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 3dfy_1_F DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEKPXXX XXXXXSESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLKEEVFRGK FIQDGPRMRV K 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.295 176.300 -0.008 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 I N 2.746 123.312 120.570 -0.006 0.000 2.598 4 I HA -0.054 4.111 4.170 -0.009 0.000 0.284 4 I C 1.669 177.779 176.117 -0.012 0.000 1.140 4 I CA 0.134 61.427 61.300 -0.012 0.000 1.420 4 I CB 0.872 38.868 38.000 -0.007 0.000 1.387 4 I HN 0.545 nan 8.210 nan 0.000 0.553 5 V N 1.709 121.613 119.914 -0.016 0.000 3.570 5 V HA 0.339 4.454 4.120 -0.009 0.000 0.257 5 V C 0.332 176.417 176.094 -0.015 0.000 1.272 5 V CA 0.229 62.521 62.300 -0.013 0.000 1.079 5 V CB 0.019 31.835 31.823 -0.011 0.000 0.829 5 V HN 0.842 nan 8.190 nan 0.000 0.454 6 N N -1.043 117.644 118.700 -0.021 0.000 2.484 6 N HA 0.626 5.361 4.740 -0.009 0.000 0.269 6 N C -1.813 173.678 175.510 -0.031 0.000 1.237 6 N CA -0.262 52.775 53.050 -0.022 0.000 0.838 6 N CB 2.678 41.154 38.487 -0.019 0.000 1.593 6 N HN 0.002 nan 8.380 nan 0.000 0.485 7 V N 1.762 121.661 119.914 -0.025 0.000 2.686 7 V HA 0.545 4.660 4.120 -0.009 0.000 0.306 7 V C -0.773 175.309 176.094 -0.019 0.000 1.065 7 V CA -0.775 61.508 62.300 -0.028 0.000 0.894 7 V CB 1.776 33.586 31.823 -0.022 0.000 1.004 7 V HN 0.661 nan 8.190 nan 0.000 0.424 8 K N 3.869 124.261 120.400 -0.013 0.000 2.427 8 K HA 0.743 5.058 4.320 -0.009 0.000 0.252 8 K C -2.154 174.458 176.600 0.019 0.000 0.931 8 K CA -0.753 55.538 56.287 0.005 0.000 0.793 8 K CB 2.127 34.638 32.500 0.018 0.000 1.211 8 K HN 0.486 nan 8.250 nan 0.000 0.426 9 L N 2.142 123.374 121.223 0.016 0.000 2.322 9 L HA 0.450 4.785 4.340 -0.009 0.000 0.281 9 L C -0.793 176.095 176.870 0.029 0.000 1.014 9 L CA -0.100 54.755 54.840 0.024 0.000 0.815 9 L CB 1.942 44.003 42.059 0.005 0.000 1.247 9 L HN 0.580 nan 8.230 nan 0.000 0.421 10 S N 3.051 118.777 115.700 0.044 0.000 2.571 10 S HA 0.579 5.043 4.470 -0.009 0.000 0.284 10 S C -0.977 173.644 174.600 0.034 0.000 1.128 10 S CA -0.597 57.625 58.200 0.036 0.000 0.970 10 S CB 1.890 65.116 63.200 0.044 0.000 1.039 10 S HN 0.452 nan 8.310 nan 0.000 0.485 11 L N 3.260 124.494 121.223 0.017 0.000 2.416 11 L HA 0.487 4.822 4.340 -0.009 0.000 0.272 11 L C -0.542 176.319 176.870 -0.015 0.000 1.161 11 L CA 0.855 55.702 54.840 0.011 0.000 0.845 11 L CB 0.013 42.072 42.059 -0.000 0.000 1.119 11 L HN 0.606 nan 8.230 nan 0.000 0.464 12 K N 5.356 125.746 120.400 -0.018 0.000 2.565 12 K HA 0.479 4.794 4.320 -0.009 0.000 0.249 12 K C -1.113 175.344 176.600 -0.238 0.000 0.958 12 K CA -0.652 55.556 56.287 -0.132 0.000 0.806 12 K CB 1.858 34.324 32.500 -0.056 0.000 1.194 12 K HN 0.590 nan 8.250 nan 0.000 0.434 13 R N 2.045 122.315 120.500 -0.382 0.000 2.486 13 R HA 0.459 4.794 4.340 -0.009 0.000 0.286 13 R C -0.921 174.991 176.300 -0.647 0.000 0.999 13 R CA -0.704 55.206 56.100 -0.316 0.000 0.993 13 R CB 0.830 31.038 30.300 -0.154 0.000 1.084 13 R HN 0.434 nan 8.270 nan 0.000 0.487 14 Y N 0.206 120.507 120.300 0.001 0.000 2.421 14 Y HA 0.211 4.756 4.550 -0.009 0.000 0.339 14 Y C -0.077 175.810 175.900 -0.021 0.000 0.996 14 Y CA -1.026 57.053 58.100 -0.034 0.000 1.046 14 Y CB 1.934 40.344 38.460 -0.082 0.000 1.226 14 Y HN 0.354 nan 8.280 nan 0.000 0.445 15 E N 2.383 122.647 120.200 0.108 0.000 2.283 15 E HA 0.165 4.509 4.350 -0.009 0.000 0.278 15 E C -0.833 175.813 176.600 0.077 0.000 1.027 15 E CA -0.282 56.187 56.400 0.115 0.000 0.843 15 E CB 1.389 31.137 29.700 0.081 0.000 1.062 15 E HN 0.588 nan 8.360 nan 0.000 0.401 16 Y N 1.032 121.366 120.300 0.057 0.000 2.455 16 Y HA -0.015 4.530 4.550 -0.008 0.000 0.398 16 Y C 1.801 177.719 175.900 0.030 0.000 1.386 16 Y CA 0.126 58.251 58.100 0.042 0.000 1.816 16 Y CB 0.419 38.897 38.460 0.029 0.000 1.740 16 Y HN 0.496 nan 8.280 nan 0.000 0.612 17 E N -0.504 119.831 120.200 0.225 0.000 2.391 17 E HA 0.181 4.526 4.350 -0.009 0.000 0.206 17 E C -0.967 175.695 176.600 0.103 0.000 0.851 17 E CA 0.501 56.973 56.400 0.119 0.000 1.059 17 E CB 0.601 30.349 29.700 0.079 0.000 1.065 17 E HN 0.226 nan 8.360 nan 0.000 0.512 18 K N 1.113 121.586 120.400 0.121 0.000 2.501 18 K HA 0.423 4.737 4.320 -0.009 0.000 0.252 18 K C -2.525 174.079 176.600 0.008 0.000 0.934 18 K CA -1.910 54.410 56.287 0.055 0.000 0.797 18 K CB 1.131 33.654 32.500 0.037 0.000 1.270 18 K HN -0.050 nan 8.250 nan 0.000 0.431 29 E N 0.412 120.743 120.200 0.219 0.000 2.390 29 E HA 0.654 4.999 4.350 -0.009 0.000 0.277 29 E C -1.935 174.903 176.600 0.396 0.000 0.939 29 E CA -0.465 56.136 56.400 0.335 0.000 0.769 29 E CB 2.269 32.059 29.700 0.150 0.000 1.251 29 E HN 0.259 nan 8.360 nan 0.000 0.450 30 S N 2.412 118.327 115.700 0.358 0.000 2.707 30 S HA 0.453 4.918 4.470 -0.009 0.000 0.312 30 S C -1.084 173.647 174.600 0.217 0.000 1.116 30 S CA -0.677 57.707 58.200 0.307 0.000 1.078 30 S CB 0.494 63.857 63.200 0.271 0.000 0.997 30 S HN 0.417 nan 8.310 nan 0.000 0.477 31 R N 4.106 124.697 120.500 0.152 0.000 2.233 31 R HA 0.406 4.741 4.340 -0.009 0.000 0.334 31 R C -0.522 175.849 176.300 0.118 0.000 1.037 31 R CA -0.632 55.532 56.100 0.106 0.000 0.920 31 R CB 0.537 30.874 30.300 0.061 0.000 1.137 31 R HN 0.558 nan 8.270 nan 0.000 0.492 32 N N 1.154 119.946 118.700 0.153 0.000 2.483 32 N HA 0.380 5.114 4.740 -0.009 0.000 0.285 32 N C -0.739 174.837 175.510 0.110 0.000 1.210 32 N CA -0.692 52.442 53.050 0.139 0.000 0.931 32 N CB 1.936 40.529 38.487 0.176 0.000 1.220 32 N HN 0.079 nan 8.380 nan 0.000 0.542 33 V N 0.488 120.458 119.914 0.094 0.000 2.378 33 V HA 0.229 4.344 4.120 -0.009 0.000 0.288 33 V C 0.123 176.268 176.094 0.085 0.000 1.016 33 V CA -0.725 61.621 62.300 0.077 0.000 0.840 33 V CB 1.288 33.150 31.823 0.064 0.000 0.994 33 V HN 0.607 nan 8.190 nan 0.000 0.431 34 E N 3.771 124.027 120.200 0.094 0.000 2.249 34 E HA 0.541 4.886 4.350 -0.009 0.000 0.280 34 E C -1.271 175.398 176.600 0.115 0.000 1.016 34 E CA -0.433 56.037 56.400 0.116 0.000 0.830 34 E CB 1.722 31.501 29.700 0.131 0.000 1.081 34 E HN 0.476 nan 8.360 nan 0.000 0.395 35 V N 4.637 124.629 119.914 0.131 0.000 2.417 35 V HA 0.266 4.381 4.120 -0.009 0.000 0.291 35 V C -0.295 175.855 176.094 0.093 0.000 1.024 35 V CA -0.522 61.835 62.300 0.095 0.000 0.861 35 V CB 1.406 33.272 31.823 0.071 0.000 0.985 35 V HN 0.727 nan 8.190 nan 0.000 0.436 36 E N 5.163 125.372 120.200 0.015 0.000 2.176 36 E HA 0.611 4.956 4.350 -0.009 0.000 0.267 36 E C -1.510 174.976 176.600 -0.191 0.000 0.893 36 E CA -0.601 55.687 56.400 -0.187 0.000 0.761 36 E CB 1.699 31.368 29.700 -0.053 0.000 1.133 36 E HN 0.637 nan 8.360 nan 0.000 0.409 37 I N 4.206 124.605 120.570 -0.285 0.000 2.474 37 I HA 0.353 4.517 4.170 -0.009 0.000 0.294 37 I C -0.795 175.209 176.117 -0.189 0.000 1.005 37 I CA -1.104 60.094 61.300 -0.169 0.000 1.113 37 I CB 2.024 39.955 38.000 -0.115 0.000 1.289 37 I HN 0.319 nan 8.210 nan 0.000 0.436 38 V N 6.689 126.536 119.914 -0.112 0.000 2.540 38 V HA 0.437 4.552 4.120 -0.009 0.000 0.302 38 V C -0.274 175.788 176.094 -0.053 0.000 1.035 38 V CA -0.649 61.600 62.300 -0.084 0.000 0.873 38 V CB 1.881 33.670 31.823 -0.055 0.000 0.992 38 V HN 0.365 nan 8.190 nan 0.000 0.428 39 L N 3.313 124.510 121.223 -0.044 0.000 2.358 39 L HA 0.464 4.799 4.340 -0.009 0.000 0.268 39 L C 1.743 178.602 176.870 -0.018 0.000 1.032 39 L CA -0.060 54.764 54.840 -0.028 0.000 0.805 39 L CB 1.116 43.159 42.059 -0.026 0.000 1.253 39 L HN 0.839 nan 8.230 nan 0.000 0.452 40 E N -0.394 119.798 120.200 -0.012 0.000 2.160 40 E HA -0.228 4.116 4.350 -0.009 0.000 0.195 40 E C 1.428 178.024 176.600 -0.006 0.000 0.991 40 E CA 1.528 57.924 56.400 -0.008 0.000 0.810 40 E CB -0.169 29.527 29.700 -0.006 0.000 0.742 40 E HN 0.661 nan 8.360 nan 0.000 0.466 41 S N 0.019 115.715 115.700 -0.007 0.000 2.474 41 S HA 0.078 4.543 4.470 -0.009 0.000 0.235 41 S C 1.787 176.386 174.600 -0.002 0.000 0.997 41 S CA 0.840 59.038 58.200 -0.004 0.000 0.949 41 S CB -0.123 63.074 63.200 -0.005 0.000 0.766 41 S HN 0.663 nan 8.310 nan 0.000 0.517 42 G N -0.116 108.682 108.800 -0.005 0.000 2.213 42 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.226 42 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.226 42 G C 0.095 174.995 174.900 0.000 0.000 0.992 42 G CA -0.094 45.007 45.100 0.000 0.000 0.632 42 G HN 0.647 nan 8.290 nan 0.000 0.511 43 V N 1.449 121.359 119.914 -0.006 0.000 2.843 43 V HA 0.427 4.542 4.120 -0.009 0.000 0.305 43 V C 0.594 176.666 176.094 -0.036 0.000 1.065 43 V CA 0.516 62.811 62.300 -0.008 0.000 1.116 43 V CB 1.374 33.189 31.823 -0.013 0.000 0.968 43 V HN 0.353 nan 8.190 nan 0.000 0.487 44 K N 2.793 123.169 120.400 -0.039 0.000 2.397 44 K HA 0.646 4.961 4.320 -0.009 0.000 0.253 44 K C -0.070 176.392 176.600 -0.229 0.000 0.932 44 K CA -0.436 55.755 56.287 -0.159 0.000 0.795 44 K CB 2.183 34.605 32.500 -0.129 0.000 1.159 44 K HN 0.850 nan 8.250 nan 0.000 0.424 45 G N 1.872 110.456 108.800 -0.360 0.000 2.420 45 G HA2 0.559 4.513 3.960 -0.009 0.000 0.331 45 G HA3 0.559 4.513 3.960 -0.009 0.000 0.331 45 G C -1.482 173.146 174.900 -0.453 0.000 1.168 45 G CA -0.339 44.608 45.100 -0.256 0.000 0.936 45 G HN 0.400 nan 8.290 nan 0.000 0.479 46 Y N -0.177 120.170 120.300 0.078 0.000 2.425 46 Y HA 0.677 5.222 4.550 -0.009 0.000 0.344 46 Y C 0.685 176.702 175.900 0.194 0.000 0.969 46 Y CA -0.470 57.694 58.100 0.107 0.000 1.052 46 Y CB 2.884 41.392 38.460 0.081 0.000 1.215 46 Y HN 0.819 nan 8.280 nan 0.000 0.451 47 G N 1.034 110.010 108.800 0.294 0.000 2.642 47 G HA2 0.615 4.570 3.960 -0.009 0.000 0.293 47 G HA3 0.615 4.570 3.960 -0.009 0.000 0.293 47 G C -1.946 173.040 174.900 0.144 0.000 1.341 47 G CA -0.818 44.425 45.100 0.239 0.000 0.916 47 G HN 0.503 nan 8.290 nan 0.000 0.474 48 E N -0.299 119.942 120.200 0.068 0.000 2.263 48 E HA 0.573 4.917 4.350 -0.009 0.000 0.268 48 E C -0.804 175.812 176.600 0.026 0.000 0.884 48 E CA -0.929 55.499 56.400 0.047 0.000 0.766 48 E CB 1.887 31.593 29.700 0.010 0.000 1.196 48 E HN 0.695 nan 8.360 nan 0.000 0.416 49 A N 3.222 126.071 122.820 0.049 0.000 2.260 49 A HA 0.412 4.726 4.320 -0.009 0.000 0.314 49 A C -0.403 177.213 177.584 0.053 0.000 1.257 49 A CA -0.482 51.583 52.037 0.047 0.000 0.871 49 A CB 1.343 20.381 19.000 0.064 0.000 1.166 49 A HN 0.347 nan 8.150 nan 0.000 0.522 50 S N 5.190 120.912 115.700 0.037 0.000 2.475 50 S HA 0.482 4.947 4.470 -0.009 0.000 0.249 50 S C -2.325 172.308 174.600 0.055 0.000 1.298 50 S CA -1.590 56.640 58.200 0.049 0.000 1.125 50 S CB 0.212 63.428 63.200 0.027 0.000 1.054 50 S HN 0.650 nan 8.310 nan 0.000 0.484 51 P HA 0.142 nan 4.420 nan 0.000 0.270 51 P C -0.694 176.656 177.300 0.083 0.000 1.223 51 P CA -0.176 62.973 63.100 0.082 0.000 0.785 51 P CB 0.908 32.667 31.700 0.099 0.000 0.923 52 S N 1.287 117.038 115.700 0.085 0.000 2.736 52 S HA 0.295 4.760 4.470 -0.009 0.000 0.285 52 S C 0.195 174.871 174.600 0.125 0.000 1.163 52 S CA -0.641 57.614 58.200 0.091 0.000 1.025 52 S CB -0.007 63.219 63.200 0.045 0.000 1.030 52 S HN 0.319 nan 8.310 nan 0.000 0.486 53 F N 5.643 125.587 119.950 -0.010 0.000 2.163 53 F HA 0.171 4.693 4.527 -0.007 0.000 0.297 53 F C 2.293 178.079 175.800 -0.023 0.000 1.094 53 F CA 1.611 59.599 58.000 -0.019 0.000 1.290 53 F CB -0.185 38.806 39.000 -0.015 0.000 1.017 53 F HN 0.718 nan 8.300 nan 0.000 0.483 54 R N -0.169 120.300 120.500 -0.050 0.000 2.081 54 R HA -0.107 4.228 4.340 -0.009 0.000 0.235 54 R C 1.846 178.061 176.300 -0.142 0.000 1.131 54 R CA 2.054 58.068 56.100 -0.143 0.000 0.960 54 R CB -0.434 29.841 30.300 -0.041 0.000 0.856 54 R HN 0.295 nan 8.270 nan 0.000 0.436 55 V N 0.934 120.800 119.914 -0.080 0.000 2.492 55 V HA -0.040 4.075 4.120 -0.009 0.000 0.241 55 V C 1.354 177.408 176.094 -0.067 0.000 1.041 55 V CA 1.345 63.605 62.300 -0.065 0.000 1.057 55 V CB -0.210 31.593 31.823 -0.033 0.000 0.711 55 V HN 0.364 nan 8.190 nan 0.000 0.468 56 N N -0.195 118.473 118.700 -0.053 0.000 2.282 56 N HA 0.148 4.883 4.740 -0.009 0.000 0.185 56 N C 1.553 177.014 175.510 -0.081 0.000 1.099 56 N CA 1.011 54.034 53.050 -0.045 0.000 0.878 56 N CB 1.134 39.616 38.487 -0.009 0.000 0.993 56 N HN 0.530 nan 8.380 nan 0.000 0.481 57 G N 1.250 109.970 108.800 -0.134 0.000 2.148 57 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.254 57 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.254 57 G C -0.171 174.767 174.900 0.064 0.000 0.981 57 G CA 0.154 45.143 45.100 -0.184 0.000 0.670 57 G HN 0.408 nan 8.290 nan 0.000 0.528 58 E N -0.138 120.124 120.200 0.102 0.000 2.349 58 E HA 0.665 5.010 4.350 -0.009 0.000 0.262 58 E C 0.527 177.259 176.600 0.220 0.000 1.088 58 E CA -0.412 56.052 56.400 0.108 0.000 0.899 58 E CB 0.804 30.542 29.700 0.064 0.000 1.044 58 E HN 0.335 nan 8.360 nan 0.000 0.420 59 R N 1.053 121.624 120.500 0.118 0.000 2.574 59 R HA 0.146 4.481 4.340 -0.009 0.000 0.288 59 R C 0.466 176.805 176.300 0.066 0.000 1.004 59 R CA -0.439 55.684 56.100 0.039 0.000 0.895 59 R CB 1.811 32.076 30.300 -0.059 0.000 1.191 59 R HN 0.387 nan 8.270 nan 0.000 0.444 60 V N 2.990 122.933 119.914 0.048 0.000 2.380 60 V HA -0.299 3.816 4.120 -0.009 0.000 0.251 60 V C 1.224 177.351 176.094 0.055 0.000 1.063 60 V CA 2.344 64.680 62.300 0.061 0.000 1.055 60 V CB -0.044 31.807 31.823 0.046 0.000 0.657 60 V HN 0.755 nan 8.190 nan 0.000 0.455 61 E N 1.027 121.245 120.200 0.031 0.000 2.153 61 E HA -0.086 4.259 4.350 -0.009 0.000 0.194 61 E C 2.240 178.874 176.600 0.057 0.000 0.988 61 E CA 1.474 57.890 56.400 0.028 0.000 0.811 61 E CB -0.703 28.999 29.700 0.004 0.000 0.746 61 E HN 0.703 nan 8.360 nan 0.000 0.466 62 A N 0.587 123.466 122.820 0.098 0.000 1.898 62 A HA -0.111 4.204 4.320 -0.009 0.000 0.216 62 A C 2.043 179.767 177.584 0.233 0.000 1.181 62 A CA 0.990 53.139 52.037 0.187 0.000 0.620 62 A CB -0.516 18.626 19.000 0.236 0.000 0.819 62 A HN 0.151 nan 8.150 nan 0.000 0.442 63 L N -0.289 121.067 121.223 0.221 0.000 1.994 63 L HA -0.151 4.184 4.340 -0.009 0.000 0.208 63 L C 2.505 179.378 176.870 0.004 0.000 1.071 63 L CA 1.521 56.441 54.840 0.134 0.000 0.745 63 L CB -0.778 41.370 42.059 0.149 0.000 0.892 63 L HN 0.361 nan 8.230 nan 0.000 0.431 64 L N -0.965 120.274 121.223 0.028 0.000 2.079 64 L HA -0.251 4.084 4.340 -0.009 0.000 0.210 64 L C 2.574 179.433 176.870 -0.018 0.000 1.081 64 L CA 1.229 56.071 54.840 0.003 0.000 0.752 64 L CB -0.799 41.268 42.059 0.014 0.000 0.896 64 L HN 0.311 nan 8.230 nan 0.000 0.433 65 A N 0.458 123.272 122.820 -0.010 0.000 2.067 65 A HA -0.095 4.220 4.320 -0.009 0.000 0.219 65 A C 1.917 179.462 177.584 -0.065 0.000 1.158 65 A CA 1.236 53.260 52.037 -0.021 0.000 0.661 65 A CB -0.677 18.330 19.000 0.010 0.000 0.801 65 A HN 0.608 nan 8.150 nan 0.000 0.452 66 I N -3.317 117.171 120.570 -0.137 0.000 3.884 66 I HA 0.258 4.423 4.170 -0.009 0.000 0.330 66 I C 1.215 177.232 176.117 -0.166 0.000 1.451 66 I CA 0.402 61.579 61.300 -0.204 0.000 1.165 66 I CB -0.075 37.662 38.000 -0.438 0.000 1.097 66 I HN 0.343 nan 8.210 nan 0.000 0.404 67 E N 2.144 122.281 120.200 -0.104 0.000 2.058 67 E HA -0.267 4.078 4.350 -0.009 0.000 0.194 67 E C 1.449 178.011 176.600 -0.064 0.000 0.997 67 E CA 1.948 58.303 56.400 -0.074 0.000 0.801 67 E CB 0.083 29.757 29.700 -0.043 0.000 0.746 67 E HN 0.616 nan 8.360 nan 0.000 0.450 68 N N 0.491 119.158 118.700 -0.055 0.000 2.166 68 N HA -0.167 4.568 4.740 -0.009 0.000 0.186 68 N C 1.714 177.194 175.510 -0.050 0.000 1.019 68 N CA 1.304 54.328 53.050 -0.043 0.000 0.856 68 N CB -0.482 37.985 38.487 -0.034 0.000 0.993 68 N HN 0.277 nan 8.380 nan 0.000 0.426 69 A N 0.962 123.739 122.820 -0.072 0.000 1.877 69 A HA -0.094 4.220 4.320 -0.009 0.000 0.216 69 A C 2.559 180.100 177.584 -0.072 0.000 1.186 69 A CA 1.440 53.431 52.037 -0.076 0.000 0.620 69 A CB -0.831 18.103 19.000 -0.111 0.000 0.822 69 A HN 0.107 nan 8.150 nan 0.000 0.443 70 V N 0.296 120.156 119.914 -0.090 0.000 2.343 70 V HA -0.272 3.843 4.120 -0.009 0.000 0.247 70 V C 2.660 178.732 176.094 -0.037 0.000 1.051 70 V CA 2.283 64.542 62.300 -0.068 0.000 1.036 70 V CB -0.879 30.897 31.823 -0.078 0.000 0.654 70 V HN 0.699 nan 8.190 nan 0.000 0.451 71 R N 0.028 120.506 120.500 -0.036 0.000 2.096 71 R HA -0.232 4.103 4.340 -0.009 0.000 0.240 71 R C 2.377 178.666 176.300 -0.017 0.000 1.139 71 R CA 1.997 58.083 56.100 -0.023 0.000 0.952 71 R CB -0.335 29.951 30.300 -0.023 0.000 0.854 71 R HN 0.436 nan 8.270 nan 0.000 0.436 72 E N 0.582 120.770 120.200 -0.020 0.000 2.110 72 E HA -0.181 4.163 4.350 -0.009 0.000 0.193 72 E C 2.021 178.617 176.600 -0.007 0.000 0.988 72 E CA 1.464 57.855 56.400 -0.013 0.000 0.804 72 E CB -0.118 29.573 29.700 -0.017 0.000 0.745 72 E HN 0.456 nan 8.360 nan 0.000 0.458 73 M N -0.135 119.460 119.600 -0.009 0.000 2.159 73 M HA -0.122 4.352 4.480 -0.009 0.000 0.263 73 M C 2.289 178.598 176.300 0.015 0.000 1.063 73 M CA 1.363 56.665 55.300 0.004 0.000 1.110 73 M CB -0.137 32.464 32.600 0.002 0.000 1.374 73 M HN 0.157 nan 8.290 nan 0.000 0.411 74 I N -4.595 115.983 120.570 0.013 0.000 4.181 74 I HA 0.212 4.377 4.170 -0.009 0.000 0.331 74 I C 0.127 176.252 176.117 0.013 0.000 1.312 74 I CA -0.257 61.057 61.300 0.022 0.000 1.146 74 I CB -0.099 37.922 38.000 0.034 0.000 1.074 74 I HN -0.188 nan 8.210 nan 0.000 0.402 75 T N 2.839 117.395 114.554 0.004 0.000 2.934 75 T HA 0.331 4.676 4.350 -0.009 0.000 0.306 75 T C 1.222 175.923 174.700 0.002 0.000 1.042 75 T CA 1.284 63.383 62.100 -0.000 0.000 1.145 75 T CB 0.837 69.702 68.868 -0.005 0.000 0.982 75 T HN 0.760 nan 8.240 nan 0.000 0.544 76 G N 2.775 111.575 108.800 0.000 0.000 2.217 76 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.246 76 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.246 76 G C 0.190 175.091 174.900 0.002 0.000 0.990 76 G CA -0.336 44.764 45.100 0.000 0.000 0.627 76 G HN 0.719 nan 8.290 nan 0.000 0.522 77 I N 1.599 122.173 120.570 0.006 0.000 2.396 77 I HA 0.289 4.454 4.170 -0.009 0.000 0.292 77 I C 0.024 176.146 176.117 0.008 0.000 0.999 77 I CA -0.759 60.546 61.300 0.008 0.000 1.310 77 I CB 1.150 39.160 38.000 0.018 0.000 1.404 77 I HN 0.003 nan 8.210 nan 0.000 0.496 78 D N 4.660 125.061 120.400 0.003 0.000 2.351 78 D HA 0.045 4.680 4.640 -0.009 0.000 0.251 78 D C 1.120 177.428 176.300 0.014 0.000 1.137 78 D CA -0.195 53.807 54.000 0.003 0.000 0.879 78 D CB 1.900 42.699 40.800 -0.003 0.000 1.181 78 D HN 0.411 nan 8.370 nan 0.000 0.448 79 V N 3.253 123.180 119.914 0.021 0.000 2.913 79 V HA -0.184 3.931 4.120 -0.009 0.000 0.260 79 V C 2.025 178.167 176.094 0.079 0.000 1.098 79 V CA 1.593 63.920 62.300 0.045 0.000 1.121 79 V CB -0.859 30.975 31.823 0.019 0.000 0.714 79 V HN 0.633 nan 8.190 nan 0.000 0.487 80 R N 0.923 121.451 120.500 0.047 0.000 2.280 80 R HA 0.052 4.387 4.340 -0.009 0.000 0.207 80 R C 0.808 177.113 176.300 0.009 0.000 1.043 80 R CA 1.289 57.426 56.100 0.060 0.000 1.006 80 R CB -0.616 29.698 30.300 0.022 0.000 0.885 80 R HN 0.540 nan 8.270 nan 0.000 0.467 81 N N 1.367 120.046 118.700 -0.034 0.000 2.546 81 N HA 0.001 4.736 4.740 -0.009 0.000 0.286 81 N C 0.069 175.475 175.510 -0.173 0.000 1.259 81 N CA -0.242 52.727 53.050 -0.136 0.000 0.939 81 N CB 0.452 38.890 38.487 -0.081 0.000 1.243 81 N HN 0.431 nan 8.380 nan 0.000 0.511 82 Y N -0.190 120.011 120.300 -0.166 0.000 2.315 82 Y HA -0.090 4.454 4.550 -0.009 0.000 0.288 82 Y C 2.061 177.728 175.900 -0.389 0.000 1.154 82 Y CA 1.014 58.956 58.100 -0.264 0.000 1.229 82 Y CB -0.518 37.711 38.460 -0.385 0.000 0.980 82 Y HN 0.104 nan 8.280 nan 0.000 0.540 83 A N 1.255 123.573 122.820 -0.835 0.000 2.019 83 A HA -0.148 4.167 4.320 -0.009 0.000 0.219 83 A C 2.310 179.814 177.584 -0.133 0.000 1.164 83 A CA 1.498 53.230 52.037 -0.508 0.000 0.644 83 A CB -0.604 18.096 19.000 -0.500 0.000 0.805 83 A HN 0.583 nan 8.150 nan 0.000 0.449 84 R N -0.724 119.710 120.500 -0.111 0.000 2.073 84 R HA 0.081 4.416 4.340 -0.009 0.000 0.229 84 R C 1.902 178.248 176.300 0.078 0.000 1.120 84 R CA 1.354 57.449 56.100 -0.008 0.000 0.967 84 R CB -0.373 29.914 30.300 -0.023 0.000 0.862 84 R HN 0.541 nan 8.270 nan 0.000 0.436 85 I N 0.095 120.733 120.570 0.113 0.000 2.252 85 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 85 I C 1.739 178.059 176.117 0.339 0.000 1.102 85 I CA 1.106 62.528 61.300 0.203 0.000 1.385 85 I CB -0.174 37.965 38.000 0.231 0.000 1.064 85 I HN 0.037 nan 8.210 nan 0.000 0.414 86 F N 1.112 121.117 119.950 0.092 0.000 2.134 86 F HA -0.219 4.303 4.527 -0.008 0.000 0.299 86 F C 2.609 178.461 175.800 0.086 0.000 1.097 86 F CA 1.537 59.602 58.000 0.107 0.000 1.264 86 F CB -0.882 38.201 39.000 0.138 0.000 1.001 86 F HN 0.157 nan 8.300 nan 0.000 0.479 87 E N 0.380 120.740 120.200 0.267 0.000 2.072 87 E HA -0.183 4.162 4.350 -0.009 0.000 0.191 87 E C 2.342 179.026 176.600 0.141 0.000 0.985 87 E CA 1.239 57.741 56.400 0.171 0.000 0.801 87 E CB -0.208 29.562 29.700 0.117 0.000 0.750 87 E HN 0.369 nan 8.360 nan 0.000 0.452 88 I N 1.025 121.672 120.570 0.128 0.000 2.226 88 I HA -0.247 3.918 4.170 -0.009 0.000 0.245 88 I C 2.619 178.796 176.117 0.100 0.000 1.100 88 I CA 1.676 63.035 61.300 0.100 0.000 1.374 88 I CB -0.466 37.582 38.000 0.081 0.000 1.057 88 I HN 0.277 nan 8.210 nan 0.000 0.413 89 T N -2.898 111.722 114.554 0.109 0.000 3.035 89 T HA -0.100 4.245 4.350 -0.009 0.000 0.268 89 T C 1.382 176.138 174.700 0.094 0.000 1.109 89 T CA 0.782 62.931 62.100 0.081 0.000 1.119 89 T CB -0.358 68.546 68.868 0.060 0.000 0.900 89 T HN 0.190 nan 8.240 nan 0.000 0.503 90 D N 1.572 122.045 120.400 0.121 0.000 2.310 90 D HA 0.002 4.637 4.640 -0.009 0.000 0.212 90 D C 2.170 178.606 176.300 0.226 0.000 0.965 90 D CA 0.467 54.560 54.000 0.154 0.000 0.879 90 D CB -0.173 40.722 40.800 0.160 0.000 0.921 90 D HN 0.470 nan 8.370 nan 0.000 0.510 91 R N -0.032 120.581 120.500 0.188 0.000 2.280 91 R HA 0.057 4.392 4.340 -0.009 0.000 0.207 91 R C 1.058 177.431 176.300 0.122 0.000 1.043 91 R CA 0.226 56.452 56.100 0.210 0.000 1.006 91 R CB 0.035 30.415 30.300 0.132 0.000 0.885 91 R HN 0.205 nan 8.270 nan 0.000 0.467 92 L N 2.081 123.373 121.223 0.115 0.000 2.968 92 L HA 0.093 4.428 4.340 -0.009 0.000 0.235 92 L C 0.943 177.896 176.870 0.138 0.000 1.323 92 L CA -0.394 54.508 54.840 0.102 0.000 1.159 92 L CB -0.360 41.759 42.059 0.100 0.000 1.523 92 L HN 0.148 nan 8.230 nan 0.000 0.468 93 F N -1.312 118.720 119.950 0.136 0.000 2.408 93 F HA 0.061 4.583 4.527 -0.008 0.000 0.300 93 F C 1.806 177.633 175.800 0.046 0.000 1.090 93 F CA 0.658 58.710 58.000 0.087 0.000 1.427 93 F CB -0.793 38.251 39.000 0.073 0.000 1.070 93 F HN 0.044 nan 8.300 nan 0.000 0.549 94 G N -0.634 107.979 108.800 -0.312 0.000 2.777 94 G HA2 0.055 4.010 3.960 -0.009 0.000 0.211 94 G HA3 0.055 4.010 3.960 -0.009 0.000 0.211 94 G C 0.166 174.747 174.900 -0.532 0.000 1.149 94 G CA -0.021 44.831 45.100 -0.414 0.000 0.785 94 G HN 0.414 nan 8.290 nan 0.000 0.536 95 F N 0.794 120.711 119.950 -0.055 0.000 2.577 95 F HA 0.301 4.823 4.527 -0.008 0.000 0.342 95 F C -1.363 174.441 175.800 0.006 0.000 1.479 95 F CA -1.971 56.020 58.000 -0.015 0.000 1.110 95 F CB 1.826 40.809 39.000 -0.028 0.000 1.306 95 F HN -0.078 nan 8.300 nan 0.000 0.554 96 P HA -0.241 nan 4.420 nan 0.000 0.217 96 P C 1.668 179.011 177.300 0.071 0.000 1.148 96 P CA 1.897 65.055 63.100 0.097 0.000 0.828 96 P CB 0.144 31.886 31.700 0.070 0.000 0.783 97 S N -0.673 115.075 115.700 0.079 0.000 2.383 97 S HA -0.122 4.343 4.470 -0.009 0.000 0.227 97 S C 2.024 176.663 174.600 0.064 0.000 1.026 97 S CA 0.844 59.078 58.200 0.058 0.000 0.981 97 S CB -1.504 61.737 63.200 0.067 0.000 0.818 97 S HN 0.016 nan 8.310 nan 0.000 0.472 98 L N 1.795 123.078 121.223 0.100 0.000 2.179 98 L HA 0.259 4.594 4.340 -0.009 0.000 0.208 98 L C 2.466 179.366 176.870 0.050 0.000 1.096 98 L CA 1.570 56.454 54.840 0.073 0.000 0.779 98 L CB -0.810 41.291 42.059 0.071 0.000 0.922 98 L HN 0.340 nan 8.230 nan 0.000 0.443 99 K N -0.618 119.818 120.400 0.060 0.000 2.063 99 K HA -0.186 4.129 4.320 -0.009 0.000 0.208 99 K C 1.980 178.572 176.600 -0.014 0.000 1.048 99 K CA 1.437 57.740 56.287 0.027 0.000 0.928 99 K CB -0.162 32.364 32.500 0.043 0.000 0.713 99 K HN 0.384 nan 8.250 nan 0.000 0.442 100 A N 1.083 123.898 122.820 -0.009 0.000 1.858 100 A HA -0.115 4.200 4.320 -0.009 0.000 0.216 100 A C 2.368 179.975 177.584 0.038 0.000 1.190 100 A CA 1.972 53.996 52.037 -0.022 0.000 0.617 100 A CB -0.986 17.992 19.000 -0.036 0.000 0.827 100 A HN 0.495 nan 8.150 nan 0.000 0.443 101 A N -0.623 122.226 122.820 0.049 0.000 1.908 101 A HA -0.044 4.271 4.320 -0.009 0.000 0.218 101 A C 2.248 179.897 177.584 0.109 0.000 1.181 101 A CA 1.990 54.080 52.037 0.089 0.000 0.627 101 A CB -0.986 18.056 19.000 0.070 0.000 0.818 101 A HN 0.432 nan 8.150 nan 0.000 0.445 102 V N -0.186 119.767 119.914 0.066 0.000 2.358 102 V HA -0.296 3.819 4.120 -0.009 0.000 0.246 102 V C 2.629 178.773 176.094 0.083 0.000 1.047 102 V CA 2.179 64.516 62.300 0.061 0.000 1.035 102 V CB -0.928 30.918 31.823 0.039 0.000 0.658 102 V HN 0.636 nan 8.190 nan 0.000 0.452 103 Q N -1.083 118.741 119.800 0.040 0.000 2.084 103 Q HA -0.207 4.128 4.340 -0.009 0.000 0.202 103 Q C 2.164 178.250 176.000 0.143 0.000 0.978 103 Q CA 2.057 57.867 55.803 0.011 0.000 0.844 103 Q CB -0.250 28.219 28.738 -0.448 0.000 0.898 103 Q HN 0.655 nan 8.270 nan 0.000 0.426 104 F N 0.981 120.946 119.950 0.025 0.000 2.163 104 F HA -0.094 4.428 4.527 -0.009 0.000 0.297 104 F C 2.172 178.003 175.800 0.053 0.000 1.094 104 F CA 1.052 59.087 58.000 0.058 0.000 1.290 104 F CB -0.277 38.745 39.000 0.037 0.000 1.017 104 F HN -0.000 nan 8.300 nan 0.000 0.483 105 A N -0.418 122.500 122.820 0.163 0.000 1.917 105 A HA -0.240 4.075 4.320 -0.009 0.000 0.219 105 A C 2.183 179.729 177.584 -0.064 0.000 1.182 105 A CA 2.461 54.534 52.037 0.061 0.000 0.633 105 A CB -1.487 17.548 19.000 0.057 0.000 0.819 105 A HN 0.437 nan 8.150 nan 0.000 0.448 106 T N 0.332 114.878 114.554 -0.012 0.000 2.746 106 T HA -0.075 4.270 4.350 -0.009 0.000 0.267 106 T C 1.748 176.386 174.700 -0.104 0.000 1.039 106 T CA 1.487 63.587 62.100 0.000 0.000 1.142 106 T CB -0.327 68.632 68.868 0.152 0.000 0.866 106 T HN 0.400 nan 8.240 nan 0.000 0.444 107 L N 0.593 121.687 121.223 -0.215 0.000 2.179 107 L HA -0.019 4.316 4.340 -0.009 0.000 0.208 107 L C 2.509 179.129 176.870 -0.416 0.000 1.096 107 L CA 1.003 55.626 54.840 -0.362 0.000 0.779 107 L CB -0.500 41.297 42.059 -0.436 0.000 0.922 107 L HN 0.202 nan 8.230 nan 0.000 0.443 108 D N 0.500 120.595 120.400 -0.507 0.000 2.097 108 D HA -0.178 4.457 4.640 -0.009 0.000 0.195 108 D C 2.168 178.364 176.300 -0.172 0.000 0.989 108 D CA 1.536 55.325 54.000 -0.351 0.000 0.827 108 D CB 0.202 40.885 40.800 -0.195 0.000 0.966 108 D HN 0.221 nan 8.370 nan 0.000 0.456 109 A N -0.015 122.719 122.820 -0.144 0.000 1.898 109 A HA -0.073 4.242 4.320 -0.009 0.000 0.216 109 A C 2.177 179.712 177.584 -0.082 0.000 1.181 109 A CA 1.364 53.344 52.037 -0.094 0.000 0.620 109 A CB -0.892 18.055 19.000 -0.088 0.000 0.819 109 A HN 0.376 nan 8.150 nan 0.000 0.442 110 L N 0.971 122.132 121.223 -0.104 0.000 2.046 110 L HA -0.147 4.187 4.340 -0.009 0.000 0.208 110 L C 2.699 179.519 176.870 -0.083 0.000 1.077 110 L CA 2.881 57.669 54.840 -0.086 0.000 0.747 110 L CB -0.718 41.271 42.059 -0.117 0.000 0.896 110 L HN 0.486 nan 8.230 nan 0.000 0.432 111 S N -1.359 114.271 115.700 -0.117 0.000 2.382 111 S HA -0.271 4.194 4.470 -0.009 0.000 0.228 111 S C 1.879 176.458 174.600 -0.035 0.000 1.027 111 S CA 1.346 59.498 58.200 -0.080 0.000 0.991 111 S CB -0.740 62.394 63.200 -0.111 0.000 0.823 111 S HN 0.687 nan 8.310 nan 0.000 0.469 112 Q N 1.010 120.788 119.800 -0.036 0.000 2.079 112 Q HA -0.048 4.286 4.340 -0.009 0.000 0.200 112 Q C 2.266 178.263 176.000 -0.005 0.000 0.974 112 Q CA 1.486 57.284 55.803 -0.008 0.000 0.840 112 Q CB -0.212 28.524 28.738 -0.002 0.000 0.898 112 Q HN 0.712 nan 8.270 nan 0.000 0.430 113 E N 0.292 120.483 120.200 -0.015 0.000 2.274 113 E HA -0.094 4.251 4.350 -0.009 0.000 0.194 113 E C 1.587 178.183 176.600 -0.005 0.000 0.996 113 E CA 0.546 56.941 56.400 -0.009 0.000 0.840 113 E CB 0.147 29.840 29.700 -0.011 0.000 0.772 113 E HN 0.355 nan 8.360 nan 0.000 0.491 114 L N -0.506 120.713 121.223 -0.008 0.000 2.567 114 L HA 0.153 4.488 4.340 -0.009 0.000 0.225 114 L C 1.221 178.093 176.870 0.003 0.000 1.119 114 L CA 0.310 55.148 54.840 -0.003 0.000 0.871 114 L CB 0.130 42.185 42.059 -0.006 0.000 1.036 114 L HN 0.220 nan 8.230 nan 0.000 0.459 115 G N 0.569 109.374 108.800 0.007 0.000 2.160 115 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.244 115 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.244 115 G C 0.208 175.124 174.900 0.026 0.000 1.022 115 G CA 0.568 45.677 45.100 0.014 0.000 0.741 115 G HN 0.341 nan 8.290 nan 0.000 0.508 116 T N -1.682 112.897 114.554 0.040 0.000 2.565 116 T HA 0.705 5.050 4.350 -0.009 0.000 0.266 116 T C -0.496 174.277 174.700 0.121 0.000 0.905 116 T CA 0.194 62.348 62.100 0.090 0.000 1.122 116 T CB 1.276 70.201 68.868 0.096 0.000 1.437 116 T HN 0.317 nan 8.240 nan 0.000 0.506 117 Q N 0.128 120.060 119.800 0.219 0.000 2.399 117 Q HA 0.502 4.837 4.340 -0.009 0.000 0.276 117 Q C 1.135 177.162 176.000 0.046 0.000 1.098 117 Q CA -0.874 55.014 55.803 0.142 0.000 0.827 117 Q CB 2.171 31.074 28.738 0.275 0.000 1.386 117 Q HN 0.403 nan 8.270 nan 0.000 0.443 118 V N 0.229 120.054 119.914 -0.148 0.000 2.332 118 V HA -0.333 3.782 4.120 -0.009 0.000 0.248 118 V C 2.342 178.456 176.094 0.033 0.000 1.055 118 V CA 2.439 64.647 62.300 -0.153 0.000 1.038 118 V CB -1.019 30.602 31.823 -0.336 0.000 0.651 118 V HN 1.094 nan 8.190 nan 0.000 0.450 119 C N -0.450 118.984 119.300 0.222 0.000 2.401 119 C HA -0.232 4.223 4.460 -0.009 0.000 0.276 119 C C 2.517 177.430 174.990 -0.128 0.000 1.233 119 C CA 0.837 59.873 59.018 0.030 0.000 1.753 119 C CB -1.713 25.946 27.740 -0.135 0.000 2.029 119 C HN 0.543 nan 8.230 nan 0.000 0.478 120 Y N 0.926 121.281 120.300 0.091 0.000 2.242 120 Y HA 0.049 4.594 4.550 -0.008 0.000 0.291 120 Y C 2.520 178.424 175.900 0.006 0.000 1.137 120 Y CA 1.266 59.389 58.100 0.038 0.000 1.181 120 Y CB -0.985 37.497 38.460 0.037 0.000 0.989 120 Y HN 0.237 nan 8.280 nan 0.000 0.527 121 L N -0.299 120.993 121.223 0.115 0.000 2.131 121 L HA -0.159 4.176 4.340 -0.009 0.000 0.210 121 L C 1.709 178.577 176.870 -0.003 0.000 1.092 121 L CA 1.652 56.507 54.840 0.025 0.000 0.759 121 L CB -0.576 41.448 42.059 -0.058 0.000 0.903 121 L HN 0.209 nan 8.230 nan 0.000 0.435 122 L N -1.760 119.456 121.223 -0.013 0.000 2.591 122 L HA 0.239 4.574 4.340 -0.009 0.000 0.228 122 L C 1.505 178.345 176.870 -0.051 0.000 1.133 122 L CA 0.643 55.453 54.840 -0.051 0.000 0.880 122 L CB -0.345 41.653 42.059 -0.102 0.000 1.033 122 L HN 0.501 nan 8.230 nan 0.000 0.450 123 G N -1.427 107.374 108.800 0.002 0.000 2.705 123 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.193 123 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.193 123 G C 0.891 175.827 174.900 0.060 0.000 1.015 123 G CA -0.221 44.887 45.100 0.013 0.000 0.743 123 G HN 0.333 nan 8.290 nan 0.000 0.476 124 G N 0.855 109.692 108.800 0.061 0.000 2.341 124 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.292 124 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.292 124 G C 0.959 175.908 174.900 0.081 0.000 1.021 124 G CA 1.714 46.888 45.100 0.124 0.000 0.905 124 G HN 1.301 nan 8.290 nan 0.000 0.508 125 K N -0.523 119.886 120.400 0.015 0.000 2.026 125 K HA 0.010 4.325 4.320 -0.009 0.000 0.208 125 K C 1.487 178.095 176.600 0.013 0.000 1.048 125 K CA 1.375 57.666 56.287 0.007 0.000 0.929 125 K CB 0.023 32.509 32.500 -0.023 0.000 0.713 125 K HN 0.607 nan 8.250 nan 0.000 0.439 126 R N -0.448 120.051 120.500 -0.002 0.000 2.854 126 R HA 0.234 4.569 4.340 -0.009 0.000 0.271 126 R C -0.425 175.865 176.300 -0.017 0.000 0.994 126 R CA -0.609 55.490 56.100 -0.002 0.000 0.945 126 R CB 1.562 31.861 30.300 -0.003 0.000 1.194 126 R HN 0.039 nan 8.270 nan 0.000 0.476 127 D N 0.247 120.644 120.400 -0.005 0.000 2.417 127 D HA 0.032 4.667 4.640 -0.009 0.000 0.207 127 D C -0.290 175.991 176.300 -0.032 0.000 1.075 127 D CA 0.763 54.761 54.000 -0.003 0.000 0.851 127 D CB 0.929 41.748 40.800 0.033 0.000 0.976 127 D HN 0.462 nan 8.370 nan 0.000 0.505 128 E N 0.750 120.923 120.200 -0.044 0.000 2.372 128 E HA 0.445 4.790 4.350 -0.009 0.000 0.279 128 E C -1.347 175.194 176.600 -0.099 0.000 0.946 128 E CA -0.673 55.688 56.400 -0.066 0.000 0.769 128 E CB 2.109 31.785 29.700 -0.040 0.000 1.230 128 E HN 0.008 nan 8.360 nan 0.000 0.442 129 I N -0.649 119.821 120.570 -0.167 0.000 3.074 129 I HA 0.649 4.814 4.170 -0.009 0.000 0.310 129 I C -1.103 174.892 176.117 -0.205 0.000 1.153 129 I CA -0.866 60.257 61.300 -0.294 0.000 0.993 129 I CB 2.279 39.852 38.000 -0.712 0.000 1.237 129 I HN 0.515 nan 8.210 nan 0.000 0.443 130 E N 1.894 122.017 120.200 -0.129 0.000 2.234 130 E HA 0.402 4.747 4.350 -0.009 0.000 0.266 130 E C -1.401 175.286 176.600 0.144 0.000 0.877 130 E CA -0.511 55.904 56.400 0.025 0.000 0.758 130 E CB 2.243 31.989 29.700 0.077 0.000 1.170 130 E HN 0.782 nan 8.360 nan 0.000 0.415 131 T N 2.396 117.056 114.554 0.177 0.000 2.944 131 T HA 0.289 4.633 4.350 -0.009 0.000 0.284 131 T C -0.438 174.459 174.700 0.328 0.000 1.010 131 T CA -0.620 61.633 62.100 0.255 0.000 1.025 131 T CB 0.958 69.963 68.868 0.227 0.000 1.079 131 T HN 0.619 nan 8.240 nan 0.000 0.516 132 D N 1.645 122.186 120.400 0.235 0.000 2.506 132 D HA 0.498 5.133 4.640 -0.009 0.000 0.272 132 D C -0.478 175.781 176.300 -0.068 0.000 1.214 132 D CA -0.572 53.523 54.000 0.159 0.000 1.067 132 D CB 0.542 41.395 40.800 0.088 0.000 1.117 132 D HN 0.215 nan 8.370 nan 0.000 0.578 133 K N -1.221 119.022 120.400 -0.261 0.000 2.426 133 K HA 0.468 4.782 4.320 -0.009 0.000 0.251 133 K C -1.148 175.323 176.600 -0.215 0.000 0.941 133 K CA -0.687 55.301 56.287 -0.499 0.000 0.808 133 K CB 2.128 34.007 32.500 -1.036 0.000 1.265 133 K HN 0.609 nan 8.250 nan 0.000 0.432 134 T N 1.229 115.686 114.554 -0.162 0.000 2.837 134 T HA 0.336 4.681 4.350 -0.009 0.000 0.285 134 T C -0.276 174.389 174.700 -0.058 0.000 0.984 134 T CA -0.512 61.541 62.100 -0.078 0.000 1.049 134 T CB 1.307 70.147 68.868 -0.047 0.000 0.947 134 T HN 0.136 nan 8.240 nan 0.000 0.472 135 V N 3.534 123.429 119.914 -0.032 0.000 2.294 135 V HA 0.492 4.607 4.120 -0.009 0.000 0.272 135 V C 1.052 177.133 176.094 -0.021 0.000 1.027 135 V CA -0.731 61.558 62.300 -0.020 0.000 0.823 135 V CB 0.817 32.637 31.823 -0.006 0.000 1.030 135 V HN 1.067 nan 8.190 nan 0.000 0.457 136 G N 4.383 113.170 108.800 -0.022 0.000 2.684 136 G HA2 0.434 4.389 3.960 -0.009 0.000 0.255 136 G HA3 0.434 4.389 3.960 -0.009 0.000 0.255 136 G C -0.011 174.872 174.900 -0.028 0.000 1.219 136 G CA -0.658 44.425 45.100 -0.028 0.000 0.901 136 G HN 0.608 nan 8.290 nan 0.000 0.548 137 I N 0.805 121.353 120.570 -0.036 0.000 2.588 137 I HA 0.195 4.360 4.170 -0.009 0.000 0.283 137 I C 0.382 176.484 176.117 -0.026 0.000 1.119 137 I CA 0.491 61.771 61.300 -0.033 0.000 1.419 137 I CB 0.874 38.848 38.000 -0.043 0.000 1.394 137 I HN 0.498 nan 8.210 nan 0.000 0.562 138 D N 2.967 123.356 120.400 -0.018 0.000 3.734 138 D HA 0.177 4.812 4.640 -0.009 0.000 0.350 138 D C -0.894 175.401 176.300 -0.008 0.000 1.511 138 D CA -0.300 53.691 54.000 -0.014 0.000 0.956 138 D CB 1.398 42.191 40.800 -0.012 0.000 1.470 138 D HN 0.283 nan 8.370 nan 0.000 0.598 139 T N 0.325 114.875 114.554 -0.006 0.000 2.910 139 T HA 0.276 4.621 4.350 -0.009 0.000 0.293 139 T C 1.744 176.441 174.700 -0.003 0.000 1.015 139 T CA -0.370 61.728 62.100 -0.003 0.000 1.094 139 T CB 1.467 70.334 68.868 -0.003 0.000 0.968 139 T HN 0.181 nan 8.240 nan 0.000 0.521 140 V N 2.981 122.894 119.914 -0.002 0.000 2.278 140 V HA -0.220 3.895 4.120 -0.009 0.000 0.251 140 V C 2.449 178.539 176.094 -0.007 0.000 1.062 140 V CA 1.863 64.160 62.300 -0.005 0.000 1.038 140 V CB -0.621 31.199 31.823 -0.004 0.000 0.646 140 V HN 0.877 nan 8.190 nan 0.000 0.447 141 E N 0.105 120.302 120.200 -0.005 0.000 2.038 141 E HA -0.222 4.123 4.350 -0.009 0.000 0.195 141 E C 2.162 178.761 176.600 -0.002 0.000 1.000 141 E CA 1.429 57.826 56.400 -0.004 0.000 0.803 141 E CB -0.319 29.380 29.700 -0.002 0.000 0.750 141 E HN 0.617 nan 8.360 nan 0.000 0.448 142 N N 0.849 119.548 118.700 -0.001 0.000 2.166 142 N HA -0.123 4.611 4.740 -0.009 0.000 0.186 142 N C 1.838 177.348 175.510 0.000 0.000 1.019 142 N CA 0.835 53.885 53.050 0.001 0.000 0.856 142 N CB -0.197 38.290 38.487 -0.001 0.000 0.993 142 N HN 0.130 nan 8.380 nan 0.000 0.426 143 R N 0.526 121.024 120.500 -0.004 0.000 2.083 143 R HA -0.050 4.285 4.340 -0.009 0.000 0.237 143 R C 2.218 178.515 176.300 -0.005 0.000 1.137 143 R CA 1.042 57.138 56.100 -0.007 0.000 0.951 143 R CB -0.378 29.915 30.300 -0.011 0.000 0.851 143 R HN 0.025 nan 8.270 nan 0.000 0.434 144 V N 1.397 121.306 119.914 -0.009 0.000 2.490 144 V HA -0.247 3.868 4.120 -0.009 0.000 0.250 144 V C 2.211 178.309 176.094 0.006 0.000 1.061 144 V CA 1.746 64.040 62.300 -0.010 0.000 1.064 144 V CB -0.438 31.374 31.823 -0.017 0.000 0.670 144 V HN 0.234 nan 8.190 nan 0.000 0.461 145 K N 1.031 121.437 120.400 0.010 0.000 2.026 145 K HA -0.186 4.129 4.320 -0.009 0.000 0.208 145 K C 1.982 178.601 176.600 0.031 0.000 1.048 145 K CA 1.813 58.112 56.287 0.020 0.000 0.929 145 K CB -0.388 32.122 32.500 0.016 0.000 0.713 145 K HN 0.572 nan 8.250 nan 0.000 0.439 146 E N -0.057 120.157 120.200 0.023 0.000 2.038 146 E HA -0.214 4.131 4.350 -0.009 0.000 0.195 146 E C 2.035 178.663 176.600 0.046 0.000 1.000 146 E CA 1.263 57.679 56.400 0.027 0.000 0.803 146 E CB -0.340 29.366 29.700 0.011 0.000 0.750 146 E HN 0.441 nan 8.360 nan 0.000 0.448 147 A N 1.952 124.799 122.820 0.044 0.000 1.884 147 A HA -0.309 4.006 4.320 -0.009 0.000 0.219 147 A C 2.014 179.674 177.584 0.126 0.000 1.197 147 A CA 2.103 54.184 52.037 0.074 0.000 0.637 147 A CB -0.534 18.487 19.000 0.035 0.000 0.827 147 A HN 0.097 nan 8.150 nan 0.000 0.450 148 K N -0.517 119.940 120.400 0.095 0.000 2.032 148 K HA -0.204 4.111 4.320 -0.009 0.000 0.209 148 K C 2.278 178.983 176.600 0.176 0.000 1.048 148 K CA 1.722 58.089 56.287 0.134 0.000 0.927 148 K CB -0.205 32.344 32.500 0.081 0.000 0.712 148 K HN 0.561 nan 8.250 nan 0.000 0.441 149 K N 1.380 121.854 120.400 0.124 0.000 2.026 149 K HA -0.143 4.172 4.320 -0.009 0.000 0.208 149 K C 2.099 178.794 176.600 0.158 0.000 1.048 149 K CA 1.310 57.666 56.287 0.116 0.000 0.929 149 K CB -0.095 32.452 32.500 0.078 0.000 0.713 149 K HN 0.063 nan 8.250 nan 0.000 0.439 150 I N 0.479 121.147 120.570 0.163 0.000 2.163 150 I HA -0.277 3.888 4.170 -0.009 0.000 0.243 150 I C 2.301 178.624 176.117 0.343 0.000 1.085 150 I CA 1.200 62.626 61.300 0.210 0.000 1.347 150 I CB -0.300 37.751 38.000 0.085 0.000 1.044 150 I HN 0.180 nan 8.210 nan 0.000 0.408 151 F N 1.667 121.710 119.950 0.154 0.000 2.126 151 F HA -0.262 4.259 4.527 -0.009 0.000 0.299 151 F C 2.531 178.398 175.800 0.112 0.000 1.096 151 F CA 1.999 60.083 58.000 0.139 0.000 1.255 151 F CB -0.320 38.741 39.000 0.102 0.000 0.997 151 F HN 0.072 nan 8.300 nan 0.000 0.479 152 E N 0.099 120.405 120.200 0.176 0.000 2.153 152 E HA -0.235 4.110 4.350 -0.009 0.000 0.194 152 E C 1.794 178.391 176.600 -0.005 0.000 0.988 152 E CA 1.436 57.871 56.400 0.060 0.000 0.811 152 E CB -0.197 29.568 29.700 0.108 0.000 0.746 152 E HN 0.580 nan 8.360 nan 0.000 0.466 153 E N -1.271 118.971 120.200 0.070 0.000 2.478 153 E HA -0.031 4.314 4.350 -0.009 0.000 0.198 153 E C 1.037 177.555 176.600 -0.137 0.000 1.046 153 E CA 0.389 56.814 56.400 0.042 0.000 0.870 153 E CB 0.308 30.147 29.700 0.232 0.000 0.818 153 E HN 0.492 nan 8.360 nan 0.000 0.527 154 G N 0.824 109.513 108.800 -0.184 0.000 2.201 154 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.212 154 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.212 154 G C -0.005 174.700 174.900 -0.324 0.000 0.994 154 G CA -0.529 44.382 45.100 -0.315 0.000 0.644 154 G HN 0.159 nan 8.290 nan 0.000 0.508 155 F N 1.396 121.290 119.950 -0.092 0.000 2.504 155 F HA 0.530 5.052 4.527 -0.008 0.000 0.369 155 F C 1.654 177.449 175.800 -0.008 0.000 1.082 155 F CA -0.140 57.848 58.000 -0.021 0.000 1.216 155 F CB 0.837 39.857 39.000 0.033 0.000 1.108 155 F HN -0.136 nan 8.300 nan 0.000 0.554 156 R N 2.078 122.678 120.500 0.167 0.000 2.472 156 R HA 0.277 4.612 4.340 -0.009 0.000 0.279 156 R C -1.032 175.348 176.300 0.133 0.000 0.953 156 R CA 0.094 56.277 56.100 0.137 0.000 1.088 156 R CB 0.436 30.771 30.300 0.059 0.000 1.197 156 R HN 0.328 nan 8.270 nan 0.000 0.536 157 V N 2.101 122.123 119.914 0.180 0.000 2.525 157 V HA 0.480 4.594 4.120 -0.009 0.000 0.299 157 V C -0.301 175.863 176.094 0.116 0.000 1.034 157 V CA -0.684 61.686 62.300 0.116 0.000 0.863 157 V CB 2.614 34.560 31.823 0.204 0.000 0.999 157 V HN -0.013 nan 8.190 nan 0.000 0.423 158 I N 4.349 124.960 120.570 0.069 0.000 2.418 158 I HA 0.474 4.638 4.170 -0.009 0.000 0.287 158 I C -0.131 176.037 176.117 0.085 0.000 1.008 158 I CA -0.650 60.715 61.300 0.109 0.000 1.104 158 I CB 1.954 40.088 38.000 0.222 0.000 1.264 158 I HN 0.498 nan 8.210 nan 0.000 0.438 159 K N 7.450 127.863 120.400 0.023 0.000 2.227 159 K HA 0.573 4.887 4.320 -0.009 0.000 0.280 159 K C -1.027 175.578 176.600 0.008 0.000 1.041 159 K CA -0.389 55.899 56.287 0.001 0.000 0.905 159 K CB 0.869 33.355 32.500 -0.024 0.000 1.068 159 K HN 0.559 nan 8.250 nan 0.000 0.470 160 I N 5.013 125.591 120.570 0.013 0.000 2.355 160 I HA 0.227 4.392 4.170 -0.009 0.000 0.288 160 I C -0.145 175.961 176.117 -0.018 0.000 0.999 160 I CA -0.826 60.475 61.300 0.001 0.000 1.163 160 I CB 1.611 39.614 38.000 0.004 0.000 1.316 160 I HN 0.427 nan 8.210 nan 0.000 0.454 161 K N 5.917 126.296 120.400 -0.035 0.000 2.249 161 K HA 0.581 4.896 4.320 -0.009 0.000 0.280 161 K C -0.313 176.239 176.600 -0.080 0.000 1.033 161 K CA -0.340 55.910 56.287 -0.062 0.000 0.946 161 K CB 1.719 34.183 32.500 -0.060 0.000 1.005 161 K HN 0.529 nan 8.250 nan 0.000 0.469 162 V N -1.986 117.844 119.914 -0.140 0.000 3.080 162 V HA 0.841 4.956 4.120 -0.009 0.000 0.311 162 V C 0.403 176.304 176.094 -0.321 0.000 1.389 162 V CA 0.015 62.207 62.300 -0.180 0.000 1.049 162 V CB 1.275 32.968 31.823 -0.217 0.000 1.078 162 V HN 0.841 nan 8.190 nan 0.000 0.468 163 G N -0.716 107.822 108.800 -0.436 0.000 2.296 163 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.188 163 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.188 163 G C 0.412 175.118 174.900 -0.323 0.000 1.000 163 G CA 0.528 45.195 45.100 -0.721 0.000 0.672 163 G HN 0.865 nan 8.290 nan 0.000 0.483 164 E N -0.383 119.741 120.200 -0.127 0.000 2.251 164 E HA 0.100 4.444 4.350 -0.009 0.000 0.194 164 E C 0.467 177.093 176.600 0.043 0.000 0.964 164 E CA 0.188 56.565 56.400 -0.038 0.000 0.868 164 E CB 0.325 30.002 29.700 -0.037 0.000 0.828 164 E HN 0.235 nan 8.360 nan 0.000 0.481 165 N N 0.944 119.695 118.700 0.084 0.000 2.581 165 N HA 0.027 4.762 4.740 -0.009 0.000 0.279 165 N C 0.228 175.842 175.510 0.174 0.000 1.124 165 N CA -0.070 53.047 53.050 0.111 0.000 0.833 165 N CB 1.558 40.084 38.487 0.064 0.000 1.338 165 N HN 0.005 nan 8.380 nan 0.000 0.533 166 L N 4.877 126.229 121.223 0.216 0.000 1.997 166 L HA -0.129 4.206 4.340 -0.009 0.000 0.216 166 L C 1.982 178.940 176.870 0.148 0.000 1.074 166 L CA 2.074 57.022 54.840 0.181 0.000 0.763 166 L CB -0.319 41.761 42.059 0.035 0.000 0.890 166 L HN 0.509 nan 8.230 nan 0.000 0.434 167 K N -0.657 119.799 120.400 0.092 0.000 2.032 167 K HA -0.224 4.091 4.320 -0.009 0.000 0.209 167 K C 2.075 178.719 176.600 0.075 0.000 1.048 167 K CA 2.122 58.449 56.287 0.067 0.000 0.927 167 K CB -0.225 32.300 32.500 0.042 0.000 0.712 167 K HN 0.504 nan 8.250 nan 0.000 0.441 168 E N 0.511 120.756 120.200 0.075 0.000 2.106 168 E HA -0.158 4.187 4.350 -0.009 0.000 0.192 168 E C 1.680 178.334 176.600 0.090 0.000 0.984 168 E CA 0.986 57.424 56.400 0.064 0.000 0.806 168 E CB 0.070 29.799 29.700 0.047 0.000 0.750 168 E HN 0.241 nan 8.360 nan 0.000 0.458 169 D N 0.651 121.137 120.400 0.143 0.000 2.149 169 D HA -0.161 4.474 4.640 -0.009 0.000 0.198 169 D C 1.943 178.418 176.300 0.291 0.000 0.990 169 D CA 0.915 55.036 54.000 0.200 0.000 0.839 169 D CB -0.131 40.814 40.800 0.241 0.000 0.948 169 D HN 0.227 nan 8.370 nan 0.000 0.460 170 I N 0.827 121.560 120.570 0.272 0.000 2.252 170 I HA -0.206 3.959 4.170 -0.009 0.000 0.245 170 I C 2.495 178.631 176.117 0.032 0.000 1.102 170 I CA 0.939 62.319 61.300 0.133 0.000 1.385 170 I CB -0.126 37.904 38.000 0.050 0.000 1.064 170 I HN 0.001 nan 8.210 nan 0.000 0.414 171 E N 1.240 121.462 120.200 0.037 0.000 2.047 171 E HA -0.229 4.116 4.350 -0.009 0.000 0.191 171 E C 2.304 178.898 176.600 -0.011 0.000 0.987 171 E CA 1.250 57.651 56.400 0.001 0.000 0.799 171 E CB -0.008 29.697 29.700 0.008 0.000 0.752 171 E HN 0.455 nan 8.360 nan 0.000 0.449 172 A N 0.685 123.513 122.820 0.013 0.000 1.865 172 A HA -0.182 4.133 4.320 -0.009 0.000 0.217 172 A C 2.437 179.994 177.584 -0.046 0.000 1.191 172 A CA 1.744 53.778 52.037 -0.006 0.000 0.623 172 A CB -0.924 18.086 19.000 0.016 0.000 0.826 172 A HN 0.234 nan 8.150 nan 0.000 0.444 173 V N 0.077 119.972 119.914 -0.031 0.000 2.287 173 V HA -0.317 3.798 4.120 -0.009 0.000 0.248 173 V C 2.571 178.539 176.094 -0.210 0.000 1.053 173 V CA 2.499 64.722 62.300 -0.128 0.000 1.027 173 V CB -0.807 30.968 31.823 -0.080 0.000 0.646 173 V HN 0.803 nan 8.190 nan 0.000 0.447 174 E N -0.139 119.971 120.200 -0.150 0.000 2.038 174 E HA -0.267 4.078 4.350 -0.009 0.000 0.195 174 E C 2.249 178.768 176.600 -0.135 0.000 1.000 174 E CA 1.550 57.862 56.400 -0.147 0.000 0.803 174 E CB -0.082 29.557 29.700 -0.102 0.000 0.750 174 E HN 0.556 nan 8.360 nan 0.000 0.448 175 E N 0.407 120.546 120.200 -0.102 0.000 2.110 175 E HA -0.165 4.180 4.350 -0.009 0.000 0.193 175 E C 2.228 178.764 176.600 -0.106 0.000 0.988 175 E CA 0.825 57.174 56.400 -0.085 0.000 0.804 175 E CB -0.171 29.495 29.700 -0.056 0.000 0.745 175 E HN 0.486 nan 8.360 nan 0.000 0.458 176 I N 0.831 121.318 120.570 -0.138 0.000 2.315 176 I HA -0.223 3.942 4.170 -0.009 0.000 0.248 176 I C 2.431 178.424 176.117 -0.206 0.000 1.117 176 I CA 0.869 62.077 61.300 -0.153 0.000 1.404 176 I CB -0.295 37.601 38.000 -0.174 0.000 1.071 176 I HN -0.010 nan 8.210 nan 0.000 0.419 177 A N 0.981 123.617 122.820 -0.306 0.000 1.902 177 A HA -0.223 4.092 4.320 -0.009 0.000 0.217 177 A C 2.292 179.804 177.584 -0.119 0.000 1.181 177 A CA 1.565 53.441 52.037 -0.268 0.000 0.623 177 A CB -0.432 18.384 19.000 -0.306 0.000 0.818 177 A HN 0.313 nan 8.150 nan 0.000 0.443 178 K N -0.327 120.001 120.400 -0.120 0.000 2.103 178 K HA -0.117 4.198 4.320 -0.009 0.000 0.207 178 K C 1.517 178.051 176.600 -0.110 0.000 1.048 178 K CA 1.731 57.963 56.287 -0.093 0.000 0.930 178 K CB -0.359 32.096 32.500 -0.076 0.000 0.716 178 K HN 0.566 nan 8.250 nan 0.000 0.444 179 V N -1.504 118.331 119.914 -0.132 0.000 3.596 179 V HA 0.111 4.225 4.120 -0.009 0.000 0.289 179 V C 0.676 176.553 176.094 -0.362 0.000 1.336 179 V CA 0.609 62.812 62.300 -0.161 0.000 1.137 179 V CB -0.104 31.665 31.823 -0.089 0.000 0.966 179 V HN 0.244 nan 8.190 nan 0.000 0.428 180 T N -2.513 111.768 114.554 -0.456 0.000 3.516 180 T HA 0.380 4.725 4.350 -0.009 0.000 0.300 180 T C 0.346 174.619 174.700 -0.712 0.000 0.995 180 T CA -0.510 60.977 62.100 -1.022 0.000 0.982 180 T CB -0.244 68.378 68.868 -0.411 0.000 1.199 180 T HN 0.425 nan 8.240 nan 0.000 0.481 181 R N 0.943 121.204 120.500 -0.397 0.000 2.537 181 R HA 0.361 4.696 4.340 -0.009 0.000 0.281 181 R C 1.506 177.814 176.300 0.013 0.000 0.988 181 R CA 1.592 57.626 56.100 -0.111 0.000 1.077 181 R CB -0.076 30.197 30.300 -0.045 0.000 0.932 181 R HN 0.703 nan 8.270 nan 0.000 0.409 182 G N 0.598 109.438 108.800 0.066 0.000 2.213 182 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.226 182 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.226 182 G C 0.019 174.994 174.900 0.124 0.000 0.992 182 G CA -0.104 45.077 45.100 0.135 0.000 0.632 182 G HN 0.865 nan 8.290 nan 0.000 0.511 183 A N 0.090 122.942 122.820 0.054 0.000 2.295 183 A HA 0.803 5.118 4.320 -0.009 0.000 0.318 183 A C 0.230 177.480 177.584 -0.556 0.000 1.134 183 A CA -0.216 51.767 52.037 -0.090 0.000 0.827 183 A CB 0.875 19.908 19.000 0.054 0.000 1.136 183 A HN 0.299 nan 8.150 nan 0.000 0.493 184 K N 0.053 120.185 120.400 -0.447 0.000 2.098 184 K HA 0.544 4.859 4.320 -0.009 0.000 0.258 184 K C -1.693 174.488 176.600 -0.699 0.000 0.973 184 K CA -0.118 55.869 56.287 -0.500 0.000 0.898 184 K CB 1.156 33.594 32.500 -0.102 0.000 1.057 184 K HN 0.631 nan 8.250 nan 0.000 0.447 185 Y N 1.022 121.249 120.300 -0.121 0.000 2.446 185 Y HA 0.468 5.013 4.550 -0.009 0.000 0.345 185 Y C -0.078 175.673 175.900 -0.248 0.000 0.984 185 Y CA -0.887 57.119 58.100 -0.157 0.000 1.058 185 Y CB 1.226 39.600 38.460 -0.144 0.000 1.220 185 Y HN 0.257 nan 8.280 nan 0.000 0.455 186 I N 3.495 124.031 120.570 -0.056 0.000 2.418 186 I HA 0.439 4.604 4.170 -0.009 0.000 0.287 186 I C -1.109 174.993 176.117 -0.025 0.000 1.008 186 I CA -0.983 60.234 61.300 -0.139 0.000 1.104 186 I CB 1.654 39.524 38.000 -0.216 0.000 1.264 186 I HN 0.275 nan 8.210 nan 0.000 0.438 187 V N 5.003 124.934 119.914 0.029 0.000 2.398 187 V HA 0.328 4.443 4.120 -0.009 0.000 0.286 187 V C -0.499 175.657 176.094 0.105 0.000 1.026 187 V CA -0.459 61.899 62.300 0.096 0.000 0.868 187 V CB 1.846 33.793 31.823 0.207 0.000 0.982 187 V HN 0.597 nan 8.190 nan 0.000 0.443 188 D N 3.715 124.120 120.400 0.010 0.000 2.453 188 D HA 0.526 5.161 4.640 -0.009 0.000 0.238 188 D C 0.569 176.798 176.300 -0.119 0.000 1.088 188 D CA -0.321 53.654 54.000 -0.042 0.000 0.854 188 D CB 2.110 42.877 40.800 -0.055 0.000 1.076 188 D HN 0.558 nan 8.370 nan 0.000 0.533 189 A N 3.693 126.409 122.820 -0.174 0.000 2.208 189 A HA 0.017 4.332 4.320 -0.009 0.000 0.209 189 A C 0.822 178.211 177.584 -0.326 0.000 1.161 189 A CA 0.006 51.824 52.037 -0.365 0.000 0.782 189 A CB -0.611 18.097 19.000 -0.486 0.000 0.816 189 A HN 0.768 nan 8.150 nan 0.000 0.477 190 N N -0.893 117.684 118.700 -0.204 0.000 2.699 190 N HA -0.247 4.488 4.740 -0.009 0.000 0.256 190 N C 0.241 175.652 175.510 -0.165 0.000 0.993 190 N CA 0.966 53.921 53.050 -0.158 0.000 0.759 190 N CB -1.499 36.908 38.487 -0.134 0.000 0.906 190 N HN 0.644 nan 8.380 nan 0.000 0.541 191 M N -4.192 115.309 119.600 -0.164 0.000 2.762 191 M HA -0.261 4.214 4.480 -0.009 0.000 0.190 191 M C 1.315 177.530 176.300 -0.142 0.000 0.586 191 M CA 1.249 56.472 55.300 -0.128 0.000 0.620 191 M CB -1.959 30.588 32.600 -0.088 0.000 2.269 191 M HN 0.488 nan 8.290 nan 0.000 0.563 192 G N -1.060 107.588 108.800 -0.253 0.000 2.683 192 G HA2 0.145 4.099 3.960 -0.009 0.000 0.213 192 G HA3 0.145 4.099 3.960 -0.009 0.000 0.213 192 G C 0.091 174.911 174.900 -0.133 0.000 1.142 192 G CA 0.240 45.192 45.100 -0.248 0.000 0.793 192 G HN 0.427 nan 8.290 nan 0.000 0.534 193 Y N 0.994 121.275 120.300 -0.031 0.000 2.453 193 Y HA 0.496 5.041 4.550 -0.010 0.000 0.326 193 Y C 1.119 177.025 175.900 0.010 0.000 1.186 193 Y CA -1.687 56.413 58.100 0.001 0.000 1.200 193 Y CB 0.776 39.254 38.460 0.030 0.000 1.247 193 Y HN -0.015 nan 8.280 nan 0.000 0.482 194 T N -2.248 112.429 114.554 0.206 0.000 2.824 194 T HA 0.180 4.525 4.350 -0.009 0.000 0.277 194 T C 0.844 175.621 174.700 0.128 0.000 0.975 194 T CA -0.613 61.553 62.100 0.109 0.000 0.966 194 T CB 0.731 69.635 68.868 0.061 0.000 1.054 194 T HN 0.671 nan 8.240 nan 0.000 0.533 195 Q N 0.001 119.853 119.800 0.087 0.000 2.096 195 Q HA -0.120 4.215 4.340 -0.009 0.000 0.204 195 Q C 2.245 178.371 176.000 0.209 0.000 0.982 195 Q CA 1.157 57.053 55.803 0.156 0.000 0.850 195 Q CB -0.122 28.629 28.738 0.021 0.000 0.901 195 Q HN 0.473 nan 8.270 nan 0.000 0.422 196 K N 1.096 121.560 120.400 0.106 0.000 2.097 196 K HA -0.120 4.194 4.320 -0.009 0.000 0.205 196 K C 1.834 178.476 176.600 0.070 0.000 1.050 196 K CA 1.222 57.572 56.287 0.105 0.000 0.938 196 K CB -0.143 32.378 32.500 0.035 0.000 0.718 196 K HN 0.369 nan 8.250 nan 0.000 0.442 197 E N 0.710 120.931 120.200 0.035 0.000 2.072 197 E HA -0.115 4.230 4.350 -0.009 0.000 0.191 197 E C 2.056 178.564 176.600 -0.153 0.000 0.985 197 E CA 1.001 57.352 56.400 -0.081 0.000 0.801 197 E CB -0.148 29.493 29.700 -0.098 0.000 0.750 197 E HN 0.271 nan 8.360 nan 0.000 0.452 198 A N 1.116 123.960 122.820 0.041 0.000 1.908 198 A HA -0.164 4.151 4.320 -0.009 0.000 0.218 198 A C 2.523 180.323 177.584 0.360 0.000 1.181 198 A CA 1.303 53.496 52.037 0.261 0.000 0.627 198 A CB -0.713 18.484 19.000 0.329 0.000 0.818 198 A HN 0.122 nan 8.150 nan 0.000 0.445 199 V N 0.008 120.071 119.914 0.248 0.000 2.307 199 V HA -0.221 3.894 4.120 -0.009 0.000 0.245 199 V C 2.624 178.774 176.094 0.092 0.000 1.045 199 V CA 2.381 64.791 62.300 0.183 0.000 1.024 199 V CB -0.678 31.209 31.823 0.108 0.000 0.651 199 V HN 0.734 nan 8.190 nan 0.000 0.449 200 E N 0.461 120.692 120.200 0.051 0.000 2.058 200 E HA -0.280 4.065 4.350 -0.009 0.000 0.194 200 E C 1.933 178.535 176.600 0.003 0.000 0.997 200 E CA 1.872 58.273 56.400 0.003 0.000 0.801 200 E CB -0.590 29.100 29.700 -0.017 0.000 0.746 200 E HN 0.517 nan 8.360 nan 0.000 0.450 201 F N 0.728 120.604 119.950 -0.123 0.000 2.091 201 F HA -0.195 4.326 4.527 -0.009 0.000 0.299 201 F C 2.085 177.854 175.800 -0.052 0.000 1.103 201 F CA 2.127 60.056 58.000 -0.118 0.000 1.228 201 F CB -0.842 38.058 39.000 -0.165 0.000 0.984 201 F HN 0.120 nan 8.300 nan 0.000 0.477 202 A N 0.605 123.404 122.820 -0.036 0.000 1.877 202 A HA -0.191 4.124 4.320 -0.009 0.000 0.216 202 A C 2.351 179.877 177.584 -0.096 0.000 1.186 202 A CA 1.834 53.822 52.037 -0.082 0.000 0.620 202 A CB -0.776 18.248 19.000 0.040 0.000 0.822 202 A HN 0.479 nan 8.150 nan 0.000 0.443 203 R N -0.636 119.804 120.500 -0.100 0.000 2.081 203 R HA -0.065 4.270 4.340 -0.009 0.000 0.235 203 R C 2.519 178.806 176.300 -0.020 0.000 1.131 203 R CA 1.199 57.255 56.100 -0.073 0.000 0.960 203 R CB -0.470 29.791 30.300 -0.066 0.000 0.856 203 R HN 0.521 nan 8.270 nan 0.000 0.436 204 A N 0.641 123.408 122.820 -0.088 0.000 1.877 204 A HA -0.125 4.189 4.320 -0.009 0.000 0.216 204 A C 2.350 179.864 177.584 -0.116 0.000 1.186 204 A CA 1.483 53.461 52.037 -0.097 0.000 0.620 204 A CB -0.611 18.316 19.000 -0.122 0.000 0.822 204 A HN 0.123 nan 8.150 nan 0.000 0.443 205 V N -1.420 118.363 119.914 -0.220 0.000 2.343 205 V HA -0.278 3.837 4.120 -0.009 0.000 0.247 205 V C 2.352 178.469 176.094 0.039 0.000 1.051 205 V CA 2.117 64.300 62.300 -0.195 0.000 1.036 205 V CB -1.027 30.543 31.823 -0.422 0.000 0.654 205 V HN 0.706 nan 8.190 nan 0.000 0.451 206 Y N 0.990 121.326 120.300 0.060 0.000 2.145 206 Y HA -0.241 4.304 4.550 -0.008 0.000 0.286 206 Y C 2.694 178.593 175.900 -0.001 0.000 1.145 206 Y CA 1.802 59.961 58.100 0.098 0.000 1.148 206 Y CB -0.183 38.195 38.460 -0.137 0.000 0.981 206 Y HN 0.206 nan 8.280 nan 0.000 0.507 207 Q N 0.580 120.389 119.800 0.014 0.000 2.226 207 Q HA -0.157 4.178 4.340 -0.009 0.000 0.204 207 Q C 1.618 177.545 176.000 -0.122 0.000 0.975 207 Q CA 1.463 57.221 55.803 -0.074 0.000 0.866 207 Q CB -0.266 28.469 28.738 -0.006 0.000 0.915 207 Q HN 0.549 nan 8.270 nan 0.000 0.440 208 K N -0.371 119.967 120.400 -0.103 0.000 2.505 208 K HA 0.085 4.400 4.320 -0.009 0.000 0.192 208 K C 0.799 177.328 176.600 -0.118 0.000 1.025 208 K CA 0.450 56.676 56.287 -0.102 0.000 1.086 208 K CB 0.125 32.566 32.500 -0.098 0.000 0.840 208 K HN 0.313 nan 8.250 nan 0.000 0.514 209 G N 1.880 110.575 108.800 -0.175 0.000 2.153 209 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.252 209 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.252 209 G C 0.129 174.971 174.900 -0.096 0.000 0.994 209 G CA 0.042 45.037 45.100 -0.174 0.000 0.698 209 G HN 0.281 nan 8.290 nan 0.000 0.521 210 I N 0.324 120.853 120.570 -0.067 0.000 2.440 210 I HA 0.440 4.604 4.170 -0.009 0.000 0.294 210 I C -0.053 176.075 176.117 0.018 0.000 0.995 210 I CA -0.714 60.562 61.300 -0.041 0.000 1.306 210 I CB 1.463 39.384 38.000 -0.132 0.000 1.407 210 I HN 0.062 nan 8.210 nan 0.000 0.501 211 D N 5.959 126.369 120.400 0.017 0.000 2.278 211 D HA 0.496 5.131 4.640 -0.009 0.000 0.245 211 D C -0.860 175.275 176.300 -0.274 0.000 1.052 211 D CA -0.291 53.703 54.000 -0.009 0.000 0.834 211 D CB 1.269 42.139 40.800 0.117 0.000 1.194 211 D HN 0.273 nan 8.370 nan 0.000 0.481 212 I N 3.741 123.801 120.570 -0.849 0.000 2.355 212 I HA 0.315 4.480 4.170 -0.009 0.000 0.288 212 I C 1.187 177.133 176.117 -0.286 0.000 0.999 212 I CA -0.664 60.235 61.300 -0.667 0.000 1.163 212 I CB 1.856 39.199 38.000 -1.095 0.000 1.316 212 I HN 0.575 nan 8.210 nan 0.000 0.454 213 A N 6.428 129.127 122.820 -0.201 0.000 1.877 213 A HA 0.033 4.348 4.320 -0.009 0.000 0.216 213 A C 0.839 178.286 177.584 -0.229 0.000 1.186 213 A CA 1.275 53.202 52.037 -0.184 0.000 0.620 213 A CB 0.084 18.803 19.000 -0.468 0.000 0.822 213 A HN 0.450 nan 8.150 nan 0.000 0.443 214 V N -1.230 118.491 119.914 -0.322 0.000 2.623 214 V HA 0.324 4.439 4.120 -0.009 0.000 0.304 214 V C -1.425 174.656 176.094 -0.022 0.000 1.054 214 V CA -0.656 61.474 62.300 -0.282 0.000 0.882 214 V CB 1.632 33.124 31.823 -0.553 0.000 1.002 214 V HN 0.326 nan 8.190 nan 0.000 0.424 215 Y N 3.780 124.059 120.300 -0.035 0.000 2.593 215 Y HA 0.475 5.020 4.550 -0.008 0.000 0.331 215 Y C 0.277 176.205 175.900 0.047 0.000 0.986 215 Y CA -1.258 56.885 58.100 0.071 0.000 1.262 215 Y CB 0.858 39.451 38.460 0.221 0.000 1.098 215 Y HN 0.795 nan 8.280 nan 0.000 0.506 216 E N 3.648 123.886 120.200 0.062 0.000 2.289 216 E HA 0.105 4.450 4.350 -0.009 0.000 0.278 216 E C -0.204 176.303 176.600 -0.155 0.000 1.032 216 E CA -0.544 55.822 56.400 -0.058 0.000 0.854 216 E CB 0.680 30.359 29.700 -0.036 0.000 1.046 216 E HN 0.619 nan 8.360 nan 0.000 0.409 217 Q N 4.141 123.863 119.800 -0.131 0.000 2.377 217 Q HA -0.178 4.157 4.340 -0.009 0.000 0.368 217 Q C -1.922 173.968 176.000 -0.183 0.000 1.284 217 Q CA 0.549 56.275 55.803 -0.128 0.000 1.172 217 Q CB 0.022 28.712 28.738 -0.081 0.000 1.331 217 Q HN 0.425 nan 8.270 nan 0.000 0.311 218 P HA -0.068 nan 4.420 nan 0.000 0.222 218 P C 0.336 177.599 177.300 -0.062 0.000 1.153 218 P CA 1.271 64.252 63.100 -0.198 0.000 0.798 218 P CB 0.135 31.663 31.700 -0.288 0.000 0.796 219 V N -3.361 116.529 119.914 -0.041 0.000 3.096 219 V HA 0.524 4.638 4.120 -0.009 0.000 0.319 219 V C 0.466 176.544 176.094 -0.026 0.000 1.103 219 V CA -1.736 60.563 62.300 -0.002 0.000 1.016 219 V CB 1.037 32.882 31.823 0.035 0.000 1.090 219 V HN -0.201 nan 8.190 nan 0.000 0.449 220 R N 0.750 121.239 120.500 -0.018 0.000 2.758 220 R HA 0.087 4.422 4.340 -0.009 0.000 0.263 220 R C 1.877 178.163 176.300 -0.023 0.000 1.010 220 R CA 0.577 56.661 56.100 -0.028 0.000 1.114 220 R CB 0.327 30.614 30.300 -0.022 0.000 0.985 220 R HN 0.914 nan 8.270 nan 0.000 0.439 221 R N 1.475 121.957 120.500 -0.030 0.000 2.127 221 R HA -0.152 4.182 4.340 -0.009 0.000 0.238 221 R C 0.573 176.865 176.300 -0.013 0.000 1.134 221 R CA 1.354 57.440 56.100 -0.023 0.000 0.975 221 R CB -0.020 30.262 30.300 -0.031 0.000 0.865 221 R HN 0.552 nan 8.270 nan 0.000 0.447 222 E N 0.953 121.144 120.200 -0.015 0.000 2.478 222 E HA -0.055 4.289 4.350 -0.009 0.000 0.194 222 E C -0.276 176.322 176.600 -0.003 0.000 1.045 222 E CA 0.387 56.780 56.400 -0.011 0.000 0.868 222 E CB 0.007 29.697 29.700 -0.017 0.000 0.885 222 E HN 0.324 nan 8.360 nan 0.000 0.505 223 D N 1.216 121.616 120.400 -0.000 0.000 2.713 223 D HA 0.028 4.663 4.640 -0.009 0.000 0.229 223 D C 1.152 177.466 176.300 0.023 0.000 1.136 223 D CA -0.105 53.900 54.000 0.008 0.000 1.010 223 D CB -0.186 40.619 40.800 0.008 0.000 1.084 223 D HN -0.118 nan 8.370 nan 0.000 0.495 224 I N 1.004 121.588 120.570 0.023 0.000 2.286 224 I HA -0.160 4.004 4.170 -0.009 0.000 0.248 224 I C 1.997 178.145 176.117 0.051 0.000 1.115 224 I CA 0.852 62.173 61.300 0.035 0.000 1.392 224 I CB -0.580 37.438 38.000 0.030 0.000 1.065 224 I HN 0.323 nan 8.210 nan 0.000 0.418 225 E N 0.967 121.193 120.200 0.044 0.000 2.153 225 E HA -0.131 4.214 4.350 -0.009 0.000 0.194 225 E C 2.316 178.980 176.600 0.106 0.000 0.988 225 E CA 1.252 57.688 56.400 0.059 0.000 0.811 225 E CB -0.478 29.239 29.700 0.028 0.000 0.746 225 E HN 0.533 nan 8.360 nan 0.000 0.466 226 G N 0.891 109.743 108.800 0.087 0.000 2.402 226 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.216 226 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.216 226 G C 1.759 176.767 174.900 0.180 0.000 1.162 226 G CA 0.312 45.491 45.100 0.132 0.000 0.777 226 G HN 0.178 nan 8.290 nan 0.000 0.539 227 L N 0.094 121.386 121.223 0.114 0.000 2.042 227 L HA -0.078 4.257 4.340 -0.009 0.000 0.210 227 L C 2.838 179.789 176.870 0.134 0.000 1.076 227 L CA 1.648 56.548 54.840 0.099 0.000 0.749 227 L CB -0.276 41.822 42.059 0.065 0.000 0.893 227 L HN 0.224 nan 8.230 nan 0.000 0.432 228 K N -0.341 120.143 120.400 0.140 0.000 2.097 228 K HA -0.228 4.087 4.320 -0.009 0.000 0.205 228 K C 2.182 178.896 176.600 0.191 0.000 1.050 228 K CA 1.370 57.744 56.287 0.144 0.000 0.938 228 K CB -0.136 32.430 32.500 0.110 0.000 0.718 228 K HN 0.084 nan 8.250 nan 0.000 0.442 229 F N 1.090 121.097 119.950 0.095 0.000 2.075 229 F HA -0.198 4.327 4.527 -0.003 0.000 0.297 229 F C 1.807 177.746 175.800 0.231 0.000 1.113 229 F CA 1.312 59.397 58.000 0.141 0.000 1.218 229 F CB -0.343 38.730 39.000 0.122 0.000 0.984 229 F HN -0.216 nan 8.300 nan 0.000 0.472 230 V N 1.257 121.328 119.914 0.261 0.000 2.407 230 V HA -0.303 3.811 4.120 -0.009 0.000 0.248 230 V C 2.579 178.751 176.094 0.130 0.000 1.055 230 V CA 2.208 64.625 62.300 0.194 0.000 1.049 230 V CB -0.914 31.035 31.823 0.210 0.000 0.662 230 V HN 0.356 nan 8.190 nan 0.000 0.455 231 R N -0.602 119.973 120.500 0.125 0.000 2.091 231 R HA -0.221 4.114 4.340 -0.009 0.000 0.238 231 R C 2.263 178.583 176.300 0.035 0.000 1.136 231 R CA 2.054 58.216 56.100 0.104 0.000 0.959 231 R CB -0.427 29.943 30.300 0.117 0.000 0.856 231 R HN 0.432 nan 8.270 nan 0.000 0.437 232 F N 0.717 120.573 119.950 -0.156 0.000 2.102 232 F HA -0.207 4.317 4.527 -0.005 0.000 0.298 232 F C 2.310 177.884 175.800 -0.376 0.000 1.105 232 F CA 1.782 59.607 58.000 -0.292 0.000 1.239 232 F CB -0.107 38.635 39.000 -0.429 0.000 0.991 232 F HN 0.154 nan 8.300 nan 0.000 0.474 233 H N -1.787 117.190 119.070 -0.153 0.000 2.497 233 H HA 0.110 4.660 4.556 -0.010 0.000 0.282 233 H C 1.197 176.395 175.328 -0.218 0.000 1.003 233 H CA 0.808 56.725 56.048 -0.217 0.000 1.307 233 H CB -0.368 29.233 29.762 -0.268 0.000 1.437 233 H HN 0.075 nan 8.280 nan 0.000 0.544 234 S N 2.733 118.417 115.700 -0.026 0.000 2.549 234 S HA 0.043 4.508 4.470 -0.009 0.000 0.279 234 S C -1.183 173.260 174.600 -0.262 0.000 1.321 234 S CA -1.270 56.884 58.200 -0.076 0.000 1.054 234 S CB 1.177 64.485 63.200 0.180 0.000 0.899 234 S HN 0.157 nan 8.310 nan 0.000 0.497 235 P HA 0.145 nan 4.420 nan 0.000 0.240 235 P C -0.400 176.613 177.300 -0.479 0.000 1.190 235 P CA 0.297 62.972 63.100 -0.708 0.000 0.781 235 P CB 0.048 30.982 31.700 -1.278 0.000 0.931 236 F N 1.002 120.953 119.950 0.002 0.000 2.432 236 F HA 0.515 5.037 4.527 -0.009 0.000 0.329 236 F C -2.154 173.729 175.800 0.138 0.000 1.076 236 F CA -3.651 54.394 58.000 0.074 0.000 1.018 236 F CB -0.622 38.414 39.000 0.060 0.000 1.201 236 F HN -0.342 nan 8.300 nan 0.000 0.489 237 P HA 0.144 nan 4.420 nan 0.000 0.271 237 P C -0.842 176.644 177.300 0.310 0.000 1.220 237 P CA 0.014 63.306 63.100 0.322 0.000 0.768 237 P CB 0.647 32.587 31.700 0.399 0.000 0.848 238 V N 3.465 123.545 119.914 0.276 0.000 2.427 238 V HA 0.648 4.763 4.120 -0.009 0.000 0.286 238 V C 0.420 176.627 176.094 0.188 0.000 1.034 238 V CA -0.455 61.968 62.300 0.204 0.000 0.893 238 V CB 1.216 33.128 31.823 0.150 0.000 0.982 238 V HN 0.615 nan 8.190 nan 0.000 0.452 239 A N 3.747 126.637 122.820 0.117 0.000 2.355 239 A HA 0.939 5.254 4.320 -0.009 0.000 0.324 239 A C -0.123 177.503 177.584 0.071 0.000 1.117 239 A CA -0.473 51.650 52.037 0.143 0.000 0.785 239 A CB 1.560 20.634 19.000 0.124 0.000 1.254 239 A HN 1.237 nan 8.150 nan 0.000 0.453 240 A N 0.749 123.623 122.820 0.090 0.000 2.292 240 A HA 0.603 4.918 4.320 -0.009 0.000 0.319 240 A C 0.106 177.718 177.584 0.048 0.000 1.206 240 A CA -0.062 52.006 52.037 0.052 0.000 0.835 240 A CB 0.713 19.748 19.000 0.058 0.000 1.164 240 A HN 0.885 nan 8.150 nan 0.000 0.505 241 D N 1.018 121.428 120.400 0.017 0.000 3.137 241 D HA 0.022 4.657 4.640 -0.009 0.000 0.236 241 D C 1.225 177.525 176.300 -0.000 0.000 1.557 241 D CA 0.476 54.482 54.000 0.010 0.000 1.305 241 D CB -0.078 40.716 40.800 -0.010 0.000 1.065 241 D HN 0.385 nan 8.370 nan 0.000 0.290 242 E N 0.217 120.407 120.200 -0.016 0.000 2.209 242 E HA -0.006 4.339 4.350 -0.009 0.000 0.196 242 E C 1.914 178.507 176.600 -0.011 0.000 0.993 242 E CA 0.888 57.276 56.400 -0.021 0.000 0.819 242 E CB -0.142 29.536 29.700 -0.037 0.000 0.745 242 E HN 0.082 nan 8.360 nan 0.000 0.477 243 S N -0.523 115.176 115.700 -0.003 0.000 2.562 243 S HA 0.183 4.648 4.470 -0.009 0.000 0.221 243 S C 0.615 175.228 174.600 0.021 0.000 0.975 243 S CA 0.474 58.678 58.200 0.008 0.000 0.918 243 S CB 0.395 63.602 63.200 0.012 0.000 0.772 243 S HN 0.260 nan 8.310 nan 0.000 0.531 244 A N 1.127 123.962 122.820 0.024 0.000 2.709 244 A HA 0.556 4.871 4.320 -0.009 0.000 0.332 244 A C 0.737 178.337 177.584 0.027 0.000 1.241 244 A CA -0.670 51.387 52.037 0.033 0.000 0.782 244 A CB 0.468 19.496 19.000 0.046 0.000 1.109 244 A HN 0.283 nan 8.150 nan 0.000 0.472 245 R N 0.277 120.793 120.500 0.028 0.000 2.142 245 R HA 0.123 4.458 4.340 -0.009 0.000 0.204 245 R C 0.912 177.231 176.300 0.032 0.000 1.059 245 R CA 1.347 57.462 56.100 0.025 0.000 1.055 245 R CB 0.197 30.513 30.300 0.025 0.000 0.976 245 R HN 0.691 nan 8.270 nan 0.000 0.483 246 T N -1.231 113.353 114.554 0.049 0.000 2.949 246 T HA 0.210 4.555 4.350 -0.009 0.000 0.287 246 T C 0.862 175.560 174.700 -0.002 0.000 1.034 246 T CA -0.974 61.156 62.100 0.049 0.000 1.018 246 T CB 2.109 71.061 68.868 0.140 0.000 1.135 246 T HN 0.123 nan 8.240 nan 0.000 0.532 247 K N -0.164 120.165 120.400 -0.118 0.000 2.209 247 K HA -0.051 4.264 4.320 -0.009 0.000 0.204 247 K C 1.340 177.801 176.600 -0.231 0.000 1.048 247 K CA 1.259 57.417 56.287 -0.215 0.000 0.940 247 K CB -0.564 31.727 32.500 -0.350 0.000 0.729 247 K HN 0.483 nan 8.250 nan 0.000 0.451 248 F N 2.765 122.716 119.950 0.002 0.000 2.206 248 F HA -0.063 4.459 4.527 -0.008 0.000 0.298 248 F C 1.966 177.763 175.800 -0.005 0.000 1.090 248 F CA 1.034 59.030 58.000 -0.007 0.000 1.323 248 F CB -0.368 38.616 39.000 -0.028 0.000 1.028 248 F HN 0.014 nan 8.300 nan 0.000 0.492 249 D N 0.148 120.643 120.400 0.158 0.000 2.117 249 D HA -0.128 4.507 4.640 -0.009 0.000 0.197 249 D C 2.527 178.867 176.300 0.066 0.000 0.987 249 D CA 1.260 55.316 54.000 0.093 0.000 0.829 249 D CB -0.487 40.352 40.800 0.065 0.000 0.961 249 D HN 0.115 nan 8.370 nan 0.000 0.460 250 V N 1.059 121.001 119.914 0.047 0.000 2.427 250 V HA -0.216 3.899 4.120 -0.009 0.000 0.248 250 V C 2.322 178.435 176.094 0.033 0.000 1.051 250 V CA 1.117 63.437 62.300 0.035 0.000 1.048 250 V CB -0.341 31.495 31.823 0.021 0.000 0.666 250 V HN 0.119 nan 8.190 nan 0.000 0.456 251 M N 0.267 119.887 119.600 0.033 0.000 2.159 251 M HA -0.133 4.342 4.480 -0.009 0.000 0.263 251 M C 2.164 178.495 176.300 0.052 0.000 1.063 251 M CA 1.767 57.090 55.300 0.039 0.000 1.110 251 M CB -0.722 31.910 32.600 0.053 0.000 1.374 251 M HN 0.194 nan 8.290 nan 0.000 0.411 252 R N -0.363 120.176 120.500 0.065 0.000 2.075 252 R HA -0.097 4.238 4.340 -0.009 0.000 0.232 252 R C 2.041 178.368 176.300 0.044 0.000 1.126 252 R CA 1.507 57.640 56.100 0.055 0.000 0.963 252 R CB -0.423 29.911 30.300 0.057 0.000 0.858 252 R HN 0.460 nan 8.270 nan 0.000 0.435 253 L N 0.272 121.522 121.223 0.045 0.000 2.046 253 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 253 L C 2.443 179.338 176.870 0.041 0.000 1.077 253 L CA 0.955 55.821 54.840 0.045 0.000 0.747 253 L CB -0.384 41.704 42.059 0.048 0.000 0.896 253 L HN 0.079 nan 8.230 nan 0.000 0.432 254 V N -0.083 119.853 119.914 0.036 0.000 2.307 254 V HA -0.279 3.836 4.120 -0.009 0.000 0.245 254 V C 2.459 178.570 176.094 0.030 0.000 1.045 254 V CA 1.760 64.078 62.300 0.030 0.000 1.024 254 V CB -0.476 31.360 31.823 0.022 0.000 0.651 254 V HN 0.394 nan 8.190 nan 0.000 0.449 255 K N -0.282 120.137 120.400 0.031 0.000 2.147 255 K HA -0.143 4.172 4.320 -0.009 0.000 0.205 255 K C 1.926 178.543 176.600 0.028 0.000 1.049 255 K CA 1.170 57.474 56.287 0.028 0.000 0.936 255 K CB -0.070 32.448 32.500 0.030 0.000 0.722 255 K HN 0.399 nan 8.250 nan 0.000 0.446 256 E N 0.593 120.812 120.200 0.032 0.000 2.489 256 E HA -0.040 4.305 4.350 -0.009 0.000 0.193 256 E C -0.531 176.093 176.600 0.040 0.000 1.057 256 E CA 0.236 56.655 56.400 0.033 0.000 0.866 256 E CB 0.273 29.994 29.700 0.034 0.000 0.916 256 E HN 0.250 nan 8.360 nan 0.000 0.500 257 E N -0.490 119.735 120.200 0.042 0.000 2.297 257 E HA -0.268 4.076 4.350 -0.009 0.000 0.228 257 E C 0.637 177.276 176.600 0.066 0.000 1.213 257 E CA 0.315 56.746 56.400 0.051 0.000 0.712 257 E CB -1.240 28.491 29.700 0.051 0.000 1.202 257 E HN 0.315 nan 8.360 nan 0.000 0.376 258 A N -0.053 122.806 122.820 0.064 0.000 1.984 258 A HA 0.247 4.562 4.320 -0.009 0.000 0.214 258 A C 1.084 178.719 177.584 0.086 0.000 1.173 258 A CA 1.179 53.261 52.037 0.075 0.000 0.673 258 A CB 0.494 19.533 19.000 0.065 0.000 0.830 258 A HN 0.489 nan 8.150 nan 0.000 0.453 259 V N -4.631 115.333 119.914 0.083 0.000 3.141 259 V HA 0.534 4.649 4.120 -0.009 0.000 0.312 259 V C -0.351 175.807 176.094 0.106 0.000 1.157 259 V CA -0.541 61.820 62.300 0.103 0.000 1.041 259 V CB 1.639 33.527 31.823 0.108 0.000 1.071 259 V HN 0.154 nan 8.190 nan 0.000 0.441 260 D N -0.856 119.638 120.400 0.156 0.000 2.338 260 D HA 0.183 4.818 4.640 -0.009 0.000 0.208 260 D C -0.526 175.851 176.300 0.128 0.000 0.997 260 D CA 1.438 55.530 54.000 0.154 0.000 0.880 260 D CB 0.660 41.612 40.800 0.252 0.000 0.980 260 D HN 0.590 nan 8.370 nan 0.000 0.509 261 Y N -0.290 120.064 120.300 0.089 0.000 2.605 261 Y HA 0.429 4.974 4.550 -0.009 0.000 0.343 261 Y C -0.429 175.522 175.900 0.085 0.000 1.036 261 Y CA -0.907 57.252 58.100 0.099 0.000 1.065 261 Y CB 2.374 40.908 38.460 0.123 0.000 1.288 261 Y HN -0.424 nan 8.280 nan 0.000 0.481 262 V N 2.516 122.596 119.914 0.276 0.000 2.525 262 V HA 0.286 4.401 4.120 -0.009 0.000 0.299 262 V C -1.031 175.206 176.094 0.239 0.000 1.034 262 V CA -1.045 61.372 62.300 0.195 0.000 0.863 262 V CB 1.730 33.632 31.823 0.131 0.000 0.999 262 V HN 0.698 nan 8.190 nan 0.000 0.423 263 N N 5.573 124.375 118.700 0.170 0.000 2.437 263 N HA 0.377 5.112 4.740 -0.009 0.000 0.243 263 N C -0.628 174.936 175.510 0.090 0.000 1.041 263 N CA -0.159 52.972 53.050 0.134 0.000 0.940 263 N CB 0.524 39.051 38.487 0.068 0.000 1.133 263 N HN 0.618 nan 8.380 nan 0.000 0.506 264 I N 2.801 123.438 120.570 0.112 0.000 2.428 264 I HA 0.187 4.352 4.170 -0.009 0.000 0.289 264 I C 0.421 176.496 176.117 -0.070 0.000 1.019 264 I CA -0.229 61.104 61.300 0.055 0.000 1.351 264 I CB 0.763 38.869 38.000 0.177 0.000 1.412 264 I HN 0.269 nan 8.210 nan 0.000 0.513 265 K N 6.301 126.651 120.400 -0.082 0.000 2.471 265 K HA 0.378 4.693 4.320 -0.009 0.000 0.252 265 K C 0.427 176.942 176.600 -0.141 0.000 0.938 265 K CA -0.660 55.557 56.287 -0.118 0.000 0.796 265 K CB 2.363 34.820 32.500 -0.073 0.000 1.161 265 K HN 0.529 nan 8.250 nan 0.000 0.425 266 L N 1.952 123.055 121.223 -0.200 0.000 2.191 266 L HA -0.158 4.177 4.340 -0.009 0.000 0.212 266 L C 1.817 178.617 176.870 -0.115 0.000 1.103 266 L CA 0.986 55.703 54.840 -0.206 0.000 0.769 266 L CB -0.262 41.651 42.059 -0.243 0.000 0.908 266 L HN 0.689 nan 8.230 nan 0.000 0.438 267 M N -0.465 119.083 119.600 -0.086 0.000 2.460 267 M HA -0.116 4.359 4.480 -0.009 0.000 0.263 267 M C 1.910 178.198 176.300 -0.020 0.000 1.071 267 M CA 1.495 56.771 55.300 -0.040 0.000 1.096 267 M CB -0.673 31.911 32.600 -0.027 0.000 1.408 267 M HN 0.222 nan 8.290 nan 0.000 0.463 268 K N -1.026 119.355 120.400 -0.031 0.000 2.214 268 K HA 0.113 4.428 4.320 -0.009 0.000 0.201 268 K C 1.922 178.520 176.600 -0.003 0.000 1.049 268 K CA 0.888 57.169 56.287 -0.010 0.000 0.978 268 K CB 0.314 32.807 32.500 -0.013 0.000 0.842 268 K HN 0.134 nan 8.250 nan 0.000 0.474 269 S N -0.117 115.564 115.700 -0.032 0.000 2.497 269 S HA 0.195 4.660 4.470 -0.009 0.000 0.218 269 S C 0.593 175.163 174.600 -0.050 0.000 1.023 269 S CA 0.249 58.430 58.200 -0.031 0.000 0.913 269 S CB 0.829 64.001 63.200 -0.047 0.000 0.800 269 S HN 0.547 nan 8.310 nan 0.000 0.505 270 G N 1.978 110.729 108.800 -0.083 0.000 2.829 270 G HA2 -0.176 3.779 3.960 -0.009 0.000 0.628 270 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.628 270 G C 0.261 175.064 174.900 -0.161 0.000 1.412 270 G CA -0.348 44.687 45.100 -0.109 0.000 0.864 270 G HN 0.107 nan 8.290 nan 0.000 0.544 271 I N 1.405 121.853 120.570 -0.203 0.000 2.252 271 I HA -0.148 4.017 4.170 -0.009 0.000 0.245 271 I C 3.165 179.262 176.117 -0.033 0.000 1.102 271 I CA 2.577 63.804 61.300 -0.121 0.000 1.385 271 I CB -1.780 36.168 38.000 -0.087 0.000 1.064 271 I HN 0.872 nan 8.210 nan 0.000 0.414 272 S N 1.384 116.967 115.700 -0.195 0.000 2.354 272 S HA -0.250 4.215 4.470 -0.009 0.000 0.219 272 S C 1.706 176.348 174.600 0.071 0.000 1.035 272 S CA 1.776 59.995 58.200 0.032 0.000 1.037 272 S CB -0.947 62.254 63.200 0.001 0.000 0.956 272 S HN 0.338 nan 8.310 nan 0.000 0.428 273 D N 2.415 122.818 120.400 0.005 0.000 2.178 273 D HA 0.128 4.763 4.640 -0.009 0.000 0.201 273 D C 2.235 178.549 176.300 0.022 0.000 0.980 273 D CA 1.282 55.278 54.000 -0.008 0.000 0.842 273 D CB -0.563 40.223 40.800 -0.024 0.000 0.948 273 D HN 0.555 nan 8.370 nan 0.000 0.472 274 A N 0.338 123.164 122.820 0.010 0.000 1.883 274 A HA -0.155 4.159 4.320 -0.009 0.000 0.217 274 A C 2.199 179.952 177.584 0.282 0.000 1.186 274 A CA 1.021 53.076 52.037 0.030 0.000 0.624 274 A CB -0.863 17.935 19.000 -0.336 0.000 0.822 274 A HN 0.222 nan 8.150 nan 0.000 0.444 275 L N -0.826 120.620 121.223 0.373 0.000 2.079 275 L HA -0.230 4.105 4.340 -0.009 0.000 0.210 275 L C 3.098 180.081 176.870 0.189 0.000 1.081 275 L CA 1.086 56.145 54.840 0.366 0.000 0.752 275 L CB -0.530 41.730 42.059 0.336 0.000 0.896 275 L HN 0.468 nan 8.230 nan 0.000 0.433 276 A N 0.243 123.138 122.820 0.124 0.000 1.902 276 A HA -0.171 4.144 4.320 -0.009 0.000 0.217 276 A C 2.196 179.800 177.584 0.032 0.000 1.181 276 A CA 1.458 53.522 52.037 0.045 0.000 0.623 276 A CB -0.624 18.363 19.000 -0.023 0.000 0.818 276 A HN 0.354 nan 8.150 nan 0.000 0.443 277 I N -0.447 120.154 120.570 0.052 0.000 2.286 277 I HA -0.215 3.950 4.170 -0.009 0.000 0.248 277 I C 2.331 178.482 176.117 0.057 0.000 1.115 277 I CA 0.993 62.323 61.300 0.050 0.000 1.392 277 I CB -0.324 37.718 38.000 0.071 0.000 1.065 277 I HN 0.150 nan 8.210 nan 0.000 0.418 278 V N 0.660 120.630 119.914 0.094 0.000 2.287 278 V HA -0.256 3.859 4.120 -0.009 0.000 0.248 278 V C 2.539 178.625 176.094 -0.012 0.000 1.053 278 V CA 1.794 64.110 62.300 0.027 0.000 1.027 278 V CB -0.586 31.262 31.823 0.041 0.000 0.646 278 V HN 0.398 nan 8.190 nan 0.000 0.447 279 E N -0.090 120.116 120.200 0.010 0.000 2.077 279 E HA -0.160 4.185 4.350 -0.009 0.000 0.193 279 E C 2.151 178.744 176.600 -0.013 0.000 0.989 279 E CA 1.355 57.751 56.400 -0.006 0.000 0.800 279 E CB -0.361 29.344 29.700 0.007 0.000 0.746 279 E HN 0.580 nan 8.360 nan 0.000 0.452 280 I N 1.204 121.769 120.570 -0.008 0.000 2.127 280 I HA -0.302 3.863 4.170 -0.009 0.000 0.241 280 I C 2.514 178.621 176.117 -0.016 0.000 1.075 280 I CA 1.261 62.554 61.300 -0.012 0.000 1.334 280 I CB -0.431 37.562 38.000 -0.012 0.000 1.040 280 I HN 0.012 nan 8.210 nan 0.000 0.405 281 A N 0.678 123.486 122.820 -0.019 0.000 1.865 281 A HA -0.250 4.064 4.320 -0.009 0.000 0.217 281 A C 2.127 179.679 177.584 -0.053 0.000 1.191 281 A CA 1.914 53.930 52.037 -0.036 0.000 0.623 281 A CB -0.761 18.213 19.000 -0.044 0.000 0.826 281 A HN 0.509 nan 8.150 nan 0.000 0.444 282 E N 0.069 120.234 120.200 -0.059 0.000 2.472 282 E HA -0.027 4.318 4.350 -0.009 0.000 0.200 282 E C 1.172 177.747 176.600 -0.042 0.000 1.046 282 E CA 0.814 57.177 56.400 -0.061 0.000 0.871 282 E CB -0.067 29.592 29.700 -0.068 0.000 0.806 282 E HN 0.522 nan 8.360 nan 0.000 0.533 283 S N -0.231 115.451 115.700 -0.031 0.000 2.539 283 S HA 0.024 4.489 4.470 -0.009 0.000 0.221 283 S C 1.176 175.765 174.600 -0.018 0.000 0.987 283 S CA 0.065 58.252 58.200 -0.021 0.000 0.929 283 S CB 0.672 63.863 63.200 -0.015 0.000 0.832 283 S HN 0.222 nan 8.310 nan 0.000 0.492 284 S N -0.262 115.425 115.700 -0.022 0.000 2.960 284 S HA 0.486 4.951 4.470 -0.009 0.000 0.256 284 S C 1.074 175.662 174.600 -0.021 0.000 1.017 284 S CA 0.223 58.413 58.200 -0.015 0.000 1.144 284 S CB 0.354 63.549 63.200 -0.008 0.000 1.109 284 S HN 0.606 nan 8.310 nan 0.000 0.638 285 G N 1.127 109.907 108.800 -0.034 0.000 2.143 285 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.248 285 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.248 285 G C -0.243 174.620 174.900 -0.062 0.000 0.991 285 G CA 0.328 45.403 45.100 -0.042 0.000 0.689 285 G HN 0.619 nan 8.290 nan 0.000 0.522 286 L N 0.557 121.737 121.223 -0.072 0.000 2.312 286 L HA 0.651 4.986 4.340 -0.009 0.000 0.281 286 L C 0.510 177.267 176.870 -0.189 0.000 1.070 286 L CA -0.593 54.186 54.840 -0.101 0.000 0.805 286 L CB 0.899 42.926 42.059 -0.054 0.000 1.174 286 L HN 0.030 nan 8.230 nan 0.000 0.434 287 K N 4.541 124.721 120.400 -0.367 0.000 2.095 287 K HA 0.642 4.957 4.320 -0.009 0.000 0.252 287 K C -1.121 175.186 176.600 -0.490 0.000 0.977 287 K CA -0.588 55.336 56.287 -0.605 0.000 0.900 287 K CB 1.658 33.412 32.500 -1.244 0.000 1.060 287 K HN 0.515 nan 8.250 nan 0.000 0.449 288 L N 2.000 123.109 121.223 -0.190 0.000 2.371 288 L HA 0.583 4.918 4.340 -0.009 0.000 0.262 288 L C -0.291 176.920 176.870 0.568 0.000 1.006 288 L CA -0.959 54.015 54.840 0.223 0.000 0.818 288 L CB 1.998 44.120 42.059 0.104 0.000 1.354 288 L HN 0.634 nan 8.230 nan 0.000 0.415 289 M N 1.579 121.563 119.600 0.640 0.000 2.593 289 M HA 0.692 5.167 4.480 -0.009 0.000 0.290 289 M C -1.725 174.667 176.300 0.153 0.000 1.244 289 M CA -0.639 54.920 55.300 0.431 0.000 0.857 289 M CB 3.002 35.785 32.600 0.305 0.000 1.738 289 M HN 0.546 nan 8.290 nan 0.000 0.461 290 I N 1.346 121.738 120.570 -0.295 0.000 2.509 290 I HA 0.841 5.006 4.170 -0.009 0.000 0.293 290 I C -0.519 175.461 176.117 -0.229 0.000 1.020 290 I CA -0.279 60.703 61.300 -0.529 0.000 1.088 290 I CB 1.984 39.225 38.000 -1.265 0.000 1.267 290 I HN 0.992 nan 8.210 nan 0.000 0.430 291 G N 5.074 113.779 108.800 -0.157 0.000 3.209 291 G HA2 0.745 4.700 3.960 -0.009 0.000 0.236 291 G HA3 0.745 4.700 3.960 -0.009 0.000 0.236 291 G C -1.092 173.753 174.900 -0.092 0.000 1.329 291 G CA -0.265 44.783 45.100 -0.087 0.000 1.015 291 G HN 0.925 nan 8.290 nan 0.000 0.571 292 C N -2.849 116.417 119.300 -0.055 0.000 3.314 292 C HA 0.801 5.256 4.460 -0.009 0.000 0.344 292 C C 0.502 175.478 174.990 -0.022 0.000 1.461 292 C CA -0.731 58.256 59.018 -0.052 0.000 1.249 292 C CB 0.849 28.562 27.740 -0.046 0.000 1.632 292 C HN 0.625 nan 8.230 nan 0.000 0.452 293 M N 1.049 120.641 119.600 -0.013 0.000 2.368 293 M HA 0.388 4.863 4.480 -0.009 0.000 0.146 293 M C 1.372 177.700 176.300 0.045 0.000 1.502 293 M CA 1.373 56.683 55.300 0.016 0.000 1.424 293 M CB -0.968 31.643 32.600 0.018 0.000 0.768 293 M HN 1.094 nan 8.290 nan 0.000 0.541 294 G N 0.813 109.643 108.800 0.049 0.000 4.432 294 G HA2 0.373 4.328 3.960 -0.009 0.000 0.294 294 G HA3 0.373 4.328 3.960 -0.009 0.000 0.294 294 G C -0.648 174.247 174.900 -0.008 0.000 1.141 294 G CA -0.226 44.915 45.100 0.068 0.000 0.895 294 G HN 0.317 nan 8.290 nan 0.000 0.548 295 E N 1.186 121.360 120.200 -0.043 0.000 2.415 295 E HA 0.333 4.678 4.350 -0.009 0.000 0.262 295 E C 1.051 177.535 176.600 -0.193 0.000 1.038 295 E CA 0.172 56.509 56.400 -0.105 0.000 0.921 295 E CB 0.923 30.556 29.700 -0.111 0.000 0.950 295 E HN 0.398 nan 8.360 nan 0.000 0.438 296 S N 0.849 116.343 115.700 -0.343 0.000 2.694 296 S HA 0.147 4.612 4.470 -0.009 0.000 0.278 296 S C 1.320 175.743 174.600 -0.294 0.000 1.152 296 S CA -0.147 57.723 58.200 -0.550 0.000 1.010 296 S CB 1.202 63.655 63.200 -1.244 0.000 1.104 296 S HN 0.558 nan 8.310 nan 0.000 0.547 297 S N 0.402 115.952 115.700 -0.249 0.000 2.374 297 S HA -0.203 4.262 4.470 -0.009 0.000 0.227 297 S C 1.785 176.207 174.600 -0.296 0.000 1.037 297 S CA 1.409 59.461 58.200 -0.245 0.000 1.024 297 S CB -1.103 61.841 63.200 -0.426 0.000 0.861 297 S HN 0.724 nan 8.310 nan 0.000 0.456 298 L N 1.358 122.409 121.223 -0.286 0.000 2.201 298 L HA 0.154 4.489 4.340 -0.009 0.000 0.212 298 L C 2.381 179.165 176.870 -0.144 0.000 1.105 298 L CA 1.262 55.986 54.840 -0.193 0.000 0.775 298 L CB -0.764 41.207 42.059 -0.147 0.000 0.913 298 L HN 0.483 nan 8.230 nan 0.000 0.440 299 G N -0.384 108.312 108.800 -0.172 0.000 2.426 299 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.214 299 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.214 299 G C 1.381 176.147 174.900 -0.222 0.000 1.156 299 G CA 0.456 45.452 45.100 -0.174 0.000 0.802 299 G HN 0.287 nan 8.290 nan 0.000 0.534 300 I N 1.522 121.960 120.570 -0.220 0.000 2.493 300 I HA -0.068 4.097 4.170 -0.009 0.000 0.254 300 I C 2.239 178.175 176.117 -0.303 0.000 1.160 300 I CA 0.618 61.751 61.300 -0.277 0.000 1.445 300 I CB -0.314 37.429 38.000 -0.428 0.000 1.086 300 I HN 0.189 nan 8.210 nan 0.000 0.433 301 N N 0.361 118.977 118.700 -0.139 0.000 2.137 301 N HA -0.268 4.467 4.740 -0.009 0.000 0.190 301 N C 1.817 177.186 175.510 -0.233 0.000 1.017 301 N CA 1.704 54.754 53.050 0.000 0.000 0.859 301 N CB -0.059 38.542 38.487 0.190 0.000 1.002 301 N HN 0.472 nan 8.380 nan 0.000 0.428 302 Q N -0.712 118.724 119.800 -0.607 0.000 2.061 302 Q HA -0.089 4.246 4.340 -0.009 0.000 0.204 302 Q C 2.024 177.781 176.000 -0.406 0.000 0.984 302 Q CA 1.781 56.885 55.803 -1.164 0.000 0.846 302 Q CB -0.132 27.993 28.738 -1.022 0.000 0.902 302 Q HN 0.339 nan 8.270 nan 0.000 0.421 303 S N 0.070 115.602 115.700 -0.279 0.000 2.387 303 S HA -0.069 4.396 4.470 -0.009 0.000 0.226 303 S C 2.139 176.688 174.600 -0.085 0.000 1.026 303 S CA 0.709 58.827 58.200 -0.137 0.000 0.972 303 S CB -0.042 63.041 63.200 -0.196 0.000 0.814 303 S HN 0.130 nan 8.310 nan 0.000 0.477 304 V N 1.931 121.688 119.914 -0.262 0.000 2.287 304 V HA -0.214 3.901 4.120 -0.009 0.000 0.248 304 V C 2.262 178.230 176.094 -0.210 0.000 1.053 304 V CA 1.717 63.785 62.300 -0.388 0.000 1.027 304 V CB -0.734 30.547 31.823 -0.903 0.000 0.646 304 V HN 0.566 nan 8.190 nan 0.000 0.447 305 H N -1.721 117.327 119.070 -0.037 0.000 2.387 305 H HA -0.149 4.401 4.556 -0.009 0.000 0.299 305 H C 2.198 177.605 175.328 0.132 0.000 1.090 305 H CA 2.103 58.200 56.048 0.082 0.000 1.332 305 H CB -0.207 29.715 29.762 0.268 0.000 1.386 305 H HN 0.475 nan 8.280 nan 0.000 0.516 306 F N 1.276 121.346 119.950 0.200 0.000 2.102 306 F HA -0.167 4.355 4.527 -0.008 0.000 0.298 306 F C 2.657 178.594 175.800 0.229 0.000 1.105 306 F CA 1.337 59.462 58.000 0.208 0.000 1.239 306 F CB -0.250 38.858 39.000 0.180 0.000 0.991 306 F HN 0.086 nan 8.300 nan 0.000 0.474 307 A N 0.369 123.414 122.820 0.375 0.000 1.902 307 A HA -0.118 4.197 4.320 -0.009 0.000 0.217 307 A C 2.261 179.962 177.584 0.194 0.000 1.181 307 A CA 1.729 54.022 52.037 0.427 0.000 0.623 307 A CB -1.128 18.067 19.000 0.325 0.000 0.818 307 A HN 0.475 nan 8.150 nan 0.000 0.443 308 L N -0.782 120.454 121.223 0.022 0.000 1.994 308 L HA -0.109 4.226 4.340 -0.009 0.000 0.208 308 L C 2.910 179.742 176.870 -0.063 0.000 1.071 308 L CA 1.201 56.004 54.840 -0.062 0.000 0.745 308 L CB -0.989 40.968 42.059 -0.170 0.000 0.892 308 L HN 0.484 nan 8.230 nan 0.000 0.431 309 G N -0.194 108.558 108.800 -0.079 0.000 2.459 309 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.217 309 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.217 309 G C 1.694 176.523 174.900 -0.118 0.000 1.183 309 G CA 1.591 46.630 45.100 -0.100 0.000 0.776 309 G HN 0.459 nan 8.290 nan 0.000 0.552 310 T N -2.018 112.419 114.554 -0.195 0.000 2.896 310 T HA 0.275 4.620 4.350 -0.009 0.000 0.263 310 T C 2.100 176.720 174.700 -0.133 0.000 1.050 310 T CA 1.178 63.147 62.100 -0.219 0.000 1.140 310 T CB -0.509 68.127 68.868 -0.387 0.000 0.877 310 T HN 1.502 nan 8.240 nan 0.000 0.457 311 G N 1.269 110.040 108.800 -0.048 0.000 2.258 311 G HA2 -0.145 3.810 3.960 -0.009 0.000 0.274 311 G HA3 -0.145 3.810 3.960 -0.009 0.000 0.274 311 G C 0.839 175.682 174.900 -0.094 0.000 1.021 311 G CA 0.280 45.379 45.100 -0.002 0.000 0.798 311 G HN 1.194 nan 8.290 nan 0.000 0.507 312 A N -1.205 121.439 122.820 -0.293 0.000 2.218 312 A HA 0.636 4.951 4.320 -0.009 0.000 0.209 312 A C 0.608 177.778 177.584 -0.690 0.000 1.168 312 A CA 0.403 52.107 52.037 -0.555 0.000 0.804 312 A CB 0.048 18.607 19.000 -0.735 0.000 0.834 312 A HN 0.543 nan 8.150 nan 0.000 0.482 313 F N -0.573 119.387 119.950 0.016 0.000 2.421 313 F HA 0.426 4.948 4.527 -0.009 0.000 0.337 313 F C 1.213 176.902 175.800 -0.184 0.000 1.105 313 F CA -0.885 57.060 58.000 -0.092 0.000 1.049 313 F CB 1.075 39.937 39.000 -0.231 0.000 1.139 313 F HN -0.010 nan 8.300 nan 0.000 0.479 314 E N 1.753 121.958 120.200 0.008 0.000 2.122 314 E HA 0.037 4.382 4.350 -0.009 0.000 0.190 314 E C -0.382 175.872 176.600 -0.577 0.000 0.977 314 E CA 1.005 57.271 56.400 -0.223 0.000 0.820 314 E CB 0.168 29.827 29.700 -0.069 0.000 0.770 314 E HN 0.371 nan 8.360 nan 0.000 0.462 315 F N -0.555 119.385 119.950 -0.017 0.000 2.576 315 F HA 0.337 4.859 4.527 -0.008 0.000 0.313 315 F C -0.463 175.139 175.800 -0.331 0.000 1.078 315 F CA -0.879 57.073 58.000 -0.080 0.000 0.921 315 F CB 1.508 40.509 39.000 0.002 0.000 1.232 315 F HN -0.183 nan 8.300 nan 0.000 0.459 316 H N -0.043 119.184 119.070 0.260 0.000 2.658 316 H HA 0.336 4.888 4.556 -0.008 0.000 0.337 316 H C -1.320 174.059 175.328 0.086 0.000 1.009 316 H CA -0.851 55.257 56.048 0.099 0.000 1.231 316 H CB 1.594 31.387 29.762 0.052 0.000 1.508 316 H HN 0.352 nan 8.280 nan 0.000 0.517 317 D N 4.146 124.610 120.400 0.107 0.000 2.590 317 D HA 0.170 4.805 4.640 -0.009 0.000 0.280 317 D C -0.775 175.551 176.300 0.043 0.000 1.197 317 D CA -0.332 53.707 54.000 0.065 0.000 0.967 317 D CB 0.037 40.848 40.800 0.019 0.000 0.987 317 D HN 0.501 nan 8.370 nan 0.000 0.508 318 L N 2.714 123.985 121.223 0.079 0.000 2.709 318 L HA 0.345 4.680 4.340 -0.009 0.000 0.236 318 L C 0.243 177.220 176.870 0.179 0.000 1.266 318 L CA -0.361 54.522 54.840 0.072 0.000 0.987 318 L CB 0.773 42.839 42.059 0.011 0.000 1.306 318 L HN 0.149 nan 8.230 nan 0.000 0.467 319 D N -1.970 118.503 120.400 0.122 0.000 2.433 319 D HA -0.071 4.564 4.640 -0.009 0.000 0.211 319 D C 1.654 177.992 176.300 0.063 0.000 1.114 319 D CA 0.570 54.618 54.000 0.080 0.000 0.837 319 D CB 0.309 41.080 40.800 -0.049 0.000 0.984 319 D HN 0.277 nan 8.370 nan 0.000 0.505 320 S N 1.373 117.142 115.700 0.115 0.000 2.387 320 S HA -0.333 4.132 4.470 -0.009 0.000 0.230 320 S C 1.990 176.602 174.600 0.019 0.000 1.035 320 S CA 1.513 59.745 58.200 0.054 0.000 1.014 320 S CB -1.207 62.014 63.200 0.036 0.000 0.836 320 S HN 0.595 nan 8.310 nan 0.000 0.466 321 H N 1.814 120.844 119.070 -0.067 0.000 2.462 321 H HA 0.177 4.728 4.556 -0.009 0.000 0.292 321 H C 1.894 177.204 175.328 -0.030 0.000 1.049 321 H CA 1.089 57.091 56.048 -0.077 0.000 1.334 321 H CB -0.798 28.964 29.762 0.001 0.000 1.404 321 H HN 0.474 nan 8.280 nan 0.000 0.544 322 L N 0.062 121.001 121.223 -0.472 0.000 2.478 322 L HA 0.018 4.353 4.340 -0.009 0.000 0.223 322 L C 1.893 178.672 176.870 -0.153 0.000 1.140 322 L CA 0.235 54.877 54.840 -0.331 0.000 0.842 322 L CB -0.200 41.677 42.059 -0.303 0.000 0.953 322 L HN 0.153 nan 8.230 nan 0.000 0.452 323 M N -0.538 118.979 119.600 -0.139 0.000 2.510 323 M HA 0.205 4.680 4.480 -0.009 0.000 0.256 323 M C 0.925 177.112 176.300 -0.189 0.000 1.132 323 M CA 0.684 55.927 55.300 -0.094 0.000 1.105 323 M CB -0.121 32.468 32.600 -0.020 0.000 1.375 323 M HN 0.098 nan 8.290 nan 0.000 0.477 324 L N 0.358 121.432 121.223 -0.249 0.000 2.416 324 L HA 0.352 4.687 4.340 -0.009 0.000 0.263 324 L C 0.197 177.020 176.870 -0.078 0.000 1.065 324 L CA -0.742 53.949 54.840 -0.248 0.000 0.798 324 L CB 0.709 42.600 42.059 -0.279 0.000 1.267 324 L HN -0.036 nan 8.230 nan 0.000 0.467 325 K N 1.180 121.577 120.400 -0.005 0.000 2.235 325 K HA 0.486 4.801 4.320 -0.009 0.000 0.266 325 K C -1.144 175.516 176.600 0.101 0.000 0.980 325 K CA -0.417 55.896 56.287 0.044 0.000 0.849 325 K CB 1.422 33.951 32.500 0.049 0.000 1.098 325 K HN 0.457 nan 8.250 nan 0.000 0.445 326 E N 2.539 122.791 120.200 0.086 0.000 2.274 326 E HA -0.008 4.337 4.350 -0.009 0.000 0.269 326 E C 0.176 176.825 176.600 0.082 0.000 0.891 326 E CA -0.273 56.194 56.400 0.111 0.000 0.784 326 E CB 1.755 31.516 29.700 0.102 0.000 1.225 326 E HN 0.692 nan 8.360 nan 0.000 0.412 327 E N 1.926 122.168 120.200 0.069 0.000 2.017 327 E HA -0.104 4.241 4.350 -0.009 0.000 0.193 327 E C 0.835 177.470 176.600 0.058 0.000 0.997 327 E CA 0.906 57.336 56.400 0.050 0.000 0.804 327 E CB 0.193 29.914 29.700 0.035 0.000 0.757 327 E HN 0.183 nan 8.360 nan 0.000 0.448 328 V N 1.097 121.047 119.914 0.060 0.000 2.459 328 V HA 0.301 4.416 4.120 -0.009 0.000 0.295 328 V C -0.839 175.311 176.094 0.093 0.000 1.029 328 V CA -0.955 61.387 62.300 0.070 0.000 0.874 328 V CB 1.039 32.884 31.823 0.036 0.000 0.985 328 V HN 0.262 nan 8.190 nan 0.000 0.438 329 F N 6.984 126.909 119.950 -0.042 0.000 2.529 329 F HA 0.393 4.915 4.527 -0.009 0.000 0.365 329 F C 1.152 176.900 175.800 -0.088 0.000 1.102 329 F CA 0.300 58.257 58.000 -0.072 0.000 1.271 329 F CB 0.620 39.554 39.000 -0.109 0.000 1.120 329 F HN 0.575 nan 8.300 nan 0.000 0.579 330 R N 3.631 123.688 120.500 -0.739 0.000 2.596 330 R HA 0.257 4.592 4.340 -0.009 0.000 0.369 330 R C 0.389 176.274 176.300 -0.692 0.000 1.042 330 R CA -0.133 55.642 56.100 -0.542 0.000 1.120 330 R CB 0.658 30.776 30.300 -0.303 0.000 1.353 330 R HN 0.750 nan 8.270 nan 0.000 0.564 331 G N 0.765 108.720 108.800 -1.408 0.000 2.425 331 G HA2 0.183 4.138 3.960 -0.009 0.000 0.302 331 G HA3 0.183 4.138 3.960 -0.009 0.000 0.302 331 G C -0.133 174.572 174.900 -0.325 0.000 1.159 331 G CA -0.571 44.042 45.100 -0.812 0.000 0.865 331 G HN 0.060 nan 8.290 nan 0.000 0.515 332 K N 1.045 121.512 120.400 0.113 0.000 3.141 332 K HA 0.272 4.587 4.320 -0.009 0.000 0.248 332 K C -0.931 175.926 176.600 0.429 0.000 1.282 332 K CA -0.073 56.371 56.287 0.260 0.000 1.251 332 K CB -0.281 32.416 32.500 0.328 0.000 1.533 332 K HN 0.468 nan 8.250 nan 0.000 0.409 333 F N -2.515 117.593 119.950 0.264 0.000 2.741 333 F HA 0.504 5.026 4.527 -0.008 0.000 0.313 333 F C -1.200 174.707 175.800 0.179 0.000 1.153 333 F CA -1.561 56.529 58.000 0.150 0.000 0.931 333 F CB 0.774 39.781 39.000 0.012 0.000 1.335 333 F HN -0.227 nan 8.300 nan 0.000 0.460 334 I N 2.132 122.835 120.570 0.223 0.000 2.353 334 I HA 0.353 4.518 4.170 -0.009 0.000 0.293 334 I C -0.789 175.406 176.117 0.130 0.000 0.992 334 I CA -0.630 60.680 61.300 0.016 0.000 1.268 334 I CB 1.668 39.678 38.000 0.017 0.000 1.387 334 I HN 0.592 nan 8.210 nan 0.000 0.478 335 Q N 5.160 124.889 119.800 -0.119 0.000 2.400 335 Q HA 0.247 4.581 4.340 -0.009 0.000 0.255 335 Q C -1.242 174.718 176.000 -0.067 0.000 1.008 335 Q CA -0.370 55.447 55.803 0.023 0.000 0.841 335 Q CB 1.002 29.715 28.738 -0.040 0.000 1.220 335 Q HN 0.466 nan 8.270 nan 0.000 0.474 336 D N 3.802 124.186 120.400 -0.027 0.000 2.462 336 D HA 0.514 5.148 4.640 -0.009 0.000 0.249 336 D C 0.615 176.856 176.300 -0.099 0.000 1.117 336 D CA 0.746 54.704 54.000 -0.070 0.000 0.900 336 D CB 0.140 40.905 40.800 -0.060 0.000 1.039 336 D HN 0.708 nan 8.370 nan 0.000 0.516 337 G N 4.816 113.540 108.800 -0.128 0.000 2.583 337 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.292 337 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.292 337 G C -1.443 173.280 174.900 -0.294 0.000 1.203 337 G CA 0.074 45.032 45.100 -0.236 0.000 0.987 337 G HN 0.493 nan 8.290 nan 0.000 0.554 338 P HA 0.160 nan 4.420 nan 0.000 0.236 338 P C 1.024 178.288 177.300 -0.060 0.000 1.177 338 P CA 0.703 63.589 63.100 -0.358 0.000 0.773 338 P CB 0.134 31.546 31.700 -0.480 0.000 0.878 339 R N -0.358 120.093 120.500 -0.081 0.000 2.532 339 R HA 0.653 4.987 4.340 -0.009 0.000 0.272 339 R C -0.025 176.275 176.300 0.001 0.000 1.032 339 R CA -0.309 55.767 56.100 -0.041 0.000 1.089 339 R CB 0.618 30.884 30.300 -0.056 0.000 1.098 339 R HN -0.015 nan 8.270 nan 0.000 0.526 340 M N 1.319 120.907 119.600 -0.021 0.000 2.378 340 M HA 0.473 4.948 4.480 -0.009 0.000 0.289 340 M C -0.778 175.507 176.300 -0.025 0.000 1.136 340 M CA -0.370 54.941 55.300 0.020 0.000 0.917 340 M CB 2.814 35.363 32.600 -0.085 0.000 1.669 340 M HN 0.435 nan 8.290 nan 0.000 0.461 341 R N 0.577 121.104 120.500 0.045 0.000 2.846 341 R HA 0.863 5.198 4.340 -0.009 0.000 0.263 341 R C -1.637 174.695 176.300 0.053 0.000 1.080 341 R CA -1.153 54.951 56.100 0.008 0.000 0.961 341 R CB 2.080 32.388 30.300 0.013 0.000 1.231 341 R HN 0.455 nan 8.270 nan 0.000 0.465 342 V N 0.881 120.808 119.914 0.021 0.000 2.881 342 V HA 0.419 4.534 4.120 -0.009 0.000 0.316 342 V C -0.322 175.831 176.094 0.099 0.000 1.070 342 V CA -0.550 61.785 62.300 0.059 0.000 0.976 342 V CB 1.914 33.732 31.823 -0.008 0.000 1.038 342 V HN 0.625 nan 8.190 nan 0.000 0.446 343 K N 0.000 120.474 120.400 0.123 0.000 2.780 343 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 343 K CA 0.000 56.350 56.287 0.105 0.000 0.838 343 K CB 0.000 32.551 32.500 0.086 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543