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 1nl7_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSIVIASAAR TAVGSFNGAF ANTPAHELGA TVISAVLERA GVAAGEVNEV DATA SEQUENCE ILGQVLPAGE GQNPARQAAM KAGVPQEATA WGMNQLXGSG LRAVALGMQQ DATA SEQUENCE IATGDASIIV AGGMESMSMA PHCAHLRGGV KMGDFKMIDT MIKDGLTDAF DATA SEQUENCE YGYHMGTTAE NVAKQWQLSR DEQDAFAVAS QNKAEAAQKD GRFKDEIVPF DATA SEQUENCE IVKGRKGDIT VDADEYIRHG ATLDSMAKLR PAFDKEGTVT AGNASGLNDG DATA SEQUENCE AAAALLMSEA EASRRGIQPL GRIVSWATVG VDPKVMGTGP IPASRKALER DATA SEQUENCE AGWKIGDLDL VEANEAFAAQ ACAVNKDLGW DPSIVNVNGG AIAIGHPIGA DATA SEQUENCE SGARILNTLL FEMKRRGARK GLATLCIGGG MGVAMCIESL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.022 0.000 1.155 3 P CA 0.000 63.112 63.100 0.021 0.000 0.800 3 P CB 0.000 31.714 31.700 0.023 0.000 0.726 4 S N 1.610 117.322 115.700 0.020 0.000 2.640 4 S HA 0.698 5.184 4.470 0.027 0.000 0.320 4 S C -0.618 173.992 174.600 0.017 0.000 1.097 4 S CA -0.490 57.722 58.200 0.020 0.000 1.092 4 S CB -0.060 63.153 63.200 0.021 0.000 0.988 4 S HN 0.299 nan 8.310 nan 0.000 0.470 5 I N 5.440 126.020 120.570 0.016 0.000 2.392 5 I HA 0.449 4.636 4.170 0.027 0.000 0.295 5 I C 0.155 176.276 176.117 0.007 0.000 0.985 5 I CA -0.471 60.834 61.300 0.009 0.000 1.221 5 I CB 1.807 39.809 38.000 0.004 0.000 1.366 5 I HN 0.524 nan 8.210 nan 0.000 0.467 6 V N 4.350 124.265 119.914 0.002 0.000 2.994 6 V HA 0.635 4.771 4.120 0.027 0.000 0.318 6 V C -0.195 175.891 176.094 -0.012 0.000 1.085 6 V CA -0.817 61.482 62.300 -0.002 0.000 0.998 6 V CB 1.905 33.727 31.823 -0.001 0.000 1.063 6 V HN 0.476 nan 8.190 nan 0.000 0.447 7 I N 2.497 123.055 120.570 -0.020 0.000 2.307 7 I HA 0.460 4.646 4.170 0.027 0.000 0.287 7 I C 1.342 177.437 176.117 -0.036 0.000 1.054 7 I CA -0.175 61.106 61.300 -0.032 0.000 1.218 7 I CB 1.364 39.337 38.000 -0.045 0.000 1.398 7 I HN 0.895 nan 8.210 nan 0.000 0.475 8 A N 4.799 127.605 122.820 -0.023 0.000 1.929 8 A HA 0.037 4.373 4.320 0.027 0.000 0.216 8 A C 0.962 178.536 177.584 -0.016 0.000 1.176 8 A CA 1.293 53.320 52.037 -0.016 0.000 0.628 8 A CB -0.060 18.937 19.000 -0.004 0.000 0.816 8 A HN 0.707 nan 8.150 nan 0.000 0.444 9 S N -3.666 112.027 115.700 -0.012 0.000 2.587 9 S HA 0.746 5.232 4.470 0.027 0.000 0.269 9 S C -0.766 173.852 174.600 0.029 0.000 1.154 9 S CA -0.156 58.054 58.200 0.016 0.000 0.824 9 S CB 1.112 64.343 63.200 0.051 0.000 1.118 9 S HN 1.699 nan 8.310 nan 0.000 0.462 10 A N 0.122 123.009 122.820 0.111 0.000 2.606 10 A HA 1.044 5.380 4.320 0.027 0.000 0.293 10 A C -0.697 177.068 177.584 0.301 0.000 1.082 10 A CA -0.442 51.692 52.037 0.161 0.000 0.685 10 A CB 0.984 20.046 19.000 0.104 0.000 1.284 10 A HN 2.398 nan 8.150 nan 0.000 0.408 11 A N 0.542 123.481 122.820 0.197 0.000 2.612 11 A HA 0.937 5.273 4.320 0.027 0.000 0.293 11 A C -0.749 176.887 177.584 0.087 0.000 1.075 11 A CA -0.242 51.882 52.037 0.144 0.000 0.680 11 A CB 1.328 20.379 19.000 0.084 0.000 1.279 11 A HN 1.970 nan 8.150 nan 0.000 0.411 12 R N -0.530 120.001 120.500 0.052 0.000 2.707 12 R HA 0.754 5.110 4.340 0.027 0.000 0.272 12 R C -0.255 176.058 176.300 0.021 0.000 1.011 12 R CA -0.036 56.081 56.100 0.027 0.000 0.893 12 R CB 1.097 31.416 30.300 0.031 0.000 1.233 12 R HN 0.944 nan 8.270 nan 0.000 0.464 13 T N -0.335 114.222 114.554 0.006 0.000 2.813 13 T HA 0.463 4.830 4.350 0.027 0.000 0.297 13 T C 0.887 175.633 174.700 0.077 0.000 1.036 13 T CA -0.260 61.867 62.100 0.045 0.000 1.044 13 T CB 0.790 69.621 68.868 -0.061 0.000 0.993 13 T HN 0.802 nan 8.240 nan 0.000 0.535 14 A N 1.335 124.242 122.820 0.145 0.000 2.547 14 A HA 0.430 4.766 4.320 0.027 0.000 0.233 14 A C 0.360 178.052 177.584 0.180 0.000 1.067 14 A CA -0.567 51.542 52.037 0.120 0.000 0.763 14 A CB -0.253 18.820 19.000 0.121 0.000 1.007 14 A HN 0.879 nan 8.150 nan 0.000 0.506 15 V N 2.246 122.198 119.914 0.064 0.000 2.383 15 V HA 0.489 4.625 4.120 0.027 0.000 0.275 15 V C 1.114 177.218 176.094 0.017 0.000 1.036 15 V CA 0.142 62.481 62.300 0.065 0.000 0.889 15 V CB 0.894 32.719 31.823 0.003 0.000 0.985 15 V HN 1.122 nan 8.190 nan 0.000 0.459 16 G N 3.484 112.301 108.800 0.030 0.000 2.415 16 G HA2 0.414 4.390 3.960 0.027 0.000 0.269 16 G HA3 0.414 4.390 3.960 0.027 0.000 0.269 16 G C 0.095 174.956 174.900 -0.064 0.000 1.209 16 G CA -0.275 44.724 45.100 -0.169 0.000 0.835 16 G HN 0.659 nan 8.290 nan 0.000 0.534 17 S N 0.382 116.048 115.700 -0.057 0.000 2.585 17 S HA 0.190 4.676 4.470 0.027 0.000 0.273 17 S C 0.042 174.673 174.600 0.052 0.000 1.339 17 S CA -0.405 57.798 58.200 0.006 0.000 1.028 17 S CB 0.664 63.923 63.200 0.098 0.000 0.906 17 S HN 0.419 nan 8.310 nan 0.000 0.528 18 F N 3.531 123.419 119.950 -0.102 0.000 2.612 18 F HA -0.029 4.513 4.527 0.025 0.000 0.389 18 F C 1.190 176.977 175.800 -0.022 0.000 1.055 18 F CA -0.187 57.780 58.000 -0.056 0.000 1.232 18 F CB -0.618 38.354 39.000 -0.045 0.000 1.044 18 F HN 0.638 nan 8.300 nan 0.000 0.560 19 N N 2.584 121.035 118.700 -0.416 0.000 2.696 19 N HA -0.219 4.537 4.740 0.027 0.000 0.249 19 N C 0.406 175.829 175.510 -0.145 0.000 1.090 19 N CA 0.935 53.785 53.050 -0.333 0.000 0.716 19 N CB -1.329 36.892 38.487 -0.443 0.000 1.020 19 N HN 0.806 nan 8.380 nan 0.000 0.548 20 G N -0.313 108.429 108.800 -0.097 0.000 3.392 20 G HA2 0.584 4.560 3.960 0.027 0.000 0.188 20 G HA3 0.584 4.560 3.960 0.027 0.000 0.188 20 G C 1.125 175.945 174.900 -0.133 0.000 1.485 20 G CA 0.440 45.485 45.100 -0.093 0.000 0.943 20 G HN 0.270 nan 8.290 nan 0.000 0.627 21 A N -0.447 122.222 122.820 -0.250 0.000 1.917 21 A HA 0.036 4.372 4.320 0.027 0.000 0.219 21 A C 1.623 179.087 177.584 -0.202 0.000 1.182 21 A CA 1.624 53.454 52.037 -0.346 0.000 0.633 21 A CB -0.569 18.021 19.000 -0.683 0.000 0.819 21 A HN 0.363 nan 8.150 nan 0.000 0.448 22 F N -0.523 119.402 119.950 -0.043 0.000 2.730 22 F HA 0.489 5.035 4.527 0.032 0.000 0.295 22 F C 2.001 177.756 175.800 -0.076 0.000 1.143 22 F CA -0.779 57.174 58.000 -0.079 0.000 1.367 22 F CB -1.031 37.874 39.000 -0.158 0.000 0.970 22 F HN 0.232 nan 8.300 nan 0.000 0.514 23 A N 0.421 123.269 122.820 0.047 0.000 1.986 23 A HA -0.203 4.134 4.320 0.027 0.000 0.220 23 A C 1.732 179.311 177.584 -0.009 0.000 1.171 23 A CA 1.853 53.874 52.037 -0.026 0.000 0.640 23 A CB -0.337 18.623 19.000 -0.066 0.000 0.811 23 A HN 0.385 nan 8.150 nan 0.000 0.451 24 N N -0.780 117.935 118.700 0.026 0.000 2.377 24 N HA 0.093 4.849 4.740 0.027 0.000 0.259 24 N C -1.059 174.469 175.510 0.030 0.000 1.332 24 N CA 0.096 53.158 53.050 0.020 0.000 0.877 24 N CB 0.988 39.486 38.487 0.017 0.000 1.299 24 N HN 0.169 nan 8.380 nan 0.000 0.501 25 T N 2.486 117.055 114.554 0.025 0.000 2.756 25 T HA 0.353 4.719 4.350 0.027 0.000 0.290 25 T C -2.552 172.078 174.700 -0.116 0.000 0.985 25 T CA -1.307 60.770 62.100 -0.038 0.000 0.955 25 T CB 2.090 70.908 68.868 -0.084 0.000 0.930 25 T HN -0.055 nan 8.240 nan 0.000 0.451 26 P HA 0.148 nan 4.420 nan 0.000 0.266 26 P C 0.661 177.818 177.300 -0.238 0.000 1.195 26 P CA -0.154 62.863 63.100 -0.138 0.000 0.768 26 P CB 0.501 32.122 31.700 -0.132 0.000 0.838 27 A N 3.787 126.524 122.820 -0.137 0.000 1.917 27 A HA -0.260 4.076 4.320 0.027 0.000 0.219 27 A C 1.953 179.441 177.584 -0.159 0.000 1.182 27 A CA 1.955 53.900 52.037 -0.154 0.000 0.633 27 A CB -1.710 17.250 19.000 -0.067 0.000 0.819 27 A HN 0.807 nan 8.150 nan 0.000 0.448 28 H N -0.857 118.162 119.070 -0.084 0.000 2.457 28 H HA -0.021 4.550 4.556 0.024 0.000 0.294 28 H C 1.502 176.800 175.328 -0.049 0.000 1.064 28 H CA 1.365 57.376 56.048 -0.062 0.000 1.330 28 H CB -0.398 29.343 29.762 -0.034 0.000 1.395 28 H HN 0.654 nan 8.280 nan 0.000 0.541 29 E N 1.059 120.912 120.200 -0.578 0.000 2.047 29 E HA -0.066 4.300 4.350 0.027 0.000 0.191 29 E C 2.644 179.174 176.600 -0.116 0.000 0.987 29 E CA 0.987 57.230 56.400 -0.261 0.000 0.799 29 E CB 0.071 29.651 29.700 -0.200 0.000 0.752 29 E HN 0.429 nan 8.360 nan 0.000 0.449 30 L N 0.481 121.454 121.223 -0.416 0.000 2.042 30 L HA -0.127 4.229 4.340 0.027 0.000 0.210 30 L C 2.628 179.373 176.870 -0.209 0.000 1.076 30 L CA 1.337 55.862 54.840 -0.525 0.000 0.749 30 L CB -0.823 40.790 42.059 -0.743 0.000 0.893 30 L HN 0.216 nan 8.230 nan 0.000 0.432 31 G N -0.341 108.372 108.800 -0.146 0.000 2.418 31 G HA2 -0.214 3.763 3.960 0.027 0.000 0.217 31 G HA3 -0.214 3.763 3.960 0.027 0.000 0.217 31 G C 1.810 176.698 174.900 -0.021 0.000 1.158 31 G CA 0.792 45.849 45.100 -0.072 0.000 0.771 31 G HN 0.455 nan 8.290 nan 0.000 0.545 32 A N 0.314 123.139 122.820 0.008 0.000 1.908 32 A HA -0.066 4.270 4.320 0.027 0.000 0.218 32 A C 2.514 180.122 177.584 0.041 0.000 1.181 32 A CA 2.529 54.588 52.037 0.036 0.000 0.627 32 A CB -1.023 18.013 19.000 0.060 0.000 0.818 32 A HN 0.297 nan 8.150 nan 0.000 0.445 33 T N -0.796 113.804 114.554 0.077 0.000 2.788 33 T HA -0.086 4.280 4.350 0.027 0.000 0.268 33 T C 1.801 176.533 174.700 0.053 0.000 1.044 33 T CA 1.502 63.656 62.100 0.091 0.000 1.139 33 T CB -0.249 68.759 68.868 0.234 0.000 0.867 33 T HN 0.146 nan 8.240 nan 0.000 0.454 34 V N 0.917 120.847 119.914 0.028 0.000 2.591 34 V HA -0.009 4.127 4.120 0.027 0.000 0.249 34 V C 2.244 178.346 176.094 0.013 0.000 1.053 34 V CA 1.026 63.335 62.300 0.016 0.000 1.068 34 V CB -0.399 31.417 31.823 -0.011 0.000 0.689 34 V HN 0.483 nan 8.190 nan 0.000 0.462 35 I N -0.308 120.265 120.570 0.005 0.000 2.179 35 I HA -0.216 3.970 4.170 0.027 0.000 0.242 35 I C 2.563 178.686 176.117 0.011 0.000 1.088 35 I CA 1.525 62.826 61.300 0.002 0.000 1.357 35 I CB -0.480 37.519 38.000 -0.002 0.000 1.051 35 I HN 0.221 nan 8.210 nan 0.000 0.409 36 S N 0.725 116.434 115.700 0.015 0.000 2.387 36 S HA -0.229 4.258 4.470 0.027 0.000 0.230 36 S C 2.169 176.780 174.600 0.019 0.000 1.035 36 S CA 1.544 59.753 58.200 0.015 0.000 1.014 36 S CB -0.357 62.851 63.200 0.012 0.000 0.836 36 S HN 0.577 nan 8.310 nan 0.000 0.466 37 A N 1.091 123.926 122.820 0.025 0.000 1.930 37 A HA 0.024 4.360 4.320 0.027 0.000 0.215 37 A C 2.407 180.016 177.584 0.041 0.000 1.176 37 A CA 1.315 53.371 52.037 0.032 0.000 0.632 37 A CB -0.814 18.207 19.000 0.036 0.000 0.819 37 A HN 0.514 nan 8.150 nan 0.000 0.445 38 V N -2.453 117.484 119.914 0.040 0.000 2.427 38 V HA -0.140 3.996 4.120 0.027 0.000 0.248 38 V C 2.140 178.254 176.094 0.034 0.000 1.051 38 V CA 1.465 63.793 62.300 0.045 0.000 1.048 38 V CB -0.983 30.861 31.823 0.035 0.000 0.666 38 V HN 0.238 nan 8.190 nan 0.000 0.456 39 L N 0.637 121.874 121.223 0.023 0.000 1.976 39 L HA -0.090 4.266 4.340 0.027 0.000 0.209 39 L C 2.814 179.697 176.870 0.021 0.000 1.071 39 L CA 2.316 57.167 54.840 0.018 0.000 0.746 39 L CB -1.611 40.456 42.059 0.013 0.000 0.890 39 L HN 0.510 nan 8.230 nan 0.000 0.432 40 E N 0.064 120.278 120.200 0.022 0.000 2.058 40 E HA -0.244 4.122 4.350 0.027 0.000 0.194 40 E C 2.313 178.932 176.600 0.031 0.000 0.997 40 E CA 1.323 57.737 56.400 0.023 0.000 0.801 40 E CB 0.060 29.772 29.700 0.020 0.000 0.746 40 E HN 0.410 nan 8.360 nan 0.000 0.450 41 R N -0.289 120.236 120.500 0.043 0.000 2.120 41 R HA -0.054 4.302 4.340 0.027 0.000 0.234 41 R C 2.211 178.542 176.300 0.051 0.000 1.123 41 R CA 1.137 57.272 56.100 0.059 0.000 0.975 41 R CB -0.169 30.187 30.300 0.093 0.000 0.866 41 R HN 0.104 nan 8.270 nan 0.000 0.446 42 A N -0.025 122.818 122.820 0.039 0.000 2.218 42 A HA 0.216 4.552 4.320 0.027 0.000 0.209 42 A C 1.407 179.004 177.584 0.021 0.000 1.168 42 A CA 0.618 52.672 52.037 0.028 0.000 0.804 42 A CB -0.049 18.963 19.000 0.021 0.000 0.834 42 A HN 0.404 nan 8.150 nan 0.000 0.482 43 G N -0.916 107.897 108.800 0.021 0.000 2.198 43 G HA2 -0.179 3.797 3.960 0.027 0.000 0.260 43 G HA3 -0.179 3.797 3.960 0.027 0.000 0.260 43 G C 0.036 174.944 174.900 0.013 0.000 1.025 43 G CA 0.385 45.495 45.100 0.016 0.000 0.769 43 G HN 0.834 nan 8.290 nan 0.000 0.507 44 V N 0.289 120.211 119.914 0.013 0.000 2.435 44 V HA 0.797 4.933 4.120 0.027 0.000 0.290 44 V C 0.826 176.926 176.094 0.010 0.000 1.030 44 V CA -0.407 61.900 62.300 0.010 0.000 0.881 44 V CB 1.566 33.394 31.823 0.009 0.000 0.983 44 V HN 0.999 nan 8.190 nan 0.000 0.445 45 A N 3.520 126.345 122.820 0.008 0.000 2.304 45 A HA 0.698 5.034 4.320 0.027 0.000 0.271 45 A C 1.452 179.041 177.584 0.007 0.000 1.091 45 A CA 0.288 52.330 52.037 0.008 0.000 0.812 45 A CB 0.703 19.707 19.000 0.007 0.000 1.056 45 A HN 1.286 nan 8.150 nan 0.000 0.489 46 A N 1.427 124.251 122.820 0.007 0.000 1.972 46 A HA 0.095 4.431 4.320 0.027 0.000 0.219 46 A C 2.120 179.708 177.584 0.007 0.000 1.169 46 A CA 2.033 54.074 52.037 0.007 0.000 0.635 46 A CB -1.151 17.853 19.000 0.007 0.000 0.810 46 A HN 1.492 nan 8.150 nan 0.000 0.446 47 G N -0.551 108.253 108.800 0.007 0.000 2.501 47 G HA2 -0.187 3.789 3.960 0.027 0.000 0.220 47 G HA3 -0.187 3.789 3.960 0.027 0.000 0.220 47 G C 1.278 176.182 174.900 0.008 0.000 1.114 47 G CA 0.938 46.042 45.100 0.007 0.000 0.757 47 G HN 0.701 nan 8.290 nan 0.000 0.559 48 E N -0.530 119.675 120.200 0.007 0.000 2.385 48 E HA 0.098 4.464 4.350 0.027 0.000 0.194 48 E C 0.299 176.903 176.600 0.008 0.000 1.013 48 E CA -0.347 56.058 56.400 0.008 0.000 0.866 48 E CB 0.530 30.235 29.700 0.007 0.000 0.832 48 E HN 0.203 nan 8.360 nan 0.000 0.500 49 V N 2.439 122.357 119.914 0.007 0.000 2.572 49 V HA -0.035 4.101 4.120 0.027 0.000 0.291 49 V C 0.749 176.850 176.094 0.011 0.000 1.039 49 V CA 0.379 62.683 62.300 0.006 0.000 1.055 49 V CB 1.090 32.914 31.823 0.003 0.000 0.969 49 V HN 0.191 nan 8.190 nan 0.000 0.482 50 N N 2.800 121.508 118.700 0.015 0.000 2.305 50 N HA 0.085 4.841 4.740 0.027 0.000 0.179 50 N C 0.397 175.929 175.510 0.038 0.000 1.019 50 N CA 0.321 53.386 53.050 0.025 0.000 0.869 50 N CB 0.515 39.019 38.487 0.028 0.000 1.000 50 N HN 0.812 nan 8.380 nan 0.000 0.431 51 E N -0.054 120.166 120.200 0.033 0.000 2.366 51 E HA 0.412 4.778 4.350 0.027 0.000 0.278 51 E C -1.863 174.727 176.600 -0.016 0.000 0.923 51 E CA -0.605 55.821 56.400 0.044 0.000 0.761 51 E CB 2.099 31.871 29.700 0.119 0.000 1.231 51 E HN -0.272 nan 8.360 nan 0.000 0.443 52 V N 4.595 124.480 119.914 -0.048 0.000 2.448 52 V HA 0.476 4.613 4.120 0.027 0.000 0.295 52 V C -0.375 175.539 176.094 -0.300 0.000 1.025 52 V CA -0.535 61.690 62.300 -0.125 0.000 0.859 52 V CB 1.424 33.199 31.823 -0.080 0.000 0.988 52 V HN 0.544 nan 8.190 nan 0.000 0.431 53 I N 6.406 126.729 120.570 -0.410 0.000 2.411 53 I HA 0.475 4.661 4.170 0.027 0.000 0.284 53 I C -0.938 174.896 176.117 -0.471 0.000 1.012 53 I CA -0.291 60.566 61.300 -0.737 0.000 1.119 53 I CB 1.446 38.912 38.000 -0.890 0.000 1.261 53 I HN 0.325 nan 8.210 nan 0.000 0.448 54 L N 5.715 126.701 121.223 -0.394 0.000 2.342 54 L HA 0.539 4.895 4.340 0.027 0.000 0.276 54 L C 0.787 177.543 176.870 -0.190 0.000 0.997 54 L CA -0.657 54.044 54.840 -0.232 0.000 0.838 54 L CB 1.805 43.775 42.059 -0.148 0.000 1.224 54 L HN 0.662 nan 8.230 nan 0.000 0.416 55 G N 2.428 111.130 108.800 -0.163 0.000 2.321 55 G HA2 0.241 4.217 3.960 0.027 0.000 0.237 55 G HA3 0.241 4.217 3.960 0.027 0.000 0.237 55 G C -0.569 174.285 174.900 -0.076 0.000 1.282 55 G CA 0.166 45.205 45.100 -0.102 0.000 0.886 55 G HN 0.668 nan 8.290 nan 0.000 0.528 56 Q N 1.422 121.192 119.800 -0.050 0.000 2.364 56 Q HA 0.258 4.614 4.340 0.027 0.000 0.257 56 Q C -0.472 175.514 176.000 -0.024 0.000 0.956 56 Q CA -0.769 55.010 55.803 -0.041 0.000 0.924 56 Q CB 1.744 30.462 28.738 -0.034 0.000 1.413 56 Q HN 0.298 nan 8.270 nan 0.000 0.418 57 V N 3.879 123.774 119.914 -0.030 0.000 3.125 57 V HA 0.122 4.258 4.120 0.027 0.000 0.249 57 V C 0.594 176.679 176.094 -0.015 0.000 1.113 57 V CA 0.673 62.960 62.300 -0.021 0.000 1.106 57 V CB 0.308 32.113 31.823 -0.030 0.000 0.768 57 V HN 0.669 nan 8.190 nan 0.000 0.468 58 L N 2.284 123.498 121.223 -0.015 0.000 2.637 58 L HA 0.333 4.689 4.340 0.027 0.000 0.241 58 L C -1.801 175.072 176.870 0.005 0.000 1.398 58 L CA -0.642 54.195 54.840 -0.004 0.000 0.895 58 L CB 1.295 43.353 42.059 -0.002 0.000 1.183 58 L HN 0.146 nan 8.230 nan 0.000 0.497 59 P HA 0.084 nan 4.420 nan 0.000 0.261 59 P C 0.678 177.990 177.300 0.021 0.000 1.268 59 P CA 0.054 63.163 63.100 0.015 0.000 0.833 59 P CB 0.499 32.207 31.700 0.012 0.000 1.231 60 A N 0.785 123.617 122.820 0.020 0.000 2.584 60 A HA 0.350 4.686 4.320 0.027 0.000 0.239 60 A C 1.609 179.212 177.584 0.033 0.000 1.043 60 A CA 1.039 53.090 52.037 0.025 0.000 0.756 60 A CB -1.233 17.782 19.000 0.025 0.000 0.963 60 A HN 0.411 nan 8.150 nan 0.000 0.511 61 G N 1.519 110.338 108.800 0.031 0.000 2.225 61 G HA2 -0.299 3.678 3.960 0.027 0.000 0.254 61 G HA3 -0.299 3.678 3.960 0.027 0.000 0.254 61 G C 0.762 175.683 174.900 0.035 0.000 0.988 61 G CA 0.880 46.001 45.100 0.036 0.000 0.625 61 G HN 0.918 nan 8.290 nan 0.000 0.527 62 E N 0.445 120.666 120.200 0.034 0.000 2.435 62 E HA 0.414 4.780 4.350 0.027 0.000 0.195 62 E C 1.447 178.049 176.600 0.003 0.000 1.029 62 E CA 1.140 57.564 56.400 0.041 0.000 0.865 62 E CB -0.113 29.623 29.700 0.059 0.000 0.833 62 E HN 1.756 nan 8.360 nan 0.000 0.510 63 G N 0.680 109.478 108.800 -0.003 0.000 2.710 63 G HA2 -0.271 3.706 3.960 0.027 0.000 0.668 63 G HA3 -0.271 3.706 3.960 0.027 0.000 0.668 63 G C -0.851 174.030 174.900 -0.031 0.000 1.320 63 G CA -0.517 44.570 45.100 -0.022 0.000 0.860 63 G HN 0.233 nan 8.290 nan 0.000 0.538 64 Q N 0.235 120.016 119.800 -0.032 0.000 2.269 64 Q HA 0.139 4.495 4.340 0.027 0.000 0.300 64 Q C 1.121 177.101 176.000 -0.034 0.000 1.070 64 Q CA 0.805 56.594 55.803 -0.024 0.000 0.957 64 Q CB 0.137 28.862 28.738 -0.021 0.000 1.131 64 Q HN 0.964 nan 8.270 nan 0.000 0.377 65 N N 4.243 122.937 118.700 -0.011 0.000 2.724 65 N HA -0.185 4.571 4.740 0.027 0.000 0.293 65 N C -2.303 173.190 175.510 -0.029 0.000 1.090 65 N CA -0.019 53.032 53.050 0.002 0.000 0.793 65 N CB 0.014 38.516 38.487 0.025 0.000 0.958 65 N HN 0.409 nan 8.380 nan 0.000 0.575 66 P HA -0.208 nan 4.420 nan 0.000 0.217 66 P C 1.126 178.411 177.300 -0.026 0.000 1.148 66 P CA 2.209 65.274 63.100 -0.057 0.000 0.834 66 P CB -0.048 31.655 31.700 0.004 0.000 0.783 67 A N -0.432 122.379 122.820 -0.015 0.000 1.908 67 A HA -0.248 4.088 4.320 0.027 0.000 0.218 67 A C 2.389 179.963 177.584 -0.017 0.000 1.181 67 A CA 2.061 54.083 52.037 -0.026 0.000 0.627 67 A CB -1.044 17.927 19.000 -0.047 0.000 0.818 67 A HN 0.029 nan 8.150 nan 0.000 0.445 68 R N 0.079 120.574 120.500 -0.009 0.000 2.092 68 R HA -0.099 4.258 4.340 0.027 0.000 0.231 68 R C 2.235 178.517 176.300 -0.030 0.000 1.119 68 R CA 1.994 58.089 56.100 -0.008 0.000 0.970 68 R CB -0.634 29.666 30.300 0.001 0.000 0.864 68 R HN 0.716 nan 8.270 nan 0.000 0.440 69 Q N -0.468 119.285 119.800 -0.079 0.000 2.061 69 Q HA -0.146 4.210 4.340 0.027 0.000 0.204 69 Q C 2.143 178.147 176.000 0.008 0.000 0.984 69 Q CA 1.858 57.581 55.803 -0.133 0.000 0.846 69 Q CB -0.334 28.115 28.738 -0.481 0.000 0.902 69 Q HN 0.448 nan 8.270 nan 0.000 0.421 70 A N 1.379 124.235 122.820 0.060 0.000 1.877 70 A HA -0.160 4.177 4.320 0.027 0.000 0.216 70 A C 2.370 179.982 177.584 0.047 0.000 1.186 70 A CA 1.760 53.858 52.037 0.101 0.000 0.620 70 A CB -0.957 18.083 19.000 0.067 0.000 0.822 70 A HN 0.412 nan 8.150 nan 0.000 0.443 71 A N -0.687 122.143 122.820 0.017 0.000 1.865 71 A HA -0.165 4.171 4.320 0.027 0.000 0.217 71 A C 2.234 179.827 177.584 0.016 0.000 1.191 71 A CA 2.115 54.157 52.037 0.009 0.000 0.623 71 A CB -0.545 18.455 19.000 0.000 0.000 0.826 71 A HN 0.452 nan 8.150 nan 0.000 0.444 72 M N -0.628 118.981 119.600 0.015 0.000 2.108 72 M HA -0.149 4.347 4.480 0.027 0.000 0.261 72 M C 2.149 178.464 176.300 0.026 0.000 1.066 72 M CA 2.036 57.345 55.300 0.015 0.000 1.107 72 M CB -1.081 31.523 32.600 0.006 0.000 1.356 72 M HN 0.548 nan 8.290 nan 0.000 0.406 73 K N 0.337 120.764 120.400 0.045 0.000 2.209 73 K HA -0.056 4.280 4.320 0.027 0.000 0.204 73 K C 1.578 178.201 176.600 0.038 0.000 1.048 73 K CA 1.337 57.658 56.287 0.056 0.000 0.940 73 K CB 0.004 32.568 32.500 0.107 0.000 0.729 73 K HN 0.269 nan 8.250 nan 0.000 0.451 74 A N -0.180 122.659 122.820 0.032 0.000 2.278 74 A HA 0.239 4.575 4.320 0.027 0.000 0.212 74 A C 1.214 178.807 177.584 0.014 0.000 1.213 74 A CA 0.636 52.686 52.037 0.021 0.000 0.840 74 A CB -0.352 18.659 19.000 0.018 0.000 0.866 74 A HN 0.520 nan 8.150 nan 0.000 0.489 75 G N -1.439 107.369 108.800 0.014 0.000 2.157 75 G HA2 -0.212 3.764 3.960 0.027 0.000 0.248 75 G HA3 -0.212 3.764 3.960 0.027 0.000 0.248 75 G C 0.228 175.133 174.900 0.009 0.000 0.979 75 G CA 0.105 45.211 45.100 0.011 0.000 0.650 75 G HN 0.750 nan 8.290 nan 0.000 0.529 76 V N 3.325 123.245 119.914 0.010 0.000 2.585 76 V HA 0.309 4.445 4.120 0.027 0.000 0.296 76 V C -0.701 175.398 176.094 0.010 0.000 1.035 76 V CA -0.646 61.659 62.300 0.009 0.000 1.084 76 V CB 0.902 32.729 31.823 0.007 0.000 0.953 76 V HN 0.304 nan 8.190 nan 0.000 0.483 77 P HA 0.044 nan 4.420 nan 0.000 0.270 77 P C 0.525 177.832 177.300 0.011 0.000 1.223 77 P CA -0.286 62.819 63.100 0.010 0.000 0.785 77 P CB 0.492 32.197 31.700 0.009 0.000 0.923 78 Q N 0.750 120.556 119.800 0.010 0.000 2.291 78 Q HA -0.200 4.157 4.340 0.027 0.000 0.206 78 Q C 0.811 176.819 176.000 0.012 0.000 0.976 78 Q CA 1.657 57.466 55.803 0.010 0.000 0.875 78 Q CB -0.450 28.292 28.738 0.007 0.000 0.927 78 Q HN 0.389 nan 8.270 nan 0.000 0.450 79 E N 1.284 121.491 120.200 0.012 0.000 2.358 79 E HA 0.125 4.491 4.350 0.027 0.000 0.195 79 E C 0.502 177.113 176.600 0.018 0.000 1.010 79 E CA 0.658 57.066 56.400 0.013 0.000 0.856 79 E CB 0.096 29.803 29.700 0.011 0.000 0.795 79 E HN 0.523 nan 8.360 nan 0.000 0.504 80 A N 0.671 123.503 122.820 0.021 0.000 2.310 80 A HA 0.444 4.780 4.320 0.027 0.000 0.260 80 A C 0.650 178.259 177.584 0.040 0.000 1.112 80 A CA 0.001 52.055 52.037 0.029 0.000 0.804 80 A CB 0.190 19.204 19.000 0.024 0.000 1.081 80 A HN 0.191 nan 8.150 nan 0.000 0.499 81 T N -2.842 111.750 114.554 0.062 0.000 2.910 81 T HA 0.839 5.205 4.350 0.027 0.000 0.287 81 T C -0.443 174.329 174.700 0.120 0.000 1.050 81 T CA -0.158 61.999 62.100 0.094 0.000 1.011 81 T CB 1.728 70.668 68.868 0.120 0.000 1.195 81 T HN 2.147 nan 8.240 nan 0.000 0.540 82 A N 0.831 123.755 122.820 0.174 0.000 2.577 82 A HA 0.701 5.038 4.320 0.027 0.000 0.297 82 A C -1.831 175.919 177.584 0.277 0.000 1.060 82 A CA -1.099 51.023 52.037 0.140 0.000 0.697 82 A CB 1.209 20.235 19.000 0.044 0.000 1.281 82 A HN 1.201 nan 8.150 nan 0.000 0.402 83 W N 1.069 122.356 121.300 -0.021 0.000 3.146 83 W HA 0.733 5.416 4.660 0.038 0.000 0.319 83 W C -0.361 176.144 176.519 -0.023 0.000 1.258 83 W CA -0.797 56.535 57.345 -0.022 0.000 1.189 83 W CB 0.973 30.420 29.460 -0.022 0.000 1.412 83 W HN 1.318 nan 8.180 nan 0.000 0.567 84 G N 1.357 110.281 108.800 0.207 0.000 2.489 84 G HA2 0.827 4.803 3.960 0.027 0.000 0.327 84 G HA3 0.827 4.803 3.960 0.027 0.000 0.327 84 G C -1.177 173.829 174.900 0.177 0.000 1.189 84 G CA -1.006 44.127 45.100 0.055 0.000 0.962 84 G HN 0.613 nan 8.290 nan 0.000 0.486 85 M N -0.577 119.058 119.600 0.059 0.000 2.622 85 M HA 0.665 5.161 4.480 0.027 0.000 0.276 85 M C -1.463 174.866 176.300 0.047 0.000 1.265 85 M CA -1.353 54.019 55.300 0.119 0.000 0.850 85 M CB 2.167 34.880 32.600 0.189 0.000 1.720 85 M HN 0.354 nan 8.290 nan 0.000 0.465 86 N N 0.758 119.495 118.700 0.062 0.000 2.581 86 N HA 0.318 5.074 4.740 0.027 0.000 0.279 86 N C -1.874 173.664 175.510 0.046 0.000 1.124 86 N CA -0.059 53.013 53.050 0.037 0.000 0.833 86 N CB 1.532 40.038 38.487 0.031 0.000 1.338 86 N HN 0.918 nan 8.380 nan 0.000 0.533 87 Q N 5.167 124.992 119.800 0.041 0.000 2.324 87 Q HA 0.368 4.725 4.340 0.027 0.000 0.373 87 Q C -0.285 175.746 176.000 0.052 0.000 0.909 87 Q CA -0.382 55.455 55.803 0.057 0.000 1.135 87 Q CB -0.012 28.768 28.738 0.070 0.000 1.313 87 Q HN 0.741 nan 8.270 nan 0.000 0.417 91 S N 0.837 116.547 115.700 0.016 0.000 2.359 91 S HA -0.053 4.433 4.470 0.027 0.000 0.224 91 S C 2.414 176.986 174.600 -0.046 0.000 1.035 91 S CA 1.887 60.078 58.200 -0.015 0.000 1.018 91 S CB -0.397 62.788 63.200 -0.025 0.000 0.876 91 S HN 0.651 nan 8.310 nan 0.000 0.448 92 G N 0.689 109.463 108.800 -0.043 0.000 2.448 92 G HA2 -0.055 3.921 3.960 0.027 0.000 0.218 92 G HA3 -0.055 3.921 3.960 0.027 0.000 0.218 92 G C 1.338 176.206 174.900 -0.054 0.000 1.135 92 G CA 0.374 45.439 45.100 -0.060 0.000 0.784 92 G HN 0.375 nan 8.290 nan 0.000 0.543 93 L N 0.400 121.609 121.223 -0.024 0.000 2.095 93 L HA 0.276 4.633 4.340 0.027 0.000 0.204 93 L C 2.661 179.490 176.870 -0.068 0.000 1.080 93 L CA 1.419 56.248 54.840 -0.019 0.000 0.759 93 L CB -0.402 41.678 42.059 0.035 0.000 0.914 93 L HN 0.177 nan 8.230 nan 0.000 0.439 94 R N 0.144 120.606 120.500 -0.063 0.000 2.120 94 R HA -0.034 4.322 4.340 0.027 0.000 0.234 94 R C 2.085 178.258 176.300 -0.210 0.000 1.123 94 R CA 1.498 57.515 56.100 -0.138 0.000 0.975 94 R CB -0.740 29.529 30.300 -0.052 0.000 0.866 94 R HN 0.412 nan 8.270 nan 0.000 0.446 95 A N -0.125 122.592 122.820 -0.173 0.000 1.940 95 A HA -0.108 4.228 4.320 0.027 0.000 0.219 95 A C 2.257 179.703 177.584 -0.230 0.000 1.176 95 A CA 1.782 53.680 52.037 -0.232 0.000 0.631 95 A CB -0.677 18.179 19.000 -0.240 0.000 0.814 95 A HN 0.189 nan 8.150 nan 0.000 0.446 96 V N -0.174 119.628 119.914 -0.187 0.000 2.295 96 V HA -0.257 3.879 4.120 0.027 0.000 0.246 96 V C 3.049 179.006 176.094 -0.229 0.000 1.049 96 V CA 1.961 64.160 62.300 -0.169 0.000 1.024 96 V CB -1.336 30.422 31.823 -0.109 0.000 0.648 96 V HN 0.618 nan 8.190 nan 0.000 0.447 97 A N -0.199 122.407 122.820 -0.357 0.000 1.902 97 A HA -0.159 4.177 4.320 0.027 0.000 0.217 97 A C 2.225 179.502 177.584 -0.512 0.000 1.181 97 A CA 1.824 53.487 52.037 -0.623 0.000 0.623 97 A CB -0.563 17.610 19.000 -1.379 0.000 0.818 97 A HN 0.510 nan 8.150 nan 0.000 0.443 98 L N -0.752 120.244 121.223 -0.378 0.000 2.083 98 L HA -0.115 4.241 4.340 0.027 0.000 0.209 98 L C 2.815 179.636 176.870 -0.082 0.000 1.083 98 L CA 0.997 55.736 54.840 -0.169 0.000 0.752 98 L CB -0.738 41.292 42.059 -0.049 0.000 0.899 98 L HN 0.493 nan 8.230 nan 0.000 0.433 99 G N -0.384 108.339 108.800 -0.129 0.000 2.418 99 G HA2 -0.300 3.676 3.960 0.027 0.000 0.217 99 G HA3 -0.300 3.676 3.960 0.027 0.000 0.217 99 G C 1.608 176.472 174.900 -0.061 0.000 1.158 99 G CA 0.659 45.709 45.100 -0.083 0.000 0.771 99 G HN 0.179 nan 8.290 nan 0.000 0.545 100 M N 0.564 120.106 119.600 -0.096 0.000 2.108 100 M HA -0.129 4.368 4.480 0.027 0.000 0.261 100 M C 2.462 178.743 176.300 -0.032 0.000 1.066 100 M CA 1.786 57.047 55.300 -0.064 0.000 1.107 100 M CB -0.742 31.808 32.600 -0.084 0.000 1.356 100 M HN 0.350 nan 8.290 nan 0.000 0.406 101 Q N -0.347 119.427 119.800 -0.044 0.000 2.167 101 Q HA -0.191 4.165 4.340 0.027 0.000 0.202 101 Q C 2.005 178.020 176.000 0.025 0.000 0.970 101 Q CA 1.325 57.132 55.803 0.006 0.000 0.855 101 Q CB -0.131 28.613 28.738 0.010 0.000 0.911 101 Q HN 0.565 nan 8.270 nan 0.000 0.438 102 Q N 0.379 120.198 119.800 0.031 0.000 2.135 102 Q HA -0.135 4.221 4.340 0.027 0.000 0.204 102 Q C 2.025 178.043 176.000 0.031 0.000 0.981 102 Q CA 1.312 57.143 55.803 0.047 0.000 0.856 102 Q CB -0.202 28.580 28.738 0.073 0.000 0.902 102 Q HN 0.487 nan 8.270 nan 0.000 0.425 103 I N 0.278 120.859 120.570 0.019 0.000 2.333 103 I HA -0.143 4.043 4.170 0.027 0.000 0.246 103 I C 2.259 178.387 176.117 0.018 0.000 1.106 103 I CA 0.809 62.118 61.300 0.016 0.000 1.411 103 I CB -0.371 37.634 38.000 0.007 0.000 1.082 103 I HN 0.035 nan 8.210 nan 0.000 0.420 104 A N 0.645 123.478 122.820 0.021 0.000 1.972 104 A HA -0.193 4.144 4.320 0.027 0.000 0.219 104 A C 2.261 179.861 177.584 0.027 0.000 1.169 104 A CA 2.225 54.278 52.037 0.027 0.000 0.635 104 A CB -1.028 17.995 19.000 0.038 0.000 0.810 104 A HN 0.510 nan 8.150 nan 0.000 0.446 105 T N -4.694 109.876 114.554 0.027 0.000 3.122 105 T HA 0.421 4.788 4.350 0.027 0.000 0.250 105 T C 1.242 175.954 174.700 0.019 0.000 1.067 105 T CA 0.985 63.100 62.100 0.024 0.000 0.966 105 T CB 0.061 68.945 68.868 0.026 0.000 1.002 105 T HN 1.676 nan 8.240 nan 0.000 0.542 106 G N 1.617 110.429 108.800 0.019 0.000 2.143 106 G HA2 -0.228 3.748 3.960 0.027 0.000 0.248 106 G HA3 -0.228 3.748 3.960 0.027 0.000 0.248 106 G C 0.452 175.361 174.900 0.016 0.000 0.991 106 G CA 0.266 45.376 45.100 0.016 0.000 0.689 106 G HN 0.543 nan 8.290 nan 0.000 0.522 107 D N 0.125 120.536 120.400 0.020 0.000 2.333 107 D HA 0.432 5.088 4.640 0.027 0.000 0.208 107 D C 1.351 177.667 176.300 0.026 0.000 0.984 107 D CA 1.420 55.433 54.000 0.021 0.000 0.873 107 D CB 0.467 41.281 40.800 0.023 0.000 0.935 107 D HN 1.005 nan 8.370 nan 0.000 0.521 108 A N -0.774 122.062 122.820 0.027 0.000 2.606 108 A HA 0.547 4.883 4.320 0.027 0.000 0.293 108 A C 0.333 177.928 177.584 0.019 0.000 1.082 108 A CA -0.440 51.613 52.037 0.027 0.000 0.685 108 A CB 1.592 20.614 19.000 0.037 0.000 1.284 108 A HN -0.124 nan 8.150 nan 0.000 0.408 109 S N -0.304 115.405 115.700 0.016 0.000 2.527 109 S HA 0.380 4.867 4.470 0.027 0.000 0.227 109 S C 0.283 174.888 174.600 0.008 0.000 1.059 109 S CA 0.505 58.712 58.200 0.011 0.000 0.919 109 S CB 0.074 63.280 63.200 0.010 0.000 0.805 109 S HN 0.547 nan 8.310 nan 0.000 0.500 110 I N 2.628 123.203 120.570 0.008 0.000 2.478 110 I HA 0.430 4.617 4.170 0.027 0.000 0.287 110 I C -1.448 174.669 176.117 -0.000 0.000 1.042 110 I CA -0.399 60.903 61.300 0.003 0.000 1.067 110 I CB 1.897 39.900 38.000 0.004 0.000 1.233 110 I HN 0.045 nan 8.210 nan 0.000 0.431 111 I N 6.351 126.915 120.570 -0.011 0.000 2.608 111 I HA 0.435 4.622 4.170 0.027 0.000 0.295 111 I C -0.261 175.833 176.117 -0.039 0.000 1.049 111 I CA -0.859 60.426 61.300 -0.025 0.000 1.063 111 I CB 2.507 40.488 38.000 -0.031 0.000 1.248 111 I HN 0.120 nan 8.210 nan 0.000 0.424 112 V N 4.653 124.535 119.914 -0.052 0.000 2.398 112 V HA 0.782 4.918 4.120 0.027 0.000 0.286 112 V C 0.185 176.215 176.094 -0.107 0.000 1.026 112 V CA -0.473 61.790 62.300 -0.062 0.000 0.868 112 V CB 1.453 33.249 31.823 -0.045 0.000 0.982 112 V HN 0.885 nan 8.190 nan 0.000 0.443 113 A N 3.499 126.253 122.820 -0.110 0.000 2.422 113 A HA 1.023 5.359 4.320 0.027 0.000 0.302 113 A C 0.137 177.648 177.584 -0.122 0.000 1.041 113 A CA 0.199 52.143 52.037 -0.155 0.000 0.708 113 A CB 2.029 20.929 19.000 -0.166 0.000 1.257 113 A HN 1.280 nan 8.150 nan 0.000 0.414 114 G N 0.069 108.786 108.800 -0.138 0.000 2.637 114 G HA2 0.704 4.680 3.960 0.027 0.000 0.112 114 G HA3 0.704 4.680 3.960 0.027 0.000 0.112 114 G C -0.123 174.709 174.900 -0.113 0.000 1.181 114 G CA 0.535 45.573 45.100 -0.103 0.000 1.150 114 G HN 1.930 nan 8.290 nan 0.000 0.561 115 G N -0.719 108.027 108.800 -0.091 0.000 2.649 115 G HA2 0.761 4.737 3.960 0.027 0.000 0.290 115 G HA3 0.761 4.737 3.960 0.027 0.000 0.290 115 G C -0.856 173.990 174.900 -0.090 0.000 1.426 115 G CA 0.007 45.051 45.100 -0.094 0.000 0.794 115 G HN 1.495 nan 8.290 nan 0.000 0.483 116 M N -0.771 118.774 119.600 -0.091 0.000 2.465 116 M HA 0.898 5.394 4.480 0.027 0.000 0.284 116 M C -1.886 174.358 176.300 -0.093 0.000 1.212 116 M CA -0.916 54.323 55.300 -0.101 0.000 0.910 116 M CB 2.755 35.296 32.600 -0.099 0.000 1.725 116 M HN 0.477 nan 8.290 nan 0.000 0.477 117 E N 0.879 121.016 120.200 -0.105 0.000 2.347 117 E HA 0.467 4.834 4.350 0.027 0.000 0.285 117 E C -1.952 174.603 176.600 -0.075 0.000 0.925 117 E CA -0.140 56.210 56.400 -0.083 0.000 0.779 117 E CB 2.471 32.114 29.700 -0.096 0.000 1.233 117 E HN 0.717 nan 8.360 nan 0.000 0.414 118 S N 5.191 120.864 115.700 -0.045 0.000 2.516 118 S HA 0.294 4.780 4.470 0.027 0.000 0.268 118 S C 0.744 175.367 174.600 0.039 0.000 1.251 118 S CA -0.373 57.820 58.200 -0.012 0.000 1.153 118 S CB 0.144 63.327 63.200 -0.028 0.000 1.009 118 S HN 0.713 nan 8.310 nan 0.000 0.479 119 M N 2.275 121.921 119.600 0.077 0.000 2.175 119 M HA -0.054 4.442 4.480 0.027 0.000 0.264 119 M C 2.315 178.799 176.300 0.306 0.000 1.063 119 M CA 1.203 56.596 55.300 0.156 0.000 1.119 119 M CB -0.465 32.210 32.600 0.124 0.000 1.377 119 M HN 0.581 nan 8.290 nan 0.000 0.415 120 S N 0.621 116.468 115.700 0.245 0.000 2.365 120 S HA -0.116 4.371 4.470 0.027 0.000 0.225 120 S C 1.786 176.398 174.600 0.020 0.000 1.039 120 S CA 1.336 59.553 58.200 0.028 0.000 1.033 120 S CB -0.249 62.904 63.200 -0.079 0.000 0.887 120 S HN 0.480 nan 8.310 nan 0.000 0.447 121 M N 1.035 120.658 119.600 0.038 0.000 2.619 121 M HA 0.166 4.663 4.480 0.027 0.000 0.251 121 M C 0.816 177.153 176.300 0.061 0.000 1.106 121 M CA -0.003 55.318 55.300 0.035 0.000 1.086 121 M CB -0.852 31.761 32.600 0.022 0.000 1.465 121 M HN 0.184 nan 8.290 nan 0.000 0.506 122 A N 3.221 126.091 122.820 0.083 0.000 2.540 122 A HA 0.270 4.606 4.320 0.027 0.000 0.239 122 A C -2.006 175.633 177.584 0.093 0.000 1.061 122 A CA -0.774 51.307 52.037 0.074 0.000 0.758 122 A CB -0.636 18.407 19.000 0.072 0.000 0.991 122 A HN 0.150 nan 8.150 nan 0.000 0.502 123 P HA 0.385 nan 4.420 nan 0.000 0.280 123 P C -0.859 176.510 177.300 0.115 0.000 1.272 123 P CA -0.376 62.802 63.100 0.131 0.000 0.819 123 P CB 0.617 32.376 31.700 0.099 0.000 1.122 124 H N -1.129 117.977 119.070 0.060 0.000 2.487 124 H HA 0.444 5.016 4.556 0.027 0.000 0.333 124 H C 0.319 175.689 175.328 0.071 0.000 1.114 124 H CA 0.067 56.155 56.048 0.066 0.000 1.310 124 H CB 0.325 30.124 29.762 0.061 0.000 1.462 124 H HN 0.609 nan 8.280 nan 0.000 0.516 125 C N 0.966 120.357 119.300 0.151 0.000 3.236 125 C HA 0.998 5.475 4.460 0.027 0.000 0.312 125 C C -0.746 174.341 174.990 0.161 0.000 1.374 125 C CA -0.693 58.406 59.018 0.136 0.000 1.455 125 C CB 0.827 28.620 27.740 0.088 0.000 1.834 125 C HN 1.002 nan 8.230 nan 0.000 0.460 126 A N 0.250 123.165 122.820 0.158 0.000 2.547 126 A HA 0.632 4.968 4.320 0.027 0.000 0.297 126 A C -1.106 176.541 177.584 0.104 0.000 1.056 126 A CA -0.257 51.877 52.037 0.161 0.000 0.688 126 A CB 0.628 19.786 19.000 0.264 0.000 1.282 126 A HN 1.272 nan 8.150 nan 0.000 0.400 127 H N 2.945 122.000 119.070 -0.024 0.000 2.955 127 H HA 0.394 4.966 4.556 0.027 0.000 0.290 127 H C -0.453 174.795 175.328 -0.133 0.000 1.047 127 H CA 0.225 56.237 56.048 -0.059 0.000 1.484 127 H CB 0.513 30.247 29.762 -0.047 0.000 1.501 127 H HN 0.552 nan 8.280 nan 0.000 0.521 128 L N 5.075 126.074 121.223 -0.374 0.000 3.016 128 L HA 0.186 4.543 4.340 0.027 0.000 0.267 128 L C 2.252 178.884 176.870 -0.397 0.000 1.182 128 L CA -0.133 54.464 54.840 -0.405 0.000 0.997 128 L CB 0.230 42.140 42.059 -0.248 0.000 1.354 128 L HN 0.583 nan 8.230 nan 0.000 0.569 129 R N 0.576 120.766 120.500 -0.518 0.000 2.092 129 R HA -0.037 4.319 4.340 0.027 0.000 0.231 129 R C 2.005 178.164 176.300 -0.235 0.000 1.119 129 R CA 1.447 57.379 56.100 -0.281 0.000 0.970 129 R CB -0.265 29.969 30.300 -0.110 0.000 0.864 129 R HN 0.330 nan 8.270 nan 0.000 0.440 130 G N 0.195 108.800 108.800 -0.325 0.000 2.985 130 G HA2 0.270 4.246 3.960 0.027 0.000 0.209 130 G HA3 0.270 4.246 3.960 0.027 0.000 0.209 130 G C 0.456 175.258 174.900 -0.163 0.000 1.165 130 G CA 0.317 45.315 45.100 -0.171 0.000 0.776 130 G HN 0.552 nan 8.290 nan 0.000 0.541 131 G N -1.217 107.452 108.800 -0.218 0.000 2.880 131 G HA2 -0.047 3.930 3.960 0.027 0.000 0.617 131 G HA3 -0.047 3.930 3.960 0.027 0.000 0.617 131 G C -0.528 174.256 174.900 -0.193 0.000 1.493 131 G CA -0.303 44.685 45.100 -0.186 0.000 0.916 131 G HN 0.893 nan 8.290 nan 0.000 0.553 132 V N 1.459 121.271 119.914 -0.170 0.000 2.305 132 V HA 0.315 4.451 4.120 0.027 0.000 0.275 132 V C 1.206 177.275 176.094 -0.042 0.000 1.020 132 V CA -0.105 62.118 62.300 -0.127 0.000 0.811 132 V CB 1.034 32.745 31.823 -0.187 0.000 1.031 132 V HN 0.868 nan 8.190 nan 0.000 0.439 133 K N 3.475 123.858 120.400 -0.028 0.000 2.097 133 K HA 0.140 4.477 4.320 0.027 0.000 0.205 133 K C 0.598 177.204 176.600 0.011 0.000 1.050 133 K CA 1.297 57.578 56.287 -0.011 0.000 0.938 133 K CB 0.232 32.726 32.500 -0.011 0.000 0.718 133 K HN 0.711 nan 8.250 nan 0.000 0.442 134 M N -1.925 117.689 119.600 0.023 0.000 2.490 134 M HA 0.423 4.919 4.480 0.027 0.000 0.286 134 M C -1.354 174.981 176.300 0.058 0.000 1.185 134 M CA -0.178 55.146 55.300 0.039 0.000 0.912 134 M CB 2.412 35.028 32.600 0.027 0.000 1.744 134 M HN 0.198 nan 8.290 nan 0.000 0.494 135 G N 2.064 110.906 108.800 0.071 0.000 2.699 135 G HA2 -0.034 3.942 3.960 0.027 0.000 0.686 135 G HA3 -0.034 3.942 3.960 0.027 0.000 0.686 135 G C -1.591 173.385 174.900 0.127 0.000 1.301 135 G CA -0.470 44.677 45.100 0.078 0.000 0.816 135 G HN 0.972 nan 8.290 nan 0.000 0.595 136 D N -0.266 120.188 120.400 0.090 0.000 2.400 136 D HA 0.573 5.229 4.640 0.027 0.000 0.238 136 D C 0.581 176.981 176.300 0.167 0.000 1.157 136 D CA 1.153 55.194 54.000 0.068 0.000 0.889 136 D CB 0.506 41.304 40.800 -0.002 0.000 1.199 136 D HN 0.793 nan 8.370 nan 0.000 0.436 137 F N -2.265 117.697 119.950 0.020 0.000 2.626 137 F HA 0.537 5.080 4.527 0.027 0.000 0.311 137 F C -0.697 175.124 175.800 0.034 0.000 1.088 137 F CA -1.285 56.730 58.000 0.025 0.000 0.949 137 F CB 1.344 40.357 39.000 0.022 0.000 1.322 137 F HN -0.117 nan 8.300 nan 0.000 0.461 138 K N 3.236 123.741 120.400 0.176 0.000 2.201 138 K HA 0.391 4.727 4.320 0.027 0.000 0.278 138 K C -0.635 176.082 176.600 0.195 0.000 1.027 138 K CA -0.796 55.544 56.287 0.087 0.000 0.909 138 K CB 1.301 33.865 32.500 0.107 0.000 1.062 138 K HN 0.583 nan 8.250 nan 0.000 0.465 139 M N 4.282 123.943 119.600 0.103 0.000 2.143 139 M HA 0.210 4.706 4.480 0.027 0.000 0.348 139 M C -0.185 176.239 176.300 0.207 0.000 1.375 139 M CA -0.345 55.070 55.300 0.191 0.000 1.124 139 M CB 0.121 32.813 32.600 0.154 0.000 1.669 139 M HN 0.342 nan 8.290 nan 0.000 0.469 140 I N 2.843 123.509 120.570 0.159 0.000 2.353 140 I HA 0.136 4.322 4.170 0.027 0.000 0.293 140 I C 0.412 176.480 176.117 -0.082 0.000 0.992 140 I CA -0.571 60.770 61.300 0.068 0.000 1.268 140 I CB 1.132 39.167 38.000 0.059 0.000 1.387 140 I HN 0.490 nan 8.210 nan 0.000 0.478 141 D N 4.720 124.984 120.400 -0.228 0.000 2.344 141 D HA 0.015 4.671 4.640 0.027 0.000 0.253 141 D C 1.360 177.530 176.300 -0.216 0.000 1.255 141 D CA 0.006 53.692 54.000 -0.524 0.000 0.894 141 D CB 1.050 41.612 40.800 -0.395 0.000 1.067 141 D HN 0.692 nan 8.370 nan 0.000 0.492 142 T N 1.348 115.804 114.554 -0.163 0.000 2.915 142 T HA -0.206 4.161 4.350 0.027 0.000 0.269 142 T C 1.988 176.661 174.700 -0.045 0.000 1.071 142 T CA 0.727 62.789 62.100 -0.064 0.000 1.132 142 T CB -0.202 68.650 68.868 -0.026 0.000 0.878 142 T HN 0.503 nan 8.240 nan 0.000 0.479 143 M N 0.566 120.141 119.600 -0.042 0.000 2.086 143 M HA -0.058 4.439 4.480 0.027 0.000 0.261 143 M C 1.848 178.135 176.300 -0.022 0.000 1.067 143 M CA 1.827 57.117 55.300 -0.016 0.000 1.116 143 M CB -0.244 32.370 32.600 0.023 0.000 1.348 143 M HN 0.165 nan 8.290 nan 0.000 0.407 144 I N 0.499 121.060 120.570 -0.015 0.000 2.233 144 I HA -0.208 3.978 4.170 0.027 0.000 0.243 144 I C 2.389 178.507 176.117 0.000 0.000 1.093 144 I CA 1.362 62.674 61.300 0.020 0.000 1.380 144 I CB -1.511 36.527 38.000 0.064 0.000 1.067 144 I HN 0.327 nan 8.210 nan 0.000 0.413 145 K N 1.560 121.952 120.400 -0.013 0.000 2.002 145 K HA -0.164 4.172 4.320 0.027 0.000 0.209 145 K C 1.501 178.079 176.600 -0.037 0.000 1.048 145 K CA 1.780 58.055 56.287 -0.020 0.000 0.930 145 K CB -0.140 32.347 32.500 -0.021 0.000 0.714 145 K HN 0.209 nan 8.250 nan 0.000 0.438 146 D N -1.647 118.732 120.400 -0.035 0.000 2.346 146 D HA 0.081 4.737 4.640 0.027 0.000 0.206 146 D C 1.491 177.769 176.300 -0.037 0.000 1.001 146 D CA 1.029 55.006 54.000 -0.038 0.000 0.871 146 D CB 0.519 41.302 40.800 -0.028 0.000 0.943 146 D HN 0.442 nan 8.370 nan 0.000 0.518 147 G N -0.127 108.651 108.800 -0.038 0.000 2.724 147 G HA2 0.117 4.093 3.960 0.027 0.000 0.205 147 G HA3 0.117 4.093 3.960 0.027 0.000 0.205 147 G C 1.338 176.206 174.900 -0.054 0.000 1.112 147 G CA -0.072 45.005 45.100 -0.039 0.000 0.793 147 G HN 0.176 nan 8.290 nan 0.000 0.526 148 L N 0.662 121.833 121.223 -0.086 0.000 2.966 148 L HA 0.300 4.656 4.340 0.027 0.000 0.262 148 L C 0.047 176.758 176.870 -0.266 0.000 1.165 148 L CA 0.156 54.871 54.840 -0.208 0.000 0.978 148 L CB 1.189 43.099 42.059 -0.248 0.000 1.337 148 L HN -0.074 nan 8.230 nan 0.000 0.563 149 T N -0.138 114.350 114.554 -0.109 0.000 2.779 149 T HA 0.187 4.553 4.350 0.027 0.000 0.280 149 T C -0.622 174.048 174.700 -0.049 0.000 0.987 149 T CA -0.400 61.672 62.100 -0.046 0.000 0.966 149 T CB 2.086 70.955 68.868 0.001 0.000 0.933 149 T HN -0.039 nan 8.240 nan 0.000 0.442 150 D N 1.893 122.289 120.400 -0.007 0.000 2.424 150 D HA 0.333 4.989 4.640 0.027 0.000 0.244 150 D C 1.059 177.257 176.300 -0.171 0.000 1.134 150 D CA -0.151 53.830 54.000 -0.032 0.000 0.881 150 D CB 0.766 41.605 40.800 0.064 0.000 1.191 150 D HN 0.534 nan 8.370 nan 0.000 0.445 151 A N 3.150 125.750 122.820 -0.366 0.000 2.067 151 A HA -0.013 4.323 4.320 0.027 0.000 0.217 151 A C 1.415 178.577 177.584 -0.702 0.000 1.156 151 A CA 0.635 52.323 52.037 -0.581 0.000 0.683 151 A CB -0.423 18.107 19.000 -0.784 0.000 0.808 151 A HN 0.628 nan 8.150 nan 0.000 0.455 152 F N -2.712 117.154 119.950 -0.141 0.000 2.262 152 F HA 0.133 4.675 4.527 0.026 0.000 0.292 152 F C 1.825 177.303 175.800 -0.537 0.000 1.081 152 F CA 0.755 58.563 58.000 -0.321 0.000 1.355 152 F CB -0.471 38.330 39.000 -0.333 0.000 1.069 152 F HN 0.214 nan 8.300 nan 0.000 0.506 153 Y N -0.596 119.577 120.300 -0.212 0.000 2.481 153 Y HA 0.374 4.940 4.550 0.027 0.000 0.258 153 Y C 2.017 177.624 175.900 -0.488 0.000 1.103 153 Y CA 0.272 58.085 58.100 -0.478 0.000 1.287 153 Y CB 0.133 37.968 38.460 -1.042 0.000 1.108 153 Y HN 0.126 nan 8.280 nan 0.000 0.529 154 G N -0.049 108.605 108.800 -0.243 0.000 2.159 154 G HA2 -0.317 3.659 3.960 0.027 0.000 0.256 154 G HA3 -0.317 3.659 3.960 0.027 0.000 0.256 154 G C -0.219 174.699 174.900 0.029 0.000 0.977 154 G CA 0.399 45.440 45.100 -0.099 0.000 0.652 154 G HN 0.383 nan 8.290 nan 0.000 0.531 155 Y N -0.534 119.835 120.300 0.114 0.000 2.496 155 Y HA 0.806 5.372 4.550 0.027 0.000 0.331 155 Y C 0.486 176.441 175.900 0.093 0.000 1.140 155 Y CA -3.043 55.121 58.100 0.108 0.000 1.166 155 Y CB 0.414 38.930 38.460 0.092 0.000 1.249 155 Y HN 0.280 nan 8.280 nan 0.000 0.479 156 H N 2.929 122.147 119.070 0.246 0.000 2.852 156 H HA 0.030 4.602 4.556 0.027 0.000 0.362 156 H C 1.094 176.401 175.328 -0.035 0.000 1.122 156 H CA 0.323 56.430 56.048 0.099 0.000 1.419 156 H CB 1.016 30.845 29.762 0.111 0.000 1.401 156 H HN 0.823 nan 8.280 nan 0.000 0.609 157 M N 3.211 122.655 119.600 -0.260 0.000 2.192 157 M HA -0.145 4.351 4.480 0.027 0.000 0.259 157 M C 2.388 178.410 176.300 -0.463 0.000 1.071 157 M CA 1.495 56.695 55.300 -0.166 0.000 1.082 157 M CB -1.634 30.968 32.600 0.003 0.000 1.373 157 M HN 0.815 nan 8.290 nan 0.000 0.408 158 G N -0.627 107.830 108.800 -0.571 0.000 2.475 158 G HA2 -0.224 3.752 3.960 0.027 0.000 0.220 158 G HA3 -0.224 3.752 3.960 0.027 0.000 0.220 158 G C 1.571 175.750 174.900 -1.201 0.000 1.125 158 G CA 1.612 45.663 45.100 -1.749 0.000 0.755 158 G HN 0.436 nan 8.290 nan 0.000 0.565 159 T N 0.681 114.764 114.554 -0.785 0.000 2.896 159 T HA -0.098 4.269 4.350 0.027 0.000 0.263 159 T C 2.832 177.164 174.700 -0.613 0.000 1.050 159 T CA 1.942 63.655 62.100 -0.645 0.000 1.140 159 T CB -0.438 67.931 68.868 -0.832 0.000 0.877 159 T HN 0.591 nan 8.240 nan 0.000 0.457 160 T N 0.988 115.251 114.554 -0.486 0.000 2.833 160 T HA 0.007 4.373 4.350 0.027 0.000 0.269 160 T C 2.218 176.699 174.700 -0.365 0.000 1.054 160 T CA 1.166 63.079 62.100 -0.312 0.000 1.135 160 T CB -0.499 68.287 68.868 -0.137 0.000 0.869 160 T HN 0.291 nan 8.240 nan 0.000 0.466 161 A N 1.798 124.257 122.820 -0.603 0.000 1.902 161 A HA -0.066 4.270 4.320 0.027 0.000 0.217 161 A C 2.469 179.847 177.584 -0.344 0.000 1.181 161 A CA 1.416 53.103 52.037 -0.582 0.000 0.623 161 A CB -0.546 17.769 19.000 -1.141 0.000 0.818 161 A HN 0.494 nan 8.150 nan 0.000 0.443 162 E N 0.592 120.591 120.200 -0.334 0.000 2.077 162 E HA -0.174 4.193 4.350 0.027 0.000 0.193 162 E C 1.672 178.183 176.600 -0.149 0.000 0.989 162 E CA 1.168 57.454 56.400 -0.191 0.000 0.800 162 E CB -0.449 29.146 29.700 -0.174 0.000 0.746 162 E HN 0.584 nan 8.360 nan 0.000 0.452 163 N N 0.535 119.121 118.700 -0.190 0.000 2.149 163 N HA -0.120 4.636 4.740 0.027 0.000 0.188 163 N C 1.986 177.476 175.510 -0.034 0.000 1.019 163 N CA 0.765 53.742 53.050 -0.122 0.000 0.857 163 N CB -0.365 38.034 38.487 -0.147 0.000 0.997 163 N HN 0.024 nan 8.380 nan 0.000 0.426 164 V N 1.239 121.126 119.914 -0.046 0.000 2.453 164 V HA -0.074 4.062 4.120 0.027 0.000 0.247 164 V C 2.372 178.536 176.094 0.117 0.000 1.048 164 V CA 1.457 63.789 62.300 0.053 0.000 1.049 164 V CB -0.845 30.919 31.823 -0.099 0.000 0.672 164 V HN 0.266 nan 8.190 nan 0.000 0.457 165 A N -0.113 122.713 122.820 0.009 0.000 1.908 165 A HA -0.252 4.084 4.320 0.027 0.000 0.218 165 A C 2.303 179.929 177.584 0.069 0.000 1.181 165 A CA 2.047 54.103 52.037 0.031 0.000 0.627 165 A CB -0.416 18.576 19.000 -0.013 0.000 0.818 165 A HN 0.519 nan 8.150 nan 0.000 0.445 166 K N -0.978 119.444 120.400 0.036 0.000 2.002 166 K HA -0.177 4.159 4.320 0.027 0.000 0.209 166 K C 2.409 179.029 176.600 0.035 0.000 1.048 166 K CA 1.729 58.029 56.287 0.022 0.000 0.930 166 K CB -0.202 32.292 32.500 -0.010 0.000 0.714 166 K HN 0.573 nan 8.250 nan 0.000 0.438 167 Q N -0.899 118.941 119.800 0.067 0.000 2.170 167 Q HA -0.159 4.197 4.340 0.027 0.000 0.203 167 Q C 1.106 177.023 176.000 -0.137 0.000 0.976 167 Q CA 1.445 57.239 55.803 -0.015 0.000 0.858 167 Q CB 0.090 28.841 28.738 0.023 0.000 0.907 167 Q HN 0.382 nan 8.270 nan 0.000 0.433 168 W N 0.336 121.608 121.300 -0.047 0.000 3.278 168 W HA 0.187 4.864 4.660 0.029 0.000 0.308 168 W C -0.165 176.334 176.519 -0.034 0.000 1.253 168 W CA -0.183 57.138 57.345 -0.041 0.000 1.759 168 W CB 0.397 29.829 29.460 -0.048 0.000 1.093 168 W HN 0.044 nan 8.180 nan 0.000 0.648 169 Q N 0.487 120.356 119.800 0.115 0.000 2.439 169 Q HA -0.214 4.143 4.340 0.027 0.000 0.325 169 Q C -0.509 175.539 176.000 0.080 0.000 1.372 169 Q CA 0.538 56.380 55.803 0.066 0.000 0.909 169 Q CB -2.199 26.555 28.738 0.026 0.000 1.167 169 Q HN 0.346 nan 8.270 nan 0.000 0.418 170 L N 1.411 122.687 121.223 0.089 0.000 2.261 170 L HA 0.247 4.604 4.340 0.027 0.000 0.289 170 L C 1.095 177.991 176.870 0.043 0.000 1.059 170 L CA -0.389 54.489 54.840 0.064 0.000 0.816 170 L CB 1.072 43.157 42.059 0.043 0.000 1.191 170 L HN 0.254 nan 8.230 nan 0.000 0.431 171 S N 2.103 117.828 115.700 0.042 0.000 2.576 171 S HA 0.062 4.548 4.470 0.027 0.000 0.272 171 S C 1.112 175.735 174.600 0.039 0.000 1.352 171 S CA -0.540 57.682 58.200 0.037 0.000 1.021 171 S CB 1.277 64.499 63.200 0.037 0.000 0.887 171 S HN 0.698 nan 8.310 nan 0.000 0.542 172 R N 1.219 121.741 120.500 0.036 0.000 2.096 172 R HA -0.149 4.208 4.340 0.027 0.000 0.240 172 R C 1.355 177.684 176.300 0.049 0.000 1.139 172 R CA 2.434 58.559 56.100 0.042 0.000 0.952 172 R CB -1.260 29.060 30.300 0.035 0.000 0.854 172 R HN 0.814 nan 8.270 nan 0.000 0.436 173 D N 0.146 120.573 120.400 0.044 0.000 2.104 173 D HA -0.185 4.471 4.640 0.027 0.000 0.194 173 D C 1.727 178.064 176.300 0.062 0.000 0.994 173 D CA 1.552 55.581 54.000 0.048 0.000 0.830 173 D CB -0.307 40.517 40.800 0.040 0.000 0.959 173 D HN 0.476 nan 8.370 nan 0.000 0.452 174 E N 0.201 120.439 120.200 0.064 0.000 2.077 174 E HA -0.188 4.178 4.350 0.027 0.000 0.193 174 E C 2.024 178.692 176.600 0.113 0.000 0.989 174 E CA 0.805 57.254 56.400 0.083 0.000 0.800 174 E CB 0.102 29.843 29.700 0.069 0.000 0.746 174 E HN 0.359 nan 8.360 nan 0.000 0.452 175 Q N 0.273 120.126 119.800 0.088 0.000 2.061 175 Q HA -0.187 4.169 4.340 0.027 0.000 0.204 175 Q C 1.870 177.965 176.000 0.158 0.000 0.984 175 Q CA 1.593 57.459 55.803 0.106 0.000 0.846 175 Q CB -0.030 28.751 28.738 0.071 0.000 0.902 175 Q HN 0.247 nan 8.270 nan 0.000 0.421 176 D N 0.346 120.815 120.400 0.115 0.000 2.117 176 D HA -0.123 4.534 4.640 0.027 0.000 0.197 176 D C 1.769 178.131 176.300 0.103 0.000 0.987 176 D CA 1.354 55.414 54.000 0.100 0.000 0.829 176 D CB -0.234 40.606 40.800 0.068 0.000 0.961 176 D HN 0.271 nan 8.370 nan 0.000 0.460 177 A N 0.208 123.091 122.820 0.107 0.000 1.902 177 A HA -0.160 4.176 4.320 0.027 0.000 0.217 177 A C 2.131 179.779 177.584 0.107 0.000 1.181 177 A CA 0.968 53.058 52.037 0.089 0.000 0.623 177 A CB -1.023 18.027 19.000 0.083 0.000 0.818 177 A HN 0.270 nan 8.150 nan 0.000 0.443 178 F N 0.912 120.878 119.950 0.025 0.000 2.134 178 F HA -0.090 4.453 4.527 0.026 0.000 0.299 178 F C 2.510 178.324 175.800 0.022 0.000 1.097 178 F CA 1.311 59.327 58.000 0.026 0.000 1.264 178 F CB -0.270 38.750 39.000 0.032 0.000 1.001 178 F HN 0.259 nan 8.300 nan 0.000 0.479 179 A N -0.150 122.803 122.820 0.223 0.000 1.877 179 A HA -0.142 4.195 4.320 0.027 0.000 0.216 179 A C 2.267 179.849 177.584 -0.003 0.000 1.186 179 A CA 2.010 54.119 52.037 0.121 0.000 0.620 179 A CB -1.392 17.693 19.000 0.142 0.000 0.822 179 A HN 0.258 nan 8.150 nan 0.000 0.443 180 V N -0.023 119.891 119.914 -0.000 0.000 2.332 180 V HA -0.270 3.866 4.120 0.027 0.000 0.248 180 V C 3.043 179.093 176.094 -0.073 0.000 1.055 180 V CA 1.992 64.275 62.300 -0.028 0.000 1.038 180 V CB -1.332 30.484 31.823 -0.011 0.000 0.651 180 V HN 0.627 nan 8.190 nan 0.000 0.450 181 A N -0.742 122.011 122.820 -0.112 0.000 1.877 181 A HA -0.246 4.090 4.320 0.027 0.000 0.216 181 A C 2.551 180.013 177.584 -0.204 0.000 1.186 181 A CA 2.225 54.163 52.037 -0.165 0.000 0.620 181 A CB -0.900 17.972 19.000 -0.212 0.000 0.822 181 A HN 0.462 nan 8.150 nan 0.000 0.443 182 S N -0.983 114.550 115.700 -0.278 0.000 2.365 182 S HA -0.240 4.246 4.470 0.027 0.000 0.225 182 S C 2.258 176.798 174.600 -0.100 0.000 1.039 182 S CA 1.779 59.855 58.200 -0.208 0.000 1.033 182 S CB -0.389 62.698 63.200 -0.188 0.000 0.887 182 S HN 0.600 nan 8.310 nan 0.000 0.447 183 Q N 0.935 120.685 119.800 -0.084 0.000 2.061 183 Q HA -0.086 4.271 4.340 0.027 0.000 0.204 183 Q C 1.994 177.949 176.000 -0.076 0.000 0.984 183 Q CA 1.644 57.406 55.803 -0.068 0.000 0.846 183 Q CB -0.877 27.822 28.738 -0.065 0.000 0.902 183 Q HN 0.714 nan 8.270 nan 0.000 0.421 184 N N 0.271 118.921 118.700 -0.084 0.000 2.188 184 N HA -0.101 4.655 4.740 0.027 0.000 0.184 184 N C 1.754 177.210 175.510 -0.090 0.000 1.018 184 N CA 0.628 53.624 53.050 -0.090 0.000 0.858 184 N CB 0.055 38.495 38.487 -0.078 0.000 0.989 184 N HN 0.180 nan 8.380 nan 0.000 0.426 185 K N 0.884 121.234 120.400 -0.082 0.000 2.057 185 K HA -0.002 4.334 4.320 0.027 0.000 0.206 185 K C 2.189 178.769 176.600 -0.033 0.000 1.050 185 K CA 0.992 57.237 56.287 -0.069 0.000 0.935 185 K CB -0.064 32.391 32.500 -0.076 0.000 0.715 185 K HN 0.125 nan 8.250 nan 0.000 0.439 186 A N 1.706 124.536 122.820 0.016 0.000 1.877 186 A HA -0.235 4.101 4.320 0.027 0.000 0.216 186 A C 2.094 179.734 177.584 0.094 0.000 1.186 186 A CA 1.706 53.831 52.037 0.147 0.000 0.620 186 A CB -0.505 18.577 19.000 0.136 0.000 0.822 186 A HN 0.426 nan 8.150 nan 0.000 0.443 187 E N 0.013 120.173 120.200 -0.067 0.000 2.070 187 E HA -0.195 4.171 4.350 0.027 0.000 0.197 187 E C 2.098 178.584 176.600 -0.189 0.000 1.004 187 E CA 1.410 57.651 56.400 -0.265 0.000 0.805 187 E CB -0.312 29.124 29.700 -0.440 0.000 0.744 187 E HN 0.518 nan 8.360 nan 0.000 0.451 188 A N 0.991 123.728 122.820 -0.139 0.000 1.902 188 A HA -0.072 4.264 4.320 0.027 0.000 0.217 188 A C 2.386 179.890 177.584 -0.134 0.000 1.181 188 A CA 1.861 53.826 52.037 -0.120 0.000 0.623 188 A CB -0.751 18.188 19.000 -0.102 0.000 0.818 188 A HN 0.446 nan 8.150 nan 0.000 0.443 189 A N -0.952 121.767 122.820 -0.168 0.000 1.930 189 A HA -0.164 4.172 4.320 0.027 0.000 0.217 189 A C 2.187 179.556 177.584 -0.359 0.000 1.175 189 A CA 1.689 53.517 52.037 -0.348 0.000 0.627 189 A CB -0.522 18.124 19.000 -0.590 0.000 0.815 189 A HN 0.655 nan 8.150 nan 0.000 0.443 190 Q N -0.121 119.614 119.800 -0.109 0.000 2.020 190 Q HA -0.185 4.171 4.340 0.027 0.000 0.202 190 Q C 1.942 177.960 176.000 0.031 0.000 0.982 190 Q CA 1.837 57.701 55.803 0.101 0.000 0.838 190 Q CB -0.136 28.776 28.738 0.290 0.000 0.899 190 Q HN 0.645 nan 8.270 nan 0.000 0.423 191 K N 0.097 120.496 120.400 -0.003 0.000 2.147 191 K HA -0.131 4.206 4.320 0.027 0.000 0.205 191 K C 1.329 177.913 176.600 -0.028 0.000 1.049 191 K CA 1.242 57.531 56.287 0.002 0.000 0.936 191 K CB 0.112 32.601 32.500 -0.019 0.000 0.722 191 K HN 0.237 nan 8.250 nan 0.000 0.446 192 D N -0.722 119.637 120.400 -0.069 0.000 2.355 192 D HA 0.012 4.668 4.640 0.027 0.000 0.218 192 D C 0.941 177.193 176.300 -0.079 0.000 1.004 192 D CA 0.804 54.758 54.000 -0.076 0.000 0.880 192 D CB 0.584 41.324 40.800 -0.101 0.000 0.911 192 D HN 0.397 nan 8.370 nan 0.000 0.528 193 G N 1.087 109.838 108.800 -0.081 0.000 2.132 193 G HA2 -0.332 3.645 3.960 0.027 0.000 0.234 193 G HA3 -0.332 3.645 3.960 0.027 0.000 0.234 193 G C 1.127 175.958 174.900 -0.116 0.000 0.989 193 G CA -0.010 45.051 45.100 -0.064 0.000 0.676 193 G HN 0.316 nan 8.290 nan 0.000 0.522 194 R N -0.966 119.387 120.500 -0.245 0.000 2.276 194 R HA 0.199 4.555 4.340 0.027 0.000 0.203 194 R C 1.400 177.516 176.300 -0.307 0.000 1.017 194 R CA 0.771 56.693 56.100 -0.297 0.000 1.010 194 R CB -0.164 29.901 30.300 -0.393 0.000 0.900 194 R HN 0.423 nan 8.270 nan 0.000 0.469 195 F N 0.640 120.573 119.950 -0.028 0.000 2.776 195 F HA 0.138 4.679 4.527 0.023 0.000 0.300 195 F C 2.120 177.868 175.800 -0.088 0.000 1.116 195 F CA -0.048 57.925 58.000 -0.045 0.000 1.375 195 F CB -0.165 38.828 39.000 -0.013 0.000 1.109 195 F HN -0.137 nan 8.300 nan 0.000 0.585 196 K N 0.819 121.245 120.400 0.044 0.000 2.044 196 K HA -0.208 4.129 4.320 0.027 0.000 0.210 196 K C 1.455 177.983 176.600 -0.120 0.000 1.049 196 K CA 2.162 58.438 56.287 -0.019 0.000 0.927 196 K CB -0.128 32.358 32.500 -0.023 0.000 0.713 196 K HN 0.058 nan 8.250 nan 0.000 0.443 197 D N 0.488 120.763 120.400 -0.209 0.000 2.144 197 D HA -0.182 4.474 4.640 0.027 0.000 0.199 197 D C 1.894 177.696 176.300 -0.830 0.000 0.984 197 D CA 1.582 55.336 54.000 -0.411 0.000 0.834 197 D CB -0.108 40.459 40.800 -0.388 0.000 0.955 197 D HN 0.614 nan 8.370 nan 0.000 0.465 198 E N 0.461 120.182 120.200 -0.797 0.000 2.158 198 E HA -0.064 4.302 4.350 0.027 0.000 0.191 198 E C 0.898 177.340 176.600 -0.263 0.000 0.982 198 E CA 0.264 56.205 56.400 -0.766 0.000 0.823 198 E CB 0.022 29.566 29.700 -0.259 0.000 0.766 198 E HN 0.201 nan 8.360 nan 0.000 0.468 199 I N 2.608 123.096 120.570 -0.136 0.000 2.496 199 I HA 0.058 4.245 4.170 0.027 0.000 0.285 199 I C -0.216 175.884 176.117 -0.027 0.000 1.080 199 I CA -0.524 60.757 61.300 -0.033 0.000 1.404 199 I CB 1.668 39.680 38.000 0.019 0.000 1.403 199 I HN -0.007 nan 8.210 nan 0.000 0.539 200 V N 9.345 129.267 119.914 0.014 0.000 2.427 200 V HA 0.440 4.576 4.120 0.027 0.000 0.286 200 V C -2.177 173.963 176.094 0.078 0.000 1.034 200 V CA -2.054 60.266 62.300 0.032 0.000 0.893 200 V CB 1.706 33.551 31.823 0.037 0.000 0.982 200 V HN 0.526 nan 8.190 nan 0.000 0.452 201 P HA 0.186 nan 4.420 nan 0.000 0.269 201 P C -1.360 176.021 177.300 0.135 0.000 1.209 201 P CA 0.226 63.385 63.100 0.098 0.000 0.776 201 P CB 0.221 31.948 31.700 0.046 0.000 0.876 202 F N 3.313 123.308 119.950 0.074 0.000 2.507 202 F HA 0.447 4.983 4.527 0.015 0.000 0.325 202 F C -0.744 175.108 175.800 0.087 0.000 1.116 202 F CA -1.028 57.006 58.000 0.056 0.000 0.930 202 F CB 0.941 39.957 39.000 0.027 0.000 1.146 202 F HN 0.072 nan 8.300 nan 0.000 0.447 203 I N 7.476 127.590 120.570 -0.759 0.000 2.297 203 I HA 0.205 4.391 4.170 0.027 0.000 0.291 203 I C -0.418 175.434 176.117 -0.443 0.000 1.033 203 I CA -0.623 60.425 61.300 -0.420 0.000 1.253 203 I CB 0.920 38.718 38.000 -0.337 0.000 1.396 203 I HN 0.236 nan 8.210 nan 0.000 0.476 204 V N 8.056 127.971 119.914 0.003 0.000 2.408 204 V HA 0.164 4.300 4.120 0.027 0.000 0.267 204 V C 0.747 176.870 176.094 0.049 0.000 1.047 204 V CA -0.683 61.724 62.300 0.178 0.000 0.937 204 V CB 0.479 32.473 31.823 0.285 0.000 0.999 204 V HN 0.583 nan 8.190 nan 0.000 0.472 205 K N 3.734 124.149 120.400 0.025 0.000 2.174 205 K HA 0.592 4.928 4.320 0.027 0.000 0.275 205 K C 0.615 177.231 176.600 0.026 0.000 1.015 205 K CA -0.080 56.209 56.287 0.003 0.000 0.933 205 K CB 2.025 34.516 32.500 -0.015 0.000 1.025 205 K HN 0.772 nan 8.250 nan 0.000 0.463 206 G N 1.301 110.110 108.800 0.015 0.000 3.364 206 G HA2 0.155 4.131 3.960 0.027 0.000 0.191 206 G HA3 0.155 4.131 3.960 0.027 0.000 0.191 206 G C 0.488 175.394 174.900 0.010 0.000 1.352 206 G CA -0.219 44.891 45.100 0.017 0.000 0.758 206 G HN 0.609 nan 8.290 nan 0.000 0.730 207 R N -0.834 119.670 120.500 0.006 0.000 2.756 207 R HA 0.292 4.649 4.340 0.027 0.000 0.170 207 R C 1.259 177.559 176.300 0.000 0.000 0.800 207 R CA -0.008 56.094 56.100 0.003 0.000 1.052 207 R CB 0.037 30.339 30.300 0.003 0.000 1.437 207 R HN 0.270 nan 8.270 nan 0.000 0.607 208 K N 1.636 122.036 120.400 0.000 0.000 2.504 208 K HA 0.258 4.594 4.320 0.027 0.000 0.199 208 K C -0.140 176.459 176.600 -0.002 0.000 1.028 208 K CA 0.504 56.790 56.287 -0.002 0.000 1.164 208 K CB 0.956 33.455 32.500 -0.002 0.000 0.877 208 K HN 0.480 nan 8.250 nan 0.000 0.508 209 G N 1.153 109.952 108.800 -0.002 0.000 2.322 209 G HA2 -0.048 3.928 3.960 0.027 0.000 0.289 209 G HA3 -0.048 3.928 3.960 0.027 0.000 0.289 209 G C -1.912 172.987 174.900 -0.003 0.000 1.687 209 G CA -1.039 44.059 45.100 -0.004 0.000 0.944 209 G HN -0.064 nan 8.290 nan 0.000 0.718 210 D N 0.260 120.654 120.400 -0.009 0.000 2.302 210 D HA 0.555 5.211 4.640 0.027 0.000 0.248 210 D C 0.412 176.709 176.300 -0.005 0.000 1.094 210 D CA 0.356 54.349 54.000 -0.012 0.000 0.897 210 D CB 1.654 42.435 40.800 -0.031 0.000 1.200 210 D HN 0.384 nan 8.370 nan 0.000 0.429 211 I N 1.273 121.848 120.570 0.009 0.000 2.436 211 I HA 0.134 4.321 4.170 0.027 0.000 0.289 211 I C 0.115 176.251 176.117 0.031 0.000 1.010 211 I CA -0.522 60.790 61.300 0.019 0.000 1.098 211 I CB 1.922 39.941 38.000 0.031 0.000 1.266 211 I HN 0.034 nan 8.210 nan 0.000 0.434 212 T N 5.742 120.309 114.554 0.021 0.000 2.780 212 T HA 0.368 4.734 4.350 0.027 0.000 0.294 212 T C -0.156 174.587 174.700 0.072 0.000 0.949 212 T CA -0.332 61.788 62.100 0.034 0.000 1.074 212 T CB 1.160 70.035 68.868 0.011 0.000 0.910 212 T HN 0.186 nan 8.240 nan 0.000 0.501 213 V N 4.669 124.674 119.914 0.151 0.000 2.350 213 V HA 0.348 4.484 4.120 0.027 0.000 0.285 213 V C 0.054 176.250 176.094 0.169 0.000 1.014 213 V CA -0.745 61.644 62.300 0.150 0.000 0.831 213 V CB 1.285 33.225 31.823 0.195 0.000 1.000 213 V HN 1.026 nan 8.190 nan 0.000 0.433 214 D N 2.687 123.143 120.400 0.093 0.000 2.582 214 D HA 0.441 5.097 4.640 0.027 0.000 0.246 214 D C 0.012 176.351 176.300 0.066 0.000 1.334 214 D CA 0.118 54.170 54.000 0.087 0.000 0.805 214 D CB 1.011 41.850 40.800 0.065 0.000 1.087 214 D HN 0.549 nan 8.370 nan 0.000 0.499 215 A N -0.047 122.800 122.820 0.046 0.000 2.435 215 A HA 0.515 4.851 4.320 0.027 0.000 0.304 215 A C -1.060 176.528 177.584 0.006 0.000 1.064 215 A CA -0.809 51.252 52.037 0.041 0.000 0.727 215 A CB 1.325 20.349 19.000 0.040 0.000 1.284 215 A HN 0.005 nan 8.150 nan 0.000 0.415 216 D N 2.024 122.423 120.400 -0.002 0.000 2.346 216 D HA 0.115 4.771 4.640 0.027 0.000 0.260 216 D C 1.021 177.324 176.300 0.004 0.000 1.252 216 D CA 0.315 54.294 54.000 -0.034 0.000 0.895 216 D CB 1.070 41.794 40.800 -0.127 0.000 1.097 216 D HN 0.763 nan 8.370 nan 0.000 0.489 217 E N 1.913 122.109 120.200 -0.007 0.000 2.442 217 E HA -0.174 4.192 4.350 0.027 0.000 0.195 217 E C 1.186 177.830 176.600 0.073 0.000 1.030 217 E CA 0.171 56.571 56.400 -0.001 0.000 0.869 217 E CB -0.058 29.607 29.700 -0.058 0.000 0.857 217 E HN 0.418 nan 8.360 nan 0.000 0.505 218 Y N 1.946 122.226 120.300 -0.034 0.000 2.395 218 Y HA 0.169 4.735 4.550 0.026 0.000 0.293 218 Y C 0.632 176.544 175.900 0.019 0.000 1.123 218 Y CA -0.464 57.631 58.100 -0.008 0.000 1.227 218 Y CB 0.149 38.606 38.460 -0.005 0.000 1.012 218 Y HN -0.096 nan 8.280 nan 0.000 0.552 219 I N 3.161 123.728 120.570 -0.005 0.000 2.742 219 I HA -0.101 4.085 4.170 0.027 0.000 0.287 219 I C 0.131 176.271 176.117 0.037 0.000 1.186 219 I CA 0.763 62.059 61.300 -0.007 0.000 1.417 219 I CB 0.213 38.285 38.000 0.120 0.000 1.377 219 I HN 0.022 nan 8.210 nan 0.000 0.556 220 R N 5.639 126.122 120.500 -0.027 0.000 2.207 220 R HA 0.360 4.717 4.340 0.027 0.000 0.334 220 R C -0.680 175.708 176.300 0.145 0.000 1.013 220 R CA -0.919 55.192 56.100 0.018 0.000 0.858 220 R CB 0.623 30.874 30.300 -0.081 0.000 1.094 220 R HN 0.462 nan 8.270 nan 0.000 0.457 221 H N 0.595 119.636 119.070 -0.049 0.000 2.562 221 H HA 0.184 4.756 4.556 0.026 0.000 0.352 221 H C 1.363 176.673 175.328 -0.031 0.000 1.125 221 H CA 0.355 56.385 56.048 -0.031 0.000 1.379 221 H CB 1.211 30.962 29.762 -0.020 0.000 1.464 221 H HN 0.912 nan 8.280 nan 0.000 0.563 222 G N 1.136 109.964 108.800 0.046 0.000 2.249 222 G HA2 -0.202 3.774 3.960 0.027 0.000 0.273 222 G HA3 -0.202 3.774 3.960 0.027 0.000 0.273 222 G C 0.388 175.292 174.900 0.006 0.000 1.036 222 G CA 0.193 45.304 45.100 0.020 0.000 0.824 222 G HN 0.896 nan 8.290 nan 0.000 0.504 223 A N 0.406 123.222 122.820 -0.007 0.000 2.492 223 A HA 0.645 4.982 4.320 0.027 0.000 0.254 223 A C 1.014 178.590 177.584 -0.014 0.000 1.091 223 A CA 1.142 53.171 52.037 -0.015 0.000 0.768 223 A CB 0.208 19.191 19.000 -0.029 0.000 1.028 223 A HN 1.816 nan 8.150 nan 0.000 0.498 224 T N 0.657 115.206 114.554 -0.008 0.000 2.943 224 T HA 0.429 4.795 4.350 0.027 0.000 0.284 224 T C 0.871 175.571 174.700 -0.000 0.000 1.015 224 T CA -0.563 61.535 62.100 -0.004 0.000 1.042 224 T CB 1.022 69.889 68.868 -0.001 0.000 1.055 224 T HN 0.569 nan 8.240 nan 0.000 0.500 225 L N 0.900 122.125 121.223 0.003 0.000 2.141 225 L HA 0.094 4.450 4.340 0.027 0.000 0.209 225 L C 1.808 178.685 176.870 0.012 0.000 1.094 225 L CA 1.857 56.703 54.840 0.010 0.000 0.763 225 L CB -1.032 41.034 42.059 0.012 0.000 0.908 225 L HN 0.761 nan 8.230 nan 0.000 0.437 226 D N -0.853 119.552 120.400 0.008 0.000 2.097 226 D HA -0.182 4.474 4.640 0.027 0.000 0.195 226 D C 2.460 178.765 176.300 0.008 0.000 0.989 226 D CA 1.631 55.635 54.000 0.008 0.000 0.827 226 D CB -0.148 40.655 40.800 0.005 0.000 0.966 226 D HN 0.556 nan 8.370 nan 0.000 0.456 227 S N -0.448 115.256 115.700 0.006 0.000 2.383 227 S HA -0.175 4.311 4.470 0.027 0.000 0.227 227 S C 1.987 176.592 174.600 0.009 0.000 1.026 227 S CA 0.870 59.074 58.200 0.005 0.000 0.981 227 S CB -0.309 62.892 63.200 0.001 0.000 0.818 227 S HN 0.045 nan 8.310 nan 0.000 0.472 228 M N 2.652 122.259 119.600 0.013 0.000 2.080 228 M HA 0.111 4.608 4.480 0.027 0.000 0.260 228 M C 2.289 178.604 176.300 0.024 0.000 1.068 228 M CA 1.661 56.974 55.300 0.023 0.000 1.109 228 M CB -1.076 31.541 32.600 0.029 0.000 1.342 228 M HN 0.488 nan 8.290 nan 0.000 0.405 229 A N -1.259 121.574 122.820 0.021 0.000 2.066 229 A HA -0.120 4.216 4.320 0.027 0.000 0.218 229 A C 2.068 179.661 177.584 0.015 0.000 1.157 229 A CA 1.383 53.433 52.037 0.020 0.000 0.670 229 A CB -0.557 18.454 19.000 0.019 0.000 0.804 229 A HN 0.545 nan 8.150 nan 0.000 0.453 230 K N -0.559 119.847 120.400 0.011 0.000 2.400 230 K HA 0.239 4.575 4.320 0.027 0.000 0.194 230 K C -0.115 176.488 176.600 0.004 0.000 1.033 230 K CA -0.164 56.127 56.287 0.007 0.000 1.021 230 K CB -0.080 32.423 32.500 0.005 0.000 0.808 230 K HN 0.422 nan 8.250 nan 0.000 0.505 231 L N 1.724 122.951 121.223 0.007 0.000 2.439 231 L HA 0.117 4.473 4.340 0.027 0.000 0.269 231 L C 0.369 177.236 176.870 -0.004 0.000 1.179 231 L CA -0.225 54.615 54.840 0.001 0.000 0.828 231 L CB 0.452 42.516 42.059 0.007 0.000 1.106 231 L HN 0.030 nan 8.230 nan 0.000 0.467 232 R N 2.271 122.761 120.500 -0.018 0.000 2.410 232 R HA 0.282 4.639 4.340 0.027 0.000 0.288 232 R C -2.247 174.029 176.300 -0.040 0.000 1.051 232 R CA -1.704 54.380 56.100 -0.026 0.000 1.021 232 R CB 0.280 30.559 30.300 -0.035 0.000 1.032 232 R HN 0.335 nan 8.270 nan 0.000 0.481 233 P HA -0.100 nan 4.420 nan 0.000 0.261 233 P C -0.411 176.819 177.300 -0.117 0.000 1.173 233 P CA 0.507 63.586 63.100 -0.035 0.000 0.760 233 P CB 0.769 32.463 31.700 -0.009 0.000 0.783 234 A N 2.027 124.708 122.820 -0.231 0.000 2.267 234 A HA 0.180 4.516 4.320 0.027 0.000 0.213 234 A C 0.733 177.802 177.584 -0.858 0.000 1.192 234 A CA 0.717 52.410 52.037 -0.575 0.000 0.851 234 A CB -0.583 17.933 19.000 -0.806 0.000 0.881 234 A HN 0.507 nan 8.150 nan 0.000 0.494 235 F N -1.565 118.351 119.950 -0.057 0.000 2.767 235 F HA 0.302 4.845 4.527 0.027 0.000 0.329 235 F C 0.137 175.897 175.800 -0.066 0.000 0.912 235 F CA -0.624 57.331 58.000 -0.075 0.000 1.115 235 F CB 0.673 39.611 39.000 -0.102 0.000 0.936 235 F HN 0.024 nan 8.300 nan 0.000 0.624 236 D N 0.212 120.672 120.400 0.100 0.000 2.646 236 D HA 0.259 4.916 4.640 0.027 0.000 0.245 236 D C 0.474 176.782 176.300 0.013 0.000 1.099 236 D CA -0.128 53.895 54.000 0.038 0.000 0.849 236 D CB 2.319 43.130 40.800 0.019 0.000 1.448 236 D HN -0.243 nan 8.370 nan 0.000 0.489 237 K N 0.917 121.320 120.400 0.005 0.000 2.211 237 K HA -0.092 4.245 4.320 0.027 0.000 0.203 237 K C 1.191 177.791 176.600 -0.000 0.000 1.050 237 K CA 0.980 57.265 56.287 -0.003 0.000 0.945 237 K CB 0.124 32.623 32.500 -0.001 0.000 0.732 237 K HN 0.545 nan 8.250 nan 0.000 0.451 238 E N -0.735 119.467 120.200 0.003 0.000 2.496 238 E HA 0.189 4.556 4.350 0.027 0.000 0.202 238 E C 0.489 177.092 176.600 0.005 0.000 1.021 238 E CA -0.341 56.061 56.400 0.003 0.000 1.015 238 E CB 0.354 30.055 29.700 0.002 0.000 1.102 238 E HN 0.097 nan 8.360 nan 0.000 0.452 239 G N 0.611 109.416 108.800 0.010 0.000 2.606 239 G HA2 0.312 4.288 3.960 0.027 0.000 0.262 239 G HA3 0.312 4.288 3.960 0.027 0.000 0.262 239 G C 0.676 175.589 174.900 0.022 0.000 1.394 239 G CA 0.351 45.461 45.100 0.015 0.000 1.044 239 G HN 0.162 nan 8.290 nan 0.000 0.553 240 T N -4.169 110.405 114.554 0.033 0.000 2.993 240 T HA 0.216 4.582 4.350 0.027 0.000 0.260 240 T C 0.322 175.063 174.700 0.069 0.000 0.939 240 T CA 0.013 62.137 62.100 0.040 0.000 0.886 240 T CB 0.124 69.010 68.868 0.030 0.000 1.209 240 T HN 0.285 nan 8.240 nan 0.000 0.518 241 V N 4.010 123.984 119.914 0.100 0.000 2.461 241 V HA 0.618 4.754 4.120 0.027 0.000 0.275 241 V C 0.692 176.904 176.094 0.198 0.000 1.047 241 V CA -0.029 62.381 62.300 0.182 0.000 0.955 241 V CB 0.767 32.720 31.823 0.217 0.000 0.988 241 V HN 0.774 nan 8.190 nan 0.000 0.471 242 T N 1.646 116.305 114.554 0.176 0.000 2.864 242 T HA 0.675 5.041 4.350 0.027 0.000 0.289 242 T C 1.053 175.823 174.700 0.116 0.000 1.082 242 T CA -0.061 62.087 62.100 0.081 0.000 1.009 242 T CB 1.965 70.864 68.868 0.052 0.000 1.234 242 T HN 0.611 nan 8.240 nan 0.000 0.526 243 A N 0.284 123.125 122.820 0.036 0.000 2.024 243 A HA 0.185 4.521 4.320 0.027 0.000 0.220 243 A C 2.278 179.922 177.584 0.099 0.000 1.164 243 A CA 1.951 54.030 52.037 0.069 0.000 0.643 243 A CB -1.586 17.430 19.000 0.026 0.000 0.806 243 A HN 1.165 nan 8.150 nan 0.000 0.451 244 G N 0.489 109.335 108.800 0.077 0.000 2.421 244 G HA2 -0.161 3.815 3.960 0.027 0.000 0.217 244 G HA3 -0.161 3.815 3.960 0.027 0.000 0.217 244 G C 0.955 175.913 174.900 0.097 0.000 1.143 244 G CA 1.071 46.213 45.100 0.070 0.000 0.784 244 G HN 0.781 nan 8.290 nan 0.000 0.541 245 N N -0.201 118.580 118.700 0.135 0.000 2.234 245 N HA 0.496 5.253 4.740 0.027 0.000 0.227 245 N C 0.153 175.784 175.510 0.202 0.000 1.151 245 N CA 0.136 53.285 53.050 0.166 0.000 0.865 245 N CB 0.604 39.187 38.487 0.160 0.000 1.066 245 N HN 0.268 nan 8.380 nan 0.000 0.515 246 A N -0.786 122.146 122.820 0.187 0.000 2.354 246 A HA 0.734 5.070 4.320 0.027 0.000 0.321 246 A C 0.134 177.717 177.584 -0.002 0.000 1.125 246 A CA -0.664 51.422 52.037 0.082 0.000 0.799 246 A CB 1.265 20.418 19.000 0.256 0.000 1.293 246 A HN 0.177 nan 8.150 nan 0.000 0.452 247 S N -0.678 114.906 115.700 -0.195 0.000 2.633 247 S HA 0.583 5.069 4.470 0.027 0.000 0.257 247 S C 0.740 175.343 174.600 0.005 0.000 1.265 247 S CA 0.282 58.449 58.200 -0.055 0.000 0.980 247 S CB 0.494 63.593 63.200 -0.169 0.000 1.017 247 S HN 1.356 nan 8.310 nan 0.000 0.577 248 G N -0.373 108.411 108.800 -0.027 0.000 2.753 248 G HA2 0.607 4.584 3.960 0.027 0.000 0.285 248 G HA3 0.607 4.584 3.960 0.027 0.000 0.285 248 G C -1.414 173.345 174.900 -0.234 0.000 1.344 248 G CA -0.865 44.106 45.100 -0.215 0.000 1.050 248 G HN 0.687 nan 8.290 nan 0.000 0.532 249 L N 0.811 121.834 121.223 -0.334 0.000 2.272 249 L HA 0.470 4.826 4.340 0.027 0.000 0.289 249 L C -0.542 176.191 176.870 -0.228 0.000 1.032 249 L CA -0.550 54.076 54.840 -0.357 0.000 0.810 249 L CB 1.250 42.824 42.059 -0.809 0.000 1.205 249 L HN 0.476 nan 8.230 nan 0.000 0.422 250 N N 1.128 119.749 118.700 -0.132 0.000 2.610 250 N HA 0.492 5.248 4.740 0.027 0.000 0.264 250 N C -1.853 173.654 175.510 -0.005 0.000 1.348 250 N CA -0.909 52.093 53.050 -0.079 0.000 0.819 250 N CB 1.981 40.368 38.487 -0.167 0.000 1.521 250 N HN 0.384 nan 8.380 nan 0.000 0.497 251 D N -0.323 120.106 120.400 0.049 0.000 2.481 251 D HA 0.760 5.417 4.640 0.027 0.000 0.244 251 D C -0.134 176.220 176.300 0.090 0.000 1.057 251 D CA -0.275 53.772 54.000 0.079 0.000 0.848 251 D CB 1.924 42.839 40.800 0.191 0.000 1.388 251 D HN 0.658 nan 8.370 nan 0.000 0.475 252 G N -0.691 108.083 108.800 -0.043 0.000 2.316 252 G HA2 0.615 4.591 3.960 0.027 0.000 0.296 252 G HA3 0.615 4.591 3.960 0.027 0.000 0.296 252 G C -1.974 172.832 174.900 -0.155 0.000 1.399 252 G CA -0.275 44.764 45.100 -0.102 0.000 0.833 252 G HN 0.611 nan 8.290 nan 0.000 0.565 253 A N -1.204 121.520 122.820 -0.159 0.000 2.539 253 A HA 1.135 5.472 4.320 0.027 0.000 0.296 253 A C -0.273 177.267 177.584 -0.075 0.000 1.073 253 A CA 0.202 52.163 52.037 -0.127 0.000 0.700 253 A CB 1.670 20.573 19.000 -0.162 0.000 1.296 253 A HN 2.604 nan 8.150 nan 0.000 0.405 254 A N -0.265 122.521 122.820 -0.055 0.000 2.574 254 A HA 0.995 5.331 4.320 0.027 0.000 0.297 254 A C -0.532 177.038 177.584 -0.023 0.000 1.062 254 A CA 0.137 52.163 52.037 -0.020 0.000 0.686 254 A CB 1.150 20.148 19.000 -0.003 0.000 1.285 254 A HN 2.683 nan 8.150 nan 0.000 0.403 255 A N -0.033 122.786 122.820 -0.000 0.000 2.602 255 A HA 1.040 5.376 4.320 0.027 0.000 0.290 255 A C -0.537 177.052 177.584 0.009 0.000 1.114 255 A CA -0.038 51.991 52.037 -0.013 0.000 0.683 255 A CB 1.079 20.062 19.000 -0.027 0.000 1.281 255 A HN 2.642 nan 8.150 nan 0.000 0.416 256 A N -0.137 122.674 122.820 -0.014 0.000 2.454 256 A HA 0.769 5.105 4.320 0.027 0.000 0.302 256 A C -1.367 176.205 177.584 -0.021 0.000 1.079 256 A CA -0.411 51.619 52.037 -0.011 0.000 0.731 256 A CB 1.303 20.288 19.000 -0.025 0.000 1.299 256 A HN 1.638 nan 8.150 nan 0.000 0.413 257 L N 2.378 123.593 121.223 -0.012 0.000 2.287 257 L HA 0.696 5.052 4.340 0.027 0.000 0.287 257 L C -1.356 175.503 176.870 -0.018 0.000 1.022 257 L CA -0.576 54.256 54.840 -0.014 0.000 0.814 257 L CB 0.811 42.869 42.059 -0.001 0.000 1.217 257 L HN 0.679 nan 8.230 nan 0.000 0.420 258 L N 6.248 127.457 121.223 -0.023 0.000 2.334 258 L HA 0.730 5.087 4.340 0.027 0.000 0.273 258 L C -0.165 176.698 176.870 -0.013 0.000 1.013 258 L CA -0.654 54.173 54.840 -0.022 0.000 0.816 258 L CB 1.857 43.897 42.059 -0.032 0.000 1.278 258 L HN 0.745 nan 8.230 nan 0.000 0.431 259 M N -0.102 119.493 119.600 -0.008 0.000 2.949 259 M HA 0.479 4.975 4.480 0.027 0.000 0.270 259 M C -0.699 175.602 176.300 0.001 0.000 1.221 259 M CA -0.787 54.512 55.300 -0.002 0.000 0.818 259 M CB 2.024 34.624 32.600 0.000 0.000 1.635 259 M HN 0.476 nan 8.290 nan 0.000 0.492 260 S N -0.435 115.268 115.700 0.005 0.000 2.593 260 S HA 0.145 4.631 4.470 0.027 0.000 0.269 260 S C 0.661 175.266 174.600 0.008 0.000 1.334 260 S CA 0.386 58.590 58.200 0.007 0.000 1.015 260 S CB 1.265 64.471 63.200 0.010 0.000 0.912 260 S HN 0.957 nan 8.310 nan 0.000 0.541 261 E N 1.572 121.778 120.200 0.010 0.000 2.118 261 E HA -0.171 4.195 4.350 0.027 0.000 0.195 261 E C 2.100 178.706 176.600 0.010 0.000 0.992 261 E CA 1.236 57.642 56.400 0.011 0.000 0.804 261 E CB -0.560 29.148 29.700 0.015 0.000 0.741 261 E HN 0.864 nan 8.360 nan 0.000 0.458 262 A N 0.864 123.690 122.820 0.011 0.000 1.930 262 A HA -0.220 4.116 4.320 0.027 0.000 0.217 262 A C 2.009 179.599 177.584 0.009 0.000 1.175 262 A CA 1.638 53.681 52.037 0.010 0.000 0.627 262 A CB -0.500 18.506 19.000 0.010 0.000 0.815 262 A HN 0.408 nan 8.150 nan 0.000 0.443 263 E N -0.085 120.120 120.200 0.008 0.000 2.072 263 E HA -0.079 4.287 4.350 0.027 0.000 0.191 263 E C 2.086 178.690 176.600 0.007 0.000 0.985 263 E CA 1.085 57.489 56.400 0.007 0.000 0.801 263 E CB -0.281 29.423 29.700 0.007 0.000 0.750 263 E HN 0.520 nan 8.360 nan 0.000 0.452 264 A N 0.344 123.167 122.820 0.006 0.000 1.933 264 A HA -0.208 4.128 4.320 0.027 0.000 0.218 264 A C 2.331 179.919 177.584 0.007 0.000 1.175 264 A CA 1.883 53.923 52.037 0.006 0.000 0.628 264 A CB -0.928 18.074 19.000 0.004 0.000 0.814 264 A HN 0.348 nan 8.150 nan 0.000 0.444 265 S N -0.514 115.190 115.700 0.007 0.000 2.356 265 S HA -0.202 4.284 4.470 0.027 0.000 0.223 265 S C 2.190 176.794 174.600 0.008 0.000 1.032 265 S CA 1.398 59.603 58.200 0.008 0.000 1.005 265 S CB -0.390 62.815 63.200 0.009 0.000 0.867 265 S HN 0.620 nan 8.310 nan 0.000 0.449 266 R N 0.369 120.874 120.500 0.008 0.000 2.103 266 R HA -0.029 4.327 4.340 0.027 0.000 0.242 266 R C 2.499 178.804 176.300 0.007 0.000 1.142 266 R CA 1.614 57.718 56.100 0.007 0.000 0.960 266 R CB -0.322 29.982 30.300 0.007 0.000 0.858 266 R HN 0.433 nan 8.270 nan 0.000 0.439 267 R N -0.642 119.863 120.500 0.007 0.000 2.275 267 R HA 0.047 4.403 4.340 0.027 0.000 0.199 267 R C 0.998 177.303 176.300 0.008 0.000 0.989 267 R CA 0.566 56.670 56.100 0.008 0.000 1.016 267 R CB 0.366 30.671 30.300 0.008 0.000 0.918 267 R HN 0.424 nan 8.270 nan 0.000 0.473 268 G N 1.574 110.379 108.800 0.008 0.000 2.160 268 G HA2 -0.266 3.711 3.960 0.027 0.000 0.244 268 G HA3 -0.266 3.711 3.960 0.027 0.000 0.244 268 G C 0.053 174.959 174.900 0.009 0.000 1.022 268 G CA -0.220 44.885 45.100 0.008 0.000 0.741 268 G HN 0.222 nan 8.290 nan 0.000 0.508 269 I N 0.288 120.863 120.570 0.008 0.000 2.395 269 I HA 0.273 4.459 4.170 0.027 0.000 0.289 269 I C 0.698 176.819 176.117 0.006 0.000 1.023 269 I CA -0.672 60.633 61.300 0.008 0.000 1.350 269 I CB 1.468 39.472 38.000 0.007 0.000 1.409 269 I HN 0.103 nan 8.210 nan 0.000 0.507 270 Q N 9.322 129.125 119.800 0.006 0.000 2.423 270 Q HA 0.336 4.692 4.340 0.027 0.000 0.235 270 Q C -2.434 173.562 176.000 -0.007 0.000 1.100 270 Q CA -1.860 53.944 55.803 0.002 0.000 0.908 270 Q CB 0.482 29.223 28.738 0.005 0.000 1.312 270 Q HN 0.234 nan 8.270 nan 0.000 0.497 271 P HA 0.016 nan 4.420 nan 0.000 0.274 271 P C 0.060 177.332 177.300 -0.046 0.000 1.231 271 P CA -0.533 62.552 63.100 -0.025 0.000 0.790 271 P CB 0.753 32.444 31.700 -0.015 0.000 0.951 272 L N 0.437 121.612 121.223 -0.081 0.000 2.376 272 L HA 0.239 4.595 4.340 0.027 0.000 0.219 272 L C 1.226 178.042 176.870 -0.090 0.000 1.133 272 L CA 1.232 55.990 54.840 -0.136 0.000 0.816 272 L CB -1.594 40.316 42.059 -0.250 0.000 0.933 272 L HN 0.729 nan 8.230 nan 0.000 0.449 273 G N -1.210 107.562 108.800 -0.048 0.000 2.340 273 G HA2 0.207 4.183 3.960 0.027 0.000 0.298 273 G HA3 0.207 4.183 3.960 0.027 0.000 0.298 273 G C -1.266 173.638 174.900 0.006 0.000 1.498 273 G CA -0.959 44.135 45.100 -0.010 0.000 0.847 273 G HN -0.059 nan 8.290 nan 0.000 0.594 274 R N 0.520 121.039 120.500 0.033 0.000 2.312 274 R HA 0.562 4.918 4.340 0.027 0.000 0.311 274 R C -0.177 176.148 176.300 0.043 0.000 1.004 274 R CA -0.771 55.351 56.100 0.036 0.000 0.902 274 R CB 0.633 30.962 30.300 0.048 0.000 1.073 274 R HN 0.419 nan 8.270 nan 0.000 0.457 275 I N 6.423 127.010 120.570 0.027 0.000 2.347 275 I HA -0.029 4.158 4.170 0.027 0.000 0.294 275 I C 1.533 177.657 176.117 0.013 0.000 1.090 275 I CA -0.160 61.157 61.300 0.027 0.000 1.314 275 I CB 1.475 39.489 38.000 0.024 0.000 1.423 275 I HN 0.603 nan 8.210 nan 0.000 0.503 276 V N 3.848 123.741 119.914 -0.034 0.000 2.878 276 V HA 0.127 4.263 4.120 0.027 0.000 0.250 276 V C 0.738 176.743 176.094 -0.148 0.000 1.075 276 V CA 1.291 63.520 62.300 -0.119 0.000 1.096 276 V CB 0.179 31.869 31.823 -0.222 0.000 0.724 276 V HN 0.794 nan 8.190 nan 0.000 0.467 277 S N -0.681 114.953 115.700 -0.110 0.000 2.595 277 S HA 0.615 5.102 4.470 0.027 0.000 0.270 277 S C -1.314 173.346 174.600 0.101 0.000 1.145 277 S CA -0.287 57.875 58.200 -0.063 0.000 0.825 277 S CB 1.363 64.433 63.200 -0.217 0.000 1.107 277 S HN 1.312 nan 8.310 nan 0.000 0.461 278 W N 0.378 121.637 121.300 -0.069 0.000 3.042 278 W HA 0.849 5.529 4.660 0.033 0.000 0.342 278 W C -1.734 174.772 176.519 -0.021 0.000 1.240 278 W CA -0.863 56.462 57.345 -0.033 0.000 1.166 278 W CB 1.030 30.479 29.460 -0.018 0.000 1.469 278 W HN 1.472 nan 8.180 nan 0.000 0.579 279 A N 1.199 123.854 122.820 -0.275 0.000 2.604 279 A HA 0.671 5.007 4.320 0.027 0.000 0.295 279 A C -1.625 175.864 177.584 -0.158 0.000 1.067 279 A CA -0.444 51.248 52.037 -0.575 0.000 0.683 279 A CB 1.689 20.497 19.000 -0.320 0.000 1.281 279 A HN 0.759 nan 8.150 nan 0.000 0.407 280 T N 0.398 114.839 114.554 -0.188 0.000 2.916 280 T HA 0.657 5.023 4.350 0.027 0.000 0.298 280 T C -1.465 173.232 174.700 -0.005 0.000 1.031 280 T CA -0.267 61.869 62.100 0.060 0.000 0.993 280 T CB 1.074 70.108 68.868 0.277 0.000 1.045 280 T HN 1.190 nan 8.240 nan 0.000 0.454 281 V N 2.875 122.802 119.914 0.022 0.000 3.007 281 V HA 0.856 4.993 4.120 0.027 0.000 0.311 281 V C 0.787 176.900 176.094 0.031 0.000 1.120 281 V CA -0.856 61.450 62.300 0.009 0.000 0.980 281 V CB 2.242 34.060 31.823 -0.007 0.000 1.033 281 V HN 1.063 nan 8.190 nan 0.000 0.429 282 G N 0.709 109.523 108.800 0.023 0.000 2.437 282 G HA2 0.746 4.722 3.960 0.027 0.000 0.319 282 G HA3 0.746 4.722 3.960 0.027 0.000 0.319 282 G C -0.615 174.297 174.900 0.021 0.000 1.158 282 G CA -0.135 44.981 45.100 0.027 0.000 0.899 282 G HN 1.242 nan 8.290 nan 0.000 0.502 283 V N -2.008 117.921 119.914 0.026 0.000 3.165 283 V HA 0.588 4.724 4.120 0.027 0.000 0.309 283 V C -0.571 175.535 176.094 0.021 0.000 1.267 283 V CA -1.288 61.026 62.300 0.024 0.000 1.067 283 V CB 1.717 33.561 31.823 0.035 0.000 1.082 283 V HN 0.606 nan 8.190 nan 0.000 0.451 284 D N 1.539 121.952 120.400 0.021 0.000 2.450 284 D HA 0.204 4.860 4.640 0.027 0.000 0.247 284 D C -1.663 174.665 176.300 0.045 0.000 1.162 284 D CA -0.915 53.099 54.000 0.023 0.000 0.879 284 D CB 1.977 42.789 40.800 0.019 0.000 1.163 284 D HN 0.405 nan 8.370 nan 0.000 0.472 285 P HA -0.174 nan 4.420 nan 0.000 0.217 285 P C 0.971 178.334 177.300 0.106 0.000 1.151 285 P CA 1.501 64.694 63.100 0.156 0.000 0.849 285 P CB 0.220 32.109 31.700 0.315 0.000 0.787 286 K N -0.605 119.794 120.400 -0.001 0.000 2.280 286 K HA -0.037 4.299 4.320 0.027 0.000 0.202 286 K C 0.935 177.511 176.600 -0.040 0.000 1.047 286 K CA 1.326 57.555 56.287 -0.098 0.000 0.942 286 K CB -0.235 32.125 32.500 -0.234 0.000 0.739 286 K HN 0.187 nan 8.250 nan 0.000 0.457 287 V N -0.958 118.952 119.914 -0.006 0.000 2.778 287 V HA 0.132 4.268 4.120 0.027 0.000 0.356 287 V C 0.990 177.091 176.094 0.012 0.000 1.283 287 V CA -0.567 61.733 62.300 -0.000 0.000 1.247 287 V CB -0.002 31.845 31.823 0.040 0.000 1.408 287 V HN 0.126 nan 8.190 nan 0.000 0.620 288 M N 0.694 120.307 119.600 0.022 0.000 2.260 288 M HA 0.117 4.613 4.480 0.027 0.000 0.261 288 M C 1.764 178.081 176.300 0.028 0.000 1.066 288 M CA 2.586 57.912 55.300 0.043 0.000 1.082 288 M CB -1.323 31.319 32.600 0.071 0.000 1.388 288 M HN 0.315 nan 8.290 nan 0.000 0.419 289 G N -0.040 108.759 108.800 -0.001 0.000 2.535 289 G HA2 -0.136 3.840 3.960 0.027 0.000 0.218 289 G HA3 -0.136 3.840 3.960 0.027 0.000 0.218 289 G C 1.480 176.348 174.900 -0.053 0.000 1.122 289 G CA 1.161 46.252 45.100 -0.015 0.000 0.769 289 G HN 0.727 nan 8.290 nan 0.000 0.549 290 T N -2.685 111.846 114.554 -0.038 0.000 3.081 290 T HA 0.249 4.615 4.350 0.027 0.000 0.250 290 T C 2.316 177.014 174.700 -0.002 0.000 1.100 290 T CA 0.916 62.991 62.100 -0.042 0.000 1.038 290 T CB 0.370 69.256 68.868 0.031 0.000 0.962 290 T HN 0.135 nan 8.240 nan 0.000 0.516 291 G N 2.929 111.740 108.800 0.018 0.000 2.505 291 G HA2 -0.170 3.806 3.960 0.027 0.000 0.220 291 G HA3 -0.170 3.806 3.960 0.027 0.000 0.220 291 G C -0.593 174.330 174.900 0.038 0.000 1.145 291 G CA 0.791 45.912 45.100 0.036 0.000 0.761 291 G HN 0.478 nan 8.290 nan 0.000 0.571 292 P HA 0.006 nan 4.420 nan 0.000 0.222 292 P C 1.758 179.079 177.300 0.035 0.000 1.147 292 P CA 0.506 63.646 63.100 0.065 0.000 0.790 292 P CB 0.008 31.765 31.700 0.095 0.000 0.780 293 I N 1.036 121.600 120.570 -0.010 0.000 2.072 293 I HA -0.131 4.055 4.170 0.027 0.000 0.235 293 I C -0.333 175.771 176.117 -0.022 0.000 1.058 293 I CA 1.809 63.083 61.300 -0.044 0.000 1.320 293 I CB -2.070 35.910 38.000 -0.033 0.000 1.047 293 I HN 0.020 nan 8.210 nan 0.000 0.397 294 P HA -0.168 nan 4.420 nan 0.000 0.217 294 P C 1.335 178.632 177.300 -0.006 0.000 1.150 294 P CA 2.025 65.122 63.100 -0.006 0.000 0.832 294 P CB -0.020 31.680 31.700 0.000 0.000 0.787 295 A N 0.235 123.063 122.820 0.013 0.000 1.898 295 A HA -0.108 4.229 4.320 0.027 0.000 0.216 295 A C 2.503 180.107 177.584 0.034 0.000 1.181 295 A CA 1.986 54.035 52.037 0.020 0.000 0.620 295 A CB -1.446 17.587 19.000 0.056 0.000 0.819 295 A HN 0.165 nan 8.150 nan 0.000 0.442 296 S N -0.308 115.432 115.700 0.066 0.000 2.356 296 S HA -0.161 4.325 4.470 0.027 0.000 0.223 296 S C 2.070 176.707 174.600 0.062 0.000 1.032 296 S CA 1.420 59.684 58.200 0.108 0.000 1.005 296 S CB -0.331 62.972 63.200 0.172 0.000 0.867 296 S HN 0.591 nan 8.310 nan 0.000 0.449 297 R N 1.055 121.562 120.500 0.012 0.000 2.091 297 R HA -0.085 4.271 4.340 0.027 0.000 0.238 297 R C 2.392 178.686 176.300 -0.010 0.000 1.136 297 R CA 1.431 57.531 56.100 -0.001 0.000 0.959 297 R CB -0.247 30.040 30.300 -0.022 0.000 0.856 297 R HN 0.124 nan 8.270 nan 0.000 0.437 298 K N 0.906 121.286 120.400 -0.033 0.000 2.057 298 K HA -0.038 4.298 4.320 0.027 0.000 0.206 298 K C 1.831 178.371 176.600 -0.100 0.000 1.050 298 K CA 1.692 57.934 56.287 -0.074 0.000 0.935 298 K CB -0.390 32.049 32.500 -0.101 0.000 0.715 298 K HN 0.155 nan 8.250 nan 0.000 0.439 299 A N 0.480 123.252 122.820 -0.081 0.000 1.933 299 A HA -0.083 4.253 4.320 0.027 0.000 0.218 299 A C 2.247 179.772 177.584 -0.097 0.000 1.175 299 A CA 1.517 53.496 52.037 -0.097 0.000 0.628 299 A CB -0.596 18.392 19.000 -0.020 0.000 0.814 299 A HN 0.314 nan 8.150 nan 0.000 0.444 300 L N -1.032 120.183 121.223 -0.012 0.000 2.072 300 L HA -0.148 4.209 4.340 0.027 0.000 0.205 300 L C 2.648 179.511 176.870 -0.011 0.000 1.079 300 L CA 1.591 56.456 54.840 0.042 0.000 0.752 300 L CB -0.432 41.722 42.059 0.158 0.000 0.906 300 L HN 0.593 nan 8.230 nan 0.000 0.436 301 E N 0.602 120.789 120.200 -0.021 0.000 2.058 301 E HA -0.262 4.104 4.350 0.027 0.000 0.194 301 E C 2.324 178.877 176.600 -0.079 0.000 0.997 301 E CA 1.325 57.706 56.400 -0.033 0.000 0.801 301 E CB 0.073 29.750 29.700 -0.038 0.000 0.746 301 E HN 0.366 nan 8.360 nan 0.000 0.450 302 R N -0.251 120.174 120.500 -0.125 0.000 2.120 302 R HA -0.081 4.275 4.340 0.027 0.000 0.234 302 R C 2.287 178.463 176.300 -0.206 0.000 1.123 302 R CA 1.028 57.033 56.100 -0.159 0.000 0.975 302 R CB -0.194 29.988 30.300 -0.197 0.000 0.866 302 R HN 0.171 nan 8.270 nan 0.000 0.446 303 A N 0.071 122.698 122.820 -0.322 0.000 2.119 303 A HA 0.137 4.473 4.320 0.027 0.000 0.216 303 A C 1.463 178.822 177.584 -0.374 0.000 1.152 303 A CA 0.914 52.603 52.037 -0.580 0.000 0.708 303 A CB -0.150 18.067 19.000 -1.305 0.000 0.805 303 A HN 0.446 nan 8.150 nan 0.000 0.460 304 G N -2.853 105.870 108.800 -0.127 0.000 2.160 304 G HA2 -0.222 3.754 3.960 0.027 0.000 0.244 304 G HA3 -0.222 3.754 3.960 0.027 0.000 0.244 304 G C -0.383 174.688 174.900 0.286 0.000 1.022 304 G CA 0.269 45.405 45.100 0.061 0.000 0.741 304 G HN 0.357 nan 8.290 nan 0.000 0.508 305 W N 0.229 121.544 121.300 0.024 0.000 2.627 305 W HA 0.706 5.381 4.660 0.024 0.000 0.339 305 W C 0.528 177.068 176.519 0.036 0.000 1.058 305 W CA -1.753 55.611 57.345 0.033 0.000 1.223 305 W CB 1.098 30.584 29.460 0.044 0.000 1.389 305 W HN 0.025 nan 8.180 nan 0.000 0.541 306 K N 1.962 122.510 120.400 0.248 0.000 2.087 306 K HA 0.324 4.660 4.320 0.027 0.000 0.255 306 K C 1.234 177.934 176.600 0.168 0.000 0.988 306 K CA -0.704 55.675 56.287 0.154 0.000 0.915 306 K CB 1.526 34.080 32.500 0.089 0.000 1.043 306 K HN 0.310 nan 8.250 nan 0.000 0.457 307 I N 1.201 121.860 120.570 0.148 0.000 2.194 307 I HA -0.275 3.912 4.170 0.027 0.000 0.246 307 I C 2.124 178.339 176.117 0.163 0.000 1.093 307 I CA 1.790 63.203 61.300 0.188 0.000 1.355 307 I CB -0.378 37.702 38.000 0.132 0.000 1.046 307 I HN 0.929 nan 8.210 nan 0.000 0.413 308 G N -0.186 108.674 108.800 0.099 0.000 2.535 308 G HA2 -0.194 3.782 3.960 0.027 0.000 0.218 308 G HA3 -0.194 3.782 3.960 0.027 0.000 0.218 308 G C 1.143 176.045 174.900 0.005 0.000 1.122 308 G CA 0.587 45.723 45.100 0.060 0.000 0.769 308 G HN 0.316 nan 8.290 nan 0.000 0.549 309 D N 0.124 120.507 120.400 -0.029 0.000 2.312 309 D HA 0.027 4.683 4.640 0.027 0.000 0.211 309 D C 1.248 177.410 176.300 -0.230 0.000 0.964 309 D CA 0.103 54.000 54.000 -0.172 0.000 0.877 309 D CB 0.128 40.747 40.800 -0.303 0.000 0.924 309 D HN 0.246 nan 8.370 nan 0.000 0.515 310 L N 1.566 122.731 121.223 -0.096 0.000 2.410 310 L HA 0.043 4.400 4.340 0.027 0.000 0.273 310 L C 1.195 178.013 176.870 -0.087 0.000 1.152 310 L CA -0.079 54.710 54.840 -0.085 0.000 0.855 310 L CB 0.918 43.014 42.059 0.062 0.000 1.129 310 L HN -0.188 nan 8.230 nan 0.000 0.463 311 D N 2.503 122.836 120.400 -0.113 0.000 2.355 311 D HA 0.176 4.832 4.640 0.027 0.000 0.206 311 D C -0.091 176.162 176.300 -0.078 0.000 1.010 311 D CA 0.668 54.616 54.000 -0.087 0.000 0.875 311 D CB 0.950 41.696 40.800 -0.091 0.000 0.966 311 D HN 0.136 nan 8.370 nan 0.000 0.512 312 L N 0.225 121.398 121.223 -0.084 0.000 2.506 312 L HA 0.366 4.722 4.340 0.027 0.000 0.257 312 L C -1.677 175.110 176.870 -0.138 0.000 0.964 312 L CA -0.753 54.027 54.840 -0.100 0.000 0.836 312 L CB 2.645 44.667 42.059 -0.061 0.000 1.384 312 L HN -0.349 nan 8.230 nan 0.000 0.410 313 V N 2.732 122.515 119.914 -0.219 0.000 2.760 313 V HA 0.586 4.722 4.120 0.027 0.000 0.309 313 V C -1.061 174.899 176.094 -0.222 0.000 1.077 313 V CA -0.687 61.422 62.300 -0.318 0.000 0.910 313 V CB 2.108 33.466 31.823 -0.776 0.000 1.008 313 V HN 0.636 nan 8.190 nan 0.000 0.424 314 E N 3.192 123.313 120.200 -0.132 0.000 2.145 314 E HA 0.666 5.032 4.350 0.027 0.000 0.262 314 E C -0.533 176.054 176.600 -0.022 0.000 0.883 314 E CA -0.291 56.078 56.400 -0.052 0.000 0.748 314 E CB 2.067 31.773 29.700 0.010 0.000 1.140 314 E HN 0.784 nan 8.360 nan 0.000 0.417 315 A N 4.055 126.874 122.820 -0.002 0.000 2.291 315 A HA 0.344 4.681 4.320 0.027 0.000 0.311 315 A C 0.034 177.675 177.584 0.096 0.000 1.224 315 A CA -0.810 51.277 52.037 0.083 0.000 0.821 315 A CB 0.466 19.565 19.000 0.164 0.000 1.172 315 A HN 0.474 nan 8.150 nan 0.000 0.494 316 N N 1.804 120.554 118.700 0.083 0.000 2.458 316 N HA 0.078 4.834 4.740 0.027 0.000 0.258 316 N C -0.261 175.269 175.510 0.034 0.000 1.219 316 N CA 0.553 53.636 53.050 0.055 0.000 0.902 316 N CB 0.447 38.960 38.487 0.045 0.000 1.076 316 N HN 0.616 nan 8.380 nan 0.000 0.455 317 E N 2.592 122.809 120.200 0.028 0.000 2.026 317 E HA 0.249 4.615 4.350 0.027 0.000 0.253 317 E C 0.281 176.793 176.600 -0.146 0.000 1.056 317 E CA -0.497 55.922 56.400 0.032 0.000 0.927 317 E CB 0.493 30.299 29.700 0.176 0.000 1.172 317 E HN 0.654 nan 8.360 nan 0.000 0.445 318 A N 2.990 125.661 122.820 -0.249 0.000 1.873 318 A HA -0.013 4.324 4.320 0.027 0.000 0.215 318 A C 0.317 177.435 177.584 -0.777 0.000 1.186 318 A CA 1.089 52.793 52.037 -0.555 0.000 0.616 318 A CB 0.049 18.836 19.000 -0.354 0.000 0.823 318 A HN 0.437 nan 8.150 nan 0.000 0.442 319 F N -4.002 115.904 119.950 -0.073 0.000 2.591 319 F HA 0.569 5.113 4.527 0.029 0.000 0.309 319 F C 1.042 176.785 175.800 -0.095 0.000 1.098 319 F CA -0.469 57.507 58.000 -0.041 0.000 0.937 319 F CB 1.573 40.536 39.000 -0.062 0.000 1.250 319 F HN 0.069 nan 8.300 nan 0.000 0.447 320 A N 1.916 124.797 122.820 0.101 0.000 1.917 320 A HA -0.132 4.204 4.320 0.027 0.000 0.219 320 A C 2.255 179.668 177.584 -0.284 0.000 1.182 320 A CA 2.469 54.420 52.037 -0.142 0.000 0.633 320 A CB -1.090 17.962 19.000 0.088 0.000 0.819 320 A HN 0.958 nan 8.150 nan 0.000 0.448 321 A N 0.069 122.834 122.820 -0.092 0.000 1.883 321 A HA -0.245 4.091 4.320 0.027 0.000 0.217 321 A C 2.156 179.604 177.584 -0.225 0.000 1.186 321 A CA 2.359 54.316 52.037 -0.134 0.000 0.624 321 A CB -0.647 18.300 19.000 -0.087 0.000 0.822 321 A HN 0.762 nan 8.150 nan 0.000 0.444 322 Q N -0.360 119.340 119.800 -0.166 0.000 2.137 322 Q HA 0.278 4.635 4.340 0.027 0.000 0.198 322 Q C 1.872 177.708 176.000 -0.274 0.000 0.960 322 Q CA 1.870 57.540 55.803 -0.222 0.000 0.847 322 Q CB -0.973 27.705 28.738 -0.100 0.000 0.915 322 Q HN 0.450 nan 8.270 nan 0.000 0.448 323 A N 0.678 123.329 122.820 -0.282 0.000 1.908 323 A HA -0.189 4.147 4.320 0.027 0.000 0.218 323 A C 2.352 179.695 177.584 -0.402 0.000 1.181 323 A CA 1.527 53.375 52.037 -0.314 0.000 0.627 323 A CB -1.249 17.502 19.000 -0.414 0.000 0.818 323 A HN 0.619 nan 8.150 nan 0.000 0.445 324 C N -1.081 117.872 119.300 -0.579 0.000 2.429 324 C HA 0.046 4.522 4.460 0.027 0.000 0.277 324 C C 3.327 178.121 174.990 -0.327 0.000 1.262 324 C CA 0.742 59.526 59.018 -0.391 0.000 1.733 324 C CB -1.423 26.124 27.740 -0.323 0.000 2.010 324 C HN 0.711 nan 8.230 nan 0.000 0.483 325 A N 0.358 122.867 122.820 -0.517 0.000 1.908 325 A HA -0.121 4.216 4.320 0.027 0.000 0.218 325 A C 2.289 179.372 177.584 -0.834 0.000 1.181 325 A CA 2.266 53.682 52.037 -1.035 0.000 0.627 325 A CB -0.767 17.253 19.000 -1.633 0.000 0.818 325 A HN 0.377 nan 8.150 nan 0.000 0.445 326 V N 0.885 120.512 119.914 -0.479 0.000 2.295 326 V HA -0.263 3.873 4.120 0.027 0.000 0.246 326 V C 2.313 178.287 176.094 -0.199 0.000 1.049 326 V CA 2.185 64.322 62.300 -0.273 0.000 1.024 326 V CB -1.005 30.769 31.823 -0.082 0.000 0.648 326 V HN 0.549 nan 8.190 nan 0.000 0.447 327 N N 0.170 118.847 118.700 -0.039 0.000 2.166 327 N HA -0.180 4.576 4.740 0.027 0.000 0.186 327 N C 1.814 177.297 175.510 -0.045 0.000 1.019 327 N CA 1.471 54.582 53.050 0.101 0.000 0.856 327 N CB -0.335 38.298 38.487 0.243 0.000 0.993 327 N HN 0.486 nan 8.380 nan 0.000 0.426 328 K N 0.847 121.213 120.400 -0.056 0.000 2.026 328 K HA -0.104 4.232 4.320 0.027 0.000 0.208 328 K C 1.673 178.300 176.600 0.045 0.000 1.048 328 K CA 1.337 57.648 56.287 0.039 0.000 0.929 328 K CB -0.102 32.488 32.500 0.149 0.000 0.713 328 K HN 0.102 nan 8.250 nan 0.000 0.439 329 D N 0.115 120.526 120.400 0.017 0.000 2.123 329 D HA -0.128 4.528 4.640 0.027 0.000 0.200 329 D C 1.896 178.117 176.300 -0.131 0.000 0.976 329 D CA 1.024 55.061 54.000 0.063 0.000 0.831 329 D CB 0.187 41.066 40.800 0.131 0.000 0.974 329 D HN 0.238 nan 8.370 nan 0.000 0.469 330 L N -0.222 120.784 121.223 -0.362 0.000 2.131 330 L HA 0.074 4.430 4.340 0.027 0.000 0.206 330 L C 1.946 178.564 176.870 -0.419 0.000 1.087 330 L CA 0.904 55.395 54.840 -0.583 0.000 0.767 330 L CB -0.364 40.899 42.059 -1.326 0.000 0.917 330 L HN 0.254 nan 8.230 nan 0.000 0.441 331 G N -0.444 108.162 108.800 -0.323 0.000 2.148 331 G HA2 -0.253 3.723 3.960 0.027 0.000 0.254 331 G HA3 -0.253 3.723 3.960 0.027 0.000 0.254 331 G C -0.109 174.815 174.900 0.039 0.000 0.981 331 G CA 0.161 45.209 45.100 -0.087 0.000 0.670 331 G HN 0.359 nan 8.290 nan 0.000 0.528 332 W N 0.635 121.961 121.300 0.043 0.000 2.137 332 W HA 0.612 5.289 4.660 0.029 0.000 0.344 332 W C 0.079 176.621 176.519 0.038 0.000 1.286 332 W CA -2.357 55.012 57.345 0.039 0.000 1.240 332 W CB 0.243 29.728 29.460 0.043 0.000 1.141 332 W HN 0.098 nan 8.180 nan 0.000 0.579 333 D N 3.939 124.519 120.400 0.299 0.000 2.412 333 D HA 0.004 4.661 4.640 0.027 0.000 0.257 333 D C -1.000 175.383 176.300 0.137 0.000 1.217 333 D CA -1.700 52.399 54.000 0.166 0.000 0.897 333 D CB 1.138 41.993 40.800 0.091 0.000 1.132 333 D HN 0.148 nan 8.370 nan 0.000 0.493 334 P HA -0.144 nan 4.420 nan 0.000 0.222 334 P C 1.185 178.504 177.300 0.032 0.000 1.147 334 P CA 0.731 63.903 63.100 0.119 0.000 0.790 334 P CB 0.017 31.809 31.700 0.153 0.000 0.780 335 S N 0.348 116.061 115.700 0.021 0.000 2.507 335 S HA -0.100 4.386 4.470 0.027 0.000 0.235 335 S C 1.722 176.301 174.600 -0.035 0.000 0.988 335 S CA 0.647 58.842 58.200 -0.008 0.000 0.944 335 S CB -1.436 61.764 63.200 -0.000 0.000 0.762 335 S HN 0.361 nan 8.310 nan 0.000 0.526 336 I N -1.114 119.423 120.570 -0.055 0.000 3.928 336 I HA 0.472 4.658 4.170 0.027 0.000 0.335 336 I C -0.654 175.368 176.117 -0.158 0.000 1.325 336 I CA -0.532 60.711 61.300 -0.095 0.000 1.107 336 I CB 0.513 38.458 38.000 -0.093 0.000 1.014 336 I HN -0.017 nan 8.210 nan 0.000 0.400 337 V N 2.681 122.502 119.914 -0.155 0.000 2.398 337 V HA 0.356 4.493 4.120 0.027 0.000 0.286 337 V C -0.098 175.939 176.094 -0.095 0.000 1.026 337 V CA -0.654 61.527 62.300 -0.198 0.000 0.868 337 V CB 0.825 32.510 31.823 -0.229 0.000 0.982 337 V HN 0.502 nan 8.190 nan 0.000 0.443 338 N N 2.132 120.786 118.700 -0.077 0.000 2.688 338 N HA -0.153 4.603 4.740 0.027 0.000 0.258 338 N C 0.969 176.459 175.510 -0.034 0.000 1.016 338 N CA 1.035 54.069 53.050 -0.026 0.000 0.747 338 N CB -0.794 37.690 38.487 -0.004 0.000 0.895 338 N HN 0.903 nan 8.380 nan 0.000 0.543 339 V N -2.914 116.977 119.914 -0.038 0.000 2.759 339 V HA -0.085 4.051 4.120 0.027 0.000 0.256 339 V C 1.317 177.385 176.094 -0.043 0.000 1.080 339 V CA 1.551 63.823 62.300 -0.047 0.000 1.101 339 V CB 0.025 31.817 31.823 -0.051 0.000 0.698 339 V HN 0.318 nan 8.190 nan 0.000 0.477 340 N N 1.377 120.074 118.700 -0.005 0.000 2.273 340 N HA 0.430 5.186 4.740 0.027 0.000 0.231 340 N C 0.783 176.376 175.510 0.137 0.000 1.134 340 N CA 0.967 54.025 53.050 0.013 0.000 0.856 340 N CB 0.835 39.304 38.487 -0.030 0.000 1.068 340 N HN 0.849 nan 8.380 nan 0.000 0.510 341 G N -1.011 107.824 108.800 0.058 0.000 2.707 341 G HA2 0.120 4.096 3.960 0.027 0.000 0.686 341 G HA3 0.120 4.096 3.960 0.027 0.000 0.686 341 G C -0.219 174.717 174.900 0.061 0.000 1.315 341 G CA -0.589 44.540 45.100 0.048 0.000 0.832 341 G HN 0.456 nan 8.290 nan 0.000 0.573 342 G N -1.846 106.974 108.800 0.033 0.000 3.222 342 G HA2 0.838 4.814 3.960 0.027 0.000 0.263 342 G HA3 0.838 4.814 3.960 0.027 0.000 0.263 342 G C 1.131 176.070 174.900 0.064 0.000 1.312 342 G CA 0.999 46.134 45.100 0.059 0.000 0.934 342 G HN 2.015 nan 8.290 nan 0.000 0.577 343 A N -0.819 122.043 122.820 0.070 0.000 2.067 343 A HA 0.127 4.463 4.320 0.027 0.000 0.219 343 A C 2.263 179.912 177.584 0.109 0.000 1.158 343 A CA 1.036 53.120 52.037 0.077 0.000 0.661 343 A CB -0.545 18.474 19.000 0.031 0.000 0.801 343 A HN 0.493 nan 8.150 nan 0.000 0.452 344 I N -0.439 120.188 120.570 0.095 0.000 2.264 344 I HA -0.327 3.860 4.170 0.027 0.000 0.248 344 I C 2.784 178.968 176.117 0.113 0.000 1.111 344 I CA 1.309 62.679 61.300 0.116 0.000 1.382 344 I CB -0.128 37.940 38.000 0.114 0.000 1.060 344 I HN 0.389 nan 8.210 nan 0.000 0.418 345 A N 0.190 123.048 122.820 0.062 0.000 1.924 345 A HA 0.099 4.435 4.320 0.027 0.000 0.211 345 A C 2.180 179.818 177.584 0.090 0.000 1.198 345 A CA 0.644 52.677 52.037 -0.006 0.000 0.657 345 A CB -0.383 18.612 19.000 -0.009 0.000 0.852 345 A HN 0.295 nan 8.150 nan 0.000 0.454 346 I N -1.069 119.576 120.570 0.124 0.000 2.480 346 I HA 0.250 4.436 4.170 0.027 0.000 0.251 346 I C 1.311 177.554 176.117 0.211 0.000 1.124 346 I CA 1.050 62.403 61.300 0.089 0.000 1.444 346 I CB -0.106 37.866 38.000 -0.046 0.000 1.098 346 I HN 0.512 nan 8.210 nan 0.000 0.428 347 G N 0.080 109.029 108.800 0.248 0.000 2.479 347 G HA2 -0.151 3.826 3.960 0.027 0.000 0.686 347 G HA3 -0.151 3.826 3.960 0.027 0.000 0.686 347 G C -1.064 173.884 174.900 0.080 0.000 1.295 347 G CA -0.745 44.402 45.100 0.078 0.000 0.922 347 G HN 0.322 nan 8.290 nan 0.000 0.582 348 H N 1.016 120.008 119.070 -0.130 0.000 2.488 348 H HA 0.543 5.116 4.556 0.028 0.000 0.237 348 H C -2.423 172.847 175.328 -0.097 0.000 1.395 348 H CA -1.543 54.445 56.048 -0.099 0.000 1.491 348 H CB 1.496 31.189 29.762 -0.116 0.000 1.567 348 H HN 0.423 nan 8.280 nan 0.000 0.508 349 P HA 0.084 nan 4.420 nan 0.000 0.268 349 P C 1.184 178.274 177.300 -0.350 0.000 1.541 349 P CA -0.020 62.938 63.100 -0.236 0.000 1.093 349 P CB 0.329 31.957 31.700 -0.121 0.000 1.551 350 I N 2.595 122.897 120.570 -0.447 0.000 2.093 350 I HA -0.338 3.848 4.170 0.027 0.000 0.239 350 I C 2.517 178.488 176.117 -0.243 0.000 1.026 350 I CA 2.440 63.467 61.300 -0.456 0.000 1.295 350 I CB -1.189 36.670 38.000 -0.235 0.000 1.007 350 I HN 0.332 nan 8.210 nan 0.000 0.401 351 G N -0.508 108.201 108.800 -0.152 0.000 2.471 351 G HA2 -0.050 3.926 3.960 0.027 0.000 0.219 351 G HA3 -0.050 3.926 3.960 0.027 0.000 0.219 351 G C 1.650 176.494 174.900 -0.093 0.000 1.125 351 G CA 0.725 45.766 45.100 -0.097 0.000 0.775 351 G HN 0.556 nan 8.290 nan 0.000 0.548 352 A N 0.274 123.028 122.820 -0.110 0.000 2.081 352 A HA 0.303 4.639 4.320 0.027 0.000 0.214 352 A C 2.533 180.079 177.584 -0.064 0.000 1.158 352 A CA 1.420 53.405 52.037 -0.086 0.000 0.724 352 A CB -0.212 18.734 19.000 -0.090 0.000 0.826 352 A HN 0.218 nan 8.150 nan 0.000 0.463 353 S N 0.203 115.853 115.700 -0.084 0.000 2.380 353 S HA -0.176 4.310 4.470 0.027 0.000 0.229 353 S C 2.051 176.676 174.600 0.041 0.000 1.043 353 S CA 1.548 59.744 58.200 -0.006 0.000 1.038 353 S CB -0.605 62.619 63.200 0.040 0.000 0.872 353 S HN 0.770 nan 8.310 nan 0.000 0.456 354 G N 0.713 109.532 108.800 0.032 0.000 2.422 354 G HA2 -0.018 3.958 3.960 0.027 0.000 0.218 354 G HA3 -0.018 3.958 3.960 0.027 0.000 0.218 354 G C 1.415 176.331 174.900 0.027 0.000 1.146 354 G CA 0.876 46.001 45.100 0.041 0.000 0.769 354 G HN 0.606 nan 8.290 nan 0.000 0.547 355 A N -0.140 122.682 122.820 0.004 0.000 2.072 355 A HA 0.231 4.567 4.320 0.027 0.000 0.216 355 A C 2.306 179.906 177.584 0.027 0.000 1.156 355 A CA 1.035 53.075 52.037 0.005 0.000 0.701 355 A CB -0.248 18.740 19.000 -0.019 0.000 0.816 355 A HN 0.208 nan 8.150 nan 0.000 0.458 356 R N 1.070 121.584 120.500 0.024 0.000 2.070 356 R HA -0.134 4.223 4.340 0.027 0.000 0.233 356 R C 2.010 178.346 176.300 0.060 0.000 1.137 356 R CA 2.104 58.225 56.100 0.034 0.000 0.945 356 R CB -0.735 29.575 30.300 0.016 0.000 0.845 356 R HN 0.731 nan 8.270 nan 0.000 0.430 357 I N -0.910 119.698 120.570 0.063 0.000 2.493 357 I HA -0.168 4.019 4.170 0.027 0.000 0.254 357 I C 2.191 178.353 176.117 0.075 0.000 1.160 357 I CA 0.990 62.334 61.300 0.074 0.000 1.445 357 I CB -0.420 37.623 38.000 0.071 0.000 1.086 357 I HN 0.029 nan 8.210 nan 0.000 0.433 358 L N 2.087 123.348 121.223 0.064 0.000 2.046 358 L HA -0.161 4.196 4.340 0.027 0.000 0.208 358 L C 2.279 179.193 176.870 0.074 0.000 1.077 358 L CA 1.809 56.682 54.840 0.055 0.000 0.747 358 L CB -1.256 40.824 42.059 0.035 0.000 0.896 358 L HN 0.293 nan 8.230 nan 0.000 0.432 359 N N -1.124 117.643 118.700 0.112 0.000 2.069 359 N HA -0.190 4.566 4.740 0.027 0.000 0.191 359 N C 1.582 177.270 175.510 0.297 0.000 1.031 359 N CA 2.156 55.337 53.050 0.219 0.000 0.852 359 N CB -0.140 38.484 38.487 0.227 0.000 1.018 359 N HN 0.435 nan 8.380 nan 0.000 0.423 360 T N 2.062 116.749 114.554 0.221 0.000 2.746 360 T HA -0.131 4.235 4.350 0.027 0.000 0.267 360 T C 2.002 176.810 174.700 0.180 0.000 1.039 360 T CA 0.672 62.915 62.100 0.239 0.000 1.142 360 T CB -0.324 68.672 68.868 0.213 0.000 0.866 360 T HN 0.122 nan 8.240 nan 0.000 0.444 361 L N 0.866 122.154 121.223 0.110 0.000 2.017 361 L HA 0.021 4.377 4.340 0.027 0.000 0.208 361 L C 2.173 179.060 176.870 0.028 0.000 1.073 361 L CA 1.616 56.490 54.840 0.057 0.000 0.745 361 L CB -0.605 41.477 42.059 0.037 0.000 0.894 361 L HN 0.235 nan 8.230 nan 0.000 0.432 362 L N -1.733 119.483 121.223 -0.011 0.000 2.046 362 L HA -0.207 4.149 4.340 0.027 0.000 0.208 362 L C 2.370 179.116 176.870 -0.207 0.000 1.077 362 L CA 1.282 56.035 54.840 -0.144 0.000 0.747 362 L CB -0.597 41.300 42.059 -0.270 0.000 0.896 362 L HN 0.203 nan 8.230 nan 0.000 0.432 363 F N 0.052 120.023 119.950 0.034 0.000 2.259 363 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 363 F C 2.604 178.411 175.800 0.012 0.000 1.088 363 F CA 1.184 59.201 58.000 0.028 0.000 1.358 363 F CB -0.221 38.805 39.000 0.044 0.000 1.040 363 F HN 0.053 nan 8.300 nan 0.000 0.505 364 E N 0.355 120.647 120.200 0.153 0.000 2.072 364 E HA -0.162 4.204 4.350 0.027 0.000 0.190 364 E C 2.155 178.771 176.600 0.027 0.000 0.982 364 E CA 1.273 57.715 56.400 0.069 0.000 0.803 364 E CB -0.277 29.450 29.700 0.045 0.000 0.755 364 E HN 0.316 nan 8.360 nan 0.000 0.453 365 M N 0.244 119.850 119.600 0.009 0.000 2.082 365 M HA -0.224 4.272 4.480 0.027 0.000 0.258 365 M C 2.410 178.701 176.300 -0.015 0.000 1.069 365 M CA 2.007 57.299 55.300 -0.013 0.000 1.102 365 M CB -0.306 32.280 32.600 -0.023 0.000 1.336 365 M HN 0.027 nan 8.290 nan 0.000 0.404 366 K N 0.214 120.602 120.400 -0.021 0.000 2.032 366 K HA -0.225 4.111 4.320 0.027 0.000 0.209 366 K C 2.117 178.729 176.600 0.019 0.000 1.048 366 K CA 1.651 57.933 56.287 -0.009 0.000 0.927 366 K CB -0.150 32.340 32.500 -0.017 0.000 0.712 366 K HN 0.167 nan 8.250 nan 0.000 0.441 367 R N 0.804 121.328 120.500 0.040 0.000 2.091 367 R HA -0.152 4.204 4.340 0.027 0.000 0.238 367 R C 2.158 178.463 176.300 0.008 0.000 1.136 367 R CA 2.084 58.203 56.100 0.032 0.000 0.959 367 R CB -0.091 30.230 30.300 0.035 0.000 0.856 367 R HN 0.296 nan 8.270 nan 0.000 0.437 368 R N -1.361 119.139 120.500 -0.001 0.000 2.334 368 R HA 0.204 4.560 4.340 0.027 0.000 0.216 368 R C 0.769 177.060 176.300 -0.015 0.000 0.905 368 R CA 0.641 56.734 56.100 -0.012 0.000 1.064 368 R CB 0.343 30.631 30.300 -0.020 0.000 1.046 368 R HN 0.258 nan 8.270 nan 0.000 0.508 369 G N 0.618 109.411 108.800 -0.013 0.000 2.176 369 G HA2 -0.316 3.660 3.960 0.027 0.000 0.252 369 G HA3 -0.316 3.660 3.960 0.027 0.000 0.252 369 G C 0.208 175.094 174.900 -0.025 0.000 1.024 369 G CA 0.087 45.177 45.100 -0.016 0.000 0.755 369 G HN 0.691 nan 8.290 nan 0.000 0.507 370 A N -0.489 122.314 122.820 -0.028 0.000 2.440 370 A HA 0.697 5.033 4.320 0.027 0.000 0.251 370 A C 1.342 178.901 177.584 -0.041 0.000 1.089 370 A CA 0.573 52.586 52.037 -0.040 0.000 0.779 370 A CB 0.318 19.294 19.000 -0.040 0.000 1.022 370 A HN 0.482 nan 8.150 nan 0.000 0.492 371 R N 0.921 121.384 120.500 -0.062 0.000 2.128 371 R HA 0.070 4.426 4.340 0.027 0.000 0.211 371 R C -0.187 176.070 176.300 -0.072 0.000 1.067 371 R CA 0.843 56.906 56.100 -0.062 0.000 1.010 371 R CB 0.091 30.338 30.300 -0.088 0.000 0.922 371 R HN 0.652 nan 8.270 nan 0.000 0.457 372 K N 0.436 120.747 120.400 -0.147 0.000 2.426 372 K HA 0.446 4.782 4.320 0.027 0.000 0.254 372 K C -0.679 175.884 176.600 -0.063 0.000 0.936 372 K CA -0.463 55.698 56.287 -0.211 0.000 0.801 372 K CB 2.417 34.452 32.500 -0.775 0.000 1.139 372 K HN 0.078 nan 8.250 nan 0.000 0.424 373 G N 1.837 110.711 108.800 0.123 0.000 2.680 373 G HA2 0.772 4.748 3.960 0.027 0.000 0.290 373 G HA3 0.772 4.748 3.960 0.027 0.000 0.290 373 G C -1.904 173.124 174.900 0.213 0.000 1.355 373 G CA -0.678 44.485 45.100 0.106 0.000 0.903 373 G HN 0.483 nan 8.290 nan 0.000 0.474 374 L N -0.183 121.112 121.223 0.119 0.000 2.472 374 L HA 0.852 5.208 4.340 0.027 0.000 0.260 374 L C -0.563 176.344 176.870 0.063 0.000 0.963 374 L CA -0.852 54.071 54.840 0.138 0.000 0.829 374 L CB 2.096 44.274 42.059 0.198 0.000 1.348 374 L HN 0.894 nan 8.230 nan 0.000 0.408 375 A N 2.383 125.257 122.820 0.089 0.000 2.350 375 A HA 0.843 5.179 4.320 0.027 0.000 0.324 375 A C -0.704 176.948 177.584 0.114 0.000 1.118 375 A CA -0.422 51.662 52.037 0.078 0.000 0.783 375 A CB 1.889 20.933 19.000 0.073 0.000 1.236 375 A HN 0.652 nan 8.150 nan 0.000 0.457 376 T N 1.263 115.886 114.554 0.117 0.000 2.982 376 T HA 0.612 4.978 4.350 0.027 0.000 0.321 376 T C -1.771 173.003 174.700 0.123 0.000 1.229 376 T CA -0.269 61.917 62.100 0.144 0.000 1.044 376 T CB 0.513 69.505 68.868 0.207 0.000 1.184 376 T HN 0.588 nan 8.240 nan 0.000 0.477 377 L N 3.237 124.530 121.223 0.116 0.000 2.409 377 L HA 0.706 5.062 4.340 0.027 0.000 0.262 377 L C 0.354 177.279 176.870 0.091 0.000 0.992 377 L CA -0.893 54.006 54.840 0.099 0.000 0.817 377 L CB 1.872 43.994 42.059 0.105 0.000 1.350 377 L HN 0.946 nan 8.230 nan 0.000 0.411 378 C N 0.654 119.998 119.300 0.073 0.000 2.422 378 C HA 0.853 5.330 4.460 0.027 0.000 0.364 378 C C -0.012 175.029 174.990 0.084 0.000 1.251 378 C CA -0.915 58.145 59.018 0.069 0.000 2.441 378 C CB 0.095 27.866 27.740 0.051 0.000 2.393 378 C HN 0.649 nan 8.230 nan 0.000 0.606 379 I N 1.377 121.998 120.570 0.086 0.000 2.607 379 I HA 0.487 4.673 4.170 0.027 0.000 0.290 379 I C 0.850 177.025 176.117 0.097 0.000 1.129 379 I CA -0.318 61.039 61.300 0.095 0.000 1.042 379 I CB 1.615 39.672 38.000 0.095 0.000 1.242 379 I HN 1.051 nan 8.210 nan 0.000 0.421 380 G N 2.658 111.516 108.800 0.097 0.000 2.484 380 G HA2 0.370 4.346 3.960 0.027 0.000 0.235 380 G HA3 0.370 4.346 3.960 0.027 0.000 0.235 380 G C 0.996 175.970 174.900 0.123 0.000 1.282 380 G CA 0.581 45.739 45.100 0.096 0.000 0.857 380 G HN 1.277 nan 8.290 nan 0.000 0.571 381 G N -0.298 108.602 108.800 0.167 0.000 2.162 381 G HA2 0.239 4.216 3.960 0.027 0.000 0.260 381 G HA3 0.239 4.216 3.960 0.027 0.000 0.260 381 G C 1.183 176.204 174.900 0.202 0.000 0.976 381 G CA 0.925 46.191 45.100 0.276 0.000 0.655 381 G HN 2.757 nan 8.290 nan 0.000 0.533 382 G N -1.308 107.573 108.800 0.135 0.000 2.638 382 G HA2 0.126 4.103 3.960 0.027 0.000 0.269 382 G HA3 0.126 4.103 3.960 0.027 0.000 0.269 382 G C -0.156 174.790 174.900 0.075 0.000 1.141 382 G CA 0.769 45.923 45.100 0.091 0.000 1.081 382 G HN 1.253 nan 8.290 nan 0.000 0.527 383 M N -0.761 118.887 119.600 0.079 0.000 2.622 383 M HA 0.716 5.212 4.480 0.027 0.000 0.276 383 M C 0.296 176.641 176.300 0.075 0.000 1.265 383 M CA -0.338 55.008 55.300 0.075 0.000 0.850 383 M CB 2.537 35.190 32.600 0.088 0.000 1.720 383 M HN 0.709 nan 8.290 nan 0.000 0.465 384 G N 0.206 109.051 108.800 0.076 0.000 2.612 384 G HA2 0.720 4.697 3.960 0.027 0.000 0.298 384 G HA3 0.720 4.697 3.960 0.027 0.000 0.298 384 G C -2.254 172.710 174.900 0.108 0.000 1.336 384 G CA -0.635 44.515 45.100 0.084 0.000 0.953 384 G HN 0.561 nan 8.290 nan 0.000 0.482 385 V N 0.049 120.039 119.914 0.127 0.000 2.709 385 V HA 0.903 5.039 4.120 0.027 0.000 0.308 385 V C -0.496 175.698 176.094 0.167 0.000 1.062 385 V CA -0.097 62.307 62.300 0.173 0.000 0.901 385 V CB 1.531 33.467 31.823 0.190 0.000 1.003 385 V HN 1.652 nan 8.190 nan 0.000 0.425 386 A N 6.853 129.787 122.820 0.190 0.000 2.539 386 A HA 0.945 5.281 4.320 0.027 0.000 0.296 386 A C -1.091 176.616 177.584 0.205 0.000 1.073 386 A CA -0.669 51.472 52.037 0.172 0.000 0.700 386 A CB 2.106 21.194 19.000 0.147 0.000 1.296 386 A HN 1.204 nan 8.150 nan 0.000 0.405 387 M N 1.459 121.162 119.600 0.172 0.000 2.326 387 M HA 0.537 5.033 4.480 0.027 0.000 0.292 387 M C -1.868 174.501 176.300 0.115 0.000 1.081 387 M CA -0.248 55.151 55.300 0.165 0.000 0.919 387 M CB 1.616 34.304 32.600 0.148 0.000 1.634 387 M HN 0.700 nan 8.290 nan 0.000 0.451 388 C N 5.224 124.555 119.300 0.051 0.000 2.319 388 C HA 0.724 5.200 4.460 0.027 0.000 0.335 388 C C -0.450 174.567 174.990 0.046 0.000 1.274 388 C CA -0.758 58.272 59.018 0.019 0.000 1.806 388 C CB 0.529 28.071 27.740 -0.330 0.000 2.329 388 C HN 0.623 nan 8.230 nan 0.000 0.524 389 I N 2.808 123.494 120.570 0.195 0.000 2.498 389 I HA 0.478 4.665 4.170 0.027 0.000 0.290 389 I C -0.098 176.208 176.117 0.315 0.000 1.032 389 I CA -0.341 61.063 61.300 0.173 0.000 1.073 389 I CB 1.553 39.617 38.000 0.107 0.000 1.251 389 I HN 0.726 nan 8.210 nan 0.000 0.426 390 E N 3.115 123.470 120.200 0.259 0.000 2.212 390 E HA 0.448 4.814 4.350 0.027 0.000 0.268 390 E C -0.399 176.270 176.600 0.114 0.000 0.902 390 E CA -0.501 56.047 56.400 0.247 0.000 0.779 390 E CB 1.747 31.642 29.700 0.326 0.000 1.172 390 E HN 0.669 nan 8.360 nan 0.000 0.409 391 S N 3.574 119.314 115.700 0.066 0.000 2.576 391 S HA 0.295 4.781 4.470 0.027 0.000 0.276 391 S C 0.033 174.651 174.600 0.031 0.000 1.339 391 S CA -0.578 57.638 58.200 0.028 0.000 1.039 391 S CB 0.586 63.789 63.200 0.005 0.000 0.902 391 S HN 0.480 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.234 121.223 0.019 0.000 2.949 392 L HA 0.000 4.356 4.340 0.027 0.000 0.249 392 L CA 0.000 54.851 54.840 0.018 0.000 0.813 392 L CB 0.000 42.069 42.059 0.017 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502