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 3p67_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKLFTPLKVG AVTAPNRVFM APLSRLRSIE PGDIPTPLMG EYYRQRASAG DATA SEQUENCE LIISEATQIS AQAKGYAGAP GLHSPEQIAA WKKITAGVHA EDGRIAVQLW DATA SEQUENCE HTGRISHSSI QPGGQAPVSA SALNANTRTS LRDENGNAIR VDTTTPRALE DATA SEQUENCE LDEIPGIVND FRQAVANARE AGFDLVELHS AHGYLLHQFL SPSSNQRTDQ DATA SEQUENCE YGGSVENRAR LVLEVVDAVC NEWSADRIGI RVSPIGTFQN VDNGPNEEAD DATA SEQUENCE ALYLIEELAK RGIAYLHMSE TDLAGGKPYS EAFRQKVRER FHGVIIGAGA DATA SEQUENCE YTAEKAEDLI GKGLIDAVAF GRDYIANPDL VARLQKKAEL NPQRPESFYG DATA SEQUENCE GGAEGYTDYP SL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.632 176.600 0.053 0.000 1.382 3 E CA 0.000 56.449 56.400 0.081 0.000 0.976 3 E CB 0.000 29.810 29.700 0.184 0.000 0.812 4 K N 1.320 121.710 120.400 -0.017 0.000 2.380 4 K HA 0.268 4.541 4.320 -0.078 0.000 0.198 4 K C 1.682 178.189 176.600 -0.155 0.000 1.070 4 K CA -0.081 56.175 56.287 -0.052 0.000 1.040 4 K CB 0.241 32.709 32.500 -0.053 0.000 0.903 4 K HN 0.452 nan 8.250 nan 0.000 0.549 5 L N -0.120 120.903 121.223 -0.334 0.000 2.187 5 L HA 0.011 4.305 4.340 -0.078 0.000 0.213 5 L C 0.735 177.160 176.870 -0.741 0.000 1.100 5 L CA 1.525 55.977 54.840 -0.646 0.000 0.765 5 L CB -0.218 41.235 42.059 -1.010 0.000 0.904 5 L HN 0.271 nan 8.230 nan 0.000 0.437 6 F N -1.132 118.829 119.950 0.020 0.000 2.850 6 F HA 0.160 4.672 4.527 -0.026 0.000 0.306 6 F C 0.933 176.746 175.800 0.022 0.000 1.162 6 F CA -0.680 57.335 58.000 0.025 0.000 1.327 6 F CB -0.343 38.668 39.000 0.019 0.000 0.953 6 F HN -0.138 nan 8.300 nan 0.000 0.507 7 T N -2.156 112.441 114.554 0.072 0.000 2.888 7 T HA 0.602 4.906 4.350 -0.078 0.000 0.284 7 T C -2.897 171.828 174.700 0.041 0.000 1.017 7 T CA -2.842 59.293 62.100 0.058 0.000 1.022 7 T CB 2.444 71.330 68.868 0.030 0.000 1.013 7 T HN -0.267 nan 8.240 nan 0.000 0.465 8 P HA 0.431 nan 4.420 nan 0.000 0.270 8 P C -1.114 176.206 177.300 0.033 0.000 1.223 8 P CA -0.607 62.521 63.100 0.046 0.000 0.785 8 P CB 0.354 32.078 31.700 0.039 0.000 0.923 9 L N 1.012 122.264 121.223 0.048 0.000 2.505 9 L HA 0.443 4.736 4.340 -0.078 0.000 0.266 9 L C -0.646 176.255 176.870 0.051 0.000 0.954 9 L CA -0.889 53.977 54.840 0.043 0.000 0.852 9 L CB 1.861 43.951 42.059 0.052 0.000 1.282 9 L HN 0.063 nan 8.230 nan 0.000 0.403 10 K N 3.411 123.831 120.400 0.033 0.000 2.349 10 K HA 0.552 4.826 4.320 -0.078 0.000 0.288 10 K C -1.319 175.308 176.600 0.045 0.000 1.058 10 K CA -0.112 56.191 56.287 0.027 0.000 0.953 10 K CB 0.657 33.164 32.500 0.011 0.000 0.997 10 K HN 0.458 nan 8.250 nan 0.000 0.477 11 V N 5.896 125.839 119.914 0.048 0.000 2.289 11 V HA 0.383 4.456 4.120 -0.078 0.000 0.272 11 V C 0.971 177.094 176.094 0.048 0.000 1.026 11 V CA -0.050 62.298 62.300 0.080 0.000 0.807 11 V CB 0.025 31.904 31.823 0.094 0.000 1.044 11 V HN 1.123 nan 8.190 nan 0.000 0.443 12 G N 4.784 113.603 108.800 0.033 0.000 2.660 12 G HA2 -0.271 3.642 3.960 -0.078 0.000 0.321 12 G HA3 -0.271 3.642 3.960 -0.078 0.000 0.321 12 G C 1.157 176.029 174.900 -0.048 0.000 1.246 12 G CA 0.771 45.856 45.100 -0.025 0.000 1.000 12 G HN 1.429 nan 8.290 nan 0.000 0.550 13 A N -0.172 122.595 122.820 -0.087 0.000 2.206 13 A HA 0.512 4.786 4.320 -0.078 0.000 0.211 13 A C 1.348 178.901 177.584 -0.052 0.000 1.158 13 A CA 2.462 54.450 52.037 -0.083 0.000 0.761 13 A CB -0.712 18.208 19.000 -0.132 0.000 0.801 13 A HN 2.224 nan 8.150 nan 0.000 0.473 14 V N -4.848 115.042 119.914 -0.040 0.000 3.126 14 V HA 0.780 4.854 4.120 -0.078 0.000 0.314 14 V C -0.526 175.559 176.094 -0.015 0.000 1.138 14 V CA -0.615 61.668 62.300 -0.029 0.000 1.034 14 V CB 1.624 33.427 31.823 -0.034 0.000 1.075 14 V HN -0.042 nan 8.190 nan 0.000 0.442 15 T N 2.396 116.943 114.554 -0.011 0.000 2.791 15 T HA 0.754 5.058 4.350 -0.078 0.000 0.288 15 T C 0.029 174.734 174.700 0.008 0.000 0.999 15 T CA 0.186 62.289 62.100 0.005 0.000 0.952 15 T CB 1.053 69.926 68.868 0.007 0.000 0.938 15 T HN 1.336 nan 8.240 nan 0.000 0.444 16 A N 5.347 128.183 122.820 0.026 0.000 2.409 16 A HA 0.534 4.807 4.320 -0.078 0.000 0.262 16 A C -1.192 176.437 177.584 0.074 0.000 1.113 16 A CA -1.401 50.662 52.037 0.044 0.000 0.790 16 A CB 0.302 19.375 19.000 0.121 0.000 1.046 16 A HN 0.525 nan 8.150 nan 0.000 0.496 17 P HA -0.017 nan 4.420 nan 0.000 0.236 17 P C -0.314 177.053 177.300 0.112 0.000 1.177 17 P CA 0.893 64.041 63.100 0.080 0.000 0.773 17 P CB -0.117 31.626 31.700 0.072 0.000 0.878 18 N N -1.769 117.017 118.700 0.142 0.000 2.934 18 N HA 0.299 4.992 4.740 -0.078 0.000 0.253 18 N C -0.228 175.374 175.510 0.154 0.000 1.466 18 N CA -0.981 52.151 53.050 0.136 0.000 0.858 18 N CB 0.538 39.146 38.487 0.202 0.000 1.459 18 N HN -0.406 nan 8.380 nan 0.000 0.532 19 R N -0.515 119.977 120.500 -0.015 0.000 2.507 19 R HA 0.361 4.655 4.340 -0.078 0.000 0.298 19 R C -0.638 175.493 176.300 -0.283 0.000 0.999 19 R CA -0.232 55.733 56.100 -0.226 0.000 1.082 19 R CB 0.426 30.538 30.300 -0.314 0.000 1.246 19 R HN 0.327 nan 8.270 nan 0.000 0.553 20 V N 2.876 122.832 119.914 0.071 0.000 2.320 20 V HA 0.252 4.325 4.120 -0.078 0.000 0.265 20 V C -0.475 175.936 176.094 0.530 0.000 1.048 20 V CA -0.265 62.194 62.300 0.265 0.000 0.865 20 V CB 0.095 32.092 31.823 0.288 0.000 1.043 20 V HN 0.043 nan 8.190 nan 0.000 0.474 21 F N 3.603 123.603 119.950 0.083 0.000 2.432 21 F HA 0.560 5.051 4.527 -0.060 0.000 0.329 21 F C 0.359 176.182 175.800 0.039 0.000 1.076 21 F CA -2.031 55.949 58.000 -0.033 0.000 1.018 21 F CB 1.740 40.601 39.000 -0.232 0.000 1.201 21 F HN 0.348 nan 8.300 nan 0.000 0.489 22 M N 2.786 122.345 119.600 -0.070 0.000 2.084 22 M HA 0.582 5.016 4.480 -0.078 0.000 0.351 22 M C -0.318 175.954 176.300 -0.048 0.000 1.240 22 M CA -0.416 54.705 55.300 -0.297 0.000 1.083 22 M CB 0.524 32.623 32.600 -0.835 0.000 1.593 22 M HN 0.678 nan 8.290 nan 0.000 0.463 23 A N 7.429 130.297 122.820 0.080 0.000 2.425 23 A HA 0.504 4.777 4.320 -0.078 0.000 0.242 23 A C -2.465 175.164 177.584 0.074 0.000 1.077 23 A CA -1.161 50.945 52.037 0.114 0.000 0.781 23 A CB -0.625 18.459 19.000 0.140 0.000 1.020 23 A HN 0.648 nan 8.150 nan 0.000 0.494 24 P HA 0.289 nan 4.420 nan 0.000 0.271 24 P C -1.170 176.146 177.300 0.026 0.000 1.226 24 P CA 0.509 63.614 63.100 0.009 0.000 0.765 24 P CB 0.337 31.975 31.700 -0.103 0.000 0.835 25 L N 2.474 123.733 121.223 0.060 0.000 2.457 25 L HA 0.219 4.512 4.340 -0.078 0.000 0.266 25 L C 0.240 177.142 176.870 0.053 0.000 0.979 25 L CA -0.473 54.397 54.840 0.050 0.000 0.857 25 L CB 1.640 43.729 42.059 0.050 0.000 1.213 25 L HN 0.178 nan 8.230 nan 0.000 0.418 26 S N 2.823 118.540 115.700 0.027 0.000 2.509 26 S HA 0.170 4.594 4.470 -0.078 0.000 0.287 26 S C 0.961 175.632 174.600 0.119 0.000 1.248 26 S CA -0.450 57.778 58.200 0.046 0.000 1.089 26 S CB 0.325 63.525 63.200 -0.000 0.000 0.900 26 S HN 0.448 nan 8.310 nan 0.000 0.496 27 R N 2.096 122.630 120.500 0.057 0.000 2.365 27 R HA 0.275 4.568 4.340 -0.078 0.000 0.223 27 R C 0.372 176.671 176.300 -0.001 0.000 0.899 27 R CA -0.147 55.941 56.100 -0.020 0.000 1.059 27 R CB -0.495 29.699 30.300 -0.175 0.000 1.086 27 R HN 0.738 nan 8.270 nan 0.000 0.522 28 L N 1.255 122.511 121.223 0.055 0.000 3.597 28 L HA -0.274 4.019 4.340 -0.078 0.000 0.440 28 L C 0.342 177.202 176.870 -0.017 0.000 1.277 28 L CA 0.545 55.433 54.840 0.080 0.000 0.852 28 L CB -1.181 40.987 42.059 0.182 0.000 1.708 28 L HN 0.163 nan 8.230 nan 0.000 0.885 29 R N -1.230 119.201 120.500 -0.115 0.000 2.577 29 R HA 0.255 4.548 4.340 -0.078 0.000 0.344 29 R C 0.691 176.919 176.300 -0.120 0.000 1.037 29 R CA -0.157 55.831 56.100 -0.187 0.000 1.102 29 R CB 0.849 30.880 30.300 -0.449 0.000 1.313 29 R HN 0.233 nan 8.270 nan 0.000 0.561 30 S N 0.828 116.494 115.700 -0.057 0.000 2.593 30 S HA 0.246 4.669 4.470 -0.078 0.000 0.269 30 S C 0.531 175.109 174.600 -0.037 0.000 1.334 30 S CA -0.367 57.803 58.200 -0.050 0.000 1.015 30 S CB 1.020 64.211 63.200 -0.015 0.000 0.912 30 S HN 0.140 nan 8.310 nan 0.000 0.541 31 I N 1.908 122.451 120.570 -0.045 0.000 2.556 31 I HA 0.119 4.242 4.170 -0.078 0.000 0.284 31 I C 0.548 176.659 176.117 -0.010 0.000 1.114 31 I CA 0.429 61.711 61.300 -0.030 0.000 1.418 31 I CB 0.441 38.418 38.000 -0.037 0.000 1.394 31 I HN 0.578 nan 8.210 nan 0.000 0.552 32 E N 7.015 127.214 120.200 -0.001 0.000 2.222 32 E HA 0.424 4.727 4.350 -0.078 0.000 0.267 32 E C -2.162 174.441 176.600 0.005 0.000 0.884 32 E CA -1.769 54.637 56.400 0.010 0.000 0.764 32 E CB 1.384 31.095 29.700 0.018 0.000 1.169 32 E HN 0.432 nan 8.360 nan 0.000 0.413 33 P HA 0.235 nan 4.420 nan 0.000 0.274 33 P C 0.446 177.754 177.300 0.013 0.000 1.231 33 P CA -0.107 63.002 63.100 0.016 0.000 0.790 33 P CB 1.047 32.756 31.700 0.015 0.000 0.951 34 G N 0.672 109.488 108.800 0.025 0.000 2.231 34 G HA2 -0.191 3.722 3.960 -0.078 0.000 0.206 34 G HA3 -0.191 3.722 3.960 -0.078 0.000 0.206 34 G C -0.036 174.871 174.900 0.012 0.000 0.996 34 G CA 0.066 45.177 45.100 0.018 0.000 0.645 34 G HN 0.587 nan 8.290 nan 0.000 0.498 35 D N -0.047 120.369 120.400 0.026 0.000 2.697 35 D HA -0.171 4.422 4.640 -0.078 0.000 0.238 35 D C 0.531 176.823 176.300 -0.013 0.000 1.152 35 D CA 1.607 55.631 54.000 0.040 0.000 0.666 35 D CB -1.544 39.319 40.800 0.105 0.000 1.037 35 D HN 0.778 nan 8.370 nan 0.000 0.423 36 I N -0.193 120.345 120.570 -0.054 0.000 2.336 36 I HA 0.263 4.386 4.170 -0.078 0.000 0.292 36 I C -1.988 174.016 176.117 -0.188 0.000 0.991 36 I CA -2.094 59.134 61.300 -0.120 0.000 1.227 36 I CB 1.308 39.253 38.000 -0.092 0.000 1.366 36 I HN -0.329 nan 8.210 nan 0.000 0.466 37 P HA 0.042 nan 4.420 nan 0.000 0.268 37 P C -0.350 176.797 177.300 -0.255 0.000 1.208 37 P CA 0.014 62.844 63.100 -0.451 0.000 0.777 37 P CB 0.489 31.593 31.700 -0.993 0.000 0.875 38 T N -1.604 112.852 114.554 -0.163 0.000 2.930 38 T HA 0.475 4.778 4.350 -0.078 0.000 0.290 38 T C -2.197 172.486 174.700 -0.029 0.000 1.052 38 T CA -2.305 59.748 62.100 -0.079 0.000 1.017 38 T CB 1.264 70.103 68.868 -0.048 0.000 1.137 38 T HN 0.042 nan 8.240 nan 0.000 0.511 39 P HA -0.054 nan 4.420 nan 0.000 0.216 39 P C 1.640 178.976 177.300 0.061 0.000 1.150 39 P CA 0.360 63.473 63.100 0.021 0.000 0.843 39 P CB -0.017 31.691 31.700 0.013 0.000 0.787 40 L N -1.420 119.848 121.223 0.074 0.000 2.046 40 L HA -0.140 4.154 4.340 -0.078 0.000 0.208 40 L C 2.338 179.348 176.870 0.234 0.000 1.077 40 L CA 1.939 56.865 54.840 0.143 0.000 0.747 40 L CB -1.011 41.133 42.059 0.143 0.000 0.896 40 L HN -0.120 nan 8.230 nan 0.000 0.432 41 M N -1.066 118.666 119.600 0.221 0.000 2.159 41 M HA -0.134 4.300 4.480 -0.078 0.000 0.263 41 M C 2.175 178.651 176.300 0.294 0.000 1.063 41 M CA 1.733 57.197 55.300 0.273 0.000 1.110 41 M CB -1.087 31.623 32.600 0.183 0.000 1.374 41 M HN 0.450 nan 8.290 nan 0.000 0.411 42 G N -0.064 108.859 108.800 0.204 0.000 2.440 42 G HA2 -0.267 3.646 3.960 -0.078 0.000 0.218 42 G HA3 -0.267 3.646 3.960 -0.078 0.000 0.218 42 G C 1.367 176.362 174.900 0.159 0.000 1.154 42 G CA 1.210 46.427 45.100 0.194 0.000 0.767 42 G HN 0.569 nan 8.290 nan 0.000 0.552 43 E N -0.652 119.615 120.200 0.112 0.000 2.072 43 E HA -0.198 4.105 4.350 -0.078 0.000 0.191 43 E C 2.084 178.704 176.600 0.033 0.000 0.985 43 E CA 0.921 57.360 56.400 0.066 0.000 0.801 43 E CB -0.339 29.395 29.700 0.057 0.000 0.750 43 E HN 0.536 nan 8.360 nan 0.000 0.452 44 Y N 0.058 120.241 120.300 -0.196 0.000 2.128 44 Y HA -0.311 4.194 4.550 -0.075 0.000 0.284 44 Y C 1.733 177.463 175.900 -0.285 0.000 1.154 44 Y CA 2.086 59.930 58.100 -0.427 0.000 1.149 44 Y CB -0.484 37.397 38.460 -0.965 0.000 0.976 44 Y HN 0.117 nan 8.280 nan 0.000 0.505 45 Y N 0.128 120.388 120.300 -0.066 0.000 2.263 45 Y HA -0.113 4.389 4.550 -0.080 0.000 0.292 45 Y C 2.835 178.645 175.900 -0.150 0.000 1.130 45 Y CA 1.711 59.712 58.100 -0.165 0.000 1.179 45 Y CB -0.692 37.787 38.460 0.031 0.000 0.998 45 Y HN 0.063 nan 8.280 nan 0.000 0.532 46 R N 0.420 120.963 120.500 0.071 0.000 2.096 46 R HA -0.211 4.082 4.340 -0.078 0.000 0.235 46 R C 2.000 178.288 176.300 -0.019 0.000 1.127 46 R CA 1.672 57.784 56.100 0.019 0.000 0.968 46 R CB -0.178 30.138 30.300 0.027 0.000 0.861 46 R HN 0.438 nan 8.270 nan 0.000 0.440 47 Q N -0.475 119.293 119.800 -0.054 0.000 2.226 47 Q HA -0.143 4.151 4.340 -0.078 0.000 0.204 47 Q C 1.290 177.254 176.000 -0.059 0.000 0.975 47 Q CA 1.309 57.076 55.803 -0.059 0.000 0.866 47 Q CB 0.142 28.831 28.738 -0.082 0.000 0.915 47 Q HN 0.264 nan 8.270 nan 0.000 0.440 48 R N -0.775 119.661 120.500 -0.107 0.000 2.427 48 R HA 0.234 4.528 4.340 -0.078 0.000 0.262 48 R C 1.347 177.620 176.300 -0.046 0.000 0.943 48 R CA 0.180 56.236 56.100 -0.074 0.000 1.081 48 R CB 0.473 30.625 30.300 -0.247 0.000 1.166 48 R HN 0.073 nan 8.270 nan 0.000 0.534 49 A N 0.815 123.620 122.820 -0.025 0.000 2.172 49 A HA -0.116 4.157 4.320 -0.078 0.000 0.216 49 A C 1.954 179.544 177.584 0.009 0.000 1.154 49 A CA 1.401 53.427 52.037 -0.018 0.000 0.701 49 A CB -0.241 18.753 19.000 -0.009 0.000 0.789 49 A HN 0.349 nan 8.150 nan 0.000 0.465 50 S N -0.194 115.530 115.700 0.041 0.000 2.561 50 S HA 0.395 4.818 4.470 -0.078 0.000 0.225 50 S C 1.042 175.708 174.600 0.109 0.000 0.977 50 S CA 0.314 58.556 58.200 0.070 0.000 0.926 50 S CB -0.715 62.530 63.200 0.075 0.000 0.769 50 S HN 0.900 nan 8.310 nan 0.000 0.533 51 A N 1.238 124.122 122.820 0.105 0.000 2.520 51 A HA 0.522 4.795 4.320 -0.078 0.000 0.235 51 A C 1.645 179.264 177.584 0.060 0.000 1.065 51 A CA 0.146 52.260 52.037 0.128 0.000 0.764 51 A CB -0.511 18.426 19.000 -0.104 0.000 1.002 51 A HN 0.447 nan 8.150 nan 0.000 0.502 52 G N 0.325 109.216 108.800 0.152 0.000 2.469 52 G HA2 0.128 4.041 3.960 -0.078 0.000 0.220 52 G HA3 0.128 4.041 3.960 -0.078 0.000 0.220 52 G C 0.324 175.052 174.900 -0.287 0.000 1.136 52 G CA 1.688 46.846 45.100 0.097 0.000 0.759 52 G HN 1.149 nan 8.290 nan 0.000 0.562 53 L N -0.683 120.193 121.223 -0.578 0.000 2.565 53 L HA 0.540 4.833 4.340 -0.078 0.000 0.261 53 L C -1.236 175.351 176.870 -0.471 0.000 0.932 53 L CA -0.820 53.596 54.840 -0.705 0.000 0.878 53 L CB 1.897 43.144 42.059 -1.354 0.000 1.333 53 L HN 0.017 nan 8.230 nan 0.000 0.409 54 I N 5.539 125.928 120.570 -0.302 0.000 2.342 54 I HA 0.388 4.511 4.170 -0.078 0.000 0.291 54 I C -0.405 175.606 176.117 -0.176 0.000 1.010 54 I CA -0.262 60.902 61.300 -0.226 0.000 1.308 54 I CB 1.144 39.056 38.000 -0.146 0.000 1.400 54 I HN 0.474 nan 8.210 nan 0.000 0.488 55 I N 5.857 126.353 120.570 -0.123 0.000 2.339 55 I HA 0.181 4.304 4.170 -0.078 0.000 0.290 55 I C 0.672 176.777 176.117 -0.021 0.000 0.994 55 I CA -0.341 60.915 61.300 -0.073 0.000 1.191 55 I CB 1.559 39.550 38.000 -0.016 0.000 1.343 55 I HN 0.628 nan 8.210 nan 0.000 0.458 56 S N 5.219 120.870 115.700 -0.081 0.000 2.589 56 S HA 0.134 4.557 4.470 -0.078 0.000 0.265 56 S C 0.232 174.866 174.600 0.056 0.000 1.342 56 S CA -0.778 57.430 58.200 0.014 0.000 1.005 56 S CB 0.588 63.665 63.200 -0.205 0.000 0.909 56 S HN 0.690 nan 8.310 nan 0.000 0.555 57 E N 0.881 121.223 120.200 0.236 0.000 2.459 57 E HA 0.229 4.533 4.350 -0.078 0.000 0.264 57 E C 0.274 176.776 176.600 -0.164 0.000 1.055 57 E CA -0.232 56.207 56.400 0.066 0.000 0.957 57 E CB 0.119 29.930 29.700 0.185 0.000 0.952 57 E HN 0.842 nan 8.360 nan 0.000 0.448 58 A N 3.062 125.601 122.820 -0.467 0.000 2.540 58 A HA 0.177 4.451 4.320 -0.078 0.000 0.239 58 A C -0.142 177.004 177.584 -0.729 0.000 1.061 58 A CA 0.267 51.730 52.037 -0.956 0.000 0.758 58 A CB 0.134 17.844 19.000 -2.150 0.000 0.991 58 A HN 0.594 nan 8.150 nan 0.000 0.502 59 T N 3.138 117.407 114.554 -0.474 0.000 2.881 59 T HA 0.403 4.706 4.350 -0.078 0.000 0.290 59 T C -0.495 174.369 174.700 0.272 0.000 1.000 59 T CA -0.361 61.752 62.100 0.021 0.000 0.978 59 T CB 1.321 70.173 68.868 -0.027 0.000 0.997 59 T HN 0.705 nan 8.240 nan 0.000 0.443 60 Q N 1.978 122.042 119.800 0.441 0.000 2.337 60 Q HA 0.221 4.515 4.340 -0.078 0.000 0.270 60 Q C 1.612 177.750 176.000 0.231 0.000 1.002 60 Q CA -0.054 55.970 55.803 0.370 0.000 0.888 60 Q CB 0.393 29.309 28.738 0.296 0.000 1.222 60 Q HN 0.782 nan 8.270 nan 0.000 0.400 61 I N -1.344 119.254 120.570 0.046 0.000 2.928 61 I HA 0.047 4.171 4.170 -0.078 0.000 0.266 61 I C 0.277 176.364 176.117 -0.050 0.000 1.234 61 I CA 0.209 61.471 61.300 -0.063 0.000 1.483 61 I CB 0.083 37.858 38.000 -0.375 0.000 1.097 61 I HN 0.445 nan 8.210 nan 0.000 0.455 62 S N -0.764 114.835 115.700 -0.168 0.000 2.611 62 S HA 0.693 5.116 4.470 -0.078 0.000 0.268 62 S C 0.408 174.599 174.600 -0.682 0.000 1.156 62 S CA -0.362 57.542 58.200 -0.492 0.000 0.817 62 S CB 1.405 64.427 63.200 -0.297 0.000 1.122 62 S HN 0.118 nan 8.310 nan 0.000 0.466 63 A N 0.711 123.044 122.820 -0.812 0.000 1.902 63 A HA -0.087 4.187 4.320 -0.078 0.000 0.217 63 A C 2.086 179.519 177.584 -0.252 0.000 1.181 63 A CA 1.890 53.690 52.037 -0.396 0.000 0.623 63 A CB -1.174 17.687 19.000 -0.231 0.000 0.818 63 A HN 0.894 nan 8.150 nan 0.000 0.443 64 Q N -0.484 119.164 119.800 -0.252 0.000 2.181 64 Q HA -0.165 4.129 4.340 -0.078 0.000 0.205 64 Q C 2.070 177.802 176.000 -0.448 0.000 0.980 64 Q CA 1.414 57.090 55.803 -0.212 0.000 0.862 64 Q CB -0.333 28.356 28.738 -0.083 0.000 0.905 64 Q HN 0.628 nan 8.270 nan 0.000 0.429 65 A N 1.089 123.498 122.820 -0.684 0.000 2.070 65 A HA -0.127 4.146 4.320 -0.078 0.000 0.220 65 A C 1.132 178.351 177.584 -0.609 0.000 1.159 65 A CA 0.608 52.011 52.037 -1.057 0.000 0.656 65 A CB -0.335 18.270 19.000 -0.657 0.000 0.800 65 A HN 0.272 nan 8.150 nan 0.000 0.453 66 K N -0.179 120.026 120.400 -0.325 0.000 2.412 66 K HA 0.268 4.541 4.320 -0.078 0.000 0.281 66 K C 0.859 177.350 176.600 -0.182 0.000 1.027 66 K CA 0.560 56.749 56.287 -0.164 0.000 0.989 66 K CB 0.368 32.849 32.500 -0.032 0.000 0.935 66 K HN 0.146 nan 8.250 nan 0.000 0.475 67 G N 3.284 111.989 108.800 -0.159 0.000 2.989 67 G HA2 0.087 4.000 3.960 -0.078 0.000 0.221 67 G HA3 0.087 4.000 3.960 -0.078 0.000 0.221 67 G C -0.917 173.817 174.900 -0.276 0.000 1.050 67 G CA -0.001 44.975 45.100 -0.207 0.000 0.913 67 G HN 0.524 nan 8.290 nan 0.000 0.587 68 Y N 0.911 121.213 120.300 0.004 0.000 2.361 68 Y HA 0.666 5.170 4.550 -0.076 0.000 0.337 68 Y C 0.374 176.322 175.900 0.080 0.000 0.965 68 Y CA -1.479 56.666 58.100 0.075 0.000 1.091 68 Y CB 1.962 40.529 38.460 0.178 0.000 1.182 68 Y HN 0.134 nan 8.280 nan 0.000 0.450 69 A N 1.798 124.712 122.820 0.157 0.000 2.488 69 A HA 0.464 4.737 4.320 -0.078 0.000 0.249 69 A C 1.295 178.966 177.584 0.145 0.000 1.083 69 A CA 0.906 53.012 52.037 0.115 0.000 0.768 69 A CB -0.750 18.282 19.000 0.053 0.000 1.017 69 A HN 1.595 nan 8.150 nan 0.000 0.496 70 G N 0.777 109.649 108.800 0.120 0.000 2.194 70 G HA2 0.163 4.077 3.960 -0.078 0.000 0.236 70 G HA3 0.163 4.077 3.960 -0.078 0.000 0.236 70 G C 0.537 175.513 174.900 0.127 0.000 0.987 70 G CA 0.256 45.414 45.100 0.097 0.000 0.635 70 G HN 2.146 nan 8.290 nan 0.000 0.520 71 A N 1.807 124.751 122.820 0.206 0.000 2.363 71 A HA 0.730 5.003 4.320 -0.078 0.000 0.270 71 A C -1.340 176.385 177.584 0.234 0.000 1.121 71 A CA -0.733 51.456 52.037 0.253 0.000 0.800 71 A CB 0.733 19.991 19.000 0.431 0.000 1.052 71 A HN 0.252 nan 8.150 nan 0.000 0.493 72 P HA 0.407 nan 4.420 nan 0.000 0.278 72 P C 0.155 177.648 177.300 0.321 0.000 1.258 72 P CA 0.011 63.250 63.100 0.233 0.000 0.811 72 P CB 1.360 33.218 31.700 0.264 0.000 1.063 73 G N 0.065 109.020 108.800 0.259 0.000 2.537 73 G HA2 0.529 4.442 3.960 -0.078 0.000 0.323 73 G HA3 0.529 4.442 3.960 -0.078 0.000 0.323 73 G C -1.223 173.846 174.900 0.281 0.000 1.207 73 G CA -0.528 44.716 45.100 0.240 0.000 0.976 73 G HN 0.479 nan 8.290 nan 0.000 0.487 74 L N 0.006 121.341 121.223 0.187 0.000 3.186 74 L HA 0.386 4.680 4.340 -0.078 0.000 0.317 74 L C 0.703 177.638 176.870 0.108 0.000 1.296 74 L CA -0.522 54.411 54.840 0.156 0.000 0.870 74 L CB -0.486 41.601 42.059 0.045 0.000 1.302 74 L HN 0.809 nan 8.230 nan 0.000 0.590 75 H N -3.238 115.893 119.070 0.102 0.000 3.017 75 H HA 0.510 5.019 4.556 -0.078 0.000 0.255 75 H C 0.739 176.101 175.328 0.057 0.000 0.990 75 H CA 0.361 56.442 56.048 0.056 0.000 1.205 75 H CB 0.011 29.789 29.762 0.027 0.000 1.460 75 H HN 0.245 nan 8.280 nan 0.000 0.478 76 S N 0.233 115.841 115.700 -0.153 0.000 2.651 76 S HA 0.318 4.742 4.470 -0.078 0.000 0.291 76 S C -1.868 172.729 174.600 -0.005 0.000 1.141 76 S CA -1.519 56.661 58.200 -0.033 0.000 1.027 76 S CB 2.458 65.611 63.200 -0.077 0.000 1.043 76 S HN -0.106 nan 8.310 nan 0.000 0.530 77 P HA -0.174 nan 4.420 nan 0.000 0.216 77 P C 1.373 178.680 177.300 0.012 0.000 1.150 77 P CA 1.584 64.695 63.100 0.018 0.000 0.843 77 P CB -0.068 31.642 31.700 0.017 0.000 0.787 78 E N -0.093 120.105 120.200 -0.004 0.000 2.152 78 E HA -0.199 4.104 4.350 -0.078 0.000 0.192 78 E C 1.884 178.471 176.600 -0.023 0.000 0.983 78 E CA 0.832 57.223 56.400 -0.014 0.000 0.818 78 E CB -0.810 28.878 29.700 -0.021 0.000 0.758 78 E HN 0.308 nan 8.360 nan 0.000 0.467 79 Q N 0.786 120.572 119.800 -0.024 0.000 2.079 79 Q HA -0.052 4.241 4.340 -0.078 0.000 0.200 79 Q C 2.336 178.427 176.000 0.151 0.000 0.974 79 Q CA 1.424 57.232 55.803 0.008 0.000 0.840 79 Q CB -0.107 28.629 28.738 -0.002 0.000 0.898 79 Q HN 0.353 nan 8.270 nan 0.000 0.430 80 I N 0.653 121.310 120.570 0.146 0.000 2.163 80 I HA -0.310 3.814 4.170 -0.078 0.000 0.243 80 I C 2.403 178.599 176.117 0.132 0.000 1.085 80 I CA 1.071 62.478 61.300 0.179 0.000 1.347 80 I CB -0.409 37.651 38.000 0.100 0.000 1.044 80 I HN 0.186 nan 8.210 nan 0.000 0.408 81 A N 0.601 123.458 122.820 0.062 0.000 1.933 81 A HA -0.172 4.102 4.320 -0.078 0.000 0.218 81 A C 2.509 180.104 177.584 0.019 0.000 1.175 81 A CA 1.956 54.012 52.037 0.031 0.000 0.628 81 A CB -0.794 18.212 19.000 0.009 0.000 0.814 81 A HN 0.452 nan 8.150 nan 0.000 0.444 82 A N -1.578 121.236 122.820 -0.011 0.000 1.897 82 A HA -0.097 4.176 4.320 -0.078 0.000 0.215 82 A C 2.009 179.556 177.584 -0.062 0.000 1.181 82 A CA 1.138 53.125 52.037 -0.084 0.000 0.620 82 A CB -0.905 17.983 19.000 -0.188 0.000 0.821 82 A HN 0.738 nan 8.150 nan 0.000 0.443 83 W N 0.302 121.602 121.300 0.000 0.000 2.363 83 W HA -0.117 4.497 4.660 -0.077 0.000 0.296 83 W C 2.312 178.729 176.519 -0.169 0.000 1.212 83 W CA 1.316 58.639 57.345 -0.036 0.000 1.260 83 W CB 0.037 29.547 29.460 0.084 0.000 1.131 83 W HN 0.242 nan 8.180 nan 0.000 0.530 84 K N 0.511 120.974 120.400 0.105 0.000 2.103 84 K HA -0.210 4.063 4.320 -0.078 0.000 0.207 84 K C 1.777 178.361 176.600 -0.027 0.000 1.048 84 K CA 1.590 57.874 56.287 -0.005 0.000 0.930 84 K CB -0.237 32.269 32.500 0.010 0.000 0.716 84 K HN 0.161 nan 8.250 nan 0.000 0.444 85 K N 0.478 120.874 120.400 -0.006 0.000 2.097 85 K HA -0.061 4.213 4.320 -0.078 0.000 0.205 85 K C 2.080 178.669 176.600 -0.019 0.000 1.050 85 K CA 1.076 57.355 56.287 -0.013 0.000 0.938 85 K CB -0.042 32.452 32.500 -0.011 0.000 0.718 85 K HN 0.119 nan 8.250 nan 0.000 0.442 86 I N 1.211 121.781 120.570 -0.000 0.000 2.202 86 I HA -0.260 3.864 4.170 -0.078 0.000 0.242 86 I C 2.679 178.734 176.117 -0.103 0.000 1.091 86 I CA 1.611 62.925 61.300 0.024 0.000 1.368 86 I CB -0.766 37.327 38.000 0.156 0.000 1.058 86 I HN 0.340 nan 8.210 nan 0.000 0.410 87 T N -0.567 113.843 114.554 -0.240 0.000 2.821 87 T HA -0.088 4.215 4.350 -0.078 0.000 0.267 87 T C 2.016 176.468 174.700 -0.414 0.000 1.046 87 T CA 0.985 62.794 62.100 -0.486 0.000 1.139 87 T CB -0.462 68.026 68.868 -0.633 0.000 0.871 87 T HN 0.323 nan 8.240 nan 0.000 0.454 88 A N 1.814 124.540 122.820 -0.157 0.000 1.933 88 A HA 0.217 4.491 4.320 -0.078 0.000 0.218 88 A C 2.727 180.287 177.584 -0.040 0.000 1.175 88 A CA 1.746 53.762 52.037 -0.035 0.000 0.628 88 A CB -1.626 17.372 19.000 -0.003 0.000 0.814 88 A HN 0.634 nan 8.150 nan 0.000 0.444 89 G N -0.649 108.116 108.800 -0.059 0.000 2.402 89 G HA2 -0.090 3.823 3.960 -0.078 0.000 0.216 89 G HA3 -0.090 3.823 3.960 -0.078 0.000 0.216 89 G C 1.508 176.381 174.900 -0.045 0.000 1.162 89 G CA 1.187 46.270 45.100 -0.027 0.000 0.777 89 G HN 0.314 nan 8.290 nan 0.000 0.539 90 V N 0.538 120.377 119.914 -0.125 0.000 2.343 90 V HA -0.214 3.859 4.120 -0.078 0.000 0.247 90 V C 2.417 178.466 176.094 -0.075 0.000 1.051 90 V CA 2.233 64.450 62.300 -0.139 0.000 1.036 90 V CB -0.849 30.824 31.823 -0.249 0.000 0.654 90 V HN 0.557 nan 8.190 nan 0.000 0.451 91 H N -0.160 118.890 119.070 -0.033 0.000 2.423 91 H HA -0.012 4.496 4.556 -0.080 0.000 0.297 91 H C 2.271 177.589 175.328 -0.017 0.000 1.075 91 H CA 0.924 56.955 56.048 -0.028 0.000 1.342 91 H CB -0.099 29.642 29.762 -0.035 0.000 1.395 91 H HN 0.467 nan 8.280 nan 0.000 0.530 92 A N 0.938 123.815 122.820 0.094 0.000 2.019 92 A HA -0.142 4.131 4.320 -0.078 0.000 0.219 92 A C 1.689 179.297 177.584 0.039 0.000 1.164 92 A CA 1.346 53.414 52.037 0.053 0.000 0.644 92 A CB 0.061 19.080 19.000 0.031 0.000 0.805 92 A HN 0.276 nan 8.150 nan 0.000 0.449 93 E N -0.628 119.594 120.200 0.036 0.000 2.419 93 E HA 0.096 4.399 4.350 -0.078 0.000 0.190 93 E C -0.341 176.280 176.600 0.035 0.000 1.040 93 E CA 0.342 56.758 56.400 0.027 0.000 0.900 93 E CB -0.053 29.656 29.700 0.016 0.000 1.054 93 E HN 0.512 nan 8.360 nan 0.000 0.462 94 D N -0.070 120.361 120.400 0.053 0.000 2.907 94 D HA -0.132 4.462 4.640 -0.078 0.000 0.226 94 D C 0.307 176.641 176.300 0.056 0.000 1.141 94 D CA 1.114 55.145 54.000 0.052 0.000 0.779 94 D CB -1.008 39.811 40.800 0.031 0.000 1.095 94 D HN 0.343 nan 8.370 nan 0.000 0.430 95 G N -0.367 108.477 108.800 0.073 0.000 2.531 95 G HA2 0.783 4.696 3.960 -0.078 0.000 0.313 95 G HA3 0.783 4.696 3.960 -0.078 0.000 0.313 95 G C -0.418 174.544 174.900 0.103 0.000 1.238 95 G CA -0.816 44.312 45.100 0.046 0.000 0.994 95 G HN 0.190 nan 8.290 nan 0.000 0.493 96 R N -1.104 119.408 120.500 0.020 0.000 2.628 96 R HA 0.626 4.919 4.340 -0.078 0.000 0.288 96 R C -1.158 175.115 176.300 -0.046 0.000 0.980 96 R CA -0.562 55.561 56.100 0.037 0.000 0.891 96 R CB 2.579 32.857 30.300 -0.036 0.000 1.188 96 R HN 0.464 nan 8.270 nan 0.000 0.450 97 I N 1.153 121.726 120.570 0.005 0.000 2.569 97 I HA 0.673 4.796 4.170 -0.078 0.000 0.290 97 I C -1.306 174.882 176.117 0.117 0.000 1.088 97 I CA -0.599 60.689 61.300 -0.019 0.000 1.047 97 I CB 1.824 39.761 38.000 -0.105 0.000 1.237 97 I HN 0.804 nan 8.210 nan 0.000 0.421 98 A N 6.464 129.293 122.820 0.016 0.000 2.324 98 A HA 0.665 4.938 4.320 -0.078 0.000 0.330 98 A C -1.200 176.228 177.584 -0.260 0.000 1.165 98 A CA -0.537 51.478 52.037 -0.036 0.000 0.813 98 A CB 1.723 20.711 19.000 -0.019 0.000 1.197 98 A HN 0.582 nan 8.150 nan 0.000 0.484 99 V N 2.708 122.228 119.914 -0.657 0.000 2.407 99 V HA 0.306 4.380 4.120 -0.078 0.000 0.278 99 V C 0.193 175.979 176.094 -0.513 0.000 1.037 99 V CA -0.376 61.322 62.300 -1.004 0.000 0.900 99 V CB 1.224 31.871 31.823 -1.959 0.000 0.983 99 V HN 0.963 nan 8.190 nan 0.000 0.459 100 Q N 5.836 125.406 119.800 -0.383 0.000 2.294 100 Q HA 0.450 4.744 4.340 -0.078 0.000 0.257 100 Q C -1.342 174.523 176.000 -0.225 0.000 0.955 100 Q CA -0.364 55.287 55.803 -0.253 0.000 0.936 100 Q CB 1.020 29.602 28.738 -0.259 0.000 1.188 100 Q HN 0.774 nan 8.270 nan 0.000 0.420 101 L N 5.829 127.016 121.223 -0.060 0.000 2.296 101 L HA 0.583 4.877 4.340 -0.078 0.000 0.286 101 L C -0.773 176.310 176.870 0.354 0.000 1.023 101 L CA -0.879 54.012 54.840 0.085 0.000 0.812 101 L CB 0.712 42.848 42.059 0.129 0.000 1.223 101 L HN 0.677 nan 8.230 nan 0.000 0.421 102 W N 2.613 123.983 121.300 0.116 0.000 3.029 102 W HA 0.512 5.127 4.660 -0.075 0.000 0.339 102 W C -1.473 175.066 176.519 0.032 0.000 1.198 102 W CA -1.152 56.287 57.345 0.156 0.000 1.148 102 W CB 0.469 29.958 29.460 0.047 0.000 1.451 102 W HN 0.376 nan 8.180 nan 0.000 0.564 103 H N 1.538 120.692 119.070 0.140 0.000 2.547 103 H HA 0.265 4.774 4.556 -0.078 0.000 0.342 103 H C 0.916 176.121 175.328 -0.205 0.000 1.048 103 H CA 0.404 56.371 56.048 -0.135 0.000 1.204 103 H CB 2.197 31.930 29.762 -0.049 0.000 1.493 103 H HN 0.598 nan 8.280 nan 0.000 0.511 104 T N 1.188 115.559 114.554 -0.306 0.000 3.055 104 T HA 0.151 4.454 4.350 -0.078 0.000 0.265 104 T C 1.412 176.227 174.700 0.191 0.000 1.111 104 T CA 0.595 62.569 62.100 -0.209 0.000 1.118 104 T CB -0.023 68.559 68.868 -0.478 0.000 0.909 104 T HN 0.828 nan 8.240 nan 0.000 0.501 105 G N 3.315 112.335 108.800 0.367 0.000 2.651 105 G HA2 -0.463 3.450 3.960 -0.078 0.000 0.315 105 G HA3 -0.463 3.450 3.960 -0.078 0.000 0.315 105 G C 0.899 175.863 174.900 0.107 0.000 1.258 105 G CA 0.865 46.090 45.100 0.209 0.000 1.002 105 G HN 0.843 nan 8.290 nan 0.000 0.551 106 R N 0.280 120.814 120.500 0.058 0.000 2.316 106 R HA 0.160 4.453 4.340 -0.078 0.000 0.202 106 R C 1.006 177.309 176.300 0.006 0.000 1.029 106 R CA 0.913 57.021 56.100 0.012 0.000 1.018 106 R CB -0.088 30.202 30.300 -0.016 0.000 0.888 106 R HN 0.381 nan 8.270 nan 0.000 0.471 107 I N 1.932 122.528 120.570 0.043 0.000 2.213 107 I HA 0.203 4.327 4.170 -0.078 0.000 0.295 107 I C -0.122 175.957 176.117 -0.063 0.000 1.172 107 I CA 0.084 61.405 61.300 0.035 0.000 1.443 107 I CB -0.473 37.638 38.000 0.185 0.000 1.491 107 I HN 0.176 nan 8.210 nan 0.000 0.652 108 S N 4.180 119.827 115.700 -0.088 0.000 2.683 108 S HA 0.511 4.935 4.470 -0.078 0.000 0.269 108 S C -1.583 173.003 174.600 -0.022 0.000 1.165 108 S CA -0.522 57.614 58.200 -0.107 0.000 0.840 108 S CB 1.900 65.050 63.200 -0.083 0.000 1.169 108 S HN 0.675 nan 8.310 nan 0.000 0.490 109 H N 0.530 119.531 119.070 -0.116 0.000 2.894 109 H HA 0.389 4.898 4.556 -0.078 0.000 0.367 109 H C 1.007 176.298 175.328 -0.063 0.000 1.144 109 H CA 0.301 56.298 56.048 -0.084 0.000 1.180 109 H CB 2.114 31.823 29.762 -0.089 0.000 1.758 109 H HN 0.714 nan 8.280 nan 0.000 0.541 110 S N 2.064 117.541 115.700 -0.373 0.000 2.400 110 S HA -0.223 4.201 4.470 -0.078 0.000 0.232 110 S C 1.917 176.505 174.600 -0.020 0.000 1.025 110 S CA 1.513 59.604 58.200 -0.182 0.000 0.993 110 S CB -0.430 62.635 63.200 -0.227 0.000 0.808 110 S HN 0.598 nan 8.310 nan 0.000 0.478 111 S N 2.520 118.321 115.700 0.169 0.000 2.474 111 S HA 0.032 4.455 4.470 -0.078 0.000 0.235 111 S C 1.612 176.271 174.600 0.098 0.000 0.997 111 S CA 0.756 59.062 58.200 0.177 0.000 0.949 111 S CB -0.989 62.367 63.200 0.260 0.000 0.766 111 S HN 0.903 nan 8.310 nan 0.000 0.517 112 I N -2.588 118.035 120.570 0.088 0.000 3.974 112 I HA 0.367 4.490 4.170 -0.078 0.000 0.334 112 I C 0.017 176.138 176.117 0.007 0.000 1.437 112 I CA -0.690 60.633 61.300 0.038 0.000 1.113 112 I CB 0.071 38.089 38.000 0.029 0.000 1.063 112 I HN 0.021 nan 8.210 nan 0.000 0.400 113 Q N 2.567 122.365 119.800 -0.004 0.000 2.260 113 Q HA 0.453 4.747 4.340 -0.078 0.000 0.238 113 Q C -2.364 173.623 176.000 -0.021 0.000 0.948 113 Q CA -1.769 54.017 55.803 -0.027 0.000 0.895 113 Q CB 0.819 29.536 28.738 -0.035 0.000 1.218 113 Q HN 0.058 nan 8.270 nan 0.000 0.470 114 P HA 0.015 nan 4.420 nan 0.000 0.264 114 P C 0.495 177.785 177.300 -0.017 0.000 1.193 114 P CA 0.853 63.940 63.100 -0.023 0.000 0.763 114 P CB 0.257 31.937 31.700 -0.033 0.000 0.810 115 G N 3.008 111.802 108.800 -0.010 0.000 2.189 115 G HA2 -0.200 3.714 3.960 -0.078 0.000 0.267 115 G HA3 -0.200 3.714 3.960 -0.078 0.000 0.267 115 G C 0.883 175.777 174.900 -0.010 0.000 0.975 115 G CA 0.552 45.647 45.100 -0.009 0.000 0.644 115 G HN 1.083 nan 8.290 nan 0.000 0.537 116 G N -1.585 107.209 108.800 -0.011 0.000 2.198 116 G HA2 -0.188 3.725 3.960 -0.078 0.000 0.260 116 G HA3 -0.188 3.725 3.960 -0.078 0.000 0.260 116 G C 0.346 175.227 174.900 -0.032 0.000 1.025 116 G CA 1.298 46.390 45.100 -0.014 0.000 0.769 116 G HN 1.035 nan 8.290 nan 0.000 0.507 117 Q N -0.464 119.316 119.800 -0.033 0.000 2.185 117 Q HA 0.730 5.024 4.340 -0.078 0.000 0.225 117 Q C 0.780 176.747 176.000 -0.055 0.000 0.983 117 Q CA -0.001 55.778 55.803 -0.041 0.000 0.950 117 Q CB 0.808 29.529 28.738 -0.029 0.000 1.176 117 Q HN 0.864 nan 8.270 nan 0.000 0.510 118 A N 2.376 125.163 122.820 -0.056 0.000 2.462 118 A HA 0.360 4.634 4.320 -0.078 0.000 0.243 118 A C -1.913 175.645 177.584 -0.044 0.000 1.076 118 A CA -0.741 51.257 52.037 -0.064 0.000 0.773 118 A CB -0.670 18.296 19.000 -0.056 0.000 1.010 118 A HN 0.397 nan 8.150 nan 0.000 0.493 119 P HA 0.351 nan 4.420 nan 0.000 0.275 119 P C -0.230 177.074 177.300 0.006 0.000 1.266 119 P CA -0.113 62.981 63.100 -0.010 0.000 0.793 119 P CB 0.696 32.386 31.700 -0.016 0.000 1.074 120 V N -3.130 116.812 119.914 0.047 0.000 2.881 120 V HA 0.898 4.971 4.120 -0.078 0.000 0.316 120 V C -0.118 175.986 176.094 0.016 0.000 1.070 120 V CA -0.504 61.811 62.300 0.026 0.000 0.976 120 V CB 1.202 33.043 31.823 0.029 0.000 1.038 120 V HN 0.811 nan 8.190 nan 0.000 0.446 121 S N 0.825 116.519 115.700 -0.010 0.000 2.724 121 S HA 0.730 5.153 4.470 -0.078 0.000 0.278 121 S C 0.935 175.453 174.600 -0.135 0.000 1.190 121 S CA 0.227 58.406 58.200 -0.035 0.000 0.860 121 S CB 1.012 64.172 63.200 -0.065 0.000 1.206 121 S HN 1.786 nan 8.310 nan 0.000 0.507 122 A N 0.828 123.388 122.820 -0.433 0.000 1.898 122 A HA 0.339 4.613 4.320 -0.078 0.000 0.216 122 A C 0.994 178.350 177.584 -0.380 0.000 1.181 122 A CA 1.614 53.140 52.037 -0.851 0.000 0.620 122 A CB -0.685 17.547 19.000 -1.281 0.000 0.819 122 A HN 0.685 nan 8.150 nan 0.000 0.442 123 S N -3.731 111.817 115.700 -0.253 0.000 2.811 123 S HA 0.632 5.056 4.470 -0.078 0.000 0.311 123 S C 0.248 174.785 174.600 -0.105 0.000 1.152 123 S CA -0.052 58.058 58.200 -0.151 0.000 0.864 123 S CB 1.765 64.883 63.200 -0.138 0.000 1.226 123 S HN 0.712 nan 8.310 nan 0.000 0.541 124 A N 0.658 123.432 122.820 -0.077 0.000 2.507 124 A HA 0.494 4.767 4.320 -0.078 0.000 0.270 124 A C -0.087 177.465 177.584 -0.054 0.000 1.318 124 A CA -0.123 51.879 52.037 -0.059 0.000 0.924 124 A CB -0.521 18.451 19.000 -0.047 0.000 1.061 124 A HN 0.557 nan 8.150 nan 0.000 0.516 125 L N 0.321 121.508 121.223 -0.059 0.000 2.325 125 L HA 0.274 4.568 4.340 -0.078 0.000 0.279 125 L C 0.379 177.219 176.870 -0.049 0.000 1.054 125 L CA -0.689 54.120 54.840 -0.051 0.000 0.804 125 L CB 1.081 43.109 42.059 -0.051 0.000 1.200 125 L HN 0.348 nan 8.230 nan 0.000 0.436 126 N N 0.863 119.538 118.700 -0.041 0.000 2.454 126 N HA 0.078 4.771 4.740 -0.078 0.000 0.254 126 N C 0.872 176.361 175.510 -0.034 0.000 1.228 126 N CA 0.443 53.471 53.050 -0.036 0.000 0.900 126 N CB 1.333 39.802 38.487 -0.031 0.000 1.089 126 N HN 0.758 nan 8.380 nan 0.000 0.449 127 A N 3.110 125.912 122.820 -0.031 0.000 2.067 127 A HA -0.103 4.170 4.320 -0.078 0.000 0.219 127 A C 0.425 177.997 177.584 -0.020 0.000 1.158 127 A CA 0.618 52.638 52.037 -0.029 0.000 0.661 127 A CB -0.360 18.625 19.000 -0.025 0.000 0.801 127 A HN 0.921 nan 8.150 nan 0.000 0.452 128 N N -0.595 118.095 118.700 -0.015 0.000 2.727 128 N HA -0.136 4.557 4.740 -0.078 0.000 0.249 128 N C 0.106 175.615 175.510 -0.001 0.000 1.048 128 N CA 1.484 54.528 53.050 -0.009 0.000 0.714 128 N CB -1.718 36.762 38.487 -0.011 0.000 0.959 128 N HN 0.645 nan 8.380 nan 0.000 0.544 129 T N -1.403 113.152 114.554 0.002 0.000 2.591 129 T HA 0.630 4.934 4.350 -0.078 0.000 0.274 129 T C -0.693 174.014 174.700 0.011 0.000 0.945 129 T CA -0.575 61.533 62.100 0.013 0.000 1.087 129 T CB 1.583 70.465 68.868 0.023 0.000 1.416 129 T HN 0.153 nan 8.240 nan 0.000 0.514 130 R N 0.339 120.849 120.500 0.017 0.000 2.803 130 R HA 0.672 4.965 4.340 -0.078 0.000 0.276 130 R C -0.786 175.499 176.300 -0.024 0.000 0.978 130 R CA -0.754 55.345 56.100 -0.002 0.000 0.939 130 R CB 1.949 32.252 30.300 0.004 0.000 1.179 130 R HN 0.626 nan 8.270 nan 0.000 0.472 131 T N -0.716 113.774 114.554 -0.106 0.000 2.841 131 T HA 0.425 4.729 4.350 -0.078 0.000 0.276 131 T C -0.701 173.891 174.700 -0.180 0.000 1.003 131 T CA -0.470 61.461 62.100 -0.282 0.000 0.995 131 T CB 1.390 69.925 68.868 -0.554 0.000 1.260 131 T HN 0.426 nan 8.240 nan 0.000 0.581 132 S N 1.572 117.166 115.700 -0.177 0.000 2.474 132 S HA 0.628 5.051 4.470 -0.078 0.000 0.321 132 S C -0.464 174.120 174.600 -0.027 0.000 1.080 132 S CA -0.692 57.502 58.200 -0.010 0.000 1.106 132 S CB 0.413 63.688 63.200 0.125 0.000 0.984 132 S HN 0.486 nan 8.310 nan 0.000 0.464 133 L N 2.535 123.720 121.223 -0.063 0.000 2.491 133 L HA 0.666 4.959 4.340 -0.078 0.000 0.264 133 L C 0.262 177.118 176.870 -0.022 0.000 1.053 133 L CA -1.254 53.549 54.840 -0.063 0.000 0.858 133 L CB 0.876 42.846 42.059 -0.150 0.000 1.519 133 L HN 0.387 nan 8.230 nan 0.000 0.508 134 R N -0.174 120.312 120.500 -0.024 0.000 2.670 134 R HA 0.295 4.589 4.340 -0.078 0.000 0.289 134 R C -1.324 174.964 176.300 -0.021 0.000 0.965 134 R CA -0.790 55.304 56.100 -0.009 0.000 0.899 134 R CB 1.917 32.219 30.300 0.004 0.000 1.173 134 R HN 0.635 nan 8.270 nan 0.000 0.456 135 D N 0.694 121.085 120.400 -0.015 0.000 2.440 135 D HA -0.072 4.522 4.640 -0.078 0.000 0.269 135 D C 0.923 177.217 176.300 -0.010 0.000 1.249 135 D CA -0.421 53.570 54.000 -0.016 0.000 1.055 135 D CB 0.439 41.231 40.800 -0.013 0.000 1.104 135 D HN 0.554 nan 8.370 nan 0.000 0.561 136 E N -0.280 119.915 120.200 -0.009 0.000 2.333 136 E HA -0.210 4.093 4.350 -0.078 0.000 0.198 136 E C 0.162 176.760 176.600 -0.004 0.000 1.007 136 E CA 0.826 57.223 56.400 -0.006 0.000 0.845 136 E CB -0.504 29.193 29.700 -0.005 0.000 0.766 136 E HN 0.394 nan 8.360 nan 0.000 0.507 137 N N 0.415 119.113 118.700 -0.004 0.000 2.230 137 N HA 0.109 4.802 4.740 -0.078 0.000 0.202 137 N C 0.830 176.338 175.510 -0.003 0.000 1.119 137 N CA 0.762 53.811 53.050 -0.003 0.000 0.851 137 N CB 1.166 39.652 38.487 -0.002 0.000 0.990 137 N HN 0.420 nan 8.380 nan 0.000 0.497 138 G N 0.947 109.746 108.800 -0.002 0.000 2.143 138 G HA2 -0.242 3.671 3.960 -0.078 0.000 0.249 138 G HA3 -0.242 3.671 3.960 -0.078 0.000 0.249 138 G C -0.183 174.718 174.900 0.002 0.000 0.981 138 G CA -0.348 44.751 45.100 -0.001 0.000 0.665 138 G HN 0.265 nan 8.290 nan 0.000 0.528 139 N N 0.727 119.430 118.700 0.004 0.000 2.509 139 N HA 0.593 5.286 4.740 -0.078 0.000 0.287 139 N C 0.559 176.080 175.510 0.018 0.000 1.121 139 N CA 0.421 53.478 53.050 0.012 0.000 0.977 139 N CB 1.444 39.937 38.487 0.010 0.000 1.167 139 N HN 0.653 nan 8.380 nan 0.000 0.476 140 A N 1.969 124.811 122.820 0.037 0.000 2.520 140 A HA 0.385 4.658 4.320 -0.078 0.000 0.245 140 A C 0.454 178.055 177.584 0.029 0.000 1.072 140 A CA -0.045 52.020 52.037 0.047 0.000 0.761 140 A CB -0.526 18.530 19.000 0.093 0.000 1.004 140 A HN 0.720 nan 8.150 nan 0.000 0.499 141 I N -0.251 120.323 120.570 0.006 0.000 2.769 141 I HA 0.663 4.787 4.170 -0.078 0.000 0.298 141 I C -0.451 175.649 176.117 -0.027 0.000 1.128 141 I CA -1.227 60.068 61.300 -0.010 0.000 1.031 141 I CB 1.975 39.959 38.000 -0.026 0.000 1.235 141 I HN 0.396 nan 8.210 nan 0.000 0.423 142 R N 3.764 124.250 120.500 -0.023 0.000 2.297 142 R HA 0.746 5.039 4.340 -0.078 0.000 0.308 142 R C -1.061 175.209 176.300 -0.051 0.000 1.029 142 R CA -0.794 55.287 56.100 -0.032 0.000 0.929 142 R CB 1.916 32.212 30.300 -0.007 0.000 1.046 142 R HN 0.604 nan 8.270 nan 0.000 0.461 143 V N 2.336 122.205 119.914 -0.075 0.000 2.760 143 V HA 0.129 4.203 4.120 -0.078 0.000 0.309 143 V C -0.485 175.589 176.094 -0.033 0.000 1.077 143 V CA -1.139 61.109 62.300 -0.087 0.000 0.910 143 V CB 2.629 34.319 31.823 -0.222 0.000 1.008 143 V HN 0.592 nan 8.190 nan 0.000 0.424 144 D N 2.706 123.114 120.400 0.013 0.000 2.488 144 D HA 0.214 4.808 4.640 -0.078 0.000 0.238 144 D C 0.695 177.048 176.300 0.088 0.000 1.138 144 D CA 0.371 54.394 54.000 0.038 0.000 0.873 144 D CB 0.990 41.812 40.800 0.037 0.000 1.183 144 D HN 0.803 nan 8.370 nan 0.000 0.458 145 T N -0.386 114.192 114.554 0.040 0.000 2.926 145 T HA 0.206 4.510 4.350 -0.078 0.000 0.307 145 T C 0.457 175.158 174.700 0.002 0.000 1.059 145 T CA -0.669 61.448 62.100 0.028 0.000 1.122 145 T CB 0.473 69.336 68.868 -0.009 0.000 0.972 145 T HN 0.128 nan 8.240 nan 0.000 0.545 146 T N 3.065 117.587 114.554 -0.055 0.000 2.897 146 T HA 0.286 4.590 4.350 -0.078 0.000 0.294 146 T C 0.610 175.260 174.700 -0.082 0.000 1.004 146 T CA -0.463 61.560 62.100 -0.128 0.000 1.106 146 T CB 0.575 69.291 68.868 -0.253 0.000 0.949 146 T HN 0.754 nan 8.240 nan 0.000 0.520 147 T N 6.568 121.077 114.554 -0.074 0.000 2.867 147 T HA 0.209 4.513 4.350 -0.078 0.000 0.297 147 T C -1.861 172.804 174.700 -0.058 0.000 0.989 147 T CA -0.685 61.381 62.100 -0.057 0.000 1.159 147 T CB 0.271 69.109 68.868 -0.050 0.000 0.928 147 T HN 0.433 nan 8.240 nan 0.000 0.538 148 P HA 0.336 nan 4.420 nan 0.000 0.280 148 P C -0.580 176.695 177.300 -0.042 0.000 1.272 148 P CA -0.916 62.158 63.100 -0.043 0.000 0.819 148 P CB 1.070 32.747 31.700 -0.038 0.000 1.122 149 R N 0.643 121.122 120.500 -0.035 0.000 2.368 149 R HA 0.593 4.887 4.340 -0.078 0.000 0.302 149 R C -0.348 175.932 176.300 -0.033 0.000 1.002 149 R CA -0.679 55.402 56.100 -0.032 0.000 0.929 149 R CB 0.738 31.023 30.300 -0.024 0.000 1.073 149 R HN 0.559 nan 8.270 nan 0.000 0.464 150 A N 5.194 127.990 122.820 -0.039 0.000 2.450 150 A HA 0.204 4.478 4.320 -0.078 0.000 0.255 150 A C 0.072 177.643 177.584 -0.021 0.000 1.096 150 A CA -0.399 51.609 52.037 -0.047 0.000 0.778 150 A CB 0.150 19.117 19.000 -0.054 0.000 1.031 150 A HN 0.780 nan 8.150 nan 0.000 0.494 151 L N 2.565 123.787 121.223 -0.001 0.000 2.525 151 L HA 0.028 4.322 4.340 -0.078 0.000 0.278 151 L C 0.857 177.733 176.870 0.010 0.000 1.218 151 L CA 0.284 55.135 54.840 0.018 0.000 0.878 151 L CB 0.226 42.324 42.059 0.065 0.000 1.127 151 L HN 0.740 nan 8.230 nan 0.000 0.492 152 E N 1.769 121.969 120.200 0.000 0.000 2.373 152 E HA -0.013 4.291 4.350 -0.078 0.000 0.263 152 E C 0.708 177.304 176.600 -0.006 0.000 1.073 152 E CA -0.647 55.754 56.400 0.002 0.000 0.894 152 E CB 1.070 30.770 29.700 0.001 0.000 1.008 152 E HN 0.412 nan 8.360 nan 0.000 0.420 153 L N 2.894 124.123 121.223 0.010 0.000 2.081 153 L HA -0.218 4.075 4.340 -0.078 0.000 0.212 153 L C 1.611 178.475 176.870 -0.010 0.000 1.080 153 L CA 2.211 57.058 54.840 0.011 0.000 0.754 153 L CB -0.510 41.588 42.059 0.065 0.000 0.893 153 L HN 0.661 nan 8.230 nan 0.000 0.433 154 D N -1.712 118.689 120.400 0.002 0.000 2.363 154 D HA -0.162 4.432 4.640 -0.078 0.000 0.226 154 D C 1.525 177.817 176.300 -0.014 0.000 1.020 154 D CA 0.787 54.787 54.000 0.001 0.000 0.892 154 D CB -0.391 40.415 40.800 0.009 0.000 0.900 154 D HN 0.553 nan 8.370 nan 0.000 0.531 155 E N -0.230 119.954 120.200 -0.028 0.000 2.442 155 E HA 0.132 4.435 4.350 -0.078 0.000 0.195 155 E C 1.936 178.498 176.600 -0.064 0.000 1.030 155 E CA -0.082 56.298 56.400 -0.033 0.000 0.869 155 E CB 0.222 29.908 29.700 -0.024 0.000 0.857 155 E HN 0.370 nan 8.360 nan 0.000 0.505 156 I N 1.429 121.931 120.570 -0.114 0.000 2.252 156 I HA -0.146 3.977 4.170 -0.078 0.000 0.245 156 I C -0.801 175.248 176.117 -0.113 0.000 1.102 156 I CA 0.791 61.969 61.300 -0.202 0.000 1.385 156 I CB -1.119 36.605 38.000 -0.462 0.000 1.064 156 I HN 0.028 nan 8.210 nan 0.000 0.414 157 P HA -0.148 nan 4.420 nan 0.000 0.216 157 P C 1.641 178.943 177.300 0.003 0.000 1.150 157 P CA 1.659 64.754 63.100 -0.008 0.000 0.837 157 P CB -0.234 31.472 31.700 0.009 0.000 0.786 158 G N -0.150 108.647 108.800 -0.005 0.000 2.422 158 G HA2 -0.215 3.698 3.960 -0.078 0.000 0.218 158 G HA3 -0.215 3.698 3.960 -0.078 0.000 0.218 158 G C 1.420 176.330 174.900 0.018 0.000 1.146 158 G CA 0.432 45.535 45.100 0.005 0.000 0.769 158 G HN 0.142 nan 8.290 nan 0.000 0.547 159 I N 0.988 121.563 120.570 0.007 0.000 2.179 159 I HA -0.111 4.012 4.170 -0.078 0.000 0.242 159 I C 2.970 179.186 176.117 0.165 0.000 1.088 159 I CA 0.722 62.051 61.300 0.048 0.000 1.357 159 I CB -1.175 36.813 38.000 -0.021 0.000 1.051 159 I HN 0.035 nan 8.210 nan 0.000 0.409 160 V N 1.447 121.426 119.914 0.109 0.000 2.343 160 V HA -0.294 3.780 4.120 -0.078 0.000 0.247 160 V C 2.321 178.509 176.094 0.157 0.000 1.051 160 V CA 2.255 64.640 62.300 0.143 0.000 1.036 160 V CB -1.078 30.778 31.823 0.054 0.000 0.654 160 V HN 0.433 nan 8.190 nan 0.000 0.451 161 N N 0.319 119.075 118.700 0.094 0.000 2.166 161 N HA -0.184 4.509 4.740 -0.078 0.000 0.186 161 N C 1.468 177.024 175.510 0.076 0.000 1.019 161 N CA 1.584 54.679 53.050 0.075 0.000 0.856 161 N CB -0.194 38.319 38.487 0.044 0.000 0.993 161 N HN 0.452 nan 8.380 nan 0.000 0.426 162 D N -0.604 119.831 120.400 0.058 0.000 2.117 162 D HA -0.117 4.476 4.640 -0.078 0.000 0.198 162 D C 1.556 177.847 176.300 -0.015 0.000 0.982 162 D CA 0.822 54.817 54.000 -0.008 0.000 0.828 162 D CB -0.405 40.350 40.800 -0.075 0.000 0.967 162 D HN 0.305 nan 8.370 nan 0.000 0.464 163 F N 1.190 121.169 119.950 0.049 0.000 2.134 163 F HA -0.094 4.386 4.527 -0.078 0.000 0.299 163 F C 2.553 178.378 175.800 0.043 0.000 1.097 163 F CA 0.984 59.014 58.000 0.050 0.000 1.264 163 F CB -0.260 38.764 39.000 0.039 0.000 1.001 163 F HN -0.141 nan 8.300 nan 0.000 0.479 164 R N 0.338 120.972 120.500 0.223 0.000 2.083 164 R HA -0.254 4.039 4.340 -0.078 0.000 0.237 164 R C 2.258 178.617 176.300 0.098 0.000 1.137 164 R CA 2.005 58.189 56.100 0.139 0.000 0.951 164 R CB -0.468 29.893 30.300 0.102 0.000 0.851 164 R HN 0.241 nan 8.270 nan 0.000 0.434 165 Q N 0.281 120.126 119.800 0.075 0.000 2.084 165 Q HA -0.067 4.226 4.340 -0.078 0.000 0.202 165 Q C 1.821 177.848 176.000 0.046 0.000 0.978 165 Q CA 2.167 57.998 55.803 0.048 0.000 0.844 165 Q CB -0.306 28.456 28.738 0.040 0.000 0.898 165 Q HN 0.450 nan 8.270 nan 0.000 0.426 166 A N -0.675 122.177 122.820 0.053 0.000 1.933 166 A HA -0.113 4.160 4.320 -0.078 0.000 0.218 166 A C 2.240 179.849 177.584 0.042 0.000 1.175 166 A CA 1.575 53.638 52.037 0.044 0.000 0.628 166 A CB -0.693 18.320 19.000 0.022 0.000 0.814 166 A HN 0.277 nan 8.150 nan 0.000 0.444 167 V N -0.265 119.699 119.914 0.083 0.000 2.358 167 V HA -0.204 3.869 4.120 -0.078 0.000 0.246 167 V C 3.043 179.153 176.094 0.026 0.000 1.047 167 V CA 1.712 64.080 62.300 0.113 0.000 1.035 167 V CB -1.168 30.769 31.823 0.190 0.000 0.658 167 V HN 0.610 nan 8.190 nan 0.000 0.452 168 A N 0.742 123.557 122.820 -0.008 0.000 1.908 168 A HA -0.264 4.009 4.320 -0.078 0.000 0.218 168 A C 2.043 179.554 177.584 -0.120 0.000 1.181 168 A CA 2.276 54.252 52.037 -0.101 0.000 0.627 168 A CB -0.703 18.267 19.000 -0.050 0.000 0.818 168 A HN 0.603 nan 8.150 nan 0.000 0.445 169 N N 0.429 119.104 118.700 -0.042 0.000 2.188 169 N HA -0.071 4.622 4.740 -0.078 0.000 0.184 169 N C 1.843 177.353 175.510 0.001 0.000 1.018 169 N CA 1.533 54.575 53.050 -0.013 0.000 0.858 169 N CB -0.670 37.837 38.487 0.033 0.000 0.989 169 N HN 0.481 nan 8.380 nan 0.000 0.426 170 A N 1.376 124.198 122.820 0.004 0.000 1.908 170 A HA -0.167 4.107 4.320 -0.078 0.000 0.218 170 A C 2.269 179.896 177.584 0.071 0.000 1.181 170 A CA 1.486 53.591 52.037 0.114 0.000 0.627 170 A CB -0.541 18.481 19.000 0.037 0.000 0.818 170 A HN 0.272 nan 8.150 nan 0.000 0.445 171 R N -0.100 120.203 120.500 -0.327 0.000 2.083 171 R HA -0.170 4.124 4.340 -0.078 0.000 0.237 171 R C 2.043 178.157 176.300 -0.310 0.000 1.137 171 R CA 1.825 57.480 56.100 -0.743 0.000 0.951 171 R CB -0.332 29.117 30.300 -1.418 0.000 0.851 171 R HN 0.670 nan 8.270 nan 0.000 0.434 172 E N -0.168 119.907 120.200 -0.208 0.000 2.110 172 E HA -0.181 4.122 4.350 -0.078 0.000 0.193 172 E C 1.726 178.298 176.600 -0.046 0.000 0.988 172 E CA 1.176 57.511 56.400 -0.107 0.000 0.804 172 E CB -0.090 29.568 29.700 -0.069 0.000 0.745 172 E HN 0.483 nan 8.360 nan 0.000 0.458 173 A N 0.220 123.040 122.820 -0.001 0.000 2.209 173 A HA 0.159 4.433 4.320 -0.078 0.000 0.212 173 A C 1.745 179.254 177.584 -0.126 0.000 1.158 173 A CA 1.036 53.073 52.037 0.000 0.000 0.742 173 A CB -0.255 18.817 19.000 0.119 0.000 0.790 173 A HN 0.363 nan 8.150 nan 0.000 0.472 174 G N -2.266 106.497 108.800 -0.062 0.000 2.157 174 G HA2 -0.224 3.689 3.960 -0.078 0.000 0.239 174 G HA3 -0.224 3.689 3.960 -0.078 0.000 0.239 174 G C -0.002 174.907 174.900 0.016 0.000 0.982 174 G CA -0.063 45.025 45.100 -0.020 0.000 0.650 174 G HN 0.290 nan 8.290 nan 0.000 0.527 175 F N 1.433 121.444 119.950 0.101 0.000 2.553 175 F HA 0.291 4.770 4.527 -0.080 0.000 0.356 175 F C 1.645 177.599 175.800 0.257 0.000 1.142 175 F CA 0.460 58.526 58.000 0.110 0.000 1.322 175 F CB 0.553 39.561 39.000 0.014 0.000 1.126 175 F HN 0.005 nan 8.300 nan 0.000 0.599 176 D N 1.518 122.141 120.400 0.370 0.000 2.213 176 D HA 0.090 4.683 4.640 -0.078 0.000 0.205 176 D C 0.367 176.712 176.300 0.076 0.000 0.961 176 D CA 1.244 55.378 54.000 0.223 0.000 0.853 176 D CB 0.397 41.283 40.800 0.143 0.000 0.967 176 D HN 0.222 nan 8.370 nan 0.000 0.496 177 L N -0.473 120.798 121.223 0.079 0.000 2.491 177 L HA 0.440 4.734 4.340 -0.078 0.000 0.254 177 L C -0.940 175.908 176.870 -0.037 0.000 1.048 177 L CA -0.955 53.833 54.840 -0.086 0.000 0.855 177 L CB 2.855 44.884 42.059 -0.049 0.000 1.466 177 L HN -0.379 nan 8.230 nan 0.000 0.409 178 V N 0.314 120.159 119.914 -0.114 0.000 2.680 178 V HA 0.403 4.476 4.120 -0.078 0.000 0.309 178 V C -0.783 175.210 176.094 -0.169 0.000 1.052 178 V CA -0.500 61.728 62.300 -0.120 0.000 0.908 178 V CB 2.038 33.848 31.823 -0.022 0.000 1.001 178 V HN 0.746 nan 8.190 nan 0.000 0.431 179 E N 3.876 123.990 120.200 -0.142 0.000 2.155 179 E HA 0.494 4.797 4.350 -0.078 0.000 0.264 179 E C -1.273 175.281 176.600 -0.077 0.000 0.886 179 E CA -0.628 55.697 56.400 -0.125 0.000 0.752 179 E CB 1.278 30.980 29.700 0.002 0.000 1.133 179 E HN 0.605 nan 8.360 nan 0.000 0.414 180 L N 4.217 125.394 121.223 -0.076 0.000 2.360 180 L HA 0.131 4.424 4.340 -0.078 0.000 0.276 180 L C 0.436 177.344 176.870 0.063 0.000 1.121 180 L CA -0.414 54.434 54.840 0.013 0.000 0.845 180 L CB 0.300 42.307 42.059 -0.087 0.000 1.143 180 L HN 0.528 nan 8.230 nan 0.000 0.452 181 H N 2.879 122.004 119.070 0.092 0.000 3.118 181 H HA 0.081 4.592 4.556 -0.075 0.000 0.266 181 H C 0.320 175.720 175.328 0.119 0.000 1.465 181 H CA -0.031 56.073 56.048 0.093 0.000 1.460 181 H CB 0.804 30.690 29.762 0.206 0.000 1.661 181 H HN 0.525 nan 8.280 nan 0.000 0.516 182 S N 3.036 118.878 115.700 0.236 0.000 2.537 182 S HA 0.571 4.994 4.470 -0.078 0.000 0.246 182 S C -0.012 174.580 174.600 -0.014 0.000 1.036 182 S CA 0.016 58.277 58.200 0.102 0.000 1.041 182 S CB -0.540 62.651 63.200 -0.015 0.000 0.799 182 S HN 0.739 nan 8.310 nan 0.000 0.456 183 A N -0.090 122.794 122.820 0.107 0.000 2.437 183 A HA 0.746 5.020 4.320 -0.078 0.000 0.288 183 A C 0.035 177.678 177.584 0.097 0.000 1.201 183 A CA -0.540 51.360 52.037 -0.229 0.000 0.795 183 A CB 0.277 18.963 19.000 -0.523 0.000 1.359 183 A HN 0.690 nan 8.150 nan 0.000 0.435 184 H N -0.993 118.081 119.070 0.008 0.000 2.958 184 H HA -0.212 4.296 4.556 -0.078 0.000 0.274 184 H C 1.225 176.527 175.328 -0.045 0.000 1.184 184 H CA 1.089 57.225 56.048 0.147 0.000 1.143 184 H CB -1.342 28.654 29.762 0.390 0.000 1.297 184 H HN 2.291 nan 8.280 nan 0.000 0.356 185 G N -1.512 107.487 108.800 0.332 0.000 2.143 185 G HA2 -0.361 3.552 3.960 -0.078 0.000 0.248 185 G HA3 -0.361 3.552 3.960 -0.078 0.000 0.248 185 G C 0.019 174.780 174.900 -0.231 0.000 0.991 185 G CA 0.612 45.684 45.100 -0.047 0.000 0.689 185 G HN 0.516 nan 8.290 nan 0.000 0.522 186 Y N -1.347 119.065 120.300 0.185 0.000 2.378 186 Y HA 0.579 5.081 4.550 -0.079 0.000 0.351 186 Y C 1.817 177.804 175.900 0.144 0.000 1.351 186 Y CA -0.446 57.714 58.100 0.100 0.000 1.616 186 Y CB -0.269 38.190 38.460 -0.001 0.000 1.622 186 Y HN 0.031 nan 8.280 nan 0.000 0.568 187 L N 0.311 121.735 121.223 0.335 0.000 1.989 187 L HA -0.210 4.083 4.340 -0.078 0.000 0.211 187 L C 1.838 178.900 176.870 0.321 0.000 1.071 187 L CA 1.751 56.751 54.840 0.268 0.000 0.749 187 L CB -0.948 41.205 42.059 0.156 0.000 0.890 187 L HN 0.684 nan 8.230 nan 0.000 0.431 188 L N -1.470 119.924 121.223 0.286 0.000 2.046 188 L HA -0.276 4.017 4.340 -0.078 0.000 0.208 188 L C 2.611 179.657 176.870 0.294 0.000 1.077 188 L CA 1.754 56.722 54.840 0.214 0.000 0.747 188 L CB -0.851 41.271 42.059 0.105 0.000 0.896 188 L HN 0.489 nan 8.230 nan 0.000 0.432 189 H N -0.247 118.917 119.070 0.157 0.000 2.428 189 H HA -0.141 4.370 4.556 -0.076 0.000 0.296 189 H C 2.298 177.698 175.328 0.120 0.000 1.062 189 H CA 0.931 57.049 56.048 0.116 0.000 1.350 189 H CB 0.384 30.188 29.762 0.071 0.000 1.403 189 H HN 0.416 nan 8.280 nan 0.000 0.533 190 Q N -0.313 119.584 119.800 0.160 0.000 2.135 190 Q HA -0.169 4.125 4.340 -0.078 0.000 0.204 190 Q C 1.821 177.829 176.000 0.014 0.000 0.981 190 Q CA 1.733 57.550 55.803 0.023 0.000 0.856 190 Q CB -0.030 28.724 28.738 0.027 0.000 0.902 190 Q HN 0.437 nan 8.270 nan 0.000 0.425 191 F N 0.015 119.991 119.950 0.044 0.000 2.206 191 F HA -0.110 4.370 4.527 -0.078 0.000 0.298 191 F C 1.894 177.739 175.800 0.075 0.000 1.090 191 F CA 0.837 58.874 58.000 0.061 0.000 1.323 191 F CB -0.096 38.952 39.000 0.081 0.000 1.028 191 F HN 0.012 nan 8.300 nan 0.000 0.492 192 L N -1.077 120.318 121.223 0.286 0.000 2.083 192 L HA -0.147 4.147 4.340 -0.078 0.000 0.209 192 L C 1.312 178.272 176.870 0.150 0.000 1.083 192 L CA 0.745 55.723 54.840 0.230 0.000 0.752 192 L CB -0.464 41.771 42.059 0.292 0.000 0.899 192 L HN -0.008 nan 8.230 nan 0.000 0.433 193 S N -0.629 115.115 115.700 0.073 0.000 2.513 193 S HA 0.214 4.637 4.470 -0.078 0.000 0.276 193 S C -1.575 173.014 174.600 -0.018 0.000 1.254 193 S CA -1.614 56.586 58.200 0.000 0.000 1.053 193 S CB 1.141 64.261 63.200 -0.134 0.000 0.958 193 S HN -0.103 nan 8.310 nan 0.000 0.491 194 P HA -0.012 nan 4.420 nan 0.000 0.222 194 P C 1.136 178.413 177.300 -0.039 0.000 1.147 194 P CA 0.842 63.930 63.100 -0.020 0.000 0.790 194 P CB 0.009 31.703 31.700 -0.010 0.000 0.780 195 S N -0.428 115.246 115.700 -0.043 0.000 2.423 195 S HA -0.060 4.364 4.470 -0.078 0.000 0.231 195 S C 1.682 176.242 174.600 -0.068 0.000 1.014 195 S CA 1.503 59.674 58.200 -0.049 0.000 0.965 195 S CB -0.609 62.566 63.200 -0.042 0.000 0.785 195 S HN 0.341 nan 8.310 nan 0.000 0.495 196 S N 0.342 115.988 115.700 -0.090 0.000 2.578 196 S HA 0.277 4.700 4.470 -0.078 0.000 0.231 196 S C -0.026 174.485 174.600 -0.149 0.000 0.994 196 S CA -0.568 57.565 58.200 -0.113 0.000 0.956 196 S CB -0.001 63.123 63.200 -0.127 0.000 0.870 196 S HN 0.262 nan 8.310 nan 0.000 0.494 197 N N 1.536 120.157 118.700 -0.130 0.000 2.577 197 N HA 0.339 5.032 4.740 -0.078 0.000 0.275 197 N C -0.942 174.508 175.510 -0.101 0.000 1.091 197 N CA -0.147 52.806 53.050 -0.163 0.000 0.843 197 N CB 1.750 40.147 38.487 -0.151 0.000 1.295 197 N HN 0.037 nan 8.380 nan 0.000 0.530 198 Q N 1.211 120.951 119.800 -0.099 0.000 2.175 198 Q HA 0.336 4.630 4.340 -0.078 0.000 0.225 198 Q C -0.193 175.777 176.000 -0.049 0.000 0.837 198 Q CA -0.171 55.594 55.803 -0.062 0.000 1.032 198 Q CB 0.497 29.201 28.738 -0.056 0.000 1.137 198 Q HN 0.369 nan 8.270 nan 0.000 0.483 199 R N 0.078 120.547 120.500 -0.052 0.000 2.643 199 R HA 0.116 4.409 4.340 -0.078 0.000 0.270 199 R C 0.824 177.131 176.300 0.011 0.000 1.061 199 R CA 0.932 57.023 56.100 -0.014 0.000 1.107 199 R CB 0.461 30.771 30.300 0.017 0.000 0.999 199 R HN 0.196 nan 8.270 nan 0.000 0.460 200 T N -3.262 111.305 114.554 0.022 0.000 3.085 200 T HA 0.033 4.337 4.350 -0.078 0.000 0.264 200 T C 0.200 174.922 174.700 0.037 0.000 1.019 200 T CA -0.456 61.656 62.100 0.021 0.000 0.910 200 T CB -0.128 68.746 68.868 0.010 0.000 1.059 200 T HN 0.644 nan 8.240 nan 0.000 0.542 201 D N 1.364 121.806 120.400 0.070 0.000 2.507 201 D HA 0.059 4.652 4.640 -0.078 0.000 0.280 201 D C 1.522 177.870 176.300 0.079 0.000 1.219 201 D CA -0.675 53.381 54.000 0.093 0.000 1.085 201 D CB 0.317 41.206 40.800 0.148 0.000 1.134 201 D HN 0.134 nan 8.370 nan 0.000 0.583 202 Q N -0.919 118.912 119.800 0.053 0.000 2.515 202 Q HA -0.110 4.183 4.340 -0.078 0.000 0.212 202 Q C 0.263 176.122 176.000 -0.235 0.000 0.970 202 Q CA 0.879 56.618 55.803 -0.105 0.000 0.941 202 Q CB -0.498 28.128 28.738 -0.186 0.000 0.998 202 Q HN 0.623 nan 8.270 nan 0.000 0.518 203 Y N 0.287 120.644 120.300 0.096 0.000 2.485 203 Y HA 0.472 4.975 4.550 -0.078 0.000 0.260 203 Y C 1.085 177.079 175.900 0.156 0.000 1.173 203 Y CA 0.034 58.237 58.100 0.172 0.000 1.252 203 Y CB 1.096 39.736 38.460 0.300 0.000 1.123 203 Y HN 0.184 nan 8.280 nan 0.000 0.524 204 G N -1.806 107.087 108.800 0.155 0.000 2.680 204 G HA2 0.545 4.458 3.960 -0.078 0.000 0.290 204 G HA3 0.545 4.458 3.960 -0.078 0.000 0.290 204 G C 0.135 175.052 174.900 0.027 0.000 1.355 204 G CA -0.206 44.941 45.100 0.077 0.000 0.903 204 G HN 0.329 nan 8.290 nan 0.000 0.474 205 G N -0.070 108.735 108.800 0.008 0.000 3.138 205 G HA2 0.071 3.984 3.960 -0.078 0.000 0.247 205 G HA3 0.071 3.984 3.960 -0.078 0.000 0.247 205 G C 0.980 175.867 174.900 -0.023 0.000 1.642 205 G CA 0.738 45.831 45.100 -0.011 0.000 1.087 205 G HN 2.284 nan 8.290 nan 0.000 0.558 206 S N 0.511 116.187 115.700 -0.041 0.000 2.576 206 S HA 0.435 4.858 4.470 -0.078 0.000 0.272 206 S C 1.535 176.082 174.600 -0.088 0.000 1.352 206 S CA 0.650 58.806 58.200 -0.073 0.000 1.021 206 S CB 1.700 64.844 63.200 -0.094 0.000 0.887 206 S HN 1.973 nan 8.310 nan 0.000 0.542 207 V N 1.508 121.336 119.914 -0.144 0.000 2.392 207 V HA -0.165 3.908 4.120 -0.078 0.000 0.249 207 V C 2.290 178.252 176.094 -0.220 0.000 1.059 207 V CA 2.538 64.736 62.300 -0.169 0.000 1.051 207 V CB -1.171 30.507 31.823 -0.242 0.000 0.658 207 V HN 0.958 nan 8.190 nan 0.000 0.455 208 E N 0.580 120.580 120.200 -0.334 0.000 2.085 208 E HA -0.190 4.113 4.350 -0.078 0.000 0.194 208 E C 2.054 178.628 176.600 -0.043 0.000 0.994 208 E CA 1.797 58.079 56.400 -0.196 0.000 0.801 208 E CB -0.359 29.239 29.700 -0.170 0.000 0.743 208 E HN 0.608 nan 8.360 nan 0.000 0.453 209 N N 0.242 118.904 118.700 -0.064 0.000 2.142 209 N HA -0.075 4.619 4.740 -0.078 0.000 0.186 209 N C 1.563 177.100 175.510 0.045 0.000 1.023 209 N CA 0.918 53.937 53.050 -0.052 0.000 0.852 209 N CB -0.102 38.358 38.487 -0.046 0.000 0.998 209 N HN 0.094 nan 8.380 nan 0.000 0.424 210 R N 0.276 120.821 120.500 0.075 0.000 2.115 210 R HA 0.104 4.397 4.340 -0.078 0.000 0.230 210 R C 1.662 178.079 176.300 0.195 0.000 1.111 210 R CA 1.142 57.337 56.100 0.159 0.000 0.976 210 R CB -0.128 30.239 30.300 0.110 0.000 0.870 210 R HN 0.155 nan 8.270 nan 0.000 0.445 211 A N 0.702 123.619 122.820 0.161 0.000 2.218 211 A HA -0.003 4.270 4.320 -0.078 0.000 0.209 211 A C 1.917 179.578 177.584 0.128 0.000 1.168 211 A CA 0.075 52.218 52.037 0.178 0.000 0.804 211 A CB -0.251 18.918 19.000 0.283 0.000 0.834 211 A HN 0.165 nan 8.150 nan 0.000 0.482 212 R N -0.493 120.065 120.500 0.097 0.000 2.083 212 R HA -0.183 4.111 4.340 -0.078 0.000 0.237 212 R C 1.977 178.330 176.300 0.087 0.000 1.137 212 R CA 1.940 58.059 56.100 0.031 0.000 0.951 212 R CB -0.396 29.797 30.300 -0.178 0.000 0.851 212 R HN 0.452 nan 8.270 nan 0.000 0.434 213 L N 0.447 121.758 121.223 0.146 0.000 1.994 213 L HA -0.135 4.158 4.340 -0.078 0.000 0.208 213 L C 2.260 179.077 176.870 -0.087 0.000 1.071 213 L CA 1.693 56.533 54.840 0.001 0.000 0.745 213 L CB -0.805 41.039 42.059 -0.357 0.000 0.892 213 L HN 0.107 nan 8.230 nan 0.000 0.431 214 V N -0.547 119.323 119.914 -0.073 0.000 2.392 214 V HA -0.267 3.806 4.120 -0.078 0.000 0.249 214 V C 2.438 178.469 176.094 -0.104 0.000 1.059 214 V CA 2.136 64.364 62.300 -0.120 0.000 1.051 214 V CB -0.231 31.554 31.823 -0.065 0.000 0.658 214 V HN 0.521 nan 8.190 nan 0.000 0.455 215 L N -0.520 120.677 121.223 -0.043 0.000 2.156 215 L HA -0.091 4.202 4.340 -0.078 0.000 0.208 215 L C 2.568 179.415 176.870 -0.038 0.000 1.095 215 L CA 1.588 56.405 54.840 -0.038 0.000 0.770 215 L CB -0.575 41.477 42.059 -0.012 0.000 0.914 215 L HN 0.365 nan 8.230 nan 0.000 0.439 216 E N -0.228 119.958 120.200 -0.023 0.000 2.077 216 E HA -0.195 4.108 4.350 -0.078 0.000 0.193 216 E C 2.281 178.855 176.600 -0.043 0.000 0.989 216 E CA 1.303 57.697 56.400 -0.011 0.000 0.800 216 E CB -0.040 29.678 29.700 0.030 0.000 0.746 216 E HN 0.271 nan 8.360 nan 0.000 0.452 217 V N 0.828 120.676 119.914 -0.111 0.000 2.307 217 V HA -0.228 3.845 4.120 -0.078 0.000 0.245 217 V C 2.370 178.386 176.094 -0.131 0.000 1.045 217 V CA 1.277 63.471 62.300 -0.177 0.000 1.024 217 V CB -0.347 31.191 31.823 -0.476 0.000 0.651 217 V HN 0.126 nan 8.190 nan 0.000 0.449 218 V N 0.318 120.155 119.914 -0.129 0.000 2.287 218 V HA -0.300 3.773 4.120 -0.078 0.000 0.248 218 V C 2.312 178.378 176.094 -0.046 0.000 1.053 218 V CA 2.348 64.594 62.300 -0.089 0.000 1.027 218 V CB -0.744 31.029 31.823 -0.083 0.000 0.646 218 V HN 0.569 nan 8.190 nan 0.000 0.447 219 D N 0.209 120.588 120.400 -0.034 0.000 2.117 219 D HA -0.121 4.472 4.640 -0.078 0.000 0.197 219 D C 2.224 178.527 176.300 0.005 0.000 0.987 219 D CA 1.656 55.649 54.000 -0.012 0.000 0.829 219 D CB -0.325 40.471 40.800 -0.007 0.000 0.961 219 D HN 0.457 nan 8.370 nan 0.000 0.460 220 A N 0.806 123.631 122.820 0.009 0.000 1.902 220 A HA -0.136 4.138 4.320 -0.078 0.000 0.217 220 A C 2.476 180.091 177.584 0.052 0.000 1.181 220 A CA 2.069 54.126 52.037 0.034 0.000 0.623 220 A CB -0.745 18.282 19.000 0.045 0.000 0.818 220 A HN 0.242 nan 8.150 nan 0.000 0.443 221 V N -3.254 116.688 119.914 0.047 0.000 2.591 221 V HA -0.167 3.907 4.120 -0.078 0.000 0.249 221 V C 2.240 178.384 176.094 0.082 0.000 1.053 221 V CA 1.588 63.937 62.300 0.081 0.000 1.068 221 V CB -1.583 30.285 31.823 0.074 0.000 0.689 221 V HN 0.519 nan 8.190 nan 0.000 0.462 222 C N 1.223 120.543 119.300 0.034 0.000 2.429 222 C HA -0.125 4.288 4.460 -0.078 0.000 0.277 222 C C 2.802 177.824 174.990 0.054 0.000 1.262 222 C CA 1.828 60.859 59.018 0.022 0.000 1.733 222 C CB -1.747 25.988 27.740 -0.009 0.000 2.010 222 C HN 0.801 nan 8.230 nan 0.000 0.483 223 N N 0.768 119.500 118.700 0.052 0.000 2.142 223 N HA -0.174 4.519 4.740 -0.078 0.000 0.186 223 N C 1.783 177.344 175.510 0.085 0.000 1.023 223 N CA 1.511 54.595 53.050 0.057 0.000 0.852 223 N CB -0.173 38.338 38.487 0.041 0.000 0.998 223 N HN 0.501 nan 8.380 nan 0.000 0.424 224 E N -0.104 120.158 120.200 0.103 0.000 2.051 224 E HA -0.132 4.171 4.350 -0.078 0.000 0.192 224 E C 1.128 177.835 176.600 0.179 0.000 0.991 224 E CA 1.252 57.719 56.400 0.112 0.000 0.799 224 E CB -0.234 29.531 29.700 0.108 0.000 0.748 224 E HN 0.435 nan 8.360 nan 0.000 0.449 225 W N -0.464 120.838 121.300 0.004 0.000 4.410 225 W HA 0.565 5.181 4.660 -0.072 0.000 0.577 225 W C -0.147 176.369 176.519 -0.004 0.000 3.396 225 W CA 0.288 57.634 57.345 0.001 0.000 1.176 225 W CB 0.037 29.497 29.460 0.001 0.000 2.173 225 W HN -0.078 nan 8.180 nan 0.000 0.374 226 S N -0.862 114.895 115.700 0.095 0.000 2.537 226 S HA 0.526 4.949 4.470 -0.078 0.000 0.270 226 S C 0.392 174.897 174.600 -0.159 0.000 1.142 226 S CA 0.018 58.181 58.200 -0.061 0.000 0.870 226 S CB 1.260 64.388 63.200 -0.121 0.000 1.112 226 S HN 0.548 nan 8.310 nan 0.000 0.466 227 A N 2.215 124.973 122.820 -0.104 0.000 1.978 227 A HA -0.111 4.163 4.320 -0.078 0.000 0.220 227 A C 1.473 178.962 177.584 -0.158 0.000 1.170 227 A CA 2.275 54.245 52.037 -0.111 0.000 0.636 227 A CB -0.820 18.136 19.000 -0.073 0.000 0.810 227 A HN 0.938 nan 8.150 nan 0.000 0.448 228 D N -1.388 118.907 120.400 -0.176 0.000 2.378 228 D HA -0.074 4.520 4.640 -0.078 0.000 0.227 228 D C 1.318 177.448 176.300 -0.283 0.000 1.012 228 D CA 0.319 54.211 54.000 -0.181 0.000 0.905 228 D CB -0.247 40.471 40.800 -0.136 0.000 0.895 228 D HN 0.320 nan 8.370 nan 0.000 0.532 229 R N -0.099 120.139 120.500 -0.436 0.000 2.397 229 R HA 0.227 4.520 4.340 -0.078 0.000 0.241 229 R C 0.002 176.031 176.300 -0.451 0.000 0.914 229 R CA -0.250 55.458 56.100 -0.654 0.000 1.071 229 R CB 0.955 30.370 30.300 -1.475 0.000 1.116 229 R HN 0.193 nan 8.270 nan 0.000 0.524 230 I N 0.671 121.046 120.570 -0.325 0.000 2.362 230 I HA 0.391 4.514 4.170 -0.078 0.000 0.289 230 I C 0.698 176.569 176.117 -0.411 0.000 0.994 230 I CA -0.835 60.293 61.300 -0.287 0.000 1.158 230 I CB 1.136 39.024 38.000 -0.186 0.000 1.315 230 I HN -0.061 nan 8.210 nan 0.000 0.451 231 G N 5.941 114.356 108.800 -0.642 0.000 2.568 231 G HA2 0.822 4.736 3.960 -0.078 0.000 0.313 231 G HA3 0.822 4.736 3.960 -0.078 0.000 0.313 231 G C -1.339 173.215 174.900 -0.577 0.000 1.227 231 G CA -0.574 43.838 45.100 -1.147 0.000 0.979 231 G HN 0.527 nan 8.290 nan 0.000 0.486 232 I N -0.476 119.849 120.570 -0.407 0.000 2.656 232 I HA 0.556 4.679 4.170 -0.078 0.000 0.292 232 I C -0.700 175.374 176.117 -0.071 0.000 1.144 232 I CA -1.042 60.148 61.300 -0.183 0.000 1.038 232 I CB 2.129 40.029 38.000 -0.166 0.000 1.244 232 I HN 0.480 nan 8.210 nan 0.000 0.420 233 R N 6.785 127.225 120.500 -0.099 0.000 2.294 233 R HA 0.715 5.009 4.340 -0.078 0.000 0.319 233 R C -1.310 174.864 176.300 -0.210 0.000 0.984 233 R CA -0.520 55.461 56.100 -0.197 0.000 0.861 233 R CB 1.481 31.520 30.300 -0.436 0.000 1.104 233 R HN 0.518 nan 8.270 nan 0.000 0.451 234 V N 0.717 120.501 119.914 -0.216 0.000 2.960 234 V HA 0.698 4.772 4.120 -0.078 0.000 0.315 234 V C -0.456 175.464 176.094 -0.291 0.000 1.087 234 V CA -0.747 61.412 62.300 -0.235 0.000 0.982 234 V CB 2.128 33.865 31.823 -0.143 0.000 1.039 234 V HN 0.832 nan 8.190 nan 0.000 0.437 235 S N 0.746 116.186 115.700 -0.433 0.000 2.204 235 S HA 0.496 4.920 4.470 -0.078 0.000 0.147 235 S C -2.143 172.294 174.600 -0.273 0.000 1.711 235 S CA -0.690 57.222 58.200 -0.480 0.000 1.274 235 S CB 1.205 63.699 63.200 -1.175 0.000 1.257 235 S HN 0.771 nan 8.310 nan 0.000 0.404 236 P HA 0.330 nan 4.420 nan 0.000 0.261 236 P C -0.269 177.128 177.300 0.162 0.000 1.268 236 P CA 0.042 63.196 63.100 0.091 0.000 0.833 236 P CB 0.238 31.992 31.700 0.091 0.000 1.231 237 I N 0.218 120.929 120.570 0.234 0.000 2.418 237 I HA 0.567 4.690 4.170 -0.078 0.000 0.287 237 I C 0.965 177.300 176.117 0.363 0.000 1.008 237 I CA -0.121 61.274 61.300 0.158 0.000 1.104 237 I CB 0.671 38.625 38.000 -0.077 0.000 1.264 237 I HN 0.153 nan 8.210 nan 0.000 0.438 238 G N 5.220 114.160 108.800 0.233 0.000 2.526 238 G HA2 -0.095 3.818 3.960 -0.078 0.000 0.250 238 G HA3 -0.095 3.818 3.960 -0.078 0.000 0.250 238 G C -0.710 174.283 174.900 0.155 0.000 1.289 238 G CA -0.894 44.290 45.100 0.140 0.000 0.947 238 G HN 0.559 nan 8.290 nan 0.000 0.517 239 T N 0.454 114.938 114.554 -0.117 0.000 2.823 239 T HA 0.690 4.994 4.350 -0.078 0.000 0.279 239 T C -1.052 173.435 174.700 -0.355 0.000 0.998 239 T CA -0.032 62.031 62.100 -0.062 0.000 0.994 239 T CB 1.174 70.006 68.868 -0.061 0.000 0.960 239 T HN 0.592 nan 8.240 nan 0.000 0.448 240 F N 1.588 121.600 119.950 0.104 0.000 2.579 240 F HA 0.416 4.895 4.527 -0.079 0.000 0.325 240 F C 0.718 176.545 175.800 0.045 0.000 1.162 240 F CA -0.962 57.102 58.000 0.108 0.000 0.946 240 F CB 1.889 41.032 39.000 0.238 0.000 1.211 240 F HN 0.597 nan 8.300 nan 0.000 0.447 241 Q N 3.141 123.025 119.800 0.141 0.000 2.435 241 Q HA -0.316 3.977 4.340 -0.078 0.000 0.312 241 Q C 0.294 176.315 176.000 0.035 0.000 1.333 241 Q CA 1.134 56.982 55.803 0.075 0.000 0.883 241 Q CB -0.941 27.827 28.738 0.050 0.000 1.170 241 Q HN 0.809 nan 8.270 nan 0.000 0.443 242 N N -3.322 115.394 118.700 0.027 0.000 2.900 242 N HA -0.178 4.516 4.740 -0.078 0.000 0.240 242 N C -0.864 174.643 175.510 -0.005 0.000 0.953 242 N CA 1.196 54.249 53.050 0.004 0.000 0.950 242 N CB -1.044 37.439 38.487 -0.007 0.000 1.102 242 N HN 0.238 nan 8.380 nan 0.000 0.593 243 V N 2.675 122.594 119.914 0.009 0.000 2.334 243 V HA 0.182 4.255 4.120 -0.078 0.000 0.267 243 V C 0.615 176.730 176.094 0.036 0.000 1.040 243 V CA -0.774 61.496 62.300 -0.050 0.000 0.866 243 V CB 1.315 33.022 31.823 -0.194 0.000 1.019 243 V HN 0.218 nan 8.190 nan 0.000 0.468 244 D N 3.909 124.324 120.400 0.024 0.000 2.478 244 D HA 0.119 4.713 4.640 -0.078 0.000 0.269 244 D C 0.336 176.688 176.300 0.087 0.000 1.232 244 D CA -0.670 53.380 54.000 0.083 0.000 1.059 244 D CB 0.822 41.648 40.800 0.043 0.000 1.104 244 D HN 0.262 nan 8.370 nan 0.000 0.566 245 N N -1.256 117.522 118.700 0.130 0.000 2.204 245 N HA 0.286 4.979 4.740 -0.078 0.000 0.219 245 N C 0.515 176.071 175.510 0.077 0.000 1.151 245 N CA 0.509 53.645 53.050 0.144 0.000 0.867 245 N CB 0.839 39.451 38.487 0.208 0.000 1.043 245 N HN 0.772 nan 8.380 nan 0.000 0.516 246 G N 2.011 110.837 108.800 0.044 0.000 2.757 246 G HA2 -0.185 3.728 3.960 -0.078 0.000 0.638 246 G HA3 -0.185 3.728 3.960 -0.078 0.000 0.638 246 G C -2.112 172.797 174.900 0.014 0.000 1.344 246 G CA -0.553 44.560 45.100 0.022 0.000 0.855 246 G HN 0.030 nan 8.290 nan 0.000 0.537 247 P HA 0.081 nan 4.420 nan 0.000 0.241 247 P C 0.531 177.828 177.300 -0.004 0.000 1.191 247 P CA 0.896 63.994 63.100 -0.002 0.000 0.771 247 P CB -0.001 31.696 31.700 -0.005 0.000 0.929 248 N N 0.100 118.801 118.700 0.001 0.000 2.599 248 N HA 0.036 4.729 4.740 -0.078 0.000 0.309 248 N C 1.146 176.661 175.510 0.008 0.000 1.743 248 N CA -0.264 52.787 53.050 0.001 0.000 0.918 248 N CB 0.259 38.747 38.487 0.002 0.000 1.339 248 N HN 0.211 nan 8.380 nan 0.000 0.493 249 E N 0.646 120.844 120.200 -0.002 0.000 2.110 249 E HA -0.303 4.001 4.350 -0.078 0.000 0.193 249 E C 1.463 178.053 176.600 -0.015 0.000 0.988 249 E CA 1.115 57.518 56.400 0.005 0.000 0.804 249 E CB 0.071 29.770 29.700 -0.002 0.000 0.745 249 E HN 0.549 nan 8.360 nan 0.000 0.458 250 E N 1.119 121.279 120.200 -0.066 0.000 2.028 250 E HA -0.169 4.134 4.350 -0.078 0.000 0.191 250 E C 2.172 178.826 176.600 0.091 0.000 0.988 250 E CA 1.102 57.466 56.400 -0.061 0.000 0.799 250 E CB -0.210 29.411 29.700 -0.132 0.000 0.755 250 E HN 0.341 nan 8.360 nan 0.000 0.447 251 A N 1.254 124.113 122.820 0.066 0.000 1.908 251 A HA -0.228 4.046 4.320 -0.078 0.000 0.218 251 A C 1.827 179.484 177.584 0.122 0.000 1.181 251 A CA 2.006 54.097 52.037 0.089 0.000 0.627 251 A CB -0.643 18.389 19.000 0.054 0.000 0.818 251 A HN 0.313 nan 8.150 nan 0.000 0.445 252 D N -0.059 120.401 120.400 0.101 0.000 2.144 252 D HA -0.010 4.584 4.640 -0.078 0.000 0.200 252 D C 2.221 178.633 176.300 0.187 0.000 0.978 252 D CA 1.422 55.501 54.000 0.131 0.000 0.833 252 D CB -0.428 40.425 40.800 0.088 0.000 0.961 252 D HN 0.426 nan 8.370 nan 0.000 0.470 253 A N 0.598 123.513 122.820 0.159 0.000 1.902 253 A HA -0.121 4.152 4.320 -0.078 0.000 0.217 253 A C 2.334 180.010 177.584 0.153 0.000 1.181 253 A CA 0.945 53.085 52.037 0.171 0.000 0.623 253 A CB -0.756 18.383 19.000 0.232 0.000 0.818 253 A HN 0.220 nan 8.150 nan 0.000 0.443 254 L N -2.081 119.245 121.223 0.171 0.000 2.141 254 L HA -0.158 4.136 4.340 -0.078 0.000 0.209 254 L C 2.573 179.498 176.870 0.091 0.000 1.094 254 L CA 1.551 56.455 54.840 0.105 0.000 0.763 254 L CB -0.666 41.461 42.059 0.112 0.000 0.908 254 L HN 0.620 nan 8.230 nan 0.000 0.437 255 Y N 0.924 121.249 120.300 0.041 0.000 2.097 255 Y HA -0.312 4.192 4.550 -0.076 0.000 0.282 255 Y C 2.407 178.324 175.900 0.027 0.000 1.152 255 Y CA 1.791 59.909 58.100 0.031 0.000 1.136 255 Y CB -0.244 38.233 38.460 0.030 0.000 0.975 255 Y HN 0.047 nan 8.280 nan 0.000 0.498 256 L N 0.555 121.777 121.223 -0.001 0.000 2.046 256 L HA -0.183 4.110 4.340 -0.078 0.000 0.208 256 L C 2.193 178.979 176.870 -0.139 0.000 1.077 256 L CA 1.849 56.632 54.840 -0.096 0.000 0.747 256 L CB -0.877 41.217 42.059 0.058 0.000 0.896 256 L HN 0.409 nan 8.230 nan 0.000 0.432 257 I N -0.628 119.895 120.570 -0.079 0.000 2.226 257 I HA -0.265 3.858 4.170 -0.078 0.000 0.245 257 I C 2.418 178.509 176.117 -0.043 0.000 1.100 257 I CA 1.284 62.545 61.300 -0.066 0.000 1.374 257 I CB -0.380 37.577 38.000 -0.072 0.000 1.057 257 I HN 0.349 nan 8.210 nan 0.000 0.413 258 E N 0.507 120.650 120.200 -0.095 0.000 2.085 258 E HA -0.228 4.076 4.350 -0.078 0.000 0.194 258 E C 2.113 178.634 176.600 -0.133 0.000 0.994 258 E CA 1.049 57.391 56.400 -0.097 0.000 0.801 258 E CB -0.015 29.625 29.700 -0.101 0.000 0.743 258 E HN 0.417 nan 8.360 nan 0.000 0.453 259 E N 0.613 120.656 120.200 -0.262 0.000 2.072 259 E HA -0.148 4.156 4.350 -0.078 0.000 0.191 259 E C 2.297 178.835 176.600 -0.103 0.000 0.985 259 E CA 0.652 56.911 56.400 -0.235 0.000 0.801 259 E CB -0.186 29.285 29.700 -0.382 0.000 0.750 259 E HN 0.311 nan 8.360 nan 0.000 0.452 260 L N 0.535 121.722 121.223 -0.060 0.000 2.083 260 L HA -0.148 4.146 4.340 -0.078 0.000 0.209 260 L C 2.527 179.462 176.870 0.108 0.000 1.083 260 L CA 1.080 55.938 54.840 0.029 0.000 0.752 260 L CB -0.510 41.573 42.059 0.041 0.000 0.899 260 L HN 0.053 nan 8.230 nan 0.000 0.433 261 A N 0.135 123.024 122.820 0.116 0.000 1.972 261 A HA -0.220 4.054 4.320 -0.078 0.000 0.219 261 A C 2.277 179.849 177.584 -0.019 0.000 1.169 261 A CA 1.588 53.633 52.037 0.014 0.000 0.635 261 A CB -0.343 18.630 19.000 -0.045 0.000 0.810 261 A HN 0.351 nan 8.150 nan 0.000 0.446 262 K N -0.898 119.494 120.400 -0.013 0.000 2.209 262 K HA -0.104 4.169 4.320 -0.078 0.000 0.204 262 K C 1.860 178.445 176.600 -0.026 0.000 1.048 262 K CA 1.302 57.577 56.287 -0.020 0.000 0.940 262 K CB -0.083 32.400 32.500 -0.028 0.000 0.729 262 K HN 0.232 nan 8.250 nan 0.000 0.451 263 R N -0.315 120.171 120.500 -0.023 0.000 2.299 263 R HA 0.056 4.350 4.340 -0.078 0.000 0.197 263 R C 0.820 177.097 176.300 -0.039 0.000 0.971 263 R CA 0.650 56.734 56.100 -0.026 0.000 1.030 263 R CB 0.051 30.338 30.300 -0.022 0.000 0.932 263 R HN 0.336 nan 8.270 nan 0.000 0.477 264 G N 1.738 110.503 108.800 -0.057 0.000 2.273 264 G HA2 -0.287 3.627 3.960 -0.078 0.000 0.280 264 G HA3 -0.287 3.627 3.960 -0.078 0.000 0.280 264 G C 0.305 175.155 174.900 -0.082 0.000 1.047 264 G CA 0.527 45.572 45.100 -0.092 0.000 0.869 264 G HN 0.468 nan 8.290 nan 0.000 0.502 265 I N -3.131 117.416 120.570 -0.037 0.000 3.138 265 I HA 0.670 4.793 4.170 -0.078 0.000 0.288 265 I C 1.579 177.711 176.117 0.026 0.000 1.148 265 I CA -0.282 61.010 61.300 -0.013 0.000 1.315 265 I CB 0.609 38.617 38.000 0.014 0.000 1.426 265 I HN 0.133 nan 8.210 nan 0.000 0.615 266 A N 2.919 125.727 122.820 -0.021 0.000 1.898 266 A HA 0.043 4.316 4.320 -0.078 0.000 0.216 266 A C 0.621 178.359 177.584 0.255 0.000 1.181 266 A CA 1.675 53.737 52.037 0.042 0.000 0.620 266 A CB -0.575 18.410 19.000 -0.025 0.000 0.819 266 A HN 0.945 nan 8.150 nan 0.000 0.442 267 Y N -4.479 115.934 120.300 0.187 0.000 2.641 267 Y HA 0.643 5.153 4.550 -0.066 0.000 0.333 267 Y C -1.575 174.317 175.900 -0.014 0.000 1.174 267 Y CA -2.398 55.818 58.100 0.194 0.000 1.057 267 Y CB 0.604 39.111 38.460 0.077 0.000 1.322 267 Y HN 0.083 nan 8.280 nan 0.000 0.457 268 L N 3.328 124.565 121.223 0.024 0.000 2.319 268 L HA 0.506 4.799 4.340 -0.078 0.000 0.281 268 L C -1.372 175.519 176.870 0.035 0.000 1.005 268 L CA -0.365 54.293 54.840 -0.303 0.000 0.828 268 L CB 1.071 42.496 42.059 -1.056 0.000 1.227 268 L HN 0.936 nan 8.230 nan 0.000 0.415 269 H N 6.304 125.390 119.070 0.027 0.000 2.581 269 H HA 0.477 4.993 4.556 -0.067 0.000 0.308 269 H C -1.032 174.251 175.328 -0.075 0.000 1.040 269 H CA -1.068 54.968 56.048 -0.019 0.000 1.231 269 H CB 0.946 30.753 29.762 0.075 0.000 1.396 269 H HN 0.496 nan 8.280 nan 0.000 0.467 270 M N 4.108 123.809 119.600 0.168 0.000 2.061 270 M HA 0.089 4.522 4.480 -0.078 0.000 0.346 270 M C 0.052 176.390 176.300 0.063 0.000 1.112 270 M CA -0.287 55.068 55.300 0.092 0.000 1.021 270 M CB 1.116 33.817 32.600 0.168 0.000 1.530 270 M HN 0.443 nan 8.290 nan 0.000 0.437 271 S N 2.897 118.580 115.700 -0.027 0.000 2.400 271 S HA 0.191 4.614 4.470 -0.078 0.000 0.295 271 S C 0.949 175.660 174.600 0.185 0.000 1.113 271 S CA -0.329 57.904 58.200 0.055 0.000 1.064 271 S CB 0.341 63.574 63.200 0.055 0.000 0.990 271 S HN 0.677 nan 8.310 nan 0.000 0.502 272 E N 2.567 122.843 120.200 0.127 0.000 2.230 272 E HA 0.053 4.356 4.350 -0.078 0.000 0.192 272 E C 0.541 177.305 176.600 0.273 0.000 0.987 272 E CA 0.583 56.971 56.400 -0.019 0.000 0.841 272 E CB 0.341 29.759 29.700 -0.471 0.000 0.783 272 E HN 0.805 nan 8.360 nan 0.000 0.481 273 T N -0.954 113.788 114.554 0.314 0.000 2.868 273 T HA 0.162 4.465 4.350 -0.078 0.000 0.306 273 T C -0.795 174.064 174.700 0.265 0.000 1.224 273 T CA -1.219 61.012 62.100 0.218 0.000 1.012 273 T CB 2.197 71.101 68.868 0.060 0.000 1.221 273 T HN -0.013 nan 8.240 nan 0.000 0.499 274 D N 0.979 121.317 120.400 -0.103 0.000 2.398 274 D HA 0.151 4.745 4.640 -0.078 0.000 0.247 274 D C 1.304 177.616 176.300 0.020 0.000 1.227 274 D CA -0.796 53.197 54.000 -0.012 0.000 0.980 274 D CB 0.761 41.431 40.800 -0.217 0.000 1.106 274 D HN 0.553 nan 8.370 nan 0.000 0.493 275 L N 0.255 121.508 121.223 0.050 0.000 2.187 275 L HA -0.144 4.149 4.340 -0.078 0.000 0.213 275 L C 2.467 179.367 176.870 0.049 0.000 1.100 275 L CA 1.513 56.398 54.840 0.076 0.000 0.765 275 L CB -0.507 41.620 42.059 0.114 0.000 0.904 275 L HN 0.536 nan 8.230 nan 0.000 0.437 276 A N -0.288 122.540 122.820 0.014 0.000 2.235 276 A HA 0.389 4.662 4.320 -0.078 0.000 0.208 276 A C 1.205 178.779 177.584 -0.017 0.000 1.172 276 A CA 0.751 52.789 52.037 0.002 0.000 0.786 276 A CB -0.448 18.545 19.000 -0.011 0.000 0.804 276 A HN 0.486 nan 8.150 nan 0.000 0.479 277 G N -3.024 105.759 108.800 -0.028 0.000 2.661 277 G HA2 0.484 4.398 3.960 -0.078 0.000 0.685 277 G HA3 0.484 4.398 3.960 -0.078 0.000 0.685 277 G C -0.013 174.850 174.900 -0.062 0.000 1.298 277 G CA -0.499 44.585 45.100 -0.026 0.000 0.855 277 G HN 1.990 nan 8.290 nan 0.000 0.560 278 G N -1.697 107.082 108.800 -0.034 0.000 2.441 278 G HA2 0.903 4.816 3.960 -0.078 0.000 0.294 278 G HA3 0.903 4.816 3.960 -0.078 0.000 0.294 278 G C -0.281 174.625 174.900 0.009 0.000 1.393 278 G CA 0.606 45.687 45.100 -0.032 0.000 0.796 278 G HN 2.056 nan 8.290 nan 0.000 0.494 279 K N 1.031 121.444 120.400 0.022 0.000 2.401 279 K HA 0.627 4.900 4.320 -0.078 0.000 0.278 279 K C -1.613 175.042 176.600 0.093 0.000 1.018 279 K CA -0.675 55.636 56.287 0.040 0.000 0.981 279 K CB -0.531 31.984 32.500 0.026 0.000 0.933 279 K HN 0.645 nan 8.250 nan 0.000 0.477 280 P HA 0.133 nan 4.420 nan 0.000 0.274 280 P C -0.841 176.609 177.300 0.250 0.000 1.231 280 P CA -0.463 62.710 63.100 0.122 0.000 0.790 280 P CB 0.217 31.952 31.700 0.058 0.000 0.951 281 Y N 0.568 120.911 120.300 0.071 0.000 2.526 281 Y HA 0.047 4.550 4.550 -0.078 0.000 0.330 281 Y C 1.692 177.665 175.900 0.121 0.000 1.156 281 Y CA -0.504 57.680 58.100 0.139 0.000 1.419 281 Y CB -0.188 38.419 38.460 0.245 0.000 1.250 281 Y HN 0.333 nan 8.280 nan 0.000 0.540 282 S N 1.914 117.762 115.700 0.246 0.000 2.592 282 S HA 0.138 4.562 4.470 -0.078 0.000 0.271 282 S C 0.921 175.639 174.600 0.196 0.000 1.326 282 S CA -0.679 57.625 58.200 0.174 0.000 1.024 282 S CB 1.035 64.307 63.200 0.120 0.000 0.921 282 S HN 0.728 nan 8.310 nan 0.000 0.527 283 E N 1.339 121.615 120.200 0.127 0.000 2.153 283 E HA -0.132 4.171 4.350 -0.078 0.000 0.194 283 E C 2.323 178.975 176.600 0.088 0.000 0.988 283 E CA 1.107 57.567 56.400 0.100 0.000 0.811 283 E CB -0.426 29.313 29.700 0.064 0.000 0.746 283 E HN 0.838 nan 8.360 nan 0.000 0.466 284 A N 1.274 124.150 122.820 0.094 0.000 1.883 284 A HA -0.222 4.051 4.320 -0.078 0.000 0.217 284 A C 1.981 179.630 177.584 0.108 0.000 1.186 284 A CA 1.357 53.446 52.037 0.085 0.000 0.624 284 A CB -0.779 18.271 19.000 0.083 0.000 0.822 284 A HN 0.346 nan 8.150 nan 0.000 0.444 285 F N 0.750 120.695 119.950 -0.009 0.000 2.134 285 F HA -0.131 4.351 4.527 -0.075 0.000 0.299 285 F C 2.385 178.171 175.800 -0.022 0.000 1.097 285 F CA 1.726 59.699 58.000 -0.046 0.000 1.264 285 F CB -0.339 38.586 39.000 -0.124 0.000 1.001 285 F HN 0.121 nan 8.300 nan 0.000 0.479 286 R N -0.136 120.328 120.500 -0.061 0.000 2.105 286 R HA -0.191 4.102 4.340 -0.078 0.000 0.239 286 R C 2.229 178.451 176.300 -0.130 0.000 1.135 286 R CA 1.611 57.646 56.100 -0.108 0.000 0.967 286 R CB -0.581 29.762 30.300 0.073 0.000 0.861 286 R HN 0.419 nan 8.270 nan 0.000 0.442 287 Q N 0.756 120.517 119.800 -0.066 0.000 2.079 287 Q HA -0.127 4.166 4.340 -0.078 0.000 0.200 287 Q C 1.932 177.883 176.000 -0.083 0.000 0.974 287 Q CA 1.364 57.138 55.803 -0.049 0.000 0.840 287 Q CB -0.068 28.665 28.738 -0.009 0.000 0.898 287 Q HN 0.365 nan 8.270 nan 0.000 0.430 288 K N 0.029 120.359 120.400 -0.117 0.000 2.097 288 K HA -0.086 4.187 4.320 -0.078 0.000 0.206 288 K C 2.190 178.671 176.600 -0.198 0.000 1.049 288 K CA 1.092 57.306 56.287 -0.122 0.000 0.933 288 K CB -0.011 32.444 32.500 -0.075 0.000 0.717 288 K HN -0.016 nan 8.250 nan 0.000 0.442 289 V N 1.117 120.816 119.914 -0.358 0.000 2.307 289 V HA -0.218 3.855 4.120 -0.078 0.000 0.245 289 V C 2.311 178.316 176.094 -0.147 0.000 1.045 289 V CA 1.688 63.799 62.300 -0.315 0.000 1.024 289 V CB -0.423 31.134 31.823 -0.442 0.000 0.651 289 V HN 0.223 nan 8.190 nan 0.000 0.449 290 R N 1.498 121.929 120.500 -0.114 0.000 2.105 290 R HA -0.200 4.093 4.340 -0.078 0.000 0.239 290 R C 2.222 178.500 176.300 -0.038 0.000 1.135 290 R CA 2.132 58.205 56.100 -0.044 0.000 0.967 290 R CB -0.614 29.669 30.300 -0.028 0.000 0.861 290 R HN 0.794 nan 8.270 nan 0.000 0.442 291 E N -0.807 119.369 120.200 -0.040 0.000 2.427 291 E HA -0.131 4.173 4.350 -0.078 0.000 0.196 291 E C 1.555 178.133 176.600 -0.035 0.000 1.028 291 E CA 0.677 57.075 56.400 -0.002 0.000 0.864 291 E CB -0.041 29.666 29.700 0.012 0.000 0.813 291 E HN 0.294 nan 8.360 nan 0.000 0.514 292 R N -0.686 119.743 120.500 -0.118 0.000 2.237 292 R HA 0.202 4.496 4.340 -0.078 0.000 0.195 292 R C -0.243 175.824 176.300 -0.388 0.000 0.956 292 R CA 0.105 56.105 56.100 -0.166 0.000 1.029 292 R CB 0.356 30.610 30.300 -0.077 0.000 0.972 292 R HN 0.080 nan 8.270 nan 0.000 0.493 293 F N 0.690 120.317 119.950 -0.540 0.000 2.467 293 F HA 0.291 4.766 4.527 -0.087 0.000 0.336 293 F C 0.377 175.863 175.800 -0.524 0.000 1.123 293 F CA -0.891 56.803 58.000 -0.510 0.000 0.964 293 F CB 1.137 39.994 39.000 -0.238 0.000 1.136 293 F HN -0.005 nan 8.300 nan 0.000 0.447 294 H N 3.908 122.585 119.070 -0.655 0.000 2.592 294 H HA 0.327 4.835 4.556 -0.080 0.000 0.279 294 H C 0.794 175.860 175.328 -0.437 0.000 1.089 294 H CA 0.268 56.079 56.048 -0.395 0.000 1.150 294 H CB 0.332 29.922 29.762 -0.287 0.000 1.575 294 H HN 0.683 nan 8.280 nan 0.000 0.547 295 G N 0.356 108.740 108.800 -0.694 0.000 2.795 295 G HA2 0.371 4.284 3.960 -0.078 0.000 0.267 295 G HA3 0.371 4.284 3.960 -0.078 0.000 0.267 295 G C -0.422 174.596 174.900 0.196 0.000 1.362 295 G CA -0.483 44.499 45.100 -0.196 0.000 1.048 295 G HN 0.045 nan 8.290 nan 0.000 0.547 296 V N 0.486 120.564 119.914 0.273 0.000 2.655 296 V HA 0.193 4.266 4.120 -0.078 0.000 0.300 296 V C 0.119 176.360 176.094 0.244 0.000 1.044 296 V CA 0.388 62.812 62.300 0.206 0.000 1.095 296 V CB 0.774 32.688 31.823 0.152 0.000 0.952 296 V HN 0.337 nan 8.190 nan 0.000 0.485 297 I N 6.208 126.827 120.570 0.082 0.000 2.378 297 I HA 0.462 4.586 4.170 -0.078 0.000 0.291 297 I C -0.377 175.645 176.117 -0.158 0.000 0.992 297 I CA -0.319 60.968 61.300 -0.022 0.000 1.154 297 I CB 1.577 39.571 38.000 -0.011 0.000 1.315 297 I HN 0.415 nan 8.210 nan 0.000 0.448 298 I N 5.295 125.729 120.570 -0.227 0.000 2.354 298 I HA 0.434 4.557 4.170 -0.078 0.000 0.292 298 I C 0.676 176.606 176.117 -0.312 0.000 0.989 298 I CA -0.396 60.649 61.300 -0.425 0.000 1.188 298 I CB 1.679 39.260 38.000 -0.699 0.000 1.342 298 I HN 0.590 nan 8.210 nan 0.000 0.457 299 G N 4.331 112.878 108.800 -0.422 0.000 2.389 299 G HA2 0.777 4.690 3.960 -0.078 0.000 0.317 299 G HA3 0.777 4.690 3.960 -0.078 0.000 0.317 299 G C -0.947 173.566 174.900 -0.644 0.000 1.137 299 G CA -0.363 44.499 45.100 -0.396 0.000 0.870 299 G HN 0.800 nan 8.290 nan 0.000 0.496 300 A N -0.190 122.475 122.820 -0.259 0.000 2.594 300 A HA 0.969 5.242 4.320 -0.078 0.000 0.295 300 A C -0.077 177.608 177.584 0.168 0.000 1.071 300 A CA -0.056 51.900 52.037 -0.135 0.000 0.685 300 A CB 1.599 20.655 19.000 0.093 0.000 1.285 300 A HN 2.531 nan 8.150 nan 0.000 0.405 301 G N -0.087 108.852 108.800 0.231 0.000 2.881 301 G HA2 0.565 4.478 3.960 -0.078 0.000 0.597 301 G HA3 0.565 4.478 3.960 -0.078 0.000 0.597 301 G C 0.609 175.637 174.900 0.214 0.000 1.188 301 G CA 0.846 46.074 45.100 0.214 0.000 1.218 301 G HN 2.635 nan 8.290 nan 0.000 0.544 302 A N 0.353 123.287 122.820 0.189 0.000 2.832 302 A HA -0.188 4.086 4.320 -0.078 0.000 0.280 302 A C 0.657 178.335 177.584 0.157 0.000 1.464 302 A CA 1.706 53.834 52.037 0.152 0.000 0.804 302 A CB -2.148 16.899 19.000 0.079 0.000 1.020 302 A HN 2.045 nan 8.150 nan 0.000 0.563 303 Y N 0.749 121.073 120.300 0.040 0.000 2.397 303 Y HA 0.407 4.911 4.550 -0.076 0.000 0.335 303 Y C 1.619 177.660 175.900 0.236 0.000 1.213 303 Y CA 1.130 59.253 58.100 0.039 0.000 1.391 303 Y CB 0.667 39.020 38.460 -0.178 0.000 1.293 303 Y HN 0.632 nan 8.280 nan 0.000 0.557 304 T N -1.481 113.255 114.554 0.302 0.000 2.952 304 T HA 0.618 4.921 4.350 -0.078 0.000 0.286 304 T C 1.045 175.959 174.700 0.356 0.000 1.024 304 T CA -0.428 61.846 62.100 0.291 0.000 1.029 304 T CB 1.592 70.532 68.868 0.120 0.000 1.094 304 T HN 0.684 nan 8.240 nan 0.000 0.515 305 A N 0.614 123.588 122.820 0.257 0.000 1.940 305 A HA -0.082 4.191 4.320 -0.078 0.000 0.219 305 A C 2.107 179.772 177.584 0.136 0.000 1.176 305 A CA 1.849 54.013 52.037 0.212 0.000 0.631 305 A CB -1.109 17.950 19.000 0.099 0.000 0.814 305 A HN 0.912 nan 8.150 nan 0.000 0.446 306 E N -0.206 120.052 120.200 0.098 0.000 2.058 306 E HA -0.178 4.126 4.350 -0.078 0.000 0.194 306 E C 2.028 178.658 176.600 0.049 0.000 0.997 306 E CA 1.643 58.078 56.400 0.059 0.000 0.801 306 E CB -0.206 29.518 29.700 0.039 0.000 0.746 306 E HN 0.705 nan 8.360 nan 0.000 0.450 307 K N 0.099 120.528 120.400 0.048 0.000 2.057 307 K HA -0.056 4.217 4.320 -0.078 0.000 0.206 307 K C 2.072 178.720 176.600 0.080 0.000 1.050 307 K CA 1.094 57.376 56.287 -0.009 0.000 0.935 307 K CB -0.125 32.275 32.500 -0.168 0.000 0.715 307 K HN 0.137 nan 8.250 nan 0.000 0.439 308 A N 1.743 124.686 122.820 0.205 0.000 1.883 308 A HA -0.192 4.081 4.320 -0.078 0.000 0.217 308 A C 1.942 179.552 177.584 0.043 0.000 1.186 308 A CA 1.691 53.830 52.037 0.169 0.000 0.624 308 A CB -0.517 18.546 19.000 0.105 0.000 0.822 308 A HN 0.359 nan 8.150 nan 0.000 0.444 309 E N -0.199 120.019 120.200 0.030 0.000 2.077 309 E HA -0.224 4.080 4.350 -0.078 0.000 0.193 309 E C 1.724 178.328 176.600 0.006 0.000 0.989 309 E CA 1.583 57.982 56.400 -0.001 0.000 0.800 309 E CB -0.483 29.223 29.700 0.010 0.000 0.746 309 E HN 0.759 nan 8.360 nan 0.000 0.452 310 D N 0.409 120.819 120.400 0.017 0.000 2.104 310 D HA -0.128 4.465 4.640 -0.078 0.000 0.194 310 D C 2.089 178.396 176.300 0.012 0.000 0.994 310 D CA 1.023 55.030 54.000 0.012 0.000 0.830 310 D CB -0.046 40.758 40.800 0.006 0.000 0.959 310 D HN 0.073 nan 8.370 nan 0.000 0.452 311 L N -0.135 121.102 121.223 0.024 0.000 2.179 311 L HA 0.028 4.321 4.340 -0.078 0.000 0.208 311 L C 2.451 179.324 176.870 0.005 0.000 1.096 311 L CA 0.312 55.170 54.840 0.029 0.000 0.779 311 L CB -0.213 41.888 42.059 0.070 0.000 0.922 311 L HN 0.155 nan 8.230 nan 0.000 0.443 312 I N 0.015 120.575 120.570 -0.015 0.000 2.252 312 I HA -0.187 3.937 4.170 -0.078 0.000 0.245 312 I C 2.616 178.716 176.117 -0.028 0.000 1.102 312 I CA 1.435 62.708 61.300 -0.045 0.000 1.385 312 I CB -0.777 37.174 38.000 -0.083 0.000 1.064 312 I HN 0.254 nan 8.210 nan 0.000 0.414 313 G N 0.845 109.635 108.800 -0.017 0.000 2.422 313 G HA2 -0.229 3.684 3.960 -0.078 0.000 0.218 313 G HA3 -0.229 3.684 3.960 -0.078 0.000 0.218 313 G C 1.660 176.558 174.900 -0.003 0.000 1.146 313 G CA 0.521 45.616 45.100 -0.009 0.000 0.769 313 G HN 0.336 nan 8.290 nan 0.000 0.547 314 K N -0.021 120.379 120.400 0.001 0.000 2.525 314 K HA 0.217 4.491 4.320 -0.078 0.000 0.192 314 K C 1.593 178.194 176.600 0.003 0.000 1.029 314 K CA 0.373 56.663 56.287 0.005 0.000 1.029 314 K CB 0.091 32.597 32.500 0.011 0.000 0.814 314 K HN 0.326 nan 8.250 nan 0.000 0.503 315 G N 1.207 110.005 108.800 -0.004 0.000 2.160 315 G HA2 -0.265 3.648 3.960 -0.078 0.000 0.251 315 G HA3 -0.265 3.648 3.960 -0.078 0.000 0.251 315 G C 0.544 175.443 174.900 -0.003 0.000 1.008 315 G CA 0.162 45.258 45.100 -0.006 0.000 0.724 315 G HN 0.269 nan 8.290 nan 0.000 0.514 316 L N -0.535 120.688 121.223 -0.001 0.000 2.357 316 L HA 0.449 4.742 4.340 -0.078 0.000 0.211 316 L C 1.676 178.545 176.870 -0.002 0.000 1.075 316 L CA 1.003 55.846 54.840 0.005 0.000 0.830 316 L CB -0.041 42.031 42.059 0.023 0.000 0.996 316 L HN 0.604 nan 8.230 nan 0.000 0.467 317 I N -5.403 115.156 120.570 -0.019 0.000 3.145 317 I HA 0.386 4.510 4.170 -0.078 0.000 0.313 317 I C -0.462 175.598 176.117 -0.095 0.000 1.122 317 I CA -0.761 60.504 61.300 -0.059 0.000 0.987 317 I CB 2.194 40.144 38.000 -0.082 0.000 1.236 317 I HN -0.186 nan 8.210 nan 0.000 0.453 318 D N 1.675 121.987 120.400 -0.145 0.000 2.422 318 D HA 0.385 4.979 4.640 -0.078 0.000 0.218 318 D C 0.435 176.555 176.300 -0.300 0.000 1.047 318 D CA 0.539 54.438 54.000 -0.168 0.000 0.885 318 D CB 1.594 42.325 40.800 -0.114 0.000 1.035 318 D HN 0.679 nan 8.370 nan 0.000 0.502 319 A N 0.281 122.830 122.820 -0.452 0.000 2.602 319 A HA 0.607 4.881 4.320 -0.078 0.000 0.290 319 A C -1.467 175.654 177.584 -0.771 0.000 1.114 319 A CA -0.495 51.092 52.037 -0.750 0.000 0.683 319 A CB 1.842 20.024 19.000 -1.363 0.000 1.281 319 A HN -0.101 nan 8.150 nan 0.000 0.416 320 V N 0.284 119.683 119.914 -0.858 0.000 2.656 320 V HA 0.726 4.800 4.120 -0.078 0.000 0.307 320 V C 0.206 175.796 176.094 -0.839 0.000 1.051 320 V CA -0.158 61.573 62.300 -0.949 0.000 0.893 320 V CB 1.765 32.951 31.823 -1.061 0.000 0.999 320 V HN 1.549 nan 8.190 nan 0.000 0.426 321 A N 4.646 127.029 122.820 -0.729 0.000 2.260 321 A HA 0.849 5.122 4.320 -0.078 0.000 0.314 321 A C -1.010 176.360 177.584 -0.357 0.000 1.257 321 A CA -0.224 51.605 52.037 -0.347 0.000 0.871 321 A CB 0.164 19.050 19.000 -0.189 0.000 1.166 321 A HN 0.590 nan 8.150 nan 0.000 0.522 322 F N 1.933 121.936 119.950 0.089 0.000 2.420 322 F HA 0.543 5.016 4.527 -0.090 0.000 0.342 322 F C 1.307 177.209 175.800 0.170 0.000 1.113 322 F CA 0.437 58.508 58.000 0.119 0.000 1.059 322 F CB 2.123 41.181 39.000 0.097 0.000 1.128 322 F HN 0.669 nan 8.300 nan 0.000 0.475 323 G N 2.382 111.348 108.800 0.277 0.000 2.680 323 G HA2 0.020 3.933 3.960 -0.078 0.000 0.224 323 G HA3 0.020 3.933 3.960 -0.078 0.000 0.224 323 G C 1.442 176.393 174.900 0.086 0.000 1.454 323 G CA -0.181 45.015 45.100 0.160 0.000 0.900 323 G HN 0.530 nan 8.290 nan 0.000 0.570 324 R N 0.582 121.098 120.500 0.027 0.000 2.120 324 R HA -0.027 4.267 4.340 -0.078 0.000 0.234 324 R C 2.057 178.326 176.300 -0.052 0.000 1.123 324 R CA 1.415 57.469 56.100 -0.076 0.000 0.975 324 R CB -0.149 30.158 30.300 0.012 0.000 0.866 324 R HN 0.247 nan 8.270 nan 0.000 0.446 325 D N -0.439 119.958 120.400 -0.005 0.000 2.178 325 D HA -0.166 4.427 4.640 -0.078 0.000 0.201 325 D C 1.427 177.599 176.300 -0.214 0.000 0.980 325 D CA 1.217 55.139 54.000 -0.130 0.000 0.842 325 D CB -0.102 40.565 40.800 -0.222 0.000 0.948 325 D HN 0.222 nan 8.370 nan 0.000 0.472 326 Y N 0.829 121.074 120.300 -0.091 0.000 2.314 326 Y HA 0.021 4.519 4.550 -0.086 0.000 0.293 326 Y C 2.295 178.078 175.900 -0.195 0.000 1.129 326 Y CA 0.216 58.245 58.100 -0.119 0.000 1.201 326 Y CB -0.218 38.216 38.460 -0.044 0.000 0.999 326 Y HN -0.058 nan 8.280 nan 0.000 0.541 327 I N -0.782 119.751 120.570 -0.061 0.000 2.151 327 I HA -0.378 3.745 4.170 -0.078 0.000 0.243 327 I C 2.312 178.107 176.117 -0.536 0.000 1.080 327 I CA 1.705 62.902 61.300 -0.173 0.000 1.339 327 I CB -0.467 37.353 38.000 -0.301 0.000 1.039 327 I HN 0.180 nan 8.210 nan 0.000 0.409 328 A N -0.523 121.899 122.820 -0.662 0.000 2.195 328 A HA 0.101 4.374 4.320 -0.078 0.000 0.210 328 A C 0.613 177.862 177.584 -0.558 0.000 1.165 328 A CA 0.305 51.637 52.037 -1.175 0.000 0.806 328 A CB -0.067 18.595 19.000 -0.564 0.000 0.847 328 A HN 0.398 nan 8.150 nan 0.000 0.482 329 N N 0.248 118.749 118.700 -0.332 0.000 2.648 329 N HA 0.181 4.874 4.740 -0.078 0.000 0.261 329 N C -2.618 172.795 175.510 -0.162 0.000 1.138 329 N CA -1.016 51.908 53.050 -0.211 0.000 0.804 329 N CB 1.898 40.229 38.487 -0.259 0.000 1.237 329 N HN 0.033 nan 8.380 nan 0.000 0.532 330 P HA -0.116 nan 4.420 nan 0.000 0.218 330 P C 0.241 177.565 177.300 0.039 0.000 1.149 330 P CA 1.431 64.535 63.100 0.006 0.000 0.817 330 P CB 0.185 31.880 31.700 -0.009 0.000 0.785 331 D N -0.424 119.959 120.400 -0.027 0.000 2.894 331 D HA 0.029 4.623 4.640 -0.078 0.000 0.248 331 D C 1.373 177.610 176.300 -0.104 0.000 1.291 331 D CA -0.652 53.331 54.000 -0.028 0.000 0.840 331 D CB -0.537 40.249 40.800 -0.023 0.000 1.044 331 D HN -0.039 nan 8.370 nan 0.000 0.484 332 L N 0.330 121.405 121.223 -0.246 0.000 2.079 332 L HA -0.196 4.097 4.340 -0.078 0.000 0.210 332 L C 1.936 178.686 176.870 -0.199 0.000 1.081 332 L CA 1.449 56.051 54.840 -0.397 0.000 0.752 332 L CB -0.305 41.186 42.059 -0.946 0.000 0.896 332 L HN 0.061 nan 8.230 nan 0.000 0.433 333 V N -0.065 119.822 119.914 -0.046 0.000 2.255 333 V HA -0.343 3.731 4.120 -0.078 0.000 0.247 333 V C 2.778 178.898 176.094 0.042 0.000 1.051 333 V CA 1.862 64.235 62.300 0.122 0.000 1.018 333 V CB -1.416 30.523 31.823 0.194 0.000 0.641 333 V HN 0.621 nan 8.190 nan 0.000 0.445 334 A N -0.276 122.527 122.820 -0.027 0.000 1.933 334 A HA -0.237 4.037 4.320 -0.078 0.000 0.218 334 A C 2.358 179.877 177.584 -0.108 0.000 1.175 334 A CA 1.932 53.917 52.037 -0.087 0.000 0.628 334 A CB -0.500 18.463 19.000 -0.061 0.000 0.814 334 A HN 0.537 nan 8.150 nan 0.000 0.444 335 R N -0.610 119.835 120.500 -0.093 0.000 2.075 335 R HA 0.009 4.303 4.340 -0.078 0.000 0.232 335 R C 2.008 178.258 176.300 -0.084 0.000 1.126 335 R CA 1.411 57.453 56.100 -0.095 0.000 0.963 335 R CB -0.453 29.779 30.300 -0.113 0.000 0.858 335 R HN 0.501 nan 8.270 nan 0.000 0.435 336 L N 0.331 121.523 121.223 -0.052 0.000 2.156 336 L HA -0.155 4.138 4.340 -0.078 0.000 0.208 336 L C 2.689 179.595 176.870 0.059 0.000 1.095 336 L CA 1.146 56.018 54.840 0.054 0.000 0.770 336 L CB -0.365 41.789 42.059 0.157 0.000 0.914 336 L HN 0.281 nan 8.230 nan 0.000 0.439 337 Q N 0.614 120.265 119.800 -0.248 0.000 2.079 337 Q HA -0.189 4.104 4.340 -0.078 0.000 0.200 337 Q C 1.896 177.696 176.000 -0.334 0.000 0.974 337 Q CA 1.476 56.823 55.803 -0.759 0.000 0.840 337 Q CB 0.220 28.367 28.738 -0.984 0.000 0.898 337 Q HN 0.372 nan 8.270 nan 0.000 0.430 338 K N -0.275 120.003 120.400 -0.203 0.000 2.426 338 K HA 0.025 4.299 4.320 -0.078 0.000 0.193 338 K C -0.271 176.283 176.600 -0.077 0.000 1.028 338 K CA 0.149 56.361 56.287 -0.126 0.000 1.047 338 K CB 0.621 33.059 32.500 -0.102 0.000 0.821 338 K HN -0.018 nan 8.250 nan 0.000 0.513 339 K N -0.618 119.746 120.400 -0.061 0.000 3.117 339 K HA -0.175 4.098 4.320 -0.078 0.000 0.269 339 K C -0.403 176.175 176.600 -0.037 0.000 1.098 339 K CA 0.856 57.123 56.287 -0.032 0.000 0.785 339 K CB -2.662 29.828 32.500 -0.018 0.000 1.242 339 K HN 0.334 nan 8.250 nan 0.000 0.491 340 A N 0.637 123.428 122.820 -0.048 0.000 2.304 340 A HA 0.402 4.675 4.320 -0.078 0.000 0.271 340 A C 0.488 178.046 177.584 -0.043 0.000 1.091 340 A CA -0.392 51.618 52.037 -0.044 0.000 0.812 340 A CB 0.429 19.399 19.000 -0.049 0.000 1.056 340 A HN 0.277 nan 8.150 nan 0.000 0.489 341 E N 0.081 120.262 120.200 -0.032 0.000 2.404 341 E HA 0.296 4.599 4.350 -0.078 0.000 0.261 341 E C -0.705 175.873 176.600 -0.037 0.000 1.074 341 E CA 0.034 56.417 56.400 -0.029 0.000 0.917 341 E CB 0.477 30.168 29.700 -0.015 0.000 0.965 341 E HN 0.488 nan 8.360 nan 0.000 0.433 342 L N 2.167 123.366 121.223 -0.039 0.000 2.360 342 L HA 0.271 4.564 4.340 -0.078 0.000 0.271 342 L C 0.427 177.292 176.870 -0.009 0.000 1.057 342 L CA -1.068 53.742 54.840 -0.049 0.000 0.803 342 L CB 0.669 42.682 42.059 -0.077 0.000 1.207 342 L HN 0.424 nan 8.230 nan 0.000 0.445 343 N N 2.026 120.731 118.700 0.008 0.000 2.441 343 N HA 0.158 4.851 4.740 -0.078 0.000 0.251 343 N C -2.284 173.283 175.510 0.095 0.000 1.242 343 N CA -0.826 52.272 53.050 0.081 0.000 0.898 343 N CB 0.134 38.727 38.487 0.177 0.000 1.100 343 N HN 0.350 nan 8.380 nan 0.000 0.443 344 P HA 0.102 nan 4.420 nan 0.000 0.275 344 P C -0.574 176.865 177.300 0.231 0.000 1.227 344 P CA -0.138 63.039 63.100 0.129 0.000 0.781 344 P CB 0.768 32.526 31.700 0.096 0.000 0.906 345 Q N 1.581 121.500 119.800 0.198 0.000 2.340 345 Q HA 0.281 4.575 4.340 -0.078 0.000 0.249 345 Q C 0.160 176.300 176.000 0.235 0.000 0.957 345 Q CA -0.009 55.970 55.803 0.294 0.000 0.882 345 Q CB 0.890 29.801 28.738 0.288 0.000 1.235 345 Q HN 0.302 nan 8.270 nan 0.000 0.439 346 R N 2.682 123.362 120.500 0.299 0.000 2.477 346 R HA 0.195 4.488 4.340 -0.078 0.000 0.285 346 R C -2.008 174.158 176.300 -0.223 0.000 1.415 346 R CA -1.623 54.515 56.100 0.063 0.000 1.446 346 R CB 0.782 31.127 30.300 0.075 0.000 1.110 346 R HN 0.454 nan 8.270 nan 0.000 0.590 347 P HA -0.222 nan 4.420 nan 0.000 0.222 347 P C 1.077 177.938 177.300 -0.731 0.000 1.147 347 P CA 0.992 63.240 63.100 -1.420 0.000 0.790 347 P CB 0.302 31.501 31.700 -0.835 0.000 0.780 348 E N 0.428 120.441 120.200 -0.311 0.000 2.265 348 E HA -0.123 4.181 4.350 -0.078 0.000 0.196 348 E C 0.933 177.504 176.600 -0.049 0.000 0.996 348 E CA 1.573 57.897 56.400 -0.127 0.000 0.832 348 E CB -0.912 28.747 29.700 -0.068 0.000 0.756 348 E HN 0.334 nan 8.360 nan 0.000 0.491 349 S N -0.644 115.035 115.700 -0.035 0.000 2.575 349 S HA 0.203 4.627 4.470 -0.078 0.000 0.237 349 S C 1.105 175.824 174.600 0.197 0.000 0.975 349 S CA -0.680 57.565 58.200 0.075 0.000 0.960 349 S CB -0.360 62.886 63.200 0.077 0.000 0.822 349 S HN -0.031 nan 8.310 nan 0.000 0.472 350 F N 1.890 121.796 119.950 -0.072 0.000 2.134 350 F HA 0.168 4.650 4.527 -0.075 0.000 0.299 350 F C 0.443 176.012 175.800 -0.385 0.000 1.097 350 F CA -0.232 57.601 58.000 -0.278 0.000 1.264 350 F CB -0.799 37.884 39.000 -0.529 0.000 1.001 350 F HN 0.266 nan 8.300 nan 0.000 0.479 351 Y N -0.553 119.882 120.300 0.226 0.000 2.352 351 Y HA 0.546 5.050 4.550 -0.077 0.000 0.339 351 Y C 0.841 176.768 175.900 0.044 0.000 0.992 351 Y CA -0.878 57.291 58.100 0.114 0.000 1.100 351 Y CB 0.930 39.473 38.460 0.139 0.000 1.192 351 Y HN 0.267 nan 8.280 nan 0.000 0.458 352 G N 1.070 109.954 108.800 0.140 0.000 2.750 352 G HA2 0.311 4.225 3.960 -0.078 0.000 0.228 352 G HA3 0.311 4.225 3.960 -0.078 0.000 0.228 352 G C 0.265 175.146 174.900 -0.031 0.000 1.367 352 G CA -0.134 44.990 45.100 0.040 0.000 0.871 352 G HN 1.857 nan 8.290 nan 0.000 0.560 353 G N -2.032 106.746 108.800 -0.036 0.000 2.499 353 G HA2 0.499 4.412 3.960 -0.078 0.000 0.232 353 G HA3 0.499 4.412 3.960 -0.078 0.000 0.232 353 G C 1.241 176.085 174.900 -0.094 0.000 1.251 353 G CA 1.171 46.243 45.100 -0.046 0.000 0.917 353 G HN 2.775 nan 8.290 nan 0.000 0.580 354 G N -2.594 106.159 108.800 -0.079 0.000 3.253 354 G HA2 0.744 4.657 3.960 -0.078 0.000 0.175 354 G HA3 0.744 4.657 3.960 -0.078 0.000 0.175 354 G C 1.314 176.205 174.900 -0.015 0.000 1.098 354 G CA 1.441 46.498 45.100 -0.071 0.000 0.790 354 G HN 1.955 nan 8.290 nan 0.000 0.648 355 A N -0.615 122.237 122.820 0.054 0.000 1.972 355 A HA 0.135 4.408 4.320 -0.078 0.000 0.219 355 A C 1.235 178.890 177.584 0.117 0.000 1.169 355 A CA 1.623 53.740 52.037 0.134 0.000 0.635 355 A CB -0.580 18.474 19.000 0.090 0.000 0.810 355 A HN 0.558 nan 8.150 nan 0.000 0.446 356 E N -0.579 119.651 120.200 0.050 0.000 2.366 356 E HA 0.331 4.634 4.350 -0.078 0.000 0.266 356 E C 1.014 177.634 176.600 0.034 0.000 1.015 356 E CA 0.503 56.911 56.400 0.013 0.000 0.906 356 E CB -0.078 29.616 29.700 -0.009 0.000 0.979 356 E HN 0.727 nan 8.360 nan 0.000 0.443 357 G N 3.406 112.188 108.800 -0.029 0.000 2.153 357 G HA2 -0.332 3.581 3.960 -0.078 0.000 0.252 357 G HA3 -0.332 3.581 3.960 -0.078 0.000 0.252 357 G C -0.019 175.083 174.900 0.337 0.000 0.994 357 G CA 0.680 45.801 45.100 0.035 0.000 0.698 357 G HN 0.664 nan 8.290 nan 0.000 0.521 358 Y N -0.219 120.152 120.300 0.117 0.000 3.116 358 Y HA 0.233 4.737 4.550 -0.077 0.000 0.220 358 Y C 2.419 178.477 175.900 0.265 0.000 0.965 358 Y CA 2.038 60.226 58.100 0.147 0.000 1.476 358 Y CB 0.132 38.575 38.460 -0.028 0.000 1.493 358 Y HN 0.441 nan 8.280 nan 0.000 0.423 359 T N -1.916 112.738 114.554 0.167 0.000 3.085 359 T HA 0.147 4.450 4.350 -0.078 0.000 0.264 359 T C 0.305 175.058 174.700 0.089 0.000 1.019 359 T CA 0.424 62.572 62.100 0.080 0.000 0.910 359 T CB -0.089 68.813 68.868 0.058 0.000 1.059 359 T HN 0.414 nan 8.240 nan 0.000 0.542 360 D N -0.136 120.305 120.400 0.068 0.000 2.402 360 D HA 0.045 4.638 4.640 -0.078 0.000 0.216 360 D C -0.527 175.747 176.300 -0.042 0.000 1.128 360 D CA -0.647 53.348 54.000 -0.008 0.000 0.833 360 D CB -0.663 40.102 40.800 -0.059 0.000 0.971 360 D HN 0.407 nan 8.370 nan 0.000 0.503 361 Y N 2.264 122.589 120.300 0.042 0.000 2.436 361 Y HA 0.306 4.811 4.550 -0.075 0.000 0.343 361 Y C -1.760 174.148 175.900 0.012 0.000 1.008 361 Y CA -2.015 56.104 58.100 0.032 0.000 1.241 361 Y CB 0.774 39.259 38.460 0.041 0.000 1.153 361 Y HN -0.054 nan 8.280 nan 0.000 0.521 362 P HA 0.114 nan 4.420 nan 0.000 0.277 362 P C -0.562 176.773 177.300 0.059 0.000 1.240 362 P CA -0.472 62.674 63.100 0.076 0.000 0.798 362 P CB 1.318 33.046 31.700 0.047 0.000 0.979 363 S N 1.869 117.589 115.700 0.033 0.000 2.652 363 S HA 0.367 4.790 4.470 -0.078 0.000 0.270 363 S C 0.770 175.373 174.600 0.005 0.000 1.243 363 S CA -0.811 57.396 58.200 0.012 0.000 0.999 363 S CB 0.074 63.277 63.200 0.006 0.000 0.973 363 S HN 0.314 nan 8.310 nan 0.000 0.544 364 L N 0.000 121.219 121.223 -0.007 0.000 2.949 364 L HA 0.000 4.293 4.340 -0.078 0.000 0.249 364 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 364 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502