.953 162 L HN 0.470 nan 8.230 nan 0.000 0.454 163 G N 1.162 109.880 108.800 -0.138 0.000 2.356 163 G HA2 -0.261 3.700 3.960 0.001 0.000 0.296 163 G HA3 -0.261 3.700 3.960 0.001 0.000 0.296 163 G C 0.290 175.117 174.900 -0.122 0.000 1.022 163 G CA 0.177 45.200 45.100 -0.128 0.000 0.961 163 G HN 0.116 nan 8.290 nan 0.000 0.510 164 V N 1.088 120.888 119.914 -0.191 0.000 2.720 164 V HA 0.318 4.439 4.120 0.001 0.000 0.307 164 V C 1.113 177.195 176.094 -0.020 0.000 1.071 164 V CA 1.194 63.422 62.300 -0.120 0.000 1.199 164 V CB 0.437 32.162 31.823 -0.164 0.000 0.900 164 V HN 0.885 nan 8.190 nan 0.000 0.494 165 R N 5.542 126.060 120.500 0.030 0.000 2.799 165 R HA 0.595 4.936 4.340 0.001 0.000 0.270 165 R C -3.135 173.196 176.300 0.051 0.000 1.010 165 R CA -2.199 53.946 56.100 0.075 0.000 0.916 165 R CB 1.870 32.200 30.300 0.049 0.000 1.228 165 R HN 0.384 nan 8.270 nan 0.000 0.469 166 P HA -0.020 nan 4.420 nan 0.000 0.264 166 P C 0.473 177.782 177.300 0.015 0.000 1.193 166 P CA 1.538 64.651 63.100 0.022 0.000 0.763 166 P CB 0.714 32.420 31.700 0.010 0.000 0.810 167 G N 2.052 110.859 108.800 0.011 0.000 2.213 167 G HA2 -0.171 3.790 3.960 0.001 0.000 0.226 167 G HA3 -0.171 3.790 3.960 0.001 0.000 0.226 167 G C -0.073 174.831 174.900 0.007 0.000 0.992 167 G CA -0.233 44.872 45.100 0.008 0.000 0.632 167 G HN 0.521 nan 8.290 nan 0.000 0.511 168 D N 1.612 122.018 120.400 0.008 0.000 2.382 168 D HA 0.450 5.091 4.640 0.001 0.000 0.245 168 D C -0.323 175.979 176.300 0.005 0.000 1.120 168 D CA 0.072 54.074 54.000 0.004 0.000 0.890 168 D CB 0.816 41.616 40.800 0.000 0.000 1.201 168 D HN 0.141 nan 8.370 nan 0.000 0.433 169 D N 1.327 121.729 120.400 0.003 0.000 2.412 169 D HA 0.202 4.843 4.640 0.001 0.000 0.224 169 D C -0.561 175.743 176.300 0.007 0.000 1.093 169 D CA -0.312 53.693 54.000 0.008 0.000 0.850 169 D CB 1.314 42.119 40.800 0.008 0.000 1.046 169 D HN -0.041 nan 8.370 nan 0.000 0.507 170 V N 3.534 123.453 119.914 0.009 0.000 2.427 170 V HA 0.294 4.415 4.120 0.001 0.000 0.286 170 V C 0.048 176.155 176.094 0.023 0.000 1.034 170 V CA -0.837 61.467 62.300 0.007 0.000 0.893 170 V CB 1.800 33.620 31.823 -0.005 0.000 0.982 170 V HN 0.323 nan 8.190 nan 0.000 0.452 171 L N 6.694 127.936 121.223 0.033 0.000 2.305 171 L HA 0.687 5.028 4.340 0.001 0.000 0.284 171 L C -0.548 176.353 176.870 0.052 0.000 1.013 171 L CA 0.117 54.991 54.840 0.056 0.000 0.819 171 L CB 1.662 43.772 42.059 0.085 0.000 1.227 171 L HN 0.432 nan 8.230 nan 0.000 0.417 172 V N 6.047 125.990 119.914 0.049 0.000 2.417 172 V HA 0.486 4.607 4.120 0.001 0.000 0.291 172 V C 0.227 176.350 176.094 0.048 0.000 1.024 172 V CA -0.673 61.654 62.300 0.045 0.000 0.861 172 V CB 1.565 33.406 31.823 0.030 0.000 0.985 172 V HN 0.713 nan 8.190 nan 0.000 0.436 173 M N 3.086 122.715 119.600 0.049 0.000 2.249 173 M HA 0.519 5.000 4.480 0.001 0.000 0.351 173 M C 0.653 176.982 176.300 0.049 0.000 1.180 173 M CA -0.205 55.082 55.300 -0.021 0.000 1.127 173 M CB 0.834 33.365 32.600 -0.115 0.000 1.546 173 M HN 1.008 nan 8.290 nan 0.000 0.461 174 A N 2.339 125.178 122.820 0.031 0.000 1.900 174 A HA 0.035 4.356 4.320 0.001 0.000 0.251 174 A C 0.474 178.154 177.584 0.160 0.000 1.334 174 A CA 0.496 52.624 52.037 0.153 0.000 0.728 174 A CB -1.692 17.332 19.000 0.040 0.000 1.197 174 A HN 1.190 nan 8.150 nan 0.000 0.278 175 A N 1.435 124.329 122.820 0.124 0.000 2.445 175 A HA 0.669 4.990 4.320 0.001 0.000 0.242 175 A C 2.165 179.712 177.584 -0.061 0.000 1.075 175 A CA 1.239 53.331 52.037 0.091 0.000 0.777 175 A CB -0.054 19.081 19.000 0.224 0.000 1.013 175 A HN 2.900 nan 8.150 nan 0.000 0.493 176 G N 0.283 108.724 108.800 -0.599 0.000 2.253 176 G HA2 -0.207 3.754 3.960 0.001 0.000 0.251 176 G HA3 -0.207 3.754 3.960 0.001 0.000 0.251 176 G C 0.616 175.119 174.900 -0.661 0.000 0.998 176 G CA 0.765 44.945 45.100 -1.534 0.000 0.621 176 G HN 1.749 nan 8.290 nan 0.000 0.524 177 S N 0.137 115.652 115.700 -0.307 0.000 2.451 177 S HA 0.670 5.141 4.470 0.001 0.000 0.301 177 S C 1.200 175.567 174.600 -0.388 0.000 1.116 177 S CA 1.224 59.340 58.200 -0.139 0.000 1.093 177 S CB 0.957 64.230 63.200 0.122 0.000 1.017 177 S HN 2.287 nan 8.310 nan 0.000 0.482 178 G N 2.819 111.447 108.800 -0.287 0.000 2.561 178 G HA2 -0.288 3.672 3.960 0.001 0.000 0.289 178 G HA3 -0.288 3.672 3.960 0.001 0.000 0.289 178 G C 0.795 175.435 174.900 -0.433 0.000 1.169 178 G CA 0.711 45.554 45.100 -0.427 0.000 0.980 178 G HN 1.790 nan 8.290 nan 0.000 0.550 179 V N -0.651 118.954 119.914 -0.516 0.000 3.596 179 V HA 0.404 4.525 4.120 0.001 0.000 0.289 179 V C 2.530 178.434 176.094 -0.317 0.000 1.336 179 V CA 1.577 63.676 62.300 -0.335 0.000 1.137 179 V CB -0.172 31.532 31.823 -0.198 0.000 0.966 179 V HN 1.643 nan 8.190 nan 0.000 0.428 180 S N 0.815 116.299 115.700 -0.360 0.000 2.359 180 S HA -0.196 4.275 4.470 0.001 0.000 0.224 180 S C 1.828 176.321 174.600 -0.179 0.000 1.035 180 S CA 1.668 59.748 58.200 -0.199 0.000 1.018 180 S CB -0.894 62.226 63.200 -0.133 0.000 0.876 180 S HN 0.429 nan 8.310 nan 0.000 0.448 181 V N 2.767 122.536 119.914 -0.242 0.000 2.282 181 V HA -0.215 3.906 4.120 0.001 0.000 0.249 181 V C 3.140 179.128 176.094 -0.177 0.000 1.057 181 V CA 2.005 64.201 62.300 -0.174 0.000 1.032 181 V CB -1.501 30.200 31.823 -0.202 0.000 0.645 181 V HN 0.707 nan 8.190 nan 0.000 0.447 182 A N -0.540 122.044 122.820 -0.393 0.000 1.929 182 A HA 0.022 4.343 4.320 0.001 0.000 0.216 182 A C 2.380 179.809 177.584 -0.259 0.000 1.176 182 A CA 1.728 53.382 52.037 -0.637 0.000 0.628 182 A CB -0.674 17.530 19.000 -1.326 0.000 0.816 182 A HN 0.573 nan 8.150 nan 0.000 0.444 183 A N 0.023 122.725 122.820 -0.197 0.000 1.933 183 A HA -0.050 4.271 4.320 0.001 0.000 0.218 183 A C 2.075 179.628 177.584 -0.052 0.000 1.175 183 A CA 1.427 53.401 52.037 -0.105 0.000 0.628 183 A CB -0.568 18.379 19.000 -0.089 0.000 0.814 183 A HN 0.497 nan 8.150 nan 0.000 0.444 184 I N -0.639 119.911 120.570 -0.035 0.000 2.252 184 I HA -0.304 3.867 4.170 0.001 0.000 0.245 184 I C 2.774 178.907 176.117 0.028 0.000 1.102 184 I CA 1.503 62.807 61.300 0.006 0.000 1.385 184 I CB -0.416 37.600 38.000 0.028 0.000 1.064 184 I HN 0.442 nan 8.210 nan 0.000 0.414 185 Q N 0.488 120.318 119.800 0.050 0.000 2.083 185 Q HA -0.117 4.224 4.340 0.001 0.000 0.198 185 Q C 2.366 178.421 176.000 0.092 0.000 0.969 185 Q CA 1.334 57.193 55.803 0.093 0.000 0.838 185 Q CB 0.002 28.846 28.738 0.177 0.000 0.900 185 Q HN 0.529 nan 8.270 nan 0.000 0.436 186 I N 0.727 121.353 120.570 0.094 0.000 2.252 186 I HA -0.247 3.924 4.170 0.001 0.000 0.245 186 I C 2.451 178.606 176.117 0.063 0.000 1.102 186 I CA 0.773 62.126 61.300 0.088 0.000 1.385 186 I CB -0.412 37.613 38.000 0.041 0.000 1.064 186 I HN 0.152 nan 8.210 nan 0.000 0.414 187 A N 0.972 123.793 122.820 0.001 0.000 1.873 187 A HA -0.237 4.084 4.320 0.001 0.000 0.218 187 A C 2.317 179.931 177.584 0.049 0.000 1.193 187 A CA 1.703 53.739 52.037 -0.002 0.000 0.629 187 A CB -0.423 18.567 19.000 -0.017 0.000 0.826 187 A HN 0.207 nan 8.150 nan 0.000 0.447 188 K N -0.358 120.063 120.400 0.035 0.000 2.097 188 K HA -0.030 4.291 4.320 0.001 0.000 0.206 188 K C 1.942 178.542 176.600 0.000 0.000 1.049 188 K CA 0.932 57.232 56.287 0.022 0.000 0.933 188 K CB -0.814 31.698 32.500 0.019 0.000 0.717 188 K HN 0.563 nan 8.250 nan 0.000 0.442 189 L N -0.006 121.211 121.223 -0.010 0.000 2.127 189 L HA -0.139 4.202 4.340 0.001 0.000 0.211 189 L C 1.248 177.970 176.870 -0.248 0.000 1.089 189 L CA 1.385 56.138 54.840 -0.144 0.000 0.757 189 L CB -0.116 41.816 42.059 -0.212 0.000 0.899 189 L HN 0.057 nan 8.230 nan 0.000 0.434 190 F N -0.395 119.452 119.950 -0.173 0.000 2.664 190 F HA 0.234 4.761 4.527 0.001 0.000 0.301 190 F C 1.540 177.285 175.800 -0.093 0.000 1.126 190 F CA 0.516 58.426 58.000 -0.149 0.000 1.373 190 F CB 0.186 39.071 39.000 -0.192 0.000 1.042 190 F HN 0.211 nan 8.300 nan 0.000 0.535 191 G N 0.521 109.328 108.800 0.012 0.000 2.143 191 G HA2 -0.171 3.789 3.960 0.001 0.000 0.248 191 G HA3 -0.171 3.789 3.960 0.001 0.000 0.248 191 G C 0.319 175.231 174.900 0.021 0.000 0.991 191 G CA -0.040 45.064 45.100 0.006 0.000 0.689 191 G HN 0.648 nan 8.290 nan 0.000 0.522 192 A N -0.629 122.210 122.820 0.031 0.000 2.257 192 A HA 0.852 5.173 4.320 0.001 0.000 0.289 192 A C 0.634 178.226 177.584 0.015 0.000 1.095 192 A CA -0.116 51.933 52.037 0.021 0.000 0.836 192 A CB 0.626 19.636 19.000 0.017 0.000 1.111 192 A HN 0.590 nan 8.150 nan 0.000 0.497 193 R N 0.528 121.035 120.500 0.013 0.000 2.239 193 R HA 0.499 4.840 4.340 0.001 0.000 0.332 193 R C -1.511 174.799 176.300 0.016 0.000 0.988 193 R CA -0.287 55.821 56.100 0.013 0.000 0.859 193 R CB 0.834 31.141 30.300 0.012 0.000 1.148 193 R HN 0.496 nan 8.270 nan 0.000 0.482 194 V N 6.466 126.391 119.914 0.018 0.000 2.498 194 V HA 0.305 4.426 4.120 0.001 0.000 0.279 194 V C -0.039 176.071 176.094 0.028 0.000 1.048 194 V CA -0.483 61.831 62.300 0.022 0.000 0.967 194 V CB 1.423 33.260 31.823 0.023 0.000 0.988 194 V HN 0.585 nan 8.190 nan 0.000 0.473 195 I N 4.431 125.022 120.570 0.035 0.000 2.382 195 I HA 0.682 4.853 4.170 0.001 0.000 0.286 195 I C 0.306 176.453 176.117 0.050 0.000 1.002 195 I CA -0.071 61.255 61.300 0.044 0.000 1.135 195 I CB 1.650 39.684 38.000 0.057 0.000 1.288 195 I HN 0.666 nan 8.210 nan 0.000 0.448 196 A N 3.980 126.826 122.820 0.044 0.000 2.337 196 A HA 0.902 5.223 4.320 0.001 0.000 0.329 196 A C -0.063 177.537 177.584 0.028 0.000 1.146 196 A CA -0.480 51.583 52.037 0.043 0.000 0.800 196 A CB 0.991 20.021 19.000 0.050 0.000 1.220 196 A HN 0.674 nan 8.150 nan 0.000 0.472 197 T N -0.973 113.592 114.554 0.019 0.000 2.856 197 T HA 0.863 5.214 4.350 0.001 0.000 0.283 197 T C -0.307 174.377 174.700 -0.026 0.000 1.008 197 T CA 0.031 62.110 62.100 -0.034 0.000 0.997 197 T CB 1.638 70.467 68.868 -0.064 0.000 0.992 197 T HN 2.028 nan 8.240 nan 0.000 0.454 198 A N 1.234 123.873 122.820 -0.302 0.000 2.588 198 A HA 0.895 5.216 4.320 0.001 0.000 0.290 198 A C 0.883 177.853 177.584 -1.023 0.000 1.136 198 A CA -0.419 51.385 52.037 -0.387 0.000 0.681 198 A CB 0.739 19.678 19.000 -0.100 0.000 1.282 198 A HN 1.162 nan 8.150 nan 0.000 0.421 199 G N -0.329 108.060 108.800 -0.683 0.000 2.510 199 G HA2 0.346 4.306 3.960 0.001 0.000 0.212 199 G HA3 0.346 4.306 3.960 0.001 0.000 0.212 199 G C 0.823 175.569 174.900 -0.257 0.000 1.151 199 G CA 1.266 46.030 45.100 -0.559 0.000 0.817 199 G HN 1.520 nan 8.290 nan 0.000 0.534 200 S N -0.599 115.012 115.700 -0.149 0.000 2.690 200 S HA 0.450 4.921 4.470 0.001 0.000 0.291 200 S C 0.769 175.313 174.600 -0.095 0.000 1.138 200 S CA -0.391 57.757 58.200 -0.086 0.000 1.013 200 S CB 2.380 65.558 63.200 -0.036 0.000 1.053 200 S HN -0.040 nan 8.310 nan 0.000 0.539 201 E N 0.720 120.876 120.200 -0.073 0.000 2.152 201 E HA -0.105 4.246 4.350 0.001 0.000 0.192 201 E C 0.927 177.478 176.600 -0.081 0.000 0.983 201 E CA 1.026 57.383 56.400 -0.071 0.000 0.818 201 E CB -0.417 29.251 29.700 -0.053 0.000 0.758 201 E HN 0.724 nan 8.360 nan 0.000 0.467 202 D N 0.664 121.015 120.400 -0.082 0.000 2.084 202 D HA -0.137 4.504 4.640 0.001 0.000 0.194 202 D C 1.883 178.074 176.300 -0.181 0.000 0.990 202 D CA 1.149 55.080 54.000 -0.116 0.000 0.826 202 D CB -0.048 40.694 40.800 -0.097 0.000 0.971 202 D HN 0.179 nan 8.370 nan 0.000 0.453 203 K N 0.177 120.500 120.400 -0.129 0.000 2.063 203 K HA -0.071 4.250 4.320 0.001 0.000 0.208 203 K C 2.323 178.876 176.600 -0.079 0.000 1.048 203 K CA 0.602 56.824 56.287 -0.107 0.000 0.928 203 K CB -0.138 32.451 32.500 0.148 0.000 0.713 203 K HN 0.155 nan 8.250 nan 0.000 0.442 204 L N 0.528 121.710 121.223 -0.068 0.000 2.093 204 L HA -0.156 4.185 4.340 0.001 0.000 0.208 204 L C 2.739 179.569 176.870 -0.066 0.000 1.085 204 L CA 1.114 55.923 54.840 -0.052 0.000 0.755 204 L CB -0.380 41.640 42.059 -0.066 0.000 0.904 204 L HN 0.221 nan 8.230 nan 0.000 0.435 205 R N 0.398 120.839 120.500 -0.099 0.000 2.092 205 R HA -0.204 4.137 4.340 0.001 0.000 0.231 205 R C 2.377 178.599 176.300 -0.129 0.000 1.119 205 R CA 1.342 57.383 56.100 -0.097 0.000 0.970 205 R CB -0.043 30.197 30.300 -0.100 0.000 0.864 205 R HN 0.092 nan 8.270 nan 0.000 0.440 206 R N 0.342 120.703 120.500 -0.231 0.000 2.092 206 R HA 0.026 4.367 4.340 0.001 0.000 0.231 206 R C 2.040 178.258 176.300 -0.136 0.000 1.119 206 R CA 1.549 57.437 56.100 -0.353 0.000 0.970 206 R CB -0.394 29.320 30.300 -0.977 0.000 0.864 206 R HN 0.356 nan 8.270 nan 0.000 0.440 207 A N 0.833 123.638 122.820 -0.026 0.000 1.858 207 A HA -0.181 4.140 4.320 0.001 0.000 0.216 207 A C 1.886 179.497 177.584 0.045 0.000 1.190 207 A CA 1.682 53.773 52.037 0.090 0.000 0.617 207 A CB -0.434 18.620 19.000 0.089 0.000 0.827 207 A HN 0.303 nan 8.150 nan 0.000 0.443 208 K N -0.309 120.096 120.400 0.009 0.000 2.103 208 K HA -0.132 4.189 4.320 0.001 0.000 0.207 208 K C 2.166 178.771 176.600 0.008 0.000 1.048 208 K CA 1.142 57.432 56.287 0.007 0.000 0.930 208 K CB -0.360 32.136 32.500 -0.007 0.000 0.716 208 K HN 0.464 nan 8.250 nan 0.000 0.444 209 A N 0.787 123.605 122.820 -0.005 0.000 2.070 209 A HA -0.119 4.202 4.320 0.001 0.000 0.220 209 A C 1.872 179.473 177.584 0.029 0.000 1.159 209 A CA 1.144 53.181 52.037 -0.000 0.000 0.656 209 A CB -0.178 18.806 19.000 -0.026 0.000 0.800 209 A HN 0.118 nan 8.150 nan 0.000 0.453 210 L N -2.137 119.118 121.223 0.053 0.000 2.509 210 L HA 0.282 4.623 4.340 0.001 0.000 0.222 210 L C 1.725 178.633 176.870 0.064 0.000 1.123 210 L CA 1.433 56.321 54.840 0.080 0.000 0.856 210 L CB 0.213 42.347 42.059 0.125 0.000 0.985 210 L HN 0.572 nan 8.230 nan 0.000 0.456 211 G N -2.117 106.711 108.800 0.046 0.000 2.318 211 G HA2 -0.115 3.845 3.960 0.001 0.000 0.172 211 G HA3 -0.115 3.845 3.960 0.001 0.000 0.172 211 G C 0.517 175.436 174.900 0.031 0.000 1.002 211 G CA -0.217 44.905 45.100 0.036 0.000 0.697 211 G HN 0.498 nan 8.290 nan 0.000 0.483 212 A N 1.077 123.919 122.820 0.036 0.000 2.537 212 A HA 0.456 4.777 4.320 0.001 0.000 0.260 212 A C 1.247 178.845 177.584 0.022 0.000 1.082 212 A CA 1.028 53.084 52.037 0.032 0.000 0.765 212 A CB 0.129 19.152 19.000 0.038 0.000 1.019 212 A HN 0.269 nan 8.150 nan 0.000 0.507 213 D N 1.108 121.520 120.400 0.020 0.000 2.183 213 D HA -0.005 4.635 4.640 0.001 0.000 0.203 213 D C 0.307 176.616 176.300 0.014 0.000 0.969 213 D CA 1.268 55.277 54.000 0.015 0.000 0.842 213 D CB 0.421 41.230 40.800 0.015 0.000 0.957 213 D HN 0.662 nan 8.370 nan 0.000 0.484 214 E N -0.572 119.639 120.200 0.019 0.000 2.367 214 E HA 0.385 4.735 4.350 0.001 0.000 0.273 214 E C -1.001 175.612 176.600 0.021 0.000 0.903 214 E CA -0.683 55.728 56.400 0.019 0.000 0.764 214 E CB 2.171 31.885 29.700 0.024 0.000 1.252 214 E HN -0.057 nan 8.360 nan 0.000 0.446 215 T N -1.273 113.290 114.554 0.016 0.000 2.900 215 T HA 0.832 5.183 4.350 0.001 0.000 0.295 215 T C -0.871 173.837 174.700 0.012 0.000 1.044 215 T CA -0.761 61.344 62.100 0.009 0.000 0.995 215 T CB 1.162 70.025 68.868 -0.010 0.000 1.072 215 T HN 0.152 nan 8.240 nan 0.000 0.473 216 V N 2.135 122.054 119.914 0.007 0.000 2.841 216 V HA 0.579 4.700 4.120 0.001 0.000 0.310 216 V C -0.849 175.203 176.094 -0.070 0.000 1.090 216 V CA -1.013 61.303 62.300 0.027 0.000 0.930 216 V CB 2.247 34.155 31.823 0.140 0.000 1.014 216 V HN 1.010 nan 8.190 nan 0.000 0.425 217 N N 2.357 121.017 118.700 -0.067 0.000 2.437 217 N HA 0.223 4.964 4.740 0.001 0.000 0.259 217 N C -0.005 175.407 175.510 -0.163 0.000 0.983 217 N CA -0.446 52.477 53.050 -0.212 0.000 0.937 217 N CB 1.291 39.707 38.487 -0.119 0.000 1.122 217 N HN 0.736 nan 8.380 nan 0.000 0.499 218 Y N 1.560 121.657 120.300 -0.340 0.000 2.465 218 Y HA 0.214 4.765 4.550 0.001 0.000 0.311 218 Y C 1.650 177.486 175.900 -0.107 0.000 1.204 218 Y CA -0.354 57.349 58.100 -0.661 0.000 1.272 218 Y CB -0.579 36.985 38.460 -1.495 0.000 1.083 218 Y HN 0.333 nan 8.280 nan 0.000 0.508 219 T N -0.445 114.154 114.554 0.076 0.000 3.088 219 T HA -0.092 4.259 4.350 0.001 0.000 0.259 219 T C 0.381 175.226 174.700 0.241 0.000 1.122 219 T CA 0.322 62.525 62.100 0.172 0.000 1.095 219 T CB -0.475 68.424 68.868 0.052 0.000 0.930 219 T HN 0.551 nan 8.240 nan 0.000 0.508 220 H N 1.850 121.051 119.070 0.219 0.000 2.487 220 H HA 0.279 4.836 4.556 0.001 0.000 0.333 220 H C -1.853 173.674 175.328 0.332 0.000 1.114 220 H CA -2.079 54.103 56.048 0.224 0.000 1.310 220 H CB 2.182 32.055 29.762 0.185 0.000 1.462 220 H HN 0.031 nan 8.280 nan 0.000 0.516 221 P HA -0.032 nan 4.420 nan 0.000 0.239 221 P C -0.144 177.333 177.300 0.295 0.000 1.184 221 P CA 0.843 64.069 63.100 0.210 0.000 0.760 221 P CB 0.573 32.279 31.700 0.010 0.000 0.884 222 D N -0.897 119.870 120.400 0.611 0.000 2.650 222 D HA 0.031 4.672 4.640 0.001 0.000 0.265 222 D C 1.470 177.823 176.300 0.088 0.000 1.339 222 D CA -0.339 53.801 54.000 0.235 0.000 0.816 222 D CB -0.291 40.640 40.800 0.219 0.000 1.091 222 D HN 0.339 nan 8.370 nan 0.000 0.483 223 W N 0.646 122.044 121.300 0.163 0.000 2.374 223 W HA -0.005 4.655 4.660 0.001 0.000 0.288 223 W C -1.646 174.909 176.519 0.060 0.000 1.218 223 W CA 0.682 58.079 57.345 0.087 0.000 1.245 223 W CB -2.080 27.475 29.460 0.158 0.000 1.126 223 W HN 0.006 nan 8.180 nan 0.000 0.545 224 P HA -0.151 nan 4.420 nan 0.000 0.218 224 P C 1.407 178.555 177.300 -0.253 0.000 1.148 224 P CA 2.529 65.196 63.100 -0.723 0.000 0.822 224 P CB -0.258 30.942 31.700 -0.835 0.000 0.784 225 K N -0.580 119.716 120.400 -0.174 0.000 2.148 225 K HA -0.121 4.200 4.320 0.001 0.000 0.204 225 K C 1.962 178.537 176.600 -0.041 0.000 1.050 225 K CA 0.872 57.106 56.287 -0.089 0.000 0.942 225 K CB -0.217 32.240 32.500 -0.072 0.000 0.724 225 K HN 0.106 nan 8.250 nan 0.000 0.446 226 E N 0.574 120.771 120.200 -0.004 0.000 2.107 226 E HA -0.102 4.249 4.350 0.001 0.000 0.191 226 E C 2.102 178.730 176.600 0.046 0.000 0.982 226 E CA 0.777 57.193 56.400 0.027 0.000 0.809 226 E CB -0.020 29.716 29.700 0.060 0.000 0.756 226 E HN 0.039 nan 8.360 nan 0.000 0.459 227 V N 1.981 121.940 119.914 0.075 0.000 2.343 227 V HA -0.243 3.878 4.120 0.001 0.000 0.247 227 V C 2.400 178.509 176.094 0.025 0.000 1.051 227 V CA 1.515 63.861 62.300 0.077 0.000 1.036 227 V CB -0.434 31.460 31.823 0.118 0.000 0.654 227 V HN 0.156 nan 8.190 nan 0.000 0.451 228 R N 0.236 120.732 120.500 -0.007 0.000 2.083 228 R HA -0.154 4.187 4.340 0.001 0.000 0.237 228 R C 2.366 178.662 176.300 -0.007 0.000 1.137 228 R CA 1.633 57.723 56.100 -0.016 0.000 0.951 228 R CB -0.831 29.449 30.300 -0.035 0.000 0.851 228 R HN 0.451 nan 8.270 nan 0.000 0.434 229 R N 0.646 121.142 120.500 -0.007 0.000 2.127 229 R HA -0.101 4.239 4.340 0.001 0.000 0.238 229 R C 1.699 178.001 176.300 0.003 0.000 1.134 229 R CA 1.045 57.143 56.100 -0.004 0.000 0.975 229 R CB -0.078 30.218 30.300 -0.007 0.000 0.865 229 R HN 0.031 nan 8.270 nan 0.000 0.447 230 L N 0.577 121.806 121.223 0.011 0.000 2.552 230 L HA -0.004 4.337 4.340 0.001 0.000 0.227 230 L C 0.955 177.833 176.870 0.013 0.000 1.146 230 L CA 1.434 56.283 54.840 0.015 0.000 0.858 230 L CB 0.155 42.230 42.059 0.027 0.000 0.969 230 L HN 0.238 nan 8.230 nan 0.000 0.451 231 T N -4.496 110.063 114.554 0.009 0.000 3.483 231 T HA 0.489 4.840 4.350 0.001 0.000 0.258 231 T C 1.039 175.740 174.700 0.002 0.000 1.013 231 T CA -0.104 62.000 62.100 0.007 0.000 1.078 231 T CB 0.142 69.014 68.868 0.007 0.000 1.111 231 T HN 0.265 nan 8.240 nan 0.000 0.538 232 G N 0.589 109.390 108.800 0.001 0.000 2.233 232 G HA2 0.024 3.985 3.960 0.001 0.000 0.270 232 G HA3 0.024 3.985 3.960 0.001 0.000 0.270 232 G C 1.281 176.179 174.900 -0.003 0.000 1.011 232 G CA 0.590 45.690 45.100 -0.001 0.000 0.762 232 G HN 1.964 nan 8.290 nan 0.000 0.511 233 G N -0.103 108.694 108.800 -0.005 0.000 2.284 233 G HA2 -0.366 3.594 3.960 0.001 0.000 0.261 233 G HA3 -0.366 3.594 3.960 0.001 0.000 0.261 233 G C 1.320 176.215 174.900 -0.009 0.000 0.997 233 G CA 1.715 46.810 45.100 -0.008 0.000 0.621 233 G HN 1.810 nan 8.290 nan 0.000 0.534 234 K N 0.762 121.157 120.400 -0.007 0.000 2.155 234 K HA 0.424 4.745 4.320 0.001 0.000 0.203 234 K C 1.370 177.961 176.600 -0.014 0.000 1.052 234 K CA 1.452 57.733 56.287 -0.009 0.000 0.948 234 K CB -0.093 32.402 32.500 -0.008 0.000 0.728 234 K HN 2.051 nan 8.250 nan 0.000 0.448 235 G N 0.375 109.167 108.800 -0.013 0.000 2.603 235 G HA2 0.131 4.092 3.960 0.001 0.000 0.686 235 G HA3 0.131 4.092 3.960 0.001 0.000 0.686 235 G C -0.802 174.091 174.900 -0.010 0.000 1.286 235 G CA -0.570 44.519 45.100 -0.018 0.000 0.871 235 G HN 0.544 nan 8.290 nan 0.000 0.568 236 A N -0.294 122.522 122.820 -0.006 0.000 2.388 236 A HA 0.591 4.912 4.320 0.001 0.000 0.257 236 A C 1.181 178.759 177.584 -0.009 0.000 1.095 236 A CA 0.822 52.861 52.037 0.002 0.000 0.791 236 A CB 0.276 19.288 19.000 0.020 0.000 1.029 236 A HN 0.646 nan 8.150 nan 0.000 0.489 237 D N 0.755 121.151 120.400 -0.007 0.000 2.137 237 D HA 0.014 4.655 4.640 0.001 0.000 0.202 237 D C -0.027 176.266 176.300 -0.013 0.000 0.970 237 D CA 1.313 55.306 54.000 -0.012 0.000 0.837 237 D CB 0.208 41.002 40.800 -0.010 0.000 0.981 237 D HN 0.371 nan 8.370 nan 0.000 0.475 238 K N 0.136 120.531 120.400 -0.009 0.000 2.324 238 K HA 0.510 4.831 4.320 0.001 0.000 0.253 238 K C -0.981 175.621 176.600 0.002 0.000 0.932 238 K CA -0.637 55.644 56.287 -0.011 0.000 0.799 238 K CB 3.161 35.645 32.500 -0.026 0.000 1.154 238 K HN -0.278 nan 8.250 nan 0.000 0.425 239 V N 2.577 122.498 119.914 0.012 0.000 2.577 239 V HA 0.450 4.571 4.120 0.001 0.000 0.303 239 V C -0.923 175.195 176.094 0.040 0.000 1.042 239 V CA -1.014 61.306 62.300 0.034 0.000 0.872 239 V CB 2.025 33.878 31.823 0.050 0.000 0.998 239 V HN 0.431 nan 8.190 nan 0.000 0.423 240 V N 3.533 123.472 119.914 0.041 0.000 2.328 240 V HA 0.506 4.627 4.120 0.001 0.000 0.278 240 V C -0.644 175.498 176.094 0.080 0.000 1.021 240 V CA -0.239 62.088 62.300 0.045 0.000 0.838 240 V CB 1.505 33.339 31.823 0.019 0.000 0.999 240 V HN 0.912 nan 8.190 nan 0.000 0.447 241 D N 2.783 123.238 120.400 0.092 0.000 2.649 241 D HA 0.395 5.036 4.640 0.001 0.000 0.249 241 D C 0.389 176.745 176.300 0.092 0.000 1.112 241 D CA -0.385 53.665 54.000 0.084 0.000 0.850 241 D CB 1.427 42.288 40.800 0.103 0.000 1.399 241 D HN 0.713 nan 8.370 nan 0.000 0.503 242 H N 0.973 120.038 119.070 -0.009 0.000 3.078 242 H HA 0.193 4.750 4.556 0.001 0.000 0.263 242 H C 0.360 175.679 175.328 -0.016 0.000 1.177 242 H CA 0.196 56.238 56.048 -0.010 0.000 1.128 242 H CB 0.151 29.903 29.762 -0.016 0.000 1.623 242 H HN 0.359 nan 8.280 nan 0.000 0.592 243 T N -2.509 111.796 114.554 -0.415 0.000 3.205 243 T HA 0.399 4.749 4.350 0.001 0.000 0.238 243 T C 1.406 176.033 174.700 -0.122 0.000 0.974 243 T CA 0.690 62.613 62.100 -0.295 0.000 1.246 243 T CB -0.110 68.550 68.868 -0.347 0.000 1.007 243 T HN 0.512 nan 8.240 nan 0.000 0.414 244 G N 1.801 110.573 108.800 -0.047 0.000 2.649 244 G HA2 0.184 4.145 3.960 0.001 0.000 0.281 244 G HA3 0.184 4.145 3.960 0.001 0.000 0.281 244 G C 0.775 175.624 174.900 -0.086 0.000 1.325 244 G CA 0.903 45.985 45.100 -0.030 0.000 0.916 244 G HN 1.903 nan 8.290 nan 0.000 0.562 245 A N -3.105 119.599 122.820 -0.193 0.000 2.774 245 A HA 0.063 4.384 4.320 0.001 0.000 0.290 245 A C 1.417 178.793 177.584 -0.346 0.000 1.484 245 A CA 2.601 54.461 52.037 -0.294 0.000 0.863 245 A CB -1.348 17.490 19.000 -0.271 0.000 0.989 245 A HN 2.643 nan 8.150 nan 0.000 0.554 246 L N -5.635 115.468 121.223 -0.200 0.000 1.589 246 L HA 0.325 4.666 4.340 0.001 0.000 0.161 246 L C 0.917 177.622 176.870 -0.276 0.000 1.300 246 L CA 1.550 56.224 54.840 -0.276 0.000 1.196 246 L CB -0.056 41.760 42.059 -0.405 0.000 2.497 246 L HN 0.258 nan 8.230 nan 0.000 0.492 247 Y N -1.394 118.957 120.300 0.086 0.000 2.481 247 Y HA 0.233 4.783 4.550 0.001 0.000 0.247 247 Y C 1.842 177.892 175.900 0.250 0.000 1.151 247 Y CA -0.158 58.062 58.100 0.201 0.000 1.238 247 Y CB -0.263 38.269 38.460 0.119 0.000 1.179 247 Y HN 0.156 nan 8.280 nan 0.000 0.524 248 F N 2.123 122.154 119.950 0.135 0.000 2.147 248 F HA -0.284 4.244 4.527 0.002 0.000 0.301 248 F C 2.238 178.067 175.800 0.047 0.000 1.084 248 F CA 1.998 60.038 58.000 0.066 0.000 1.268 248 F CB -0.131 38.857 39.000 -0.020 0.000 1.009 248 F HN 0.209 nan 8.300 nan 0.000 0.486 249 E N -0.643 119.587 120.200 0.050 0.000 2.106 249 E HA -0.125 4.226 4.350 0.001 0.000 0.192 249 E C 2.482 179.012 176.600 -0.117 0.000 0.984 249 E CA 0.998 57.355 56.400 -0.072 0.000 0.806 249 E CB -0.615 29.095 29.700 0.015 0.000 0.750 249 E HN 0.481 nan 8.360 nan 0.000 0.458 250 G N 0.350 109.140 108.800 -0.015 0.000 2.403 250 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 250 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 250 G C 1.614 176.337 174.900 -0.295 0.000 1.154 250 G CA 0.693 45.652 45.100 -0.235 0.000 0.784 250 G HN 0.190 nan 8.290 nan 0.000 0.538 251 V N 1.400 121.310 119.914 -0.006 0.000 2.261 251 V HA -0.146 3.975 4.120 0.001 0.000 0.246 251 V C 2.765 178.727 176.094 -0.220 0.000 1.047 251 V CA 1.477 63.778 62.300 0.002 0.000 1.015 251 V CB -0.461 31.408 31.823 0.078 0.000 0.642 251 V HN 0.371 nan 8.190 nan 0.000 0.446 252 I N -0.248 120.071 120.570 -0.419 0.000 2.315 252 I HA -0.295 3.876 4.170 0.001 0.000 0.251 252 I C 2.553 178.414 176.117 -0.427 0.000 1.125 252 I CA 1.605 62.602 61.300 -0.506 0.000 1.392 252 I CB -0.342 37.276 38.000 -0.636 0.000 1.065 252 I HN 0.256 nan 8.210 nan 0.000 0.424 253 K N 1.090 121.308 120.400 -0.303 0.000 2.103 253 K HA 0.004 4.325 4.320 0.001 0.000 0.204 253 K C 1.932 178.416 176.600 -0.193 0.000 1.052 253 K CA 1.263 57.434 56.287 -0.193 0.000 0.945 253 K CB -0.160 32.228 32.500 -0.188 0.000 0.722 253 K HN 0.276 nan 8.250 nan 0.000 0.443 254 A N -0.205 122.481 122.820 -0.224 0.000 2.208 254 A HA 0.064 4.385 4.320 0.001 0.000 0.209 254 A C 0.410 177.938 177.584 -0.093 0.000 1.161 254 A CA 0.471 52.418 52.037 -0.149 0.000 0.782 254 A CB -0.250 18.678 19.000 -0.120 0.000 0.816 254 A HN 0.200 nan 8.150 nan 0.000 0.477 255 T N 1.706 116.182 114.554 -0.131 0.000 2.832 255 T HA 0.520 4.871 4.350 0.001 0.000 0.296 255 T C 0.563 175.204 174.700 -0.097 0.000 0.968 255 T CA 0.169 62.205 62.100 -0.107 0.000 1.107 255 T CB 1.230 70.011 68.868 -0.144 0.000 0.916 255 T HN 0.469 nan 8.240 nan 0.000 0.517 256 A N 4.047 126.831 122.820 -0.059 0.000 2.327 256 A HA 0.289 4.610 4.320 0.001 0.000 0.255 256 A C 0.564 178.118 177.584 -0.051 0.000 1.099 256 A CA -0.581 51.429 52.037 -0.044 0.000 0.801 256 A CB -0.092 18.891 19.000 -0.028 0.000 1.062 256 A HN 0.920 nan 8.150 nan 0.000 0.496 257 N N -0.350 118.327 118.700 -0.038 0.000 2.454 257 N HA 0.345 5.086 4.740 0.001 0.000 0.254 257 N C 1.056 176.542 175.510 -0.041 0.000 1.228 257 N CA 0.842 53.867 53.050 -0.043 0.000 0.900 257 N CB 0.257 38.719 38.487 -0.041 0.000 1.089 257 N HN 1.136 nan 8.380 nan 0.000 0.449 258 G N 0.739 109.514 108.800 -0.042 0.000 2.187 258 G HA2 -0.252 3.709 3.960 0.001 0.000 0.261 258 G HA3 -0.252 3.709 3.960 0.001 0.000 0.261 258 G C 0.514 175.400 174.900 -0.023 0.000 1.000 258 G CA 0.192 45.275 45.100 -0.028 0.000 0.718 258 G HN 0.825 nan 8.290 nan 0.000 0.519 259 G N -0.975 107.806 108.800 -0.032 0.000 2.572 259 G HA2 0.596 4.557 3.960 0.001 0.000 0.261 259 G HA3 0.596 4.557 3.960 0.001 0.000 0.261 259 G C 0.055 174.944 174.900 -0.018 0.000 1.197 259 G CA -0.662 44.421 45.100 -0.028 0.000 0.870 259 G HN 0.544 nan 8.290 nan 0.000 0.548 260 R N -0.645 119.849 120.500 -0.010 0.000 2.562 260 R HA 0.537 4.878 4.340 0.001 0.000 0.298 260 R C -0.776 175.532 176.300 0.013 0.000 0.961 260 R CA -0.557 55.545 56.100 0.003 0.000 0.881 260 R CB 2.211 32.510 30.300 -0.002 0.000 1.159 260 R HN 0.375 nan 8.270 nan 0.000 0.450 261 I N 1.882 122.475 120.570 0.038 0.000 2.418 261 I HA 0.437 4.608 4.170 0.001 0.000 0.287 261 I C -0.396 175.767 176.117 0.076 0.000 1.008 261 I CA -0.757 60.584 61.300 0.069 0.000 1.104 261 I CB 2.124 40.195 38.000 0.118 0.000 1.264 261 I HN 0.619 nan 8.210 nan 0.000 0.438 262 A N 7.908 130.763 122.820 0.058 0.000 2.276 262 A HA 0.803 5.124 4.320 0.001 0.000 0.316 262 A C -0.550 177.068 177.584 0.057 0.000 1.229 262 A CA -0.379 51.684 52.037 0.045 0.000 0.851 262 A CB 0.493 19.504 19.000 0.018 0.000 1.165 262 A HN 0.700 nan 8.150 nan 0.000 0.513 263 I N 2.800 123.396 120.570 0.044 0.000 2.389 263 I HA 0.393 4.563 4.170 0.001 0.000 0.288 263 I C 1.015 177.151 176.117 0.033 0.000 0.999 263 I CA -0.461 60.856 61.300 0.029 0.000 1.129 263 I CB 1.915 39.898 38.000 -0.029 0.000 1.288 263 I HN 0.813 nan 8.210 nan 0.000 0.444 264 A N 5.043 127.900 122.820 0.062 0.000 2.618 264 A HA 0.302 4.622 4.320 0.001 0.000 0.199 264 A C 1.410 179.047 177.584 0.088 0.000 1.666 264 A CA 0.888 52.977 52.037 0.087 0.000 0.621 264 A CB -0.826 18.248 19.000 0.123 0.000 1.172 264 A HN 0.756 nan 8.150 nan 0.000 0.489 265 G N -0.759 108.122 108.800 0.135 0.000 4.486 265 G HA2 0.477 4.438 3.960 0.001 0.000 0.306 265 G HA3 0.477 4.438 3.960 0.001 0.000 0.306 265 G C 0.217 175.162 174.900 0.075 0.000 1.331 265 G CA 0.544 45.734 45.100 0.150 0.000 1.113 265 G HN 0.937 nan 8.290 nan 0.000 0.594 266 A N 0.776 123.590 122.820 -0.009 0.000 3.051 266 A HA 0.414 4.734 4.320 0.001 0.000 0.275 266 A C 1.240 178.755 177.584 -0.115 0.000 1.900 266 A CA 0.186 52.176 52.037 -0.077 0.000 1.496 266 A CB -0.196 18.720 19.000 -0.139 0.000 1.013 266 A HN 0.416 nan 8.150 nan 0.000 0.611 267 S N 1.166 116.810 115.700 -0.094 0.000 2.738 267 S HA 0.307 4.778 4.470 0.001 0.000 0.227 267 S C 0.829 175.369 174.600 -0.099 0.000 1.311 267 S CA 0.062 58.171 58.200 -0.152 0.000 1.249 267 S CB -0.682 62.345 63.200 -0.289 0.000 1.030 267 S HN 0.761 nan 8.310 nan 0.000 0.512 268 S N 0.650 116.295 115.700 -0.091 0.000 2.562 268 S HA 0.578 5.048 4.470 0.001 0.000 0.256 268 S C 1.397 175.969 174.600 -0.047 0.000 1.248 268 S CA 0.144 58.310 58.200 -0.057 0.000 0.988 268 S CB -0.109 63.047 63.200 -0.072 0.000 1.035 268 S HN 0.703 nan 8.310 nan 0.000 0.548 269 G N -0.219 108.584 108.800 0.005 0.000 2.961 269 G HA2 0.195 4.155 3.960 0.001 0.000 0.150 269 G HA3 0.195 4.155 3.960 0.001 0.000 0.150 269 G C -0.030 174.909 174.900 0.065 0.000 1.864 269 G CA 0.480 45.622 45.100 0.070 0.000 0.992 269 G HN 0.857 nan 8.290 nan 0.000 0.458 270 Y N 0.782 121.058 120.300 -0.040 0.000 2.641 270 Y HA 0.229 4.779 4.550 0.001 0.000 0.351 270 Y C 1.157 177.037 175.900 -0.032 0.000 1.269 270 Y CA -0.033 58.047 58.100 -0.032 0.000 1.485 270 Y CB 0.308 38.753 38.460 -0.024 0.000 1.364 270 Y HN 0.575 nan 8.280 nan 0.000 0.651 271 E N 0.644 120.729 120.200 -0.193 0.000 2.624 271 E HA 0.307 4.658 4.350 0.001 0.000 0.210 271 E C 1.310 177.809 176.600 -0.169 0.000 0.997 271 E CA 0.041 56.281 56.400 -0.268 0.000 0.999 271 E CB -0.079 29.547 29.700 -0.123 0.000 1.040 271 E HN 1.055 nan 8.360 nan 0.000 0.469 272 G N 2.761 111.543 108.800 -0.030 0.000 2.805 272 G HA2 -0.522 3.439 3.960 0.001 0.000 0.360 272 G HA3 -0.522 3.439 3.960 0.001 0.000 0.360 272 G C 1.227 176.207 174.900 0.133 0.000 1.164 272 G CA 3.047 48.282 45.100 0.225 0.000 0.954 272 G HN 0.569 nan 8.290 nan 0.000 0.597 273 T N -4.069 110.548 114.554 0.105 0.000 3.172 273 T HA 0.450 4.801 4.350 0.001 0.000 0.261 273 T C 0.342 175.128 174.700 0.144 0.000 0.854 273 T CA 0.606 62.777 62.100 0.118 0.000 0.848 273 T CB 0.527 69.469 68.868 0.124 0.000 1.267 273 T HN 1.676 nan 8.240 nan 0.000 0.581 274 L N 2.965 124.268 121.223 0.133 0.000 3.177 274 L HA -0.036 4.305 4.340 0.001 0.000 0.640 274 L C -2.153 174.810 176.870 0.156 0.000 1.018 274 L CA -0.091 54.854 54.840 0.174 0.000 1.288 274 L CB -1.330 40.864 42.059 0.226 0.000 1.594 274 L HN 0.324 nan 8.230 nan 0.000 0.796 275 P HA -0.007 nan 4.420 nan 0.000 0.257 275 P C 0.498 177.731 177.300 -0.113 0.000 1.359 275 P CA 0.008 63.080 63.100 -0.048 0.000 1.239 275 P CB -0.326 31.338 31.700 -0.061 0.000 1.549 276 F N 1.276 121.161 119.950 -0.109 0.000 2.313 276 F HA 0.448 4.976 4.527 0.001 0.000 0.288 276 F C 1.529 177.115 175.800 -0.356 0.000 1.274 276 F CA -0.271 57.520 58.000 -0.348 0.000 1.241 276 F CB -0.796 38.198 39.000 -0.010 0.000 1.409 276 F HN 0.383 nan 8.300 nan 0.000 0.511 277 A N -1.221 121.336 122.820 -0.437 0.000 4.115 277 A HA -0.407 3.914 4.320 0.001 0.000 0.268 277 A C 1.630 179.154 177.584 -0.100 0.000 0.917 277 A CA 2.084 54.092 52.037 -0.048 0.000 1.090 277 A CB -3.116 15.761 19.000 -0.205 0.000 1.067 277 A HN 1.082 nan 8.150 nan 0.000 0.828 278 H N -1.544 117.301 119.070 -0.375 0.000 2.516 278 H HA 0.274 4.831 4.556 0.002 0.000 0.284 278 H C 1.704 176.911 175.328 -0.201 0.000 0.999 278 H CA 0.998 56.915 56.048 -0.218 0.000 1.303 278 H CB 0.311 29.926 29.762 -0.246 0.000 1.452 278 H HN 0.375 nan 8.280 nan 0.000 0.530 279 V N 0.748 120.457 119.914 -0.342 0.000 3.235 279 V HA -0.094 4.027 4.120 0.001 0.000 0.259 279 V C 1.263 177.343 176.094 -0.022 0.000 1.133 279 V CA 0.716 62.850 62.300 -0.277 0.000 1.128 279 V CB -0.356 31.280 31.823 -0.312 0.000 0.757 279 V HN 0.310 nan 8.190 nan 0.000 0.469 280 F N -1.008 119.029 119.950 0.145 0.000 2.243 280 F HA 0.126 4.654 4.527 0.001 0.000 0.287 280 F C 2.233 178.113 175.800 0.134 0.000 1.067 280 F CA 0.085 58.165 58.000 0.134 0.000 1.304 280 F CB -1.568 37.536 39.000 0.173 0.000 1.087 280 F HN 0.118 nan 8.300 nan 0.000 0.513 281 Y N 1.823 122.256 120.300 0.221 0.000 2.151 281 Y HA -0.182 4.369 4.550 0.001 0.000 0.284 281 Y C 2.018 177.972 175.900 0.091 0.000 1.166 281 Y CA 1.771 59.950 58.100 0.130 0.000 1.163 281 Y CB -0.302 38.205 38.460 0.079 0.000 0.974 281 Y HN -0.067 nan 8.280 nan 0.000 0.511 282 R N 0.646 121.175 120.500 0.049 0.000 2.335 282 R HA 0.038 4.379 4.340 0.001 0.000 0.223 282 R C -0.002 176.269 176.300 -0.049 0.000 0.940 282 R CA 0.545 56.606 56.100 -0.066 0.000 1.086 282 R CB -0.175 30.145 30.300 0.034 0.000 1.073 282 R HN 0.507 nan 8.270 nan 0.000 0.504 283 Q N 0.385 120.188 119.800 0.005 0.000 2.453 283 Q HA -0.196 4.145 4.340 0.001 0.000 0.294 283 Q C -0.756 175.261 176.000 0.028 0.000 1.295 283 Q CA 0.349 56.171 55.803 0.031 0.000 0.853 283 Q CB -1.363 27.368 28.738 -0.013 0.000 1.193 283 Q HN 0.155 nan 8.270 nan 0.000 0.461 284 L N 0.055 121.296 121.223 0.031 0.000 2.466 284 L HA 0.327 4.668 4.340 0.001 0.000 0.257 284 L C 0.679 177.583 176.870 0.056 0.000 1.189 284 L CA 0.522 55.365 54.840 0.006 0.000 0.813 284 L CB 1.544 43.566 42.059 -0.061 0.000 1.118 284 L HN 0.071 nan 8.230 nan 0.000 0.471 285 S N 1.684 117.410 115.700 0.044 0.000 2.594 285 S HA 0.679 5.150 4.470 0.001 0.000 0.296 285 S C -0.595 174.052 174.600 0.077 0.000 1.124 285 S CA -0.451 57.789 58.200 0.066 0.000 1.011 285 S CB 1.215 64.441 63.200 0.043 0.000 1.016 285 S HN 0.319 nan 8.310 nan 0.000 0.485 286 I N 3.525 124.159 120.570 0.108 0.000 2.362 286 I HA 0.430 4.601 4.170 0.001 0.000 0.289 286 I C -1.062 175.104 176.117 0.083 0.000 0.994 286 I CA -0.565 60.811 61.300 0.127 0.000 1.158 286 I CB 1.112 39.228 38.000 0.193 0.000 1.315 286 I HN 0.363 nan 8.210 nan 0.000 0.451 287 L N 6.050 127.312 121.223 0.064 0.000 2.349 287 L HA 0.648 4.989 4.340 0.001 0.000 0.278 287 L C 0.489 177.377 176.870 0.030 0.000 0.996 287 L CA -0.639 54.225 54.840 0.040 0.000 0.825 287 L CB 1.693 43.770 42.059 0.030 0.000 1.243 287 L HN 0.622 nan 8.230 nan 0.000 0.412 288 G N 0.876 109.688 108.800 0.019 0.000 2.395 288 G HA2 0.471 4.432 3.960 0.001 0.000 0.283 288 G HA3 0.471 4.432 3.960 0.001 0.000 0.283 288 G C -0.635 174.279 174.900 0.023 0.000 1.178 288 G CA -0.197 44.910 45.100 0.012 0.000 0.837 288 G HN 0.464 nan 8.290 nan 0.000 0.518 289 S N 0.245 115.964 115.700 0.032 0.000 2.614 289 S HA 0.669 5.140 4.470 0.001 0.000 0.275 289 S C -0.642 173.996 174.600 0.064 0.000 1.161 289 S CA -0.606 57.620 58.200 0.044 0.000 0.969 289 S CB 1.609 64.835 63.200 0.043 0.000 1.059 289 S HN 0.575 nan 8.310 nan 0.000 0.482 290 T N 6.485 121.083 114.554 0.073 0.000 2.840 290 T HA 0.499 4.850 4.350 0.001 0.000 0.287 290 T C 0.224 174.995 174.700 0.118 0.000 0.991 290 T CA -0.470 61.696 62.100 0.110 0.000 0.964 290 T CB 1.012 69.957 68.868 0.128 0.000 0.954 290 T HN 0.801 nan 8.240 nan 0.000 0.438 291 M N 1.418 121.101 119.600 0.139 0.000 7.319 291 M HA -0.231 4.250 4.480 0.001 0.000 0.133 291 M C 0.089 176.458 176.300 0.114 0.000 0.480 291 M CA 1.429 56.818 55.300 0.150 0.000 1.311 291 M CB -1.748 30.993 32.600 0.235 0.000 0.421 291 M HN 0.981 nan 8.290 nan 0.000 0.169 292 A N -0.718 122.164 122.820 0.104 0.000 2.511 292 A HA 0.607 4.928 4.320 0.001 0.000 0.293 292 A C -0.586 177.030 177.584 0.055 0.000 1.098 292 A CA 0.388 52.476 52.037 0.085 0.000 0.643 292 A CB 0.916 19.994 19.000 0.130 0.000 1.302 292 A HN 1.105 nan 8.150 nan 0.000 0.446 293 S N -0.377 115.354 115.700 0.051 0.000 2.549 293 S HA 0.201 4.671 4.470 0.001 0.000 0.279 293 S C 1.045 175.688 174.600 0.072 0.000 1.321 293 S CA 0.115 58.341 58.200 0.044 0.000 1.054 293 S CB 0.372 63.602 63.200 0.049 0.000 0.899 293 S HN 0.571 nan 8.310 nan 0.000 0.497 294 K N 2.299 122.760 120.400 0.102 0.000 2.160 294 K HA -0.123 4.197 4.320 0.001 0.000 0.206 294 K C 2.315 179.041 176.600 0.210 0.000 1.047 294 K CA 1.703 58.073 56.287 0.139 0.000 0.930 294 K CB -0.334 32.266 32.500 0.167 0.000 0.720 294 K HN 0.841 nan 8.250 nan 0.000 0.450 295 S N 0.920 116.740 115.700 0.200 0.000 2.419 295 S HA -0.102 4.368 4.470 0.001 0.000 0.233 295 S C 1.738 176.485 174.600 0.245 0.000 1.016 295 S CA 0.629 58.978 58.200 0.249 0.000 0.974 295 S CB -0.175 63.062 63.200 0.061 0.000 0.786 295 S HN 0.201 nan 8.310 nan 0.000 0.492 296 R N 0.951 121.476 120.500 0.042 0.000 2.237 296 R HA 0.195 4.536 4.340 0.001 0.000 0.219 296 R C 2.099 178.242 176.300 -0.261 0.000 1.080 296 R CA 0.413 56.378 56.100 -0.224 0.000 0.995 296 R CB -1.110 28.980 30.300 -0.350 0.000 0.875 296 R HN 0.456 nan 8.270 nan 0.000 0.462 297 L N 0.149 121.309 121.223 -0.105 0.000 2.275 297 L HA -0.095 4.246 4.340 0.001 0.000 0.215 297 L C 1.499 178.195 176.870 -0.291 0.000 1.119 297 L CA 1.084 55.795 54.840 -0.216 0.000 0.790 297 L CB -0.173 41.725 42.059 -0.268 0.000 0.919 297 L HN 0.024 nan 8.230 nan 0.000 0.443 298 F N 0.892 120.758 119.950 -0.140 0.000 2.098 298 F HA -0.062 4.465 4.527 -0.000 0.000 0.294 298 F C -0.073 175.622 175.800 -0.175 0.000 1.107 298 F CA 1.131 59.057 58.000 -0.124 0.000 1.234 298 F CB -2.268 36.676 39.000 -0.093 0.000 1.002 298 F HN 0.129 nan 8.300 nan 0.000 0.472 299 P HA -0.155 nan 4.420 nan 0.000 0.217 299 P C 1.894 179.128 177.300 -0.110 0.000 1.150 299 P CA 1.655 64.671 63.100 -0.140 0.000 0.832 299 P CB -0.088 31.586 31.700 -0.043 0.000 0.787 300 I N -0.259 120.239 120.570 -0.120 0.000 2.091 300 I HA -0.264 3.907 4.170 0.001 0.000 0.239 300 I C 2.693 178.806 176.117 -0.007 0.000 1.061 300 I CA 1.527 62.856 61.300 0.049 0.000 1.317 300 I CB -0.824 37.146 38.000 -0.050 0.000 1.031 300 I HN -0.152 nan 8.210 nan 0.000 0.401 301 L N -0.080 121.074 121.223 -0.116 0.000 2.127 301 L HA -0.224 4.117 4.340 0.001 0.000 0.211 301 L C 2.719 179.522 176.870 -0.111 0.000 1.089 301 L CA 1.201 55.961 54.840 -0.133 0.000 0.757 301 L CB -0.555 41.407 42.059 -0.162 0.000 0.899 301 L HN 0.190 nan 8.230 nan 0.000 0.434 302 R N -0.211 120.199 120.500 -0.150 0.000 2.070 302 R HA -0.142 4.199 4.340 0.001 0.000 0.233 302 R C 2.260 178.444 176.300 -0.192 0.000 1.137 302 R CA 1.753 57.725 56.100 -0.214 0.000 0.945 302 R CB -0.325 29.766 30.300 -0.348 0.000 0.845 302 R HN 0.160 nan 8.270 nan 0.000 0.430 303 F N -0.548 119.411 119.950 0.016 0.000 2.216 303 F HA -0.204 4.324 4.527 0.002 0.000 0.300 303 F C 2.208 178.002 175.800 -0.010 0.000 1.085 303 F CA 0.659 58.680 58.000 0.036 0.000 1.326 303 F CB -0.143 38.926 39.000 0.115 0.000 1.027 303 F HN -0.115 nan 8.300 nan 0.000 0.497 304 V N -0.125 119.842 119.914 0.089 0.000 2.427 304 V HA -0.240 3.881 4.120 0.001 0.000 0.248 304 V C 2.040 178.122 176.094 -0.021 0.000 1.051 304 V CA 1.800 64.088 62.300 -0.021 0.000 1.048 304 V CB -0.511 31.227 31.823 -0.142 0.000 0.666 304 V HN 0.332 nan 8.190 nan 0.000 0.456 305 E N -0.119 120.061 120.200 -0.033 0.000 2.204 305 E HA -0.209 4.141 4.350 0.001 0.000 0.194 305 E C 2.109 178.703 176.600 -0.010 0.000 0.989 305 E CA 1.076 57.455 56.400 -0.035 0.000 0.824 305 E CB -0.049 29.621 29.700 -0.050 0.000 0.756 305 E HN 0.695 nan 8.360 nan 0.000 0.477 306 E N -0.566 119.646 120.200 0.018 0.000 2.285 306 E HA -0.022 4.329 4.350 0.001 0.000 0.194 306 E C 1.103 177.735 176.600 0.053 0.000 0.997 306 E CA 0.444 56.869 56.400 0.042 0.000 0.845 306 E CB 0.312 30.062 29.700 0.084 0.000 0.782 306 E HN 0.354 nan 8.360 nan 0.000 0.491 307 G N 1.379 110.213 108.800 0.058 0.000 2.141 307 G HA2 -0.303 3.658 3.960 0.001 0.000 0.231 307 G HA3 -0.303 3.658 3.960 0.001 0.000 0.231 307 G C 0.771 175.717 174.900 0.076 0.000 0.984 307 G CA 0.441 45.571 45.100 0.051 0.000 0.660 307 G HN 0.192 nan 8.290 nan 0.000 0.525 308 K N -0.768 119.705 120.400 0.122 0.000 2.365 308 K HA 0.384 4.705 4.320 0.001 0.000 0.197 308 K C 0.791 177.457 176.600 0.110 0.000 1.042 308 K CA 0.587 56.943 56.287 0.116 0.000 0.987 308 K CB 0.277 32.875 32.500 0.163 0.000 0.779 308 K HN 0.423 nan 8.250 nan 0.000 0.484 309 L N 1.485 122.786 121.223 0.130 0.000 2.431 309 L HA 0.371 4.712 4.340 0.001 0.000 0.266 309 L C -1.176 175.724 176.870 0.050 0.000 0.978 309 L CA -0.961 53.964 54.840 0.141 0.000 0.822 309 L CB 2.165 44.331 42.059 0.177 0.000 1.310 309 L HN -0.042 nan 8.230 nan 0.000 0.409 310 K N 2.180 122.646 120.400 0.112 0.000 2.498 310 K HA 0.656 4.977 4.320 0.001 0.000 0.254 310 K C -3.097 173.606 176.600 0.171 0.000 0.933 310 K CA -1.696 54.623 56.287 0.054 0.000 0.806 310 K CB 2.706 35.244 32.500 0.063 0.000 1.301 310 K HN 0.127 nan 8.250 nan 0.000 0.432 311 P HA 0.100 nan 4.420 nan 0.000 0.274 311 P C -0.650 176.747 177.300 0.162 0.000 1.237 311 P CA -0.551 62.682 63.100 0.223 0.000 0.793 311 P CB 1.172 32.937 31.700 0.108 0.000 0.977 312 V N 2.834 122.842 119.914 0.157 0.000 2.349 312 V HA 0.111 4.232 4.120 0.001 0.000 0.284 312 V C 0.284 176.428 176.094 0.083 0.000 1.014 312 V CA -0.730 61.644 62.300 0.123 0.000 0.826 312 V CB 1.678 33.592 31.823 0.152 0.000 1.009 312 V HN 0.257 nan 8.190 nan 0.000 0.431 313 V N 5.036 124.993 119.914 0.072 0.000 2.389 313 V HA 0.302 4.423 4.120 0.001 0.000 0.264 313 V C 1.453 177.580 176.094 0.056 0.000 1.049 313 V CA 0.732 63.060 62.300 0.046 0.000 0.932 313 V CB 0.834 32.677 31.823 0.033 0.000 1.011 313 V HN 0.927 nan 8.190 nan 0.000 0.475 314 G N 3.962 112.790 108.800 0.047 0.000 2.396 314 G HA2 0.003 3.964 3.960 0.001 0.000 0.214 314 G HA3 0.003 3.964 3.960 0.001 0.000 0.214 314 G C 0.475 175.398 174.900 0.040 0.000 1.166 314 G CA 0.337 45.476 45.100 0.065 0.000 0.793 314 G HN 0.591 nan 8.290 nan 0.000 0.533 315 Q N -0.749 119.060 119.800 0.014 0.000 2.391 315 Q HA 0.469 4.810 4.340 0.001 0.000 0.279 315 Q C -1.561 174.432 176.000 -0.012 0.000 1.028 315 Q CA -0.829 54.976 55.803 0.004 0.000 0.836 315 Q CB 2.680 31.419 28.738 0.002 0.000 1.414 315 Q HN 0.210 nan 8.270 nan 0.000 0.397 316 V N 0.766 120.672 119.914 -0.014 0.000 2.628 316 V HA 0.781 4.902 4.120 0.001 0.000 0.306 316 V C -1.161 174.913 176.094 -0.034 0.000 1.045 316 V CA -0.719 61.565 62.300 -0.026 0.000 0.905 316 V CB 1.666 33.479 31.823 -0.017 0.000 0.997 316 V HN 0.611 nan 8.190 nan 0.000 0.436 317 L N 4.055 125.247 121.223 -0.052 0.000 2.393 317 L HA 0.704 5.045 4.340 0.001 0.000 0.260 317 L C -2.634 174.193 176.870 -0.072 0.000 1.002 317 L CA -1.632 53.175 54.840 -0.056 0.000 0.818 317 L CB 2.683 44.705 42.059 -0.061 0.000 1.369 317 L HN 0.525 nan 8.230 nan 0.000 0.412 318 P HA 0.047 nan 4.420 nan 0.000 0.272 318 P C 1.012 178.254 177.300 -0.096 0.000 1.223 318 P CA -0.478 62.579 63.100 -0.072 0.000 0.784 318 P CB 1.354 33.022 31.700 -0.055 0.000 0.923 319 L N 2.677 123.834 121.223 -0.109 0.000 2.051 319 L HA -0.192 4.148 4.340 0.001 0.000 0.214 319 L C 1.952 178.756 176.870 -0.111 0.000 1.076 319 L CA 2.352 57.111 54.840 -0.135 0.000 0.758 319 L CB -1.059 40.929 42.059 -0.118 0.000 0.890 319 L HN 0.502 nan 8.230 nan 0.000 0.433 320 E N -0.115 120.039 120.200 -0.077 0.000 2.515 320 E HA -0.112 4.239 4.350 0.001 0.000 0.201 320 E C 1.113 177.678 176.600 -0.058 0.000 1.071 320 E CA 0.874 57.239 56.400 -0.058 0.000 0.880 320 E CB -0.218 29.456 29.700 -0.043 0.000 0.828 320 E HN 0.551 nan 8.360 nan 0.000 0.540 321 A N 0.655 123.432 122.820 -0.071 0.000 2.630 321 A HA 0.622 4.943 4.320 0.001 0.000 0.290 321 A C 1.848 179.388 177.584 -0.073 0.000 1.267 321 A CA 0.303 52.304 52.037 -0.060 0.000 0.950 321 A CB 0.132 19.102 19.000 -0.050 0.000 1.144 321 A HN 0.253 nan 8.150 nan 0.000 0.527 322 A N 0.239 122.997 122.820 -0.102 0.000 1.948 322 A HA 0.045 4.366 4.320 0.001 0.000 0.220 322 A C 2.399 179.936 177.584 -0.078 0.000 1.177 322 A CA 2.140 54.104 52.037 -0.122 0.000 0.636 322 A CB -0.696 18.228 19.000 -0.127 0.000 0.815 322 A HN 1.180 nan 8.150 nan 0.000 0.449 323 A N -0.105 122.665 122.820 -0.084 0.000 1.865 323 A HA -0.201 4.120 4.320 0.001 0.000 0.217 323 A C 1.985 179.570 177.584 0.002 0.000 1.191 323 A CA 2.228 54.224 52.037 -0.069 0.000 0.623 323 A CB -0.618 18.353 19.000 -0.049 0.000 0.826 323 A HN 0.577 nan 8.150 nan 0.000 0.444 324 E N 0.071 120.270 120.200 -0.003 0.000 2.160 324 E HA -0.064 4.287 4.350 0.001 0.000 0.195 324 E C 1.860 178.477 176.600 0.028 0.000 0.991 324 E CA 1.599 58.006 56.400 0.012 0.000 0.810 324 E CB -0.757 28.942 29.700 -0.003 0.000 0.742 324 E HN 0.430 nan 8.360 nan 0.000 0.466 325 G N -0.841 107.976 108.800 0.028 0.000 2.408 325 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 325 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 325 G C 1.422 176.383 174.900 0.102 0.000 1.150 325 G CA 0.866 45.988 45.100 0.037 0.000 0.776 325 G HN 0.405 nan 8.290 nan 0.000 0.542 326 H N -0.401 118.654 119.070 -0.025 0.000 2.462 326 H HA 0.039 4.595 4.556 0.001 0.000 0.292 326 H C 2.695 178.023 175.328 -0.000 0.000 1.049 326 H CA 0.779 56.820 56.048 -0.012 0.000 1.334 326 H CB 0.334 30.105 29.762 0.016 0.000 1.404 326 H HN 0.290 nan 8.280 nan 0.000 0.544 327 R N 1.088 121.662 120.500 0.123 0.000 2.062 327 R HA -0.089 4.252 4.340 0.001 0.000 0.231 327 R C 2.280 178.611 176.300 0.052 0.000 1.136 327 R CA 0.766 56.912 56.100 0.077 0.000 0.948 327 R CB -0.217 30.117 30.300 0.058 0.000 0.845 327 R HN 0.214 nan 8.270 nan 0.000 0.430 328 L N 0.901 122.146 121.223 0.037 0.000 2.081 328 L HA -0.240 4.101 4.340 0.001 0.000 0.212 328 L C 2.495 179.374 176.870 0.014 0.000 1.080 328 L CA 0.918 55.771 54.840 0.023 0.000 0.754 328 L CB -0.406 41.658 42.059 0.008 0.000 0.893 328 L HN 0.303 nan 8.230 nan 0.000 0.433 329 L N -0.462 120.750 121.223 -0.018 0.000 2.131 329 L HA -0.129 4.212 4.340 0.001 0.000 0.206 329 L C 2.368 179.271 176.870 0.055 0.000 1.087 329 L CA 1.606 56.411 54.840 -0.059 0.000 0.767 329 L CB -0.427 41.490 42.059 -0.237 0.000 0.917 329 L HN 0.174 nan 8.230 nan 0.000 0.441 330 E N -0.259 119.974 120.200 0.054 0.000 2.204 330 E HA -0.241 4.110 4.350 0.001 0.000 0.195 330 E C 1.504 178.167 176.600 0.104 0.000 0.990 330 E CA 1.230 57.691 56.400 0.102 0.000 0.821 330 E CB -0.004 29.749 29.700 0.088 0.000 0.750 330 E HN 0.730 nan 8.360 nan 0.000 0.477 331 E N 0.695 120.946 120.200 0.085 0.000 2.489 331 E HA 0.003 4.354 4.350 0.001 0.000 0.193 331 E C 0.155 176.808 176.600 0.089 0.000 1.057 331 E CA -0.203 56.245 56.400 0.080 0.000 0.866 331 E CB 0.003 29.742 29.700 0.065 0.000 0.916 331 E HN -0.096 nan 8.360 nan 0.000 0.500 332 R N 0.447 121.011 120.500 0.108 0.000 3.358 332 R HA -0.233 4.108 4.340 0.001 0.000 0.248 332 R C 1.045 177.403 176.300 0.096 0.000 0.981 332 R CA 1.012 57.181 56.100 0.114 0.000 0.662 332 R CB -1.616 28.756 30.300 0.120 0.000 1.037 332 R HN 0.421 nan 8.270 nan 0.000 0.460 333 R N -0.657 119.891 120.500 0.081 0.000 2.087 333 R HA 0.141 4.482 4.340 0.001 0.000 0.216 333 R C 0.173 176.528 176.300 0.091 0.000 1.114 333 R CA 0.498 56.647 56.100 0.081 0.000 1.002 333 R CB 0.626 30.965 30.300 0.065 0.000 0.903 333 R HN 0.084 nan 8.270 nan 0.000 0.445 334 V N 2.302 122.260 119.914 0.073 0.000 2.599 334 V HA -0.034 4.087 4.120 0.001 0.000 0.300 334 V C -0.172 175.985 176.094 0.106 0.000 1.034 334 V CA 0.247 62.597 62.300 0.083 0.000 1.115 334 V CB 0.553 32.402 31.823 0.043 0.000 0.934 334 V HN 0.128 nan 8.190 nan 0.000 0.485 335 F N 5.272 125.228 119.950 0.009 0.000 2.390 335 F HA 0.637 5.165 4.527 0.002 0.000 0.361 335 F C 0.698 176.499 175.800 0.002 0.000 1.124 335 F CA 1.074 59.079 58.000 0.007 0.000 1.149 335 F CB 0.214 39.217 39.000 0.004 0.000 1.160 335 F HN 0.826 nan 8.300 nan 0.000 0.501 336 G N 3.983 112.623 108.800 -0.266 0.000 2.422 336 G HA2 -0.100 3.861 3.960 0.001 0.000 0.607 336 G HA3 -0.100 3.861 3.960 0.001 0.000 0.607 336 G C -1.436 173.407 174.900 -0.095 0.000 1.270 336 G CA -1.208 43.808 45.100 -0.141 0.000 0.992 336 G HN 0.725 nan 8.290 nan 0.000 0.499 337 K N -0.835 119.532 120.400 -0.055 0.000 2.237 337 K HA 0.600 4.921 4.320 0.001 0.000 0.270 337 K C 0.169 176.739 176.600 -0.050 0.000 1.015 337 K CA -0.215 56.036 56.287 -0.061 0.000 0.949 337 K CB 1.317 33.800 32.500 -0.029 0.000 0.976 337 K HN 0.684 nan 8.250 nan 0.000 0.472 338 V N 4.872 124.739 119.914 -0.079 0.000 2.350 338 V HA 0.320 4.441 4.120 0.001 0.000 0.276 338 V C -0.728 175.318 176.094 -0.080 0.000 1.028 338 V CA -0.825 61.431 62.300 -0.072 0.000 0.860 338 V CB 1.326 33.095 31.823 -0.090 0.000 0.990 338 V HN 0.453 nan 8.190 nan 0.000 0.453 339 V N 6.397 126.273 119.914 -0.064 0.000 2.495 339 V HA 0.462 4.583 4.120 0.001 0.000 0.298 339 V C -0.308 175.731 176.094 -0.092 0.000 1.031 339 V CA -0.769 61.488 62.300 -0.072 0.000 0.871 339 V CB 1.805 33.605 31.823 -0.038 0.000 0.988 339 V HN 0.532 nan 8.190 nan 0.000 0.432 340 L N 4.354 125.494 121.223 -0.139 0.000 2.326 340 L HA 0.442 4.783 4.340 0.001 0.000 0.278 340 L C 0.298 177.091 176.870 -0.128 0.000 1.092 340 L CA 0.308 55.047 54.840 -0.167 0.000 0.810 340 L CB 1.168 43.052 42.059 -0.291 0.000 1.153 340 L HN 0.666 nan 8.230 nan 0.000 0.439 341 Q N 2.097 121.832 119.800 -0.109 0.000 2.340 341 Q HA 0.313 4.654 4.340 0.001 0.000 0.259 341 Q C 0.416 176.347 176.000 -0.115 0.000 0.964 341 Q CA -0.425 55.322 55.803 -0.094 0.000 0.900 341 Q CB 2.055 30.753 28.738 -0.067 0.000 1.228 341 Q HN 0.525 nan 8.270 nan 0.000 0.449 342 V N 1.525 121.357 119.914 -0.136 0.000 2.326 342 V HA 0.224 4.345 4.120 0.001 0.000 0.237 342 V C 0.821 176.826 176.094 -0.149 0.000 1.044 342 V CA 1.276 63.488 62.300 -0.147 0.000 1.035 342 V CB 0.030 31.750 31.823 -0.172 0.000 0.675 342 V HN 0.833 nan 8.190 nan 0.000 0.470 343 G N 0.000 108.688 108.800 -0.187 0.000 5.446 343 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 343 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 343 G CA 0.000 44.992 45.100 -0.181 0.000 0.502 343 G HN 0.000 nan 8.290 nan 0.000 0.925