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 1qbg_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.218 176.094 -1.459 0.000 1.182 2 V CA 0.000 61.621 62.300 -1.131 0.000 1.235 2 V CB 0.000 31.063 31.823 -1.267 0.000 1.184 3 R N 0.925 120.831 120.500 -0.989 0.000 2.427 3 R HA 0.391 4.732 4.340 0.001 0.000 0.262 3 R C 0.360 176.408 176.300 -0.419 0.000 0.943 3 R CA -0.066 55.426 56.100 -1.014 0.000 1.081 3 R CB 0.514 30.474 30.300 -0.566 0.000 1.166 3 R HN 0.386 nan 8.270 nan 0.000 0.534 4 R N 0.288 120.671 120.500 -0.196 0.000 2.337 4 R HA 0.478 4.819 4.340 0.001 0.000 0.319 4 R C -1.048 175.423 176.300 0.285 0.000 0.954 4 R CA -0.173 55.977 56.100 0.085 0.000 0.840 4 R CB 1.933 32.241 30.300 0.013 0.000 1.164 4 R HN 0.010 nan 8.270 nan 0.000 0.472 5 A N 3.147 126.157 122.820 0.316 0.000 2.356 5 A HA 0.720 5.041 4.320 0.001 0.000 0.323 5 A C -1.576 176.042 177.584 0.057 0.000 1.119 5 A CA -0.649 51.495 52.037 0.177 0.000 0.790 5 A CB 1.374 20.381 19.000 0.012 0.000 1.273 5 A HN 0.533 nan 8.150 nan 0.000 0.452 6 L N 1.758 122.979 121.223 -0.003 0.000 2.409 6 L HA 0.719 5.060 4.340 0.001 0.000 0.272 6 L C -1.433 175.337 176.870 -0.166 0.000 0.980 6 L CA -0.181 54.624 54.840 -0.057 0.000 0.826 6 L CB 1.293 43.340 42.059 -0.021 0.000 1.268 6 L HN 0.559 nan 8.230 nan 0.000 0.407 7 I N 6.056 126.521 120.570 -0.176 0.000 2.354 7 I HA 0.367 4.538 4.170 0.001 0.000 0.286 7 I C -0.680 175.266 176.117 -0.285 0.000 1.007 7 I CA -0.886 60.279 61.300 -0.224 0.000 1.167 7 I CB 1.713 39.620 38.000 -0.156 0.000 1.320 7 I HN 0.286 nan 8.210 nan 0.000 0.458 8 V N 7.191 126.837 119.914 -0.447 0.000 2.334 8 V HA 0.263 4.384 4.120 0.001 0.000 0.267 8 V C -0.061 175.864 176.094 -0.281 0.000 1.040 8 V CA -0.493 61.500 62.300 -0.513 0.000 0.866 8 V CB 1.265 32.532 31.823 -0.927 0.000 1.019 8 V HN 0.434 nan 8.190 nan 0.000 0.468 9 L N 4.985 126.101 121.223 -0.178 0.000 2.322 9 L HA 0.840 5.181 4.340 0.001 0.000 0.279 9 L C 0.432 177.316 176.870 0.024 0.000 1.036 9 L CA -0.001 54.822 54.840 -0.028 0.000 0.807 9 L CB 1.620 43.687 42.059 0.013 0.000 1.226 9 L HN 0.634 nan 8.230 nan 0.000 0.433 10 A N 4.468 127.371 122.820 0.139 0.000 3.248 10 A HA 0.444 4.765 4.320 0.001 0.000 0.315 10 A C -0.870 176.895 177.584 0.301 0.000 0.974 10 A CA -0.334 51.822 52.037 0.199 0.000 0.939 10 A CB -0.601 18.458 19.000 0.099 0.000 1.061 10 A HN 0.750 nan 8.150 nan 0.000 0.481 11 H N 0.275 119.457 119.070 0.187 0.000 2.954 11 H HA 0.309 4.866 4.556 0.001 0.000 0.361 11 H C 0.853 176.001 175.328 -0.300 0.000 1.122 11 H CA 0.339 56.363 56.048 -0.039 0.000 1.217 11 H CB 2.545 32.313 29.762 0.010 0.000 1.776 11 H HN 0.391 nan 8.280 nan 0.000 0.533 12 S N 2.710 117.963 115.700 -0.744 0.000 2.395 12 S HA 0.005 4.476 4.470 0.001 0.000 0.225 12 S C 0.369 174.871 174.600 -0.163 0.000 1.027 12 S CA 0.194 57.953 58.200 -0.733 0.000 0.965 12 S CB 0.272 62.868 63.200 -1.007 0.000 0.812 12 S HN 0.496 nan 8.310 nan 0.000 0.482 13 E N 1.256 121.509 120.200 0.089 0.000 2.331 13 E HA 0.369 4.720 4.350 0.001 0.000 0.272 13 E C 0.235 176.728 176.600 -0.179 0.000 1.036 13 E CA -0.239 56.147 56.400 -0.023 0.000 0.864 13 E CB 0.941 30.663 29.700 0.037 0.000 1.035 13 E HN 0.196 nan 8.360 nan 0.000 0.408 14 R N 0.069 120.362 120.500 -0.345 0.000 2.300 14 R HA 0.015 4.356 4.340 0.001 0.000 0.199 14 R C 1.522 177.608 176.300 -0.357 0.000 0.920 14 R CA 0.697 56.352 56.100 -0.742 0.000 1.046 14 R CB 0.123 29.916 30.300 -0.845 0.000 0.984 14 R HN 0.566 nan 8.270 nan 0.000 0.493 15 T N -2.664 111.775 114.554 -0.191 0.000 3.086 15 T HA 0.138 4.488 4.350 0.001 0.000 0.250 15 T C 0.749 175.408 174.700 -0.068 0.000 1.074 15 T CA -0.128 61.917 62.100 -0.092 0.000 0.988 15 T CB 0.012 68.839 68.868 -0.068 0.000 0.988 15 T HN 0.065 nan 8.240 nan 0.000 0.530 16 S N 0.079 115.695 115.700 -0.140 0.000 2.652 16 S HA 0.477 4.948 4.470 0.001 0.000 0.270 16 S C 0.595 175.142 174.600 -0.088 0.000 1.243 16 S CA -0.856 57.226 58.200 -0.197 0.000 0.999 16 S CB 0.609 63.378 63.200 -0.718 0.000 0.973 16 S HN 0.106 nan 8.310 nan 0.000 0.544 17 F N 1.595 121.436 119.950 -0.182 0.000 2.293 17 F HA -0.000 4.528 4.527 0.002 0.000 0.300 17 F C 2.194 177.905 175.800 -0.148 0.000 1.086 17 F CA 1.294 59.216 58.000 -0.130 0.000 1.375 17 F CB -0.437 38.492 39.000 -0.119 0.000 1.045 17 F HN 0.658 nan 8.300 nan 0.000 0.516 18 N N -0.791 117.832 118.700 -0.129 0.000 2.120 18 N HA -0.259 4.482 4.740 0.001 0.000 0.188 18 N C 1.836 177.247 175.510 -0.165 0.000 1.024 18 N CA 1.415 54.374 53.050 -0.152 0.000 0.852 18 N CB -0.523 37.916 38.487 -0.079 0.000 1.003 18 N HN 0.378 nan 8.380 nan 0.000 0.424 19 Y N 1.632 121.770 120.300 -0.270 0.000 2.242 19 Y HA -0.058 4.493 4.550 0.002 0.000 0.291 19 Y C 2.344 178.124 175.900 -0.200 0.000 1.137 19 Y CA 1.305 59.291 58.100 -0.190 0.000 1.181 19 Y CB -0.348 38.009 38.460 -0.172 0.000 0.989 19 Y HN 0.039 nan 8.280 nan 0.000 0.527 20 A N 0.086 122.789 122.820 -0.195 0.000 1.902 20 A HA -0.201 4.120 4.320 0.001 0.000 0.217 20 A C 2.232 179.580 177.584 -0.392 0.000 1.181 20 A CA 1.910 53.765 52.037 -0.304 0.000 0.623 20 A CB -0.654 18.097 19.000 -0.414 0.000 0.818 20 A HN 0.471 nan 8.150 nan 0.000 0.443 21 M N -0.714 118.595 119.600 -0.486 0.000 2.229 21 M HA -0.087 4.394 4.480 0.001 0.000 0.264 21 M C 2.147 178.395 176.300 -0.088 0.000 1.063 21 M CA 1.328 56.437 55.300 -0.317 0.000 1.114 21 M CB -0.652 31.686 32.600 -0.436 0.000 1.387 21 M HN 0.424 nan 8.290 nan 0.000 0.420 22 K N 0.675 120.950 120.400 -0.209 0.000 2.062 22 K HA -0.132 4.189 4.320 0.001 0.000 0.205 22 K C 1.606 178.056 176.600 -0.249 0.000 1.051 22 K CA 1.171 57.336 56.287 -0.203 0.000 0.941 22 K CB 0.053 32.366 32.500 -0.311 0.000 0.719 22 K HN 0.233 nan 8.250 nan 0.000 0.440 23 E N 0.388 120.375 120.200 -0.355 0.000 2.150 23 E HA -0.094 4.257 4.350 0.001 0.000 0.193 23 E C 1.880 178.374 176.600 -0.177 0.000 0.985 23 E CA 0.938 57.164 56.400 -0.289 0.000 0.814 23 E CB -0.091 29.429 29.700 -0.299 0.000 0.752 23 E HN 0.361 nan 8.360 nan 0.000 0.466 24 A N 1.417 124.152 122.820 -0.140 0.000 1.930 24 A HA -0.051 4.270 4.320 0.001 0.000 0.217 24 A C 2.402 179.887 177.584 -0.166 0.000 1.175 24 A CA 1.824 53.800 52.037 -0.102 0.000 0.627 24 A CB -0.453 18.536 19.000 -0.019 0.000 0.815 24 A HN 0.257 nan 8.150 nan 0.000 0.443 25 A N -0.071 122.652 122.820 -0.162 0.000 1.898 25 A HA 0.187 4.508 4.320 0.001 0.000 0.216 25 A C 2.512 179.929 177.584 -0.278 0.000 1.181 25 A CA 2.013 53.856 52.037 -0.323 0.000 0.620 25 A CB -1.037 17.871 19.000 -0.154 0.000 0.819 25 A HN 1.029 nan 8.150 nan 0.000 0.442 26 A N -0.064 122.640 122.820 -0.194 0.000 1.902 26 A HA 0.131 4.452 4.320 0.001 0.000 0.217 26 A C 2.516 180.017 177.584 -0.137 0.000 1.181 26 A CA 2.230 54.171 52.037 -0.159 0.000 0.623 26 A CB -1.059 17.861 19.000 -0.134 0.000 0.818 26 A HN 1.041 nan 8.150 nan 0.000 0.443 27 A N -0.080 122.660 122.820 -0.133 0.000 1.858 27 A HA 0.134 4.455 4.320 0.001 0.000 0.216 27 A C 2.564 180.081 177.584 -0.111 0.000 1.190 27 A CA 2.362 54.338 52.037 -0.103 0.000 0.617 27 A CB -1.223 17.721 19.000 -0.093 0.000 0.827 27 A HN 1.120 nan 8.150 nan 0.000 0.443 28 A N -0.676 122.045 122.820 -0.165 0.000 1.865 28 A HA -0.083 4.238 4.320 0.001 0.000 0.217 28 A C 2.060 179.543 177.584 -0.168 0.000 1.191 28 A CA 1.900 53.829 52.037 -0.180 0.000 0.623 28 A CB -0.688 18.144 19.000 -0.279 0.000 0.826 28 A HN 0.412 nan 8.150 nan 0.000 0.444 29 L N -0.288 120.785 121.223 -0.250 0.000 2.046 29 L HA -0.158 4.182 4.340 0.001 0.000 0.208 29 L C 2.424 179.323 176.870 0.049 0.000 1.077 29 L CA 2.111 56.793 54.840 -0.264 0.000 0.747 29 L CB -0.596 41.201 42.059 -0.436 0.000 0.896 29 L HN 0.353 nan 8.230 nan 0.000 0.432 30 K N -0.611 119.793 120.400 0.006 0.000 2.057 30 K HA -0.170 4.150 4.320 0.001 0.000 0.207 30 K C 2.061 178.687 176.600 0.044 0.000 1.049 30 K CA 1.200 57.513 56.287 0.044 0.000 0.931 30 K CB -0.130 32.370 32.500 -0.000 0.000 0.714 30 K HN 0.220 nan 8.250 nan 0.000 0.440 31 K N 0.539 120.947 120.400 0.013 0.000 2.280 31 K HA -0.087 4.234 4.320 0.001 0.000 0.202 31 K C 1.432 178.055 176.600 0.040 0.000 1.047 31 K CA 0.875 57.169 56.287 0.011 0.000 0.942 31 K CB 0.180 32.672 32.500 -0.013 0.000 0.739 31 K HN -0.044 nan 8.250 nan 0.000 0.457 32 K N -0.526 119.932 120.400 0.097 0.000 2.374 32 K HA 0.067 4.388 4.320 0.001 0.000 0.196 32 K C 0.580 177.256 176.600 0.126 0.000 1.023 32 K CA 0.521 56.897 56.287 0.147 0.000 1.103 32 K CB 1.137 33.796 32.500 0.266 0.000 0.848 32 K HN 0.333 nan 8.250 nan 0.000 0.528 33 G N 1.312 110.171 108.800 0.097 0.000 2.165 33 G HA2 -0.207 3.754 3.960 0.001 0.000 0.226 33 G HA3 -0.207 3.754 3.960 0.001 0.000 0.226 33 G C -0.694 174.183 174.900 -0.039 0.000 1.035 33 G CA -0.347 44.754 45.100 0.001 0.000 0.744 33 G HN 0.164 nan 8.290 nan 0.000 0.501 34 W N 0.297 121.546 121.300 -0.085 0.000 2.438 34 W HA 0.596 5.256 4.660 0.001 0.000 0.324 34 W C 0.602 177.073 176.519 -0.080 0.000 1.119 34 W CA -0.735 56.552 57.345 -0.096 0.000 1.221 34 W CB 1.010 30.408 29.460 -0.105 0.000 1.253 34 W HN 0.231 nan 8.180 nan 0.000 0.555 35 E N 2.456 122.747 120.200 0.152 0.000 2.044 35 E HA 0.309 4.660 4.350 0.001 0.000 0.282 35 E C -1.220 175.450 176.600 0.116 0.000 1.031 35 E CA -0.257 56.193 56.400 0.083 0.000 0.824 35 E CB 0.629 30.343 29.700 0.024 0.000 1.076 35 E HN 0.226 nan 8.360 nan 0.000 0.395 36 V N 5.691 125.649 119.914 0.073 0.000 2.350 36 V HA 0.230 4.351 4.120 0.001 0.000 0.276 36 V C 0.044 176.145 176.094 0.013 0.000 1.028 36 V CA -0.680 61.640 62.300 0.033 0.000 0.860 36 V CB 1.270 33.086 31.823 -0.012 0.000 0.990 36 V HN 0.474 nan 8.190 nan 0.000 0.453 37 V N 4.853 124.774 119.914 0.012 0.000 2.547 37 V HA 0.512 4.633 4.120 0.001 0.000 0.299 37 V C 0.022 176.104 176.094 -0.020 0.000 1.040 37 V CA -0.599 61.707 62.300 0.010 0.000 0.913 37 V CB 2.052 33.895 31.823 0.032 0.000 0.992 37 V HN 0.921 nan 8.190 nan 0.000 0.449 38 E N 1.175 121.363 120.200 -0.019 0.000 2.299 38 E HA 0.670 5.021 4.350 0.001 0.000 0.260 38 E C -0.991 175.582 176.600 -0.043 0.000 0.944 38 E CA -0.615 55.756 56.400 -0.049 0.000 0.815 38 E CB 2.084 31.759 29.700 -0.043 0.000 1.252 38 E HN 0.523 nan 8.360 nan 0.000 0.418 39 S N 1.260 116.903 115.700 -0.095 0.000 2.440 39 S HA 0.054 4.525 4.470 0.001 0.000 0.142 39 S C -1.449 173.067 174.600 -0.140 0.000 1.578 39 S CA -0.541 57.589 58.200 -0.117 0.000 1.260 39 S CB 0.256 63.325 63.200 -0.219 0.000 1.407 39 S HN 0.425 nan 8.310 nan 0.000 0.392 40 D N 3.396 123.776 120.400 -0.034 0.000 2.470 40 D HA 0.143 4.784 4.640 0.001 0.000 0.226 40 D C 1.532 177.860 176.300 0.047 0.000 1.196 40 D CA -0.209 53.809 54.000 0.029 0.000 0.979 40 D CB 0.107 40.969 40.800 0.103 0.000 1.059 40 D HN 0.449 nan 8.370 nan 0.000 0.515 41 L N 2.467 123.667 121.223 -0.037 0.000 2.064 41 L HA -0.298 4.043 4.340 0.001 0.000 0.216 41 L C 1.708 178.615 176.870 0.063 0.000 1.077 41 L CA 1.440 56.256 54.840 -0.040 0.000 0.766 41 L CB -0.580 41.366 42.059 -0.189 0.000 0.890 41 L HN 0.460 nan 8.230 nan 0.000 0.435 42 Y N -0.399 119.933 120.300 0.055 0.000 2.263 42 Y HA -0.154 4.396 4.550 0.001 0.000 0.292 42 Y C 2.620 178.561 175.900 0.068 0.000 1.130 42 Y CA 1.254 59.394 58.100 0.066 0.000 1.179 42 Y CB -0.364 38.127 38.460 0.052 0.000 0.998 42 Y HN 0.121 nan 8.280 nan 0.000 0.532 43 A N -0.293 122.662 122.820 0.225 0.000 1.969 43 A HA -0.155 4.166 4.320 0.001 0.000 0.218 43 A C 1.985 179.643 177.584 0.124 0.000 1.169 43 A CA 1.571 53.697 52.037 0.149 0.000 0.635 43 A CB -0.685 18.391 19.000 0.127 0.000 0.810 43 A HN 0.472 nan 8.150 nan 0.000 0.445 44 M N -1.331 118.349 119.600 0.134 0.000 2.561 44 M HA 0.105 4.586 4.480 0.001 0.000 0.238 44 M C 0.663 177.045 176.300 0.137 0.000 1.131 44 M CA 0.364 55.748 55.300 0.140 0.000 1.046 44 M CB -0.220 32.490 32.600 0.183 0.000 1.532 44 M HN 0.387 nan 8.290 nan 0.000 0.497 45 N N 1.189 119.960 118.700 0.119 0.000 2.740 45 N HA -0.222 4.519 4.740 0.001 0.000 0.248 45 N C -0.689 174.865 175.510 0.074 0.000 1.062 45 N CA 0.188 53.282 53.050 0.074 0.000 0.704 45 N CB -1.346 37.172 38.487 0.050 0.000 0.968 45 N HN 0.378 nan 8.380 nan 0.000 0.547 46 F N 1.355 121.289 119.950 -0.027 0.000 2.607 46 F HA 0.084 4.612 4.527 0.002 0.000 0.374 46 F C 1.177 176.957 175.800 -0.032 0.000 1.104 46 F CA 0.189 58.186 58.000 -0.005 0.000 1.296 46 F CB 0.320 39.337 39.000 0.029 0.000 1.085 46 F HN 0.253 nan 8.300 nan 0.000 0.584 47 N N 7.592 125.865 118.700 -0.712 0.000 2.414 47 N HA 0.222 4.963 4.740 0.001 0.000 0.256 47 N C -2.028 173.220 175.510 -0.436 0.000 1.029 47 N CA -1.667 51.114 53.050 -0.449 0.000 0.948 47 N CB 1.314 39.573 38.487 -0.381 0.000 1.102 47 N HN 0.331 nan 8.380 nan 0.000 0.496 48 P HA 0.106 nan 4.420 nan 0.000 0.239 48 P C 0.086 177.389 177.300 0.005 0.000 1.188 48 P CA 0.266 63.410 63.100 0.074 0.000 0.794 48 P CB 0.411 32.165 31.700 0.090 0.000 0.937 49 I N 2.970 123.510 120.570 -0.050 0.000 2.396 49 I HA 0.144 4.315 4.170 0.001 0.000 0.289 49 I C 1.241 177.322 176.117 -0.060 0.000 1.056 49 I CA -1.598 59.672 61.300 -0.052 0.000 1.365 49 I CB -0.076 37.895 38.000 -0.048 0.000 1.407 49 I HN -0.082 nan 8.210 nan 0.000 0.509 50 I N 3.172 123.685 120.570 -0.094 0.000 2.575 50 I HA 0.602 4.773 4.170 0.001 0.000 0.285 50 I C 0.346 176.446 176.117 -0.029 0.000 1.085 50 I CA 0.341 61.558 61.300 -0.139 0.000 1.403 50 I CB 1.401 39.066 38.000 -0.560 0.000 1.409 50 I HN 0.559 nan 8.210 nan 0.000 0.557 51 S N 2.735 118.544 115.700 0.181 0.000 2.636 51 S HA 0.354 4.825 4.470 0.001 0.000 0.266 51 S C 0.551 175.270 174.600 0.197 0.000 1.147 51 S CA -0.960 57.338 58.200 0.164 0.000 0.815 51 S CB 1.478 64.687 63.200 0.015 0.000 1.119 51 S HN 0.816 nan 8.310 nan 0.000 0.470 52 R N 1.224 121.605 120.500 -0.197 0.000 2.241 52 R HA 0.004 4.344 4.340 0.001 0.000 0.224 52 R C 0.980 177.184 176.300 -0.160 0.000 1.101 52 R CA 0.703 56.497 56.100 -0.510 0.000 0.995 52 R CB -0.357 29.387 30.300 -0.926 0.000 0.870 52 R HN 0.324 nan 8.270 nan 0.000 0.463 53 K N 1.172 121.526 120.400 -0.077 0.000 2.288 53 K HA -0.069 4.252 4.320 0.001 0.000 0.201 53 K C 1.061 177.665 176.600 0.006 0.000 1.048 53 K CA 0.812 57.074 56.287 -0.043 0.000 0.956 53 K CB -0.041 32.433 32.500 -0.043 0.000 0.746 53 K HN 0.207 nan 8.250 nan 0.000 0.461 54 D N 0.861 121.304 120.400 0.072 0.000 2.309 54 D HA -0.080 4.561 4.640 0.001 0.000 0.212 54 D C 0.270 176.604 176.300 0.057 0.000 0.968 54 D CA 0.748 54.805 54.000 0.096 0.000 0.882 54 D CB -0.029 40.911 40.800 0.233 0.000 0.918 54 D HN 0.153 nan 8.370 nan 0.000 0.503 55 I N 0.854 121.449 120.570 0.043 0.000 2.306 55 I HA 0.041 4.212 4.170 0.001 0.000 0.288 55 I C 0.539 176.661 176.117 0.008 0.000 1.036 55 I CA -0.249 61.073 61.300 0.036 0.000 1.221 55 I CB 1.364 39.401 38.000 0.062 0.000 1.385 55 I HN -0.255 nan 8.210 nan 0.000 0.472 56 T N 2.494 117.060 114.554 0.021 0.000 3.945 56 T HA 0.734 5.085 4.350 0.001 0.000 0.306 56 T C 0.350 175.004 174.700 -0.077 0.000 1.475 56 T CA -0.220 61.875 62.100 -0.008 0.000 1.177 56 T CB -0.368 68.514 68.868 0.023 0.000 1.272 56 T HN 0.861 nan 8.240 nan 0.000 0.930 57 G N 1.461 110.183 108.800 -0.130 0.000 2.356 57 G HA2 0.313 4.274 3.960 0.001 0.000 0.281 57 G HA3 0.313 4.274 3.960 0.001 0.000 0.281 57 G C -1.628 173.171 174.900 -0.168 0.000 1.246 57 G CA -1.134 43.812 45.100 -0.257 0.000 0.889 57 G HN 0.405 nan 8.290 nan 0.000 0.486 58 K N 0.375 120.663 120.400 -0.185 0.000 2.249 58 K HA 0.479 4.800 4.320 0.001 0.000 0.280 58 K C -0.308 176.267 176.600 -0.043 0.000 1.033 58 K CA -0.236 55.996 56.287 -0.092 0.000 0.946 58 K CB 1.327 33.779 32.500 -0.080 0.000 1.005 58 K HN 0.302 nan 8.250 nan 0.000 0.469 59 L N 3.171 124.396 121.223 0.004 0.000 2.326 59 L HA 0.188 4.529 4.340 0.001 0.000 0.278 59 L C 1.739 178.636 176.870 0.046 0.000 1.092 59 L CA -0.316 54.562 54.840 0.062 0.000 0.810 59 L CB 0.812 42.953 42.059 0.136 0.000 1.153 59 L HN 0.606 nan 8.230 nan 0.000 0.439 60 K N 0.954 121.379 120.400 0.042 0.000 2.147 60 K HA -0.137 4.184 4.320 0.001 0.000 0.205 60 K C -0.096 176.521 176.600 0.028 0.000 1.049 60 K CA 1.385 57.686 56.287 0.023 0.000 0.936 60 K CB 0.247 32.752 32.500 0.008 0.000 0.722 60 K HN 0.617 nan 8.250 nan 0.000 0.446 61 D N -0.671 119.760 120.400 0.052 0.000 2.586 61 D HA 0.186 4.827 4.640 0.001 0.000 0.254 61 D C -2.279 174.085 176.300 0.107 0.000 1.248 61 D CA -1.747 52.286 54.000 0.056 0.000 0.843 61 D CB 1.504 42.323 40.800 0.032 0.000 1.332 61 D HN -0.112 nan 8.370 nan 0.000 0.523 62 P HA -0.053 nan 4.420 nan 0.000 0.220 62 P C 1.154 178.505 177.300 0.085 0.000 1.148 62 P CA 0.806 63.961 63.100 0.091 0.000 0.803 62 P CB 0.443 32.165 31.700 0.037 0.000 0.782 63 A N -0.707 122.152 122.820 0.065 0.000 1.873 63 A HA -0.099 4.222 4.320 0.001 0.000 0.215 63 A C 1.145 178.774 177.584 0.075 0.000 1.186 63 A CA 1.393 53.462 52.037 0.054 0.000 0.616 63 A CB -1.186 17.836 19.000 0.036 0.000 0.823 63 A HN 0.195 nan 8.150 nan 0.000 0.442 64 N N -0.886 117.864 118.700 0.083 0.000 2.898 64 N HA 0.390 5.130 4.740 0.001 0.000 0.245 64 N C -1.123 174.457 175.510 0.116 0.000 1.185 64 N CA -0.275 52.825 53.050 0.084 0.000 0.879 64 N CB 0.498 39.010 38.487 0.041 0.000 1.157 64 N HN 0.376 nan 8.380 nan 0.000 0.503 65 F N 1.516 121.477 119.950 0.018 0.000 2.472 65 F HA 0.208 4.736 4.527 0.002 0.000 0.364 65 F C 0.142 175.969 175.800 0.044 0.000 1.090 65 F CA 0.012 58.027 58.000 0.026 0.000 1.188 65 F CB 0.495 39.515 39.000 0.033 0.000 1.105 65 F HN 0.266 nan 8.300 nan 0.000 0.536 66 Q N 5.947 125.350 119.800 -0.661 0.000 2.363 66 Q HA 0.109 4.450 4.340 0.001 0.000 0.265 66 Q C 0.049 175.613 176.000 -0.728 0.000 1.032 66 Q CA -0.600 54.910 55.803 -0.489 0.000 0.746 66 Q CB 1.302 29.903 28.738 -0.228 0.000 1.237 66 Q HN 0.904 nan 8.270 nan 0.000 0.475 67 Y N 5.739 125.605 120.300 -0.723 0.000 2.069 67 Y HA -0.242 4.308 4.550 0.001 0.000 0.278 67 Y C -0.814 174.967 175.900 -0.198 0.000 1.175 67 Y CA 2.556 60.399 58.100 -0.427 0.000 1.134 67 Y CB -0.429 37.996 38.460 -0.059 0.000 0.965 67 Y HN 0.611 nan 8.280 nan 0.000 0.498 68 P HA -0.285 nan 4.420 nan 0.000 0.215 68 P C 1.276 178.542 177.300 -0.057 0.000 1.163 68 P CA 2.711 65.852 63.100 0.068 0.000 0.894 68 P CB -0.374 31.376 31.700 0.083 0.000 0.791 69 A N 0.242 122.993 122.820 -0.116 0.000 1.873 69 A HA -0.166 4.155 4.320 0.001 0.000 0.215 69 A C 2.276 179.772 177.584 -0.148 0.000 1.186 69 A CA 1.419 53.386 52.037 -0.116 0.000 0.616 69 A CB -1.018 17.913 19.000 -0.115 0.000 0.823 69 A HN 0.093 nan 8.150 nan 0.000 0.442 70 E N 0.641 120.686 120.200 -0.258 0.000 2.072 70 E HA -0.147 4.204 4.350 0.001 0.000 0.191 70 E C 2.455 178.942 176.600 -0.188 0.000 0.985 70 E CA 1.578 57.848 56.400 -0.217 0.000 0.801 70 E CB -0.577 28.934 29.700 -0.315 0.000 0.750 70 E HN 0.761 nan 8.360 nan 0.000 0.452 71 S N 0.600 116.098 115.700 -0.336 0.000 2.402 71 S HA -0.080 4.391 4.470 0.001 0.000 0.229 71 S C 2.276 176.829 174.600 -0.079 0.000 1.021 71 S CA 0.993 59.017 58.200 -0.295 0.000 0.974 71 S CB -0.512 62.390 63.200 -0.497 0.000 0.800 71 S HN 0.027 nan 8.310 nan 0.000 0.484 72 V N 1.341 121.219 119.914 -0.060 0.000 2.323 72 V HA -0.032 4.089 4.120 0.001 0.000 0.244 72 V C 2.505 178.635 176.094 0.060 0.000 1.041 72 V CA 1.468 63.772 62.300 0.007 0.000 1.025 72 V CB -0.757 31.049 31.823 -0.028 0.000 0.656 72 V HN 0.360 nan 8.190 nan 0.000 0.451 73 L N 0.359 121.590 121.223 0.012 0.000 2.046 73 L HA -0.118 4.223 4.340 0.001 0.000 0.208 73 L C 2.553 179.447 176.870 0.041 0.000 1.077 73 L CA 2.204 57.057 54.840 0.022 0.000 0.747 73 L CB -0.852 41.213 42.059 0.009 0.000 0.896 73 L HN 0.281 nan 8.230 nan 0.000 0.432 74 A N -1.565 121.285 122.820 0.050 0.000 1.908 74 A HA -0.312 4.008 4.320 0.001 0.000 0.218 74 A C 2.279 179.888 177.584 0.042 0.000 1.181 74 A CA 1.934 54.019 52.037 0.079 0.000 0.627 74 A CB -1.085 17.955 19.000 0.066 0.000 0.818 74 A HN 0.565 nan 8.150 nan 0.000 0.445 75 Y N 0.464 120.732 120.300 -0.054 0.000 2.181 75 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 75 Y C 2.211 178.068 175.900 -0.073 0.000 1.146 75 Y CA 2.315 60.373 58.100 -0.070 0.000 1.164 75 Y CB -0.271 38.153 38.460 -0.061 0.000 0.982 75 Y HN 0.194 nan 8.280 nan 0.000 0.515 76 K N 0.735 121.069 120.400 -0.110 0.000 2.063 76 K HA -0.163 4.158 4.320 0.001 0.000 0.208 76 K C 1.707 178.164 176.600 -0.238 0.000 1.048 76 K CA 2.192 58.368 56.287 -0.185 0.000 0.928 76 K CB -0.211 32.268 32.500 -0.036 0.000 0.713 76 K HN 0.548 nan 8.250 nan 0.000 0.442 77 E N -1.206 118.874 120.200 -0.200 0.000 2.479 77 E HA 0.143 4.494 4.350 0.001 0.000 0.193 77 E C 0.302 176.593 176.600 -0.514 0.000 1.049 77 E CA 0.335 56.560 56.400 -0.292 0.000 0.870 77 E CB 0.426 30.017 29.700 -0.182 0.000 0.944 77 E HN 0.389 nan 8.360 nan 0.000 0.492 78 G N 2.217 110.776 108.800 -0.401 0.000 2.225 78 G HA2 -0.253 3.708 3.960 0.001 0.000 0.264 78 G HA3 -0.253 3.708 3.960 0.001 0.000 0.264 78 G C 0.008 174.713 174.900 -0.324 0.000 1.060 78 G CA -0.037 44.852 45.100 -0.352 0.000 0.833 78 G HN 0.388 nan 8.290 nan 0.000 0.498 79 H N -0.727 118.310 119.070 -0.056 0.000 2.472 79 H HA 0.353 4.909 4.556 0.001 0.000 0.287 79 H C 1.211 176.528 175.328 -0.019 0.000 1.112 79 H CA -0.294 55.735 56.048 -0.032 0.000 1.021 79 H CB 0.182 29.928 29.762 -0.026 0.000 1.635 79 H HN 0.392 nan 8.280 nan 0.000 0.559 80 L N 0.620 121.884 121.223 0.068 0.000 2.357 80 L HA 0.175 4.515 4.340 0.001 0.000 0.273 80 L C 0.970 177.865 176.870 0.041 0.000 1.080 80 L CA -0.471 54.401 54.840 0.053 0.000 0.803 80 L CB 1.285 43.372 42.059 0.046 0.000 1.174 80 L HN 0.103 nan 8.230 nan 0.000 0.443 81 S N 2.629 118.351 115.700 0.036 0.000 2.563 81 S HA 0.020 4.491 4.470 0.001 0.000 0.294 81 S C -1.471 173.141 174.600 0.020 0.000 1.279 81 S CA -0.966 57.247 58.200 0.022 0.000 1.069 81 S CB 0.738 63.944 63.200 0.010 0.000 0.828 81 S HN 0.381 nan 8.310 nan 0.000 0.497 82 P HA -0.164 nan 4.420 nan 0.000 0.217 82 P C 0.969 178.291 177.300 0.036 0.000 1.148 82 P CA 1.291 64.404 63.100 0.022 0.000 0.834 82 P CB -0.029 31.682 31.700 0.019 0.000 0.783 83 D N -0.914 119.506 120.400 0.034 0.000 2.224 83 D HA -0.101 4.540 4.640 0.001 0.000 0.205 83 D C 1.918 178.291 176.300 0.122 0.000 0.965 83 D CA 0.836 54.879 54.000 0.071 0.000 0.852 83 D CB -1.052 39.756 40.800 0.014 0.000 0.947 83 D HN 0.223 nan 8.370 nan 0.000 0.494 84 I N 0.431 121.044 120.570 0.071 0.000 2.277 84 I HA -0.185 3.986 4.170 0.001 0.000 0.243 84 I C 2.424 178.555 176.117 0.024 0.000 1.094 84 I CA 0.443 61.785 61.300 0.069 0.000 1.393 84 I CB 0.086 38.112 38.000 0.042 0.000 1.078 84 I HN -0.129 nan 8.210 nan 0.000 0.417 85 V N 1.096 121.017 119.914 0.012 0.000 2.594 85 V HA -0.278 3.843 4.120 0.001 0.000 0.253 85 V C 2.607 178.711 176.094 0.018 0.000 1.069 85 V CA 1.850 64.142 62.300 -0.013 0.000 1.082 85 V CB -0.931 30.888 31.823 -0.007 0.000 0.680 85 V HN 0.481 nan 8.190 nan 0.000 0.469 86 A N -0.544 122.312 122.820 0.060 0.000 1.929 86 A HA -0.135 4.185 4.320 0.001 0.000 0.216 86 A C 2.214 179.871 177.584 0.121 0.000 1.176 86 A CA 1.290 53.380 52.037 0.088 0.000 0.628 86 A CB -0.293 18.770 19.000 0.105 0.000 0.816 86 A HN 0.491 nan 8.150 nan 0.000 0.444 87 E N 0.150 120.438 120.200 0.145 0.000 2.107 87 E HA -0.164 4.187 4.350 0.001 0.000 0.191 87 E C 2.126 178.836 176.600 0.183 0.000 0.982 87 E CA 1.083 57.603 56.400 0.201 0.000 0.809 87 E CB -0.410 29.402 29.700 0.187 0.000 0.756 87 E HN 0.763 nan 8.360 nan 0.000 0.459 88 Q N 0.533 120.372 119.800 0.064 0.000 2.170 88 Q HA -0.111 4.230 4.340 0.001 0.000 0.203 88 Q C 2.043 178.156 176.000 0.189 0.000 0.976 88 Q CA 1.069 56.888 55.803 0.027 0.000 0.858 88 Q CB -0.081 28.361 28.738 -0.494 0.000 0.907 88 Q HN 0.123 nan 8.270 nan 0.000 0.433 89 K N 0.728 121.203 120.400 0.125 0.000 2.148 89 K HA -0.124 4.197 4.320 0.001 0.000 0.204 89 K C 1.907 178.603 176.600 0.161 0.000 1.050 89 K CA 1.032 57.402 56.287 0.139 0.000 0.942 89 K CB 0.143 32.698 32.500 0.092 0.000 0.724 89 K HN 0.027 nan 8.250 nan 0.000 0.446 90 K N 0.583 121.087 120.400 0.173 0.000 2.025 90 K HA -0.072 4.249 4.320 0.001 0.000 0.207 90 K C 1.992 178.704 176.600 0.187 0.000 1.049 90 K CA 1.014 57.400 56.287 0.165 0.000 0.933 90 K CB -0.067 32.537 32.500 0.173 0.000 0.714 90 K HN 0.032 nan 8.250 nan 0.000 0.438 91 L N 1.165 122.544 121.223 0.259 0.000 1.989 91 L HA -0.248 4.093 4.340 0.001 0.000 0.211 91 L C 2.340 179.300 176.870 0.150 0.000 1.071 91 L CA 1.485 56.461 54.840 0.227 0.000 0.749 91 L CB -0.311 41.944 42.059 0.326 0.000 0.890 91 L HN 0.280 nan 8.230 nan 0.000 0.431 92 E N -0.469 119.878 120.200 0.246 0.000 2.130 92 E HA -0.275 4.076 4.350 0.001 0.000 0.196 92 E C 2.019 178.700 176.600 0.134 0.000 0.998 92 E CA 1.356 57.884 56.400 0.214 0.000 0.806 92 E CB -0.111 29.751 29.700 0.270 0.000 0.738 92 E HN 0.541 nan 8.360 nan 0.000 0.459 93 A N 0.637 123.531 122.820 0.123 0.000 2.132 93 A HA 0.301 4.622 4.320 0.001 0.000 0.213 93 A C 1.113 178.745 177.584 0.081 0.000 1.154 93 A CA 0.457 52.546 52.037 0.087 0.000 0.753 93 A CB 0.161 19.207 19.000 0.076 0.000 0.826 93 A HN 0.205 nan 8.150 nan 0.000 0.469 94 A N 0.042 122.924 122.820 0.103 0.000 2.401 94 A HA 0.437 4.758 4.320 0.001 0.000 0.259 94 A C 0.382 178.056 177.584 0.150 0.000 1.103 94 A CA -0.110 52.000 52.037 0.122 0.000 0.789 94 A CB 0.295 19.374 19.000 0.133 0.000 1.035 94 A HN 0.316 nan 8.150 nan 0.000 0.491 95 D N 0.393 120.902 120.400 0.182 0.000 2.338 95 D HA 0.088 4.729 4.640 0.001 0.000 0.224 95 D C -0.064 176.520 176.300 0.473 0.000 0.967 95 D CA 0.797 54.944 54.000 0.244 0.000 0.896 95 D CB 0.288 41.072 40.800 -0.026 0.000 1.028 95 D HN 0.396 nan 8.370 nan 0.000 0.493 96 L N 1.183 122.661 121.223 0.425 0.000 2.362 96 L HA 0.408 4.749 4.340 0.001 0.000 0.275 96 L C -1.295 175.688 176.870 0.188 0.000 0.998 96 L CA -0.659 54.418 54.840 0.395 0.000 0.820 96 L CB 2.226 44.478 42.059 0.322 0.000 1.270 96 L HN -0.341 nan 8.230 nan 0.000 0.415 97 V N 6.553 126.548 119.914 0.136 0.000 2.407 97 V HA 0.485 4.606 4.120 0.001 0.000 0.291 97 V C -0.051 175.941 176.094 -0.170 0.000 1.018 97 V CA -0.390 61.869 62.300 -0.069 0.000 0.842 97 V CB 1.407 33.189 31.823 -0.069 0.000 0.996 97 V HN 0.627 nan 8.190 nan 0.000 0.426 98 I N 4.915 125.331 120.570 -0.258 0.000 2.359 98 I HA 0.467 4.638 4.170 0.001 0.000 0.294 98 I C -0.932 174.986 176.117 -0.331 0.000 0.987 98 I CA -0.241 60.974 61.300 -0.142 0.000 1.225 98 I CB 1.474 39.457 38.000 -0.027 0.000 1.366 98 I HN 0.427 nan 8.210 nan 0.000 0.466 99 F N 4.605 124.576 119.950 0.035 0.000 2.347 99 F HA 0.347 4.874 4.527 0.001 0.000 0.366 99 F C 0.233 176.097 175.800 0.107 0.000 1.107 99 F CA -0.646 57.397 58.000 0.072 0.000 1.058 99 F CB 1.264 40.377 39.000 0.189 0.000 1.236 99 F HN 0.370 nan 8.300 nan 0.000 0.456 100 Q N 5.647 125.553 119.800 0.176 0.000 2.340 100 Q HA 0.632 4.973 4.340 0.001 0.000 0.259 100 Q C -1.359 174.759 176.000 0.196 0.000 0.964 100 Q CA -0.417 55.416 55.803 0.050 0.000 0.900 100 Q CB 0.731 29.455 28.738 -0.024 0.000 1.228 100 Q HN 0.506 nan 8.270 nan 0.000 0.449 101 F N 1.687 121.633 119.950 -0.007 0.000 2.744 101 F HA 0.787 5.315 4.527 0.001 0.000 0.311 101 F C -3.041 172.760 175.800 0.002 0.000 1.144 101 F CA -2.321 55.693 58.000 0.024 0.000 0.938 101 F CB 1.047 40.062 39.000 0.025 0.000 1.292 101 F HN 0.312 nan 8.300 nan 0.000 0.444 102 P HA 0.297 nan 4.420 nan 0.000 0.288 102 P C -0.862 176.526 177.300 0.146 0.000 1.267 102 P CA -0.297 62.841 63.100 0.064 0.000 0.815 102 P CB 1.938 33.708 31.700 0.117 0.000 0.989 103 L N 3.497 124.706 121.223 -0.023 0.000 2.584 103 L HA 0.027 4.368 4.340 0.001 0.000 0.272 103 L C 0.098 176.951 176.870 -0.027 0.000 1.195 103 L CA 1.287 56.130 54.840 0.004 0.000 0.920 103 L CB -0.590 41.362 42.059 -0.178 0.000 1.173 103 L HN 0.317 nan 8.230 nan 0.000 0.489 104 Q N 5.340 125.168 119.800 0.046 0.000 2.320 104 Q HA 0.152 4.493 4.340 0.001 0.000 0.268 104 Q C -1.106 174.971 176.000 0.128 0.000 1.023 104 Q CA -0.614 55.193 55.803 0.006 0.000 0.744 104 Q CB 0.868 29.661 28.738 0.091 0.000 1.246 104 Q HN 0.793 nan 8.270 nan 0.000 0.462 105 W N 2.930 124.219 121.300 -0.017 0.000 5.721 105 W HA -0.272 4.388 4.660 0.001 0.000 0.406 105 W C -0.583 176.092 176.519 0.260 0.000 1.576 105 W CA -0.005 57.408 57.345 0.115 0.000 0.977 105 W CB -1.797 27.746 29.460 0.139 0.000 2.771 105 W HN 0.848 nan 8.180 nan 0.000 1.435 106 F N -1.099 118.954 119.950 0.172 0.000 3.090 106 F HA -0.198 4.330 4.527 0.002 0.000 0.282 106 F C 1.215 177.097 175.800 0.137 0.000 0.923 106 F CA 1.458 59.541 58.000 0.138 0.000 0.977 106 F CB -1.544 37.556 39.000 0.166 0.000 0.954 106 F HN 0.368 nan 8.300 nan 0.000 0.695 107 G N -1.587 107.353 108.800 0.232 0.000 2.570 107 G HA2 0.548 4.509 3.960 0.001 0.000 0.310 107 G HA3 0.548 4.509 3.960 0.001 0.000 0.310 107 G C -1.319 173.661 174.900 0.133 0.000 1.266 107 G CA -0.300 44.908 45.100 0.181 0.000 0.825 107 G HN 0.069 nan 8.290 nan 0.000 0.483 108 V N 2.004 121.917 119.914 -0.001 0.000 2.644 108 V HA 0.473 4.594 4.120 0.001 0.000 0.295 108 V C -1.789 174.240 176.094 -0.109 0.000 1.053 108 V CA -1.237 60.912 62.300 -0.253 0.000 0.987 108 V CB 1.635 33.236 31.823 -0.370 0.000 1.006 108 V HN 0.544 nan 8.190 nan 0.000 0.472 109 P HA 0.102 nan 4.420 nan 0.000 0.266 109 P C 0.434 177.723 177.300 -0.018 0.000 1.195 109 P CA 0.150 63.246 63.100 -0.006 0.000 0.768 109 P CB 0.598 32.316 31.700 0.030 0.000 0.838 110 A N 3.613 126.450 122.820 0.030 0.000 1.958 110 A HA -0.235 4.086 4.320 0.001 0.000 0.221 110 A C 1.994 179.577 177.584 -0.002 0.000 1.178 110 A CA 1.704 53.754 52.037 0.021 0.000 0.642 110 A CB -1.503 17.518 19.000 0.034 0.000 0.816 110 A HN 0.681 nan 8.150 nan 0.000 0.453 111 I N -1.159 119.392 120.570 -0.032 0.000 2.493 111 I HA -0.134 4.037 4.170 0.001 0.000 0.254 111 I C 2.205 178.290 176.117 -0.055 0.000 1.160 111 I CA 0.888 62.156 61.300 -0.054 0.000 1.445 111 I CB 0.004 37.875 38.000 -0.214 0.000 1.086 111 I HN 0.417 nan 8.210 nan 0.000 0.433 112 L N 0.330 121.472 121.223 -0.136 0.000 2.162 112 L HA -0.161 4.180 4.340 0.001 0.000 0.205 112 L C 2.418 179.138 176.870 -0.251 0.000 1.086 112 L CA 1.066 55.729 54.840 -0.295 0.000 0.778 112 L CB -0.280 41.537 42.059 -0.403 0.000 0.928 112 L HN 0.143 nan 8.230 nan 0.000 0.446 113 K N 0.450 120.817 120.400 -0.055 0.000 2.097 113 K HA -0.114 4.207 4.320 0.001 0.000 0.206 113 K C 1.770 178.438 176.600 0.114 0.000 1.049 113 K CA 1.635 57.992 56.287 0.118 0.000 0.933 113 K CB -0.704 31.840 32.500 0.072 0.000 0.717 113 K HN 0.307 nan 8.250 nan 0.000 0.442 114 G N -0.946 107.904 108.800 0.083 0.000 2.534 114 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 114 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 114 G C 1.350 176.377 174.900 0.212 0.000 1.128 114 G CA 0.472 45.646 45.100 0.123 0.000 0.784 114 G HN 0.506 nan 8.290 nan 0.000 0.542 115 W N 0.665 121.912 121.300 -0.088 0.000 2.409 115 W HA 0.133 4.793 4.660 0.000 0.000 0.299 115 W C 1.941 178.306 176.519 -0.256 0.000 1.203 115 W CA 0.786 57.992 57.345 -0.233 0.000 1.298 115 W CB -0.117 28.944 29.460 -0.664 0.000 1.127 115 W HN 0.116 nan 8.180 nan 0.000 0.528 116 F N 1.170 121.100 119.950 -0.032 0.000 2.113 116 F HA -0.144 4.384 4.527 0.003 0.000 0.297 116 F C 2.295 177.967 175.800 -0.212 0.000 1.103 116 F CA 2.000 59.757 58.000 -0.406 0.000 1.248 116 F CB -1.278 37.550 39.000 -0.286 0.000 0.999 116 F HN -0.068 nan 8.300 nan 0.000 0.475 117 E N -0.370 119.907 120.200 0.128 0.000 2.204 117 E HA -0.172 4.179 4.350 0.001 0.000 0.195 117 E C 2.193 178.853 176.600 0.101 0.000 0.990 117 E CA 0.874 57.330 56.400 0.094 0.000 0.821 117 E CB -0.090 29.626 29.700 0.026 0.000 0.750 117 E HN 0.404 nan 8.360 nan 0.000 0.477 118 R N -0.212 120.337 120.500 0.081 0.000 2.175 118 R HA 0.074 4.415 4.340 0.001 0.000 0.202 118 R C 2.191 178.549 176.300 0.096 0.000 1.018 118 R CA 0.399 56.579 56.100 0.132 0.000 1.029 118 R CB 0.392 30.770 30.300 0.131 0.000 0.959 118 R HN 0.040 nan 8.270 nan 0.000 0.480 119 V N 0.440 120.307 119.914 -0.077 0.000 2.599 119 V HA -0.004 4.117 4.120 0.001 0.000 0.245 119 V C 0.638 176.947 176.094 0.358 0.000 1.046 119 V CA 0.848 63.090 62.300 -0.096 0.000 1.065 119 V CB -0.181 31.226 31.823 -0.695 0.000 0.703 119 V HN 0.044 nan 8.190 nan 0.000 0.464 120 F N 2.131 122.184 119.950 0.172 0.000 2.652 120 F HA 0.349 4.877 4.527 0.002 0.000 0.352 120 F C 0.364 176.375 175.800 0.351 0.000 1.259 120 F CA -1.302 56.919 58.000 0.368 0.000 1.249 120 F CB -0.916 38.313 39.000 0.382 0.000 1.628 120 F HN -0.038 nan 8.300 nan 0.000 0.654 121 I N 0.733 121.550 120.570 0.411 0.000 2.532 121 I HA 0.250 4.421 4.170 0.001 0.000 0.292 121 I C 1.249 177.261 176.117 -0.175 0.000 1.014 121 I CA -0.570 60.819 61.300 0.148 0.000 1.340 121 I CB 0.852 38.840 38.000 -0.019 0.000 1.422 121 I HN 0.368 nan 8.210 nan 0.000 0.528 122 G N 2.926 111.510 108.800 -0.358 0.000 2.559 122 G HA2 0.128 4.089 3.960 0.001 0.000 0.235 122 G HA3 0.128 4.089 3.960 0.001 0.000 0.235 122 G C 0.603 175.144 174.900 -0.599 0.000 1.266 122 G CA 0.061 44.640 45.100 -0.869 0.000 0.847 122 G HN 0.783 nan 8.290 nan 0.000 0.583 123 E N -0.838 119.000 120.200 -0.603 0.000 4.584 123 E HA -0.287 4.064 4.350 0.001 0.000 0.282 123 E C 1.121 177.481 176.600 -0.400 0.000 0.747 123 E CA 2.156 58.342 56.400 -0.357 0.000 1.563 123 E CB -1.347 28.284 29.700 -0.114 0.000 1.779 123 E HN 0.611 nan 8.360 nan 0.000 0.408 124 F N -0.119 119.362 119.950 -0.782 0.000 2.315 124 F HA 0.422 4.951 4.527 0.002 0.000 0.284 124 F C 2.034 177.477 175.800 -0.596 0.000 1.049 124 F CA 1.698 59.272 58.000 -0.710 0.000 1.323 124 F CB -0.237 38.189 39.000 -0.956 0.000 1.113 124 F HN 0.018 nan 8.300 nan 0.000 0.544 125 A N -1.313 121.008 122.820 -0.830 0.000 2.252 125 A HA 0.328 4.649 4.320 0.001 0.000 0.213 125 A C -0.651 176.437 177.584 -0.827 0.000 1.188 125 A CA 0.565 51.927 52.037 -1.126 0.000 0.863 125 A CB -0.695 17.963 19.000 -0.570 0.000 0.893 125 A HN 0.644 nan 8.150 nan 0.000 0.495 126 Y N -3.503 116.394 120.300 -0.672 0.000 2.741 126 Y HA 0.601 5.152 4.550 0.001 0.000 0.339 126 Y C -1.020 174.615 175.900 -0.442 0.000 1.226 126 Y CA -0.743 56.967 58.100 -0.649 0.000 1.072 126 Y CB 0.434 38.518 38.460 -0.627 0.000 1.331 126 Y HN 0.031 nan 8.280 nan 0.000 0.453 127 T N -1.082 113.293 114.554 -0.298 0.000 3.097 127 T HA 0.228 4.578 4.350 0.001 0.000 0.332 127 T C -1.113 173.523 174.700 -0.106 0.000 1.269 127 T CA -0.678 61.318 62.100 -0.174 0.000 1.076 127 T CB 0.997 69.746 68.868 -0.199 0.000 1.209 127 T HN 0.732 nan 8.240 nan 0.000 0.474 128 Y N 1.046 121.346 120.300 -0.000 0.000 2.553 128 Y HA 0.363 4.913 4.550 0.001 0.000 0.303 128 Y C 2.052 177.984 175.900 0.053 0.000 1.194 128 Y CA 0.472 58.589 58.100 0.029 0.000 1.305 128 Y CB 0.048 38.538 38.460 0.050 0.000 1.045 128 Y HN 0.927 nan 8.280 nan 0.000 0.514 129 A N -0.998 121.881 122.820 0.099 0.000 2.431 129 A HA 0.693 5.014 4.320 0.001 0.000 0.239 129 A C 0.985 178.565 177.584 -0.006 0.000 1.230 129 A CA 0.476 52.557 52.037 0.072 0.000 0.928 129 A CB 0.145 19.172 19.000 0.044 0.000 1.006 129 A HN 0.113 nan 8.150 nan 0.000 0.520 130 A N 0.247 123.011 122.820 -0.092 0.000 3.399 130 A HA 0.580 4.900 4.320 0.001 0.000 0.262 130 A C -0.237 177.166 177.584 -0.301 0.000 1.145 130 A CA -0.405 51.537 52.037 -0.158 0.000 0.916 130 A CB -0.448 18.444 19.000 -0.180 0.000 1.360 130 A HN 0.263 nan 8.150 nan 0.000 0.628 131 M N 0.513 119.946 119.600 -0.280 0.000 2.227 131 M HA 0.508 4.989 4.480 0.001 0.000 0.316 131 M C 0.827 176.904 176.300 -0.372 0.000 1.144 131 M CA -0.070 54.926 55.300 -0.507 0.000 1.121 131 M CB 0.070 32.491 32.600 -0.298 0.000 1.440 131 M HN 0.593 nan 8.290 nan 0.000 0.473 132 Y N 0.447 120.381 120.300 -0.609 0.000 2.784 132 Y HA -0.484 4.067 4.550 0.002 0.000 0.460 132 Y C 1.889 177.419 175.900 -0.617 0.000 1.134 132 Y CA 2.117 59.848 58.100 -0.614 0.000 2.627 132 Y CB -1.465 36.770 38.460 -0.374 0.000 1.163 132 Y HN 0.874 nan 8.280 nan 0.000 0.633 133 D N 0.700 120.947 120.400 -0.256 0.000 2.322 133 D HA -0.176 4.465 4.640 0.001 0.000 0.210 133 D C 0.845 177.079 176.300 -0.110 0.000 0.983 133 D CA 1.898 55.825 54.000 -0.122 0.000 0.902 133 D CB -0.396 40.466 40.800 0.104 0.000 0.905 133 D HN 0.570 nan 8.370 nan 0.000 0.483 134 K N 0.655 120.968 120.400 -0.144 0.000 2.440 134 K HA 0.241 4.562 4.320 0.001 0.000 0.206 134 K C 0.966 177.424 176.600 -0.236 0.000 1.025 134 K CA -0.295 55.909 56.287 -0.138 0.000 1.135 134 K CB 1.268 33.716 32.500 -0.085 0.000 0.856 134 K HN 0.060 nan 8.250 nan 0.000 0.502 135 G N 1.650 110.244 108.800 -0.343 0.000 2.616 135 G HA2 0.084 4.045 3.960 0.001 0.000 0.268 135 G HA3 0.084 4.045 3.960 0.001 0.000 0.268 135 G C -1.922 172.709 174.900 -0.448 0.000 1.213 135 G CA -1.120 43.697 45.100 -0.473 0.000 0.926 135 G HN -0.135 nan 8.290 nan 0.000 0.523 136 P HA -0.061 nan 4.420 nan 0.000 0.218 136 P C 0.909 177.922 177.300 -0.478 0.000 1.148 136 P CA 0.934 63.669 63.100 -0.608 0.000 0.822 136 P CB 0.080 31.238 31.700 -0.903 0.000 0.784 137 F N -0.191 119.441 119.950 -0.530 0.000 2.664 137 F HA 0.197 4.725 4.527 0.001 0.000 0.301 137 F C 1.908 177.457 175.800 -0.418 0.000 1.126 137 F CA -0.697 56.928 58.000 -0.625 0.000 1.373 137 F CB -1.217 37.024 39.000 -1.265 0.000 1.042 137 F HN -0.054 nan 8.300 nan 0.000 0.535 138 R N -0.217 120.199 120.500 -0.140 0.000 2.249 138 R HA -0.123 4.218 4.340 0.001 0.000 0.230 138 R C 0.852 177.162 176.300 0.017 0.000 1.121 138 R CA 1.746 57.808 56.100 -0.063 0.000 0.997 138 R CB -0.879 29.372 30.300 -0.082 0.000 0.867 138 R HN 0.212 nan 8.270 nan 0.000 0.465 139 S N -0.439 115.282 115.700 0.035 0.000 2.577 139 S HA 0.209 4.680 4.470 0.001 0.000 0.219 139 S C -0.087 174.630 174.600 0.194 0.000 0.962 139 S CA -0.371 57.892 58.200 0.105 0.000 0.921 139 S CB 0.338 63.598 63.200 0.101 0.000 0.789 139 S HN 0.260 nan 8.310 nan 0.000 0.497 140 K N 1.305 121.805 120.400 0.166 0.000 2.238 140 K HA 0.551 4.872 4.320 0.001 0.000 0.239 140 K C -0.693 176.150 176.600 0.404 0.000 0.987 140 K CA -0.727 55.744 56.287 0.307 0.000 0.857 140 K CB 1.338 33.945 32.500 0.179 0.000 1.154 140 K HN -0.013 nan 8.250 nan 0.000 0.439 141 K N 0.718 121.410 120.400 0.486 0.000 2.397 141 K HA 0.572 4.893 4.320 0.001 0.000 0.253 141 K C -1.336 175.482 176.600 0.362 0.000 0.932 141 K CA -0.763 55.743 56.287 0.365 0.000 0.795 141 K CB 2.179 34.765 32.500 0.144 0.000 1.159 141 K HN 0.654 nan 8.250 nan 0.000 0.424 142 A N 2.108 125.069 122.820 0.235 0.000 2.365 142 A HA 0.772 5.092 4.320 0.001 0.000 0.318 142 A C -1.002 176.673 177.584 0.151 0.000 1.091 142 A CA -0.687 51.395 52.037 0.074 0.000 0.763 142 A CB 1.292 20.112 19.000 -0.299 0.000 1.248 142 A HN 0.379 nan 8.150 nan 0.000 0.442 143 V N 2.214 122.246 119.914 0.196 0.000 2.760 143 V HA 0.439 4.560 4.120 0.001 0.000 0.309 143 V C -0.639 175.604 176.094 0.249 0.000 1.077 143 V CA -0.398 62.023 62.300 0.202 0.000 0.910 143 V CB 1.775 33.724 31.823 0.209 0.000 1.008 143 V HN 0.785 nan 8.190 nan 0.000 0.424 144 L N 2.743 124.067 121.223 0.169 0.000 2.287 144 L HA 0.570 4.911 4.340 0.001 0.000 0.287 144 L C 0.176 176.996 176.870 -0.085 0.000 1.022 144 L CA -0.116 54.800 54.840 0.126 0.000 0.814 144 L CB 1.809 43.932 42.059 0.106 0.000 1.217 144 L HN 0.672 nan 8.230 nan 0.000 0.420 145 S N 4.785 120.364 115.700 -0.201 0.000 2.448 145 S HA 0.672 5.143 4.470 0.001 0.000 0.320 145 S C -0.470 173.776 174.600 -0.590 0.000 1.071 145 S CA -0.461 57.469 58.200 -0.450 0.000 1.113 145 S CB 0.099 62.971 63.200 -0.547 0.000 0.972 145 S HN 0.400 nan 8.310 nan 0.000 0.465 146 I N 3.648 123.856 120.570 -0.603 0.000 2.603 146 I HA 0.523 4.694 4.170 0.001 0.000 0.300 146 I C 0.188 176.008 176.117 -0.496 0.000 1.017 146 I CA -0.801 60.083 61.300 -0.693 0.000 1.098 146 I CB 2.535 40.127 38.000 -0.680 0.000 1.279 146 I HN 0.545 nan 8.210 nan 0.000 0.437 147 T N 0.078 114.393 114.554 -0.398 0.000 2.887 147 T HA 0.797 5.148 4.350 0.001 0.000 0.288 147 T C -0.390 174.165 174.700 -0.242 0.000 1.021 147 T CA -0.675 61.263 62.100 -0.271 0.000 1.000 147 T CB 1.967 70.758 68.868 -0.128 0.000 1.034 147 T HN 0.804 nan 8.240 nan 0.000 0.467 148 T N -1.640 112.794 114.554 -0.199 0.000 2.865 148 T HA 0.698 5.049 4.350 0.001 0.000 0.294 148 T C 1.062 175.753 174.700 -0.015 0.000 1.119 148 T CA -0.243 61.788 62.100 -0.115 0.000 1.007 148 T CB 1.448 70.263 68.868 -0.087 0.000 1.225 148 T HN 0.830 nan 8.240 nan 0.000 0.515 149 G N -0.272 108.536 108.800 0.014 0.000 2.545 149 G HA2 0.474 4.435 3.960 0.001 0.000 0.212 149 G HA3 0.474 4.435 3.960 0.001 0.000 0.212 149 G C 0.724 175.696 174.900 0.120 0.000 1.144 149 G CA 0.087 45.217 45.100 0.050 0.000 0.813 149 G HN 1.092 nan 8.290 nan 0.000 0.531 150 G N 0.484 109.386 108.800 0.171 0.000 2.476 150 G HA2 0.437 4.398 3.960 0.001 0.000 0.286 150 G HA3 0.437 4.398 3.960 0.001 0.000 0.286 150 G C 0.394 175.450 174.900 0.260 0.000 1.177 150 G CA 0.466 45.681 45.100 0.190 0.000 0.870 150 G HN 0.517 nan 8.290 nan 0.000 0.528 151 S N -0.199 115.559 115.700 0.098 0.000 2.624 151 S HA 0.437 4.908 4.470 0.001 0.000 0.263 151 S C 1.695 176.229 174.600 -0.109 0.000 1.287 151 S CA 0.064 58.285 58.200 0.035 0.000 0.990 151 S CB 1.347 64.504 63.200 -0.072 0.000 0.950 151 S HN 0.947 nan 8.310 nan 0.000 0.561 152 G N 0.852 109.371 108.800 -0.468 0.000 2.422 152 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 152 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 152 G C 1.665 176.319 174.900 -0.410 0.000 1.146 152 G CA 0.966 45.456 45.100 -1.016 0.000 0.769 152 G HN 1.044 nan 8.290 nan 0.000 0.547 153 S N 0.343 115.893 115.700 -0.249 0.000 2.400 153 S HA -0.106 4.365 4.470 0.001 0.000 0.232 153 S C 2.357 176.859 174.600 -0.162 0.000 1.025 153 S CA 1.566 59.668 58.200 -0.164 0.000 0.993 153 S CB -0.372 62.747 63.200 -0.134 0.000 0.808 153 S HN 0.359 nan 8.310 nan 0.000 0.478 154 M N -0.538 118.935 119.600 -0.212 0.000 2.296 154 M HA 0.048 4.528 4.480 0.001 0.000 0.265 154 M C 0.621 176.728 176.300 -0.322 0.000 1.064 154 M CA 1.181 56.288 55.300 -0.322 0.000 1.109 154 M CB -0.237 32.111 32.600 -0.419 0.000 1.396 154 M HN 0.373 nan 8.290 nan 0.000 0.430 155 Y N -0.160 120.150 120.300 0.017 0.000 2.708 155 Y HA 0.203 4.754 4.550 0.001 0.000 0.287 155 Y C 1.233 177.148 175.900 0.026 0.000 1.145 155 Y CA -0.851 57.306 58.100 0.096 0.000 1.249 155 Y CB -0.282 38.287 38.460 0.181 0.000 1.152 155 Y HN 0.061 nan 8.280 nan 0.000 0.532 156 S N -1.427 114.309 115.700 0.060 0.000 2.707 156 S HA 0.287 4.758 4.470 0.001 0.000 0.276 156 S C 1.158 175.781 174.600 0.038 0.000 1.179 156 S CA -0.700 57.519 58.200 0.030 0.000 0.992 156 S CB 0.810 63.994 63.200 -0.027 0.000 1.030 156 S HN 0.338 nan 8.310 nan 0.000 0.554 157 L N 0.614 121.853 121.223 0.027 0.000 2.187 157 L HA -0.146 4.195 4.340 0.001 0.000 0.213 157 L C 2.190 179.065 176.870 0.007 0.000 1.100 157 L CA 1.259 56.113 54.840 0.023 0.000 0.765 157 L CB -0.661 41.408 42.059 0.016 0.000 0.904 157 L HN 0.768 nan 8.230 nan 0.000 0.437 158 Q N 0.029 119.823 119.800 -0.009 0.000 2.219 158 Q HA 0.212 4.553 4.340 0.001 0.000 0.209 158 Q C 0.729 176.702 176.000 -0.044 0.000 0.854 158 Q CA 0.172 55.961 55.803 -0.024 0.000 0.960 158 Q CB 0.190 28.912 28.738 -0.027 0.000 1.116 158 Q HN 0.256 nan 8.270 nan 0.000 0.500 159 G N 1.638 110.410 108.800 -0.046 0.000 2.527 159 G HA2 0.245 4.206 3.960 0.001 0.000 0.248 159 G HA3 0.245 4.206 3.960 0.001 0.000 0.248 159 G C 0.560 175.395 174.900 -0.109 0.000 1.231 159 G CA -0.575 44.467 45.100 -0.096 0.000 0.838 159 G HN 0.223 nan 8.290 nan 0.000 0.570 160 I N 0.261 120.712 120.570 -0.198 0.000 2.335 160 I HA -0.188 3.983 4.170 0.001 0.000 0.251 160 I C 2.148 178.179 176.117 -0.143 0.000 1.129 160 I CA 1.797 62.973 61.300 -0.207 0.000 1.402 160 I CB -0.164 37.649 38.000 -0.312 0.000 1.069 160 I HN 0.687 nan 8.210 nan 0.000 0.424 161 H N 0.118 119.145 119.070 -0.072 0.000 2.525 161 H HA 0.375 4.931 4.556 0.002 0.000 0.275 161 H C 1.145 176.522 175.328 0.082 0.000 0.984 161 H CA 0.145 56.204 56.048 0.017 0.000 1.264 161 H CB 0.045 29.788 29.762 -0.032 0.000 1.432 161 H HN 0.489 nan 8.280 nan 0.000 0.549 162 G N 0.908 109.805 108.800 0.161 0.000 2.655 162 G HA2 -0.240 3.721 3.960 0.001 0.000 0.680 162 G HA3 -0.240 3.721 3.960 0.001 0.000 0.680 162 G C -1.261 173.769 174.900 0.216 0.000 1.302 162 G CA -0.516 44.673 45.100 0.147 0.000 0.872 162 G HN 0.285 nan 8.290 nan 0.000 0.540 163 D N -0.261 120.233 120.400 0.155 0.000 2.434 163 D HA 0.296 4.937 4.640 0.001 0.000 0.252 163 D C 1.620 178.050 176.300 0.217 0.000 1.185 163 D CA 0.224 54.319 54.000 0.159 0.000 0.886 163 D CB 1.026 41.880 40.800 0.090 0.000 1.148 163 D HN 0.575 nan 8.370 nan 0.000 0.483 164 M N 4.174 123.920 119.600 0.243 0.000 2.374 164 M HA -0.080 4.401 4.480 0.001 0.000 0.264 164 M C 1.151 177.545 176.300 0.157 0.000 1.067 164 M CA 1.275 56.699 55.300 0.206 0.000 1.103 164 M CB -0.151 32.555 32.600 0.177 0.000 1.402 164 M HN 0.357 nan 8.290 nan 0.000 0.444 165 N N -0.333 118.453 118.700 0.142 0.000 2.223 165 N HA -0.125 4.616 4.740 0.001 0.000 0.185 165 N C 1.588 177.204 175.510 0.176 0.000 1.016 165 N CA 1.719 54.852 53.050 0.138 0.000 0.863 165 N CB -0.170 38.372 38.487 0.093 0.000 0.983 165 N HN 0.333 nan 8.380 nan 0.000 0.429 166 V N 1.451 121.454 119.914 0.148 0.000 2.548 166 V HA -0.107 4.014 4.120 0.001 0.000 0.249 166 V C 2.202 178.431 176.094 0.225 0.000 1.055 166 V CA 0.958 63.349 62.300 0.152 0.000 1.065 166 V CB -0.215 31.659 31.823 0.086 0.000 0.681 166 V HN 0.185 nan 8.190 nan 0.000 0.462 167 I N -0.477 120.220 120.570 0.211 0.000 2.353 167 I HA -0.181 3.990 4.170 0.001 0.000 0.248 167 I C 2.128 178.361 176.117 0.195 0.000 1.119 167 I CA 1.416 62.843 61.300 0.213 0.000 1.417 167 I CB -0.144 37.990 38.000 0.225 0.000 1.078 167 I HN 0.231 nan 8.210 nan 0.000 0.421 168 L N -0.525 120.812 121.223 0.190 0.000 2.313 168 L HA -0.163 4.178 4.340 0.001 0.000 0.214 168 L C 2.362 179.359 176.870 0.211 0.000 1.119 168 L CA 0.626 55.567 54.840 0.168 0.000 0.809 168 L CB -0.558 41.588 42.059 0.145 0.000 0.933 168 L HN 0.537 nan 8.230 nan 0.000 0.449 169 W N 3.235 124.593 121.300 0.095 0.000 2.315 169 W HA -0.201 4.461 4.660 0.002 0.000 0.323 169 W C -0.800 175.772 176.519 0.088 0.000 1.233 169 W CA 1.817 59.231 57.345 0.114 0.000 1.267 169 W CB -1.472 28.045 29.460 0.095 0.000 1.160 169 W HN 0.104 nan 8.180 nan 0.000 0.474 170 P HA -0.180 nan 4.420 nan 0.000 0.219 170 P C 1.517 178.672 177.300 -0.241 0.000 1.146 170 P CA 2.160 65.153 63.100 -0.179 0.000 0.808 170 P CB -0.289 31.413 31.700 0.003 0.000 0.779 171 I N -1.143 119.330 120.570 -0.161 0.000 2.364 171 I HA -0.139 4.032 4.170 0.001 0.000 0.241 171 I C 2.452 178.439 176.117 -0.217 0.000 1.082 171 I CA 0.985 62.160 61.300 -0.209 0.000 1.401 171 I CB -0.860 37.071 38.000 -0.115 0.000 1.126 171 I HN -0.151 nan 8.210 nan 0.000 0.429 172 Q N 0.077 119.815 119.800 -0.103 0.000 2.170 172 Q HA -0.158 4.183 4.340 0.001 0.000 0.203 172 Q C 2.232 178.145 176.000 -0.146 0.000 0.976 172 Q CA 1.793 57.586 55.803 -0.017 0.000 0.858 172 Q CB -0.121 28.729 28.738 0.186 0.000 0.907 172 Q HN 0.457 nan 8.270 nan 0.000 0.433 173 S N -0.260 115.223 115.700 -0.362 0.000 2.541 173 S HA 0.053 4.524 4.470 0.001 0.000 0.219 173 S C 1.980 176.375 174.600 -0.342 0.000 1.025 173 S CA 0.654 58.505 58.200 -0.582 0.000 0.917 173 S CB -0.337 62.082 63.200 -1.301 0.000 0.859 173 S HN 0.407 nan 8.310 nan 0.000 0.584 174 G N 1.445 109.974 108.800 -0.451 0.000 2.450 174 G HA2 -0.048 3.913 3.960 0.001 0.000 0.220 174 G HA3 -0.048 3.913 3.960 0.001 0.000 0.220 174 G C 1.297 175.994 174.900 -0.338 0.000 1.130 174 G CA 1.067 45.945 45.100 -0.369 0.000 0.760 174 G HN 0.553 nan 8.290 nan 0.000 0.557 175 I N -0.706 119.694 120.570 -0.284 0.000 2.962 175 I HA 0.150 4.321 4.170 0.001 0.000 0.246 175 I C 2.559 178.674 176.117 -0.005 0.000 1.091 175 I CA 0.030 61.198 61.300 -0.220 0.000 1.469 175 I CB -0.270 37.413 38.000 -0.527 0.000 1.324 175 I HN 0.037 nan 8.210 nan 0.000 0.461 176 L N 0.297 121.491 121.223 -0.050 0.000 1.973 176 L HA -0.233 4.108 4.340 0.001 0.000 0.208 176 L C 2.786 179.800 176.870 0.239 0.000 1.073 176 L CA 1.791 56.722 54.840 0.152 0.000 0.746 176 L CB -0.886 41.164 42.059 -0.015 0.000 0.891 176 L HN 0.329 nan 8.230 nan 0.000 0.433 177 H N -0.434 118.571 119.070 -0.108 0.000 2.457 177 H HA -0.206 4.351 4.556 0.001 0.000 0.294 177 H C 1.887 177.102 175.328 -0.190 0.000 1.064 177 H CA 1.191 57.116 56.048 -0.205 0.000 1.330 177 H CB -0.144 29.176 29.762 -0.737 0.000 1.395 177 H HN 0.260 nan 8.280 nan 0.000 0.541 178 F N -0.344 119.290 119.950 -0.527 0.000 2.250 178 F HA -0.206 4.322 4.527 0.001 0.000 0.301 178 F C 1.750 177.089 175.800 -0.768 0.000 1.077 178 F CA 1.217 58.552 58.000 -1.108 0.000 1.348 178 F CB -0.235 38.191 39.000 -0.956 0.000 1.040 178 F HN 0.213 nan 8.300 nan 0.000 0.509 179 C N 0.573 119.578 119.300 -0.492 0.000 2.626 179 C HA 0.431 4.891 4.460 0.001 0.000 0.266 179 C C 1.949 176.592 174.990 -0.579 0.000 1.317 179 C CA 0.676 59.349 59.018 -0.576 0.000 1.716 179 C CB -0.850 26.688 27.740 -0.337 0.000 1.819 179 C HN 0.880 nan 8.230 nan 0.000 0.578 180 G N -0.259 108.264 108.800 -0.461 0.000 2.218 180 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 180 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 180 G C 0.081 174.917 174.900 -0.106 0.000 0.994 180 G CA -0.480 44.401 45.100 -0.364 0.000 0.637 180 G HN 0.308 nan 8.290 nan 0.000 0.505 181 F N 1.757 121.729 119.950 0.036 0.000 2.650 181 F HA 0.307 4.835 4.527 0.001 0.000 0.355 181 F C 1.426 177.348 175.800 0.203 0.000 1.163 181 F CA 0.945 59.038 58.000 0.156 0.000 1.374 181 F CB 0.486 39.600 39.000 0.190 0.000 1.065 181 F HN 0.127 nan 8.300 nan 0.000 0.616 182 Q N 2.208 122.278 119.800 0.451 0.000 2.509 182 Q HA 0.319 4.660 4.340 0.001 0.000 0.230 182 Q C -1.044 175.134 176.000 0.297 0.000 1.089 182 Q CA -0.597 55.396 55.803 0.317 0.000 0.901 182 Q CB 1.141 29.984 28.738 0.175 0.000 1.208 182 Q HN 0.334 nan 8.270 nan 0.000 0.529 183 V N 4.794 124.905 119.914 0.329 0.000 2.479 183 V HA 0.102 4.222 4.120 0.001 0.000 0.281 183 V C 0.471 176.697 176.094 0.221 0.000 1.031 183 V CA 0.125 62.593 62.300 0.281 0.000 1.038 183 V CB -0.018 32.020 31.823 0.359 0.000 0.981 183 V HN 0.614 nan 8.190 nan 0.000 0.478 184 L N 3.302 124.624 121.223 0.164 0.000 2.400 184 L HA 0.476 4.817 4.340 0.001 0.000 0.264 184 L C 0.678 177.616 176.870 0.113 0.000 1.061 184 L CA -0.859 54.053 54.840 0.121 0.000 0.799 184 L CB 0.744 42.869 42.059 0.109 0.000 1.240 184 L HN 0.557 nan 8.230 nan 0.000 0.461 185 E N 2.224 122.477 120.200 0.089 0.000 2.529 185 E HA 0.002 4.352 4.350 0.001 0.000 0.259 185 E C -2.187 174.457 176.600 0.075 0.000 0.966 185 E CA -1.221 55.224 56.400 0.074 0.000 0.937 185 E CB 0.089 29.827 29.700 0.063 0.000 0.923 185 E HN 0.244 nan 8.360 nan 0.000 0.468 186 P HA -0.027 nan 4.420 nan 0.000 0.275 186 P C -0.949 176.321 177.300 -0.049 0.000 1.227 186 P CA -0.233 62.868 63.100 0.002 0.000 0.781 186 P CB 0.808 32.499 31.700 -0.016 0.000 0.906 187 Q N 2.874 122.597 119.800 -0.128 0.000 2.406 187 Q HA 0.329 4.670 4.340 0.001 0.000 0.242 187 Q C -1.099 174.710 176.000 -0.318 0.000 1.036 187 Q CA 0.034 55.701 55.803 -0.228 0.000 0.904 187 Q CB -0.542 27.899 28.738 -0.495 0.000 1.244 187 Q HN 0.385 nan 8.270 nan 0.000 0.478 188 L N 3.396 124.463 121.223 -0.261 0.000 2.282 188 L HA 0.530 4.871 4.340 0.001 0.000 0.288 188 L C -0.249 176.382 176.870 -0.398 0.000 1.033 188 L CA -0.488 54.110 54.840 -0.404 0.000 0.807 188 L CB 1.829 43.633 42.059 -0.425 0.000 1.209 188 L HN 0.500 nan 8.230 nan 0.000 0.423 189 T N 2.216 116.489 114.554 -0.468 0.000 2.977 189 T HA 0.405 4.756 4.350 0.001 0.000 0.346 189 T C -0.524 173.979 174.700 -0.328 0.000 1.140 189 T CA -0.448 61.469 62.100 -0.304 0.000 1.040 189 T CB -0.058 68.681 68.868 -0.215 0.000 1.046 189 T HN 0.116 nan 8.240 nan 0.000 0.494 190 Y N 1.737 121.990 120.300 -0.078 0.000 2.314 190 Y HA 0.249 4.800 4.550 0.002 0.000 0.334 190 Y C 1.506 177.382 175.900 -0.039 0.000 1.266 190 Y CA -0.495 57.584 58.100 -0.035 0.000 1.391 190 Y CB 0.550 39.020 38.460 0.017 0.000 1.306 190 Y HN 0.809 nan 8.280 nan 0.000 0.558 191 S N 0.411 116.218 115.700 0.179 0.000 3.268 191 S HA -0.274 4.197 4.470 0.001 0.000 0.347 191 S C 0.770 175.392 174.600 0.037 0.000 0.925 191 S CA 0.517 58.794 58.200 0.129 0.000 1.286 191 S CB -1.650 61.630 63.200 0.134 0.000 0.890 191 S HN 0.693 nan 8.310 nan 0.000 0.495 192 I N 1.270 121.797 120.570 -0.072 0.000 2.756 192 I HA 0.149 4.320 4.170 0.001 0.000 0.262 192 I C 2.009 178.000 176.117 -0.211 0.000 1.225 192 I CA 1.294 62.456 61.300 -0.229 0.000 1.472 192 I CB -0.799 36.989 38.000 -0.354 0.000 1.094 192 I HN 0.627 nan 8.210 nan 0.000 0.454 193 G N -1.711 107.009 108.800 -0.132 0.000 2.920 193 G HA2 -0.130 3.831 3.960 0.001 0.000 0.208 193 G HA3 -0.130 3.831 3.960 0.001 0.000 0.208 193 G C 0.848 175.523 174.900 -0.376 0.000 1.159 193 G CA 0.260 45.222 45.100 -0.230 0.000 0.784 193 G HN 0.556 nan 8.290 nan 0.000 0.535 194 H N -0.643 118.380 119.070 -0.078 0.000 2.785 194 H HA 0.212 4.769 4.556 0.002 0.000 0.268 194 H C 0.484 175.772 175.328 -0.066 0.000 1.153 194 H CA 0.168 56.181 56.048 -0.059 0.000 1.111 194 H CB 0.842 30.580 29.762 -0.040 0.000 1.633 194 H HN 0.233 nan 8.280 nan 0.000 0.576 195 T N -0.505 114.034 114.554 -0.025 0.000 2.799 195 T HA 0.380 4.731 4.350 0.001 0.000 0.286 195 T C -2.610 172.051 174.700 -0.066 0.000 0.973 195 T CA -2.252 59.816 62.100 -0.052 0.000 1.035 195 T CB 1.836 70.637 68.868 -0.113 0.000 0.932 195 T HN -0.136 nan 8.240 nan 0.000 0.469 196 P HA 0.208 nan 4.420 nan 0.000 0.269 196 P C 0.971 178.252 177.300 -0.031 0.000 1.217 196 P CA -0.268 62.815 63.100 -0.027 0.000 0.783 196 P CB 0.228 31.921 31.700 -0.012 0.000 0.898 197 A N 2.823 125.633 122.820 -0.018 0.000 1.859 197 A HA -0.270 4.051 4.320 0.001 0.000 0.217 197 A C 1.749 179.342 177.584 0.014 0.000 1.198 197 A CA 2.459 54.496 52.037 -0.000 0.000 0.629 197 A CB -1.691 17.313 19.000 0.007 0.000 0.830 197 A HN 0.685 nan 8.150 nan 0.000 0.446 198 D N 0.596 121.004 120.400 0.012 0.000 2.133 198 D HA -0.118 4.523 4.640 0.001 0.000 0.195 198 D C 1.754 178.068 176.300 0.023 0.000 0.997 198 D CA 1.831 55.842 54.000 0.019 0.000 0.840 198 D CB -0.842 39.966 40.800 0.013 0.000 0.947 198 D HN 0.470 nan 8.370 nan 0.000 0.452 199 A N 0.482 123.307 122.820 0.009 0.000 1.898 199 A HA -0.119 4.202 4.320 0.001 0.000 0.216 199 A C 2.297 179.890 177.584 0.015 0.000 1.181 199 A CA 1.330 53.370 52.037 0.006 0.000 0.620 199 A CB -0.522 18.469 19.000 -0.014 0.000 0.819 199 A HN 0.140 nan 8.150 nan 0.000 0.442 200 R N -0.412 120.088 120.500 0.000 0.000 2.120 200 R HA -0.084 4.257 4.340 0.001 0.000 0.234 200 R C 1.783 178.204 176.300 0.202 0.000 1.123 200 R CA 1.293 57.416 56.100 0.039 0.000 0.975 200 R CB -0.364 29.935 30.300 -0.002 0.000 0.866 200 R HN 0.477 nan 8.270 nan 0.000 0.446 201 I N 0.983 121.628 120.570 0.125 0.000 2.315 201 I HA -0.207 3.963 4.170 0.001 0.000 0.248 201 I C 2.152 178.331 176.117 0.103 0.000 1.117 201 I CA 1.292 62.659 61.300 0.111 0.000 1.404 201 I CB -1.088 36.953 38.000 0.067 0.000 1.071 201 I HN 0.151 nan 8.210 nan 0.000 0.419 202 Q N 0.638 120.490 119.800 0.086 0.000 2.119 202 Q HA -0.022 4.319 4.340 0.001 0.000 0.201 202 Q C 2.396 178.460 176.000 0.105 0.000 0.972 202 Q CA 1.158 57.007 55.803 0.077 0.000 0.847 202 Q CB -0.291 28.480 28.738 0.055 0.000 0.903 202 Q HN 0.526 nan 8.270 nan 0.000 0.433 203 I N 0.497 121.148 120.570 0.135 0.000 2.286 203 I HA -0.263 3.908 4.170 0.001 0.000 0.248 203 I C 2.167 178.413 176.117 0.215 0.000 1.115 203 I CA 0.967 62.369 61.300 0.169 0.000 1.392 203 I CB -0.271 37.848 38.000 0.198 0.000 1.065 203 I HN 0.122 nan 8.210 nan 0.000 0.418 204 L N -0.016 121.338 121.223 0.217 0.000 2.109 204 L HA -0.135 4.206 4.340 0.001 0.000 0.207 204 L C 2.595 179.550 176.870 0.142 0.000 1.086 204 L CA 0.943 55.876 54.840 0.154 0.000 0.760 204 L CB -0.533 41.559 42.059 0.055 0.000 0.910 204 L HN 0.182 nan 8.230 nan 0.000 0.437 205 E N 0.368 120.631 120.200 0.105 0.000 2.106 205 E HA -0.121 4.230 4.350 0.001 0.000 0.192 205 E C 2.206 178.855 176.600 0.081 0.000 0.984 205 E CA 1.259 57.700 56.400 0.068 0.000 0.806 205 E CB -0.363 29.369 29.700 0.053 0.000 0.750 205 E HN 0.477 nan 8.360 nan 0.000 0.458 206 G N 0.381 109.253 108.800 0.119 0.000 2.408 206 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 206 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 206 G C 1.464 176.481 174.900 0.196 0.000 1.150 206 G CA 0.471 45.648 45.100 0.129 0.000 0.776 206 G HN 0.357 nan 8.290 nan 0.000 0.542 207 W N 1.411 122.701 121.300 -0.018 0.000 2.355 207 W HA -0.076 4.585 4.660 0.001 0.000 0.309 207 W C 2.378 178.861 176.519 -0.060 0.000 1.206 207 W CA 1.195 58.514 57.345 -0.044 0.000 1.284 207 W CB 0.100 29.521 29.460 -0.064 0.000 1.145 207 W HN 0.162 nan 8.180 nan 0.000 0.502 208 K N 0.330 120.671 120.400 -0.099 0.000 2.057 208 K HA -0.239 4.081 4.320 0.001 0.000 0.207 208 K C 1.912 178.398 176.600 -0.191 0.000 1.049 208 K CA 1.636 57.773 56.287 -0.249 0.000 0.931 208 K CB -0.357 32.066 32.500 -0.129 0.000 0.714 208 K HN -0.075 nan 8.250 nan 0.000 0.440 209 K N 1.593 121.946 120.400 -0.078 0.000 2.057 209 K HA -0.155 4.166 4.320 0.001 0.000 0.207 209 K C 2.070 178.633 176.600 -0.062 0.000 1.049 209 K CA 1.351 57.611 56.287 -0.047 0.000 0.931 209 K CB -0.089 32.413 32.500 0.003 0.000 0.714 209 K HN -0.016 nan 8.250 nan 0.000 0.440 210 R N 0.190 120.656 120.500 -0.057 0.000 2.081 210 R HA -0.058 4.283 4.340 0.001 0.000 0.235 210 R C 2.018 178.223 176.300 -0.158 0.000 1.131 210 R CA 1.511 57.582 56.100 -0.049 0.000 0.960 210 R CB -0.341 29.992 30.300 0.056 0.000 0.856 210 R HN 0.234 nan 8.270 nan 0.000 0.436 211 L N 0.860 121.864 121.223 -0.365 0.000 2.549 211 L HA -0.116 4.225 4.340 0.001 0.000 0.230 211 L C 1.849 178.556 176.870 -0.271 0.000 1.162 211 L CA 1.018 55.583 54.840 -0.458 0.000 0.834 211 L CB -0.246 41.370 42.059 -0.739 0.000 0.947 211 L HN 0.302 nan 8.230 nan 0.000 0.452 212 E N 0.159 120.268 120.200 -0.152 0.000 2.274 212 E HA -0.066 4.285 4.350 0.001 0.000 0.194 212 E C 0.627 177.253 176.600 0.043 0.000 0.996 212 E CA 0.599 56.972 56.400 -0.045 0.000 0.840 212 E CB 0.177 29.859 29.700 -0.029 0.000 0.772 212 E HN 0.570 nan 8.360 nan 0.000 0.491 213 N N 0.185 118.908 118.700 0.038 0.000 2.307 213 N HA 0.065 4.805 4.740 0.001 0.000 0.248 213 N C 1.019 176.604 175.510 0.124 0.000 1.322 213 N CA 0.156 53.270 53.050 0.107 0.000 0.861 213 N CB 0.705 39.241 38.487 0.080 0.000 1.303 213 N HN 0.067 nan 8.380 nan 0.000 0.498 214 I N -1.170 119.456 120.570 0.093 0.000 2.208 214 I HA -0.182 3.989 4.170 0.001 0.000 0.245 214 I C 2.263 178.503 176.117 0.204 0.000 1.097 214 I CA 1.204 62.564 61.300 0.100 0.000 1.363 214 I CB -0.511 37.500 38.000 0.018 0.000 1.051 214 I HN 0.266 nan 8.210 nan 0.000 0.413 215 W N 2.360 123.740 121.300 0.134 0.000 2.387 215 W HA -0.196 4.465 4.660 0.002 0.000 0.272 215 W C 1.030 177.627 176.519 0.130 0.000 1.224 215 W CA 1.486 58.942 57.345 0.185 0.000 1.210 215 W CB -0.025 29.605 29.460 0.284 0.000 1.125 215 W HN 0.276 nan 8.180 nan 0.000 0.572 216 D N 0.095 120.600 120.400 0.177 0.000 2.339 216 D HA 0.015 4.656 4.640 0.001 0.000 0.217 216 D C 0.193 176.507 176.300 0.023 0.000 1.050 216 D CA 0.471 54.520 54.000 0.081 0.000 0.856 216 D CB 0.095 40.968 40.800 0.121 0.000 0.922 216 D HN 0.261 nan 8.370 nan 0.000 0.518 217 E N 0.570 120.780 120.200 0.017 0.000 2.392 217 E HA 0.152 4.503 4.350 0.001 0.000 0.259 217 E C -0.071 176.521 176.600 -0.014 0.000 1.108 217 E CA 0.226 56.634 56.400 0.014 0.000 0.916 217 E CB 0.888 30.609 29.700 0.034 0.000 0.989 217 E HN -0.099 nan 8.360 nan 0.000 0.432 218 T N 3.298 117.856 114.554 0.008 0.000 2.837 218 T HA 0.318 4.669 4.350 0.001 0.000 0.285 218 T C -2.253 172.463 174.700 0.026 0.000 0.984 218 T CA -1.560 60.546 62.100 0.011 0.000 1.049 218 T CB 1.066 69.948 68.868 0.022 0.000 0.947 218 T HN 0.272 nan 8.240 nan 0.000 0.472 219 P HA 0.340 nan 4.420 nan 0.000 0.276 219 P C -0.055 177.280 177.300 0.059 0.000 1.252 219 P CA -0.792 62.351 63.100 0.070 0.000 0.802 219 P CB 0.546 32.307 31.700 0.102 0.000 1.035 220 L N 0.288 121.536 121.223 0.042 0.000 2.479 220 L HA 0.095 4.436 4.340 0.001 0.000 0.270 220 L C 0.645 177.401 176.870 -0.189 0.000 1.236 220 L CA -0.173 54.606 54.840 -0.101 0.000 0.823 220 L CB -0.273 41.653 42.059 -0.223 0.000 1.098 220 L HN 0.395 nan 8.230 nan 0.000 0.500 221 Y N 1.026 121.104 120.300 -0.370 0.000 2.320 221 Y HA 0.480 5.031 4.550 0.002 0.000 0.334 221 Y C -0.955 174.655 175.900 -0.484 0.000 1.055 221 Y CA -0.466 57.470 58.100 -0.273 0.000 1.143 221 Y CB 0.699 39.083 38.460 -0.128 0.000 1.193 221 Y HN 0.179 nan 8.280 nan 0.000 0.477 222 F N 3.764 123.265 119.950 -0.749 0.000 2.565 222 F HA 0.643 5.171 4.527 0.002 0.000 0.313 222 F C 0.002 175.414 175.800 -0.646 0.000 1.091 222 F CA -1.183 56.526 58.000 -0.485 0.000 0.915 222 F CB 1.604 40.308 39.000 -0.494 0.000 1.208 222 F HN 0.675 nan 8.300 nan 0.000 0.453 223 A N 4.096 126.921 122.820 0.008 0.000 2.537 223 A HA 0.400 4.721 4.320 0.001 0.000 0.260 223 A C -2.399 175.288 177.584 0.173 0.000 1.082 223 A CA -1.017 51.078 52.037 0.097 0.000 0.765 223 A CB -0.913 18.238 19.000 0.252 0.000 1.019 223 A HN 0.395 nan 8.150 nan 0.000 0.507 224 P HA 0.034 nan 4.420 nan 0.000 0.267 224 P C 0.999 178.478 177.300 0.300 0.000 1.200 224 P CA 0.348 63.557 63.100 0.181 0.000 0.772 224 P CB 0.671 32.454 31.700 0.139 0.000 0.855 225 S N 0.348 116.191 115.700 0.238 0.000 2.474 225 S HA -0.137 4.333 4.470 0.001 0.000 0.235 225 S C 1.639 176.440 174.600 0.334 0.000 0.997 225 S CA 1.069 59.435 58.200 0.276 0.000 0.949 225 S CB -1.173 62.117 63.200 0.150 0.000 0.766 225 S HN 0.537 nan 8.310 nan 0.000 0.517 226 S N 1.808 117.639 115.700 0.218 0.000 2.515 226 S HA 0.152 4.623 4.470 0.001 0.000 0.231 226 S C 1.429 176.089 174.600 0.101 0.000 0.987 226 S CA 0.311 58.597 58.200 0.143 0.000 0.936 226 S CB -0.783 62.473 63.200 0.094 0.000 0.766 226 S HN 0.599 nan 8.310 nan 0.000 0.528 227 L N -0.228 121.044 121.223 0.082 0.000 2.592 227 L HA 0.428 4.769 4.340 0.001 0.000 0.227 227 L C -0.419 176.193 176.870 -0.429 0.000 1.127 227 L CA -0.163 54.555 54.840 -0.203 0.000 0.884 227 L CB -0.295 41.543 42.059 -0.369 0.000 1.065 227 L HN 0.213 nan 8.230 nan 0.000 0.457 228 F N -1.401 118.564 119.950 0.024 0.000 2.579 228 F HA 0.366 4.894 4.527 0.002 0.000 0.324 228 F C 0.261 176.089 175.800 0.047 0.000 1.058 228 F CA -1.206 56.822 58.000 0.047 0.000 0.944 228 F CB 0.985 40.041 39.000 0.094 0.000 1.245 228 F HN -0.242 nan 8.300 nan 0.000 0.477 229 D N 2.642 123.174 120.400 0.221 0.000 2.441 229 D HA 0.265 4.906 4.640 0.001 0.000 0.221 229 D C -0.410 175.910 176.300 0.033 0.000 1.156 229 D CA 0.007 54.059 54.000 0.087 0.000 0.896 229 D CB 0.680 41.494 40.800 0.024 0.000 1.028 229 D HN 0.331 nan 8.370 nan 0.000 0.509 230 L N 5.078 126.331 121.223 0.050 0.000 2.462 230 L HA 0.215 4.556 4.340 0.001 0.000 0.283 230 L C 0.545 177.259 176.870 -0.260 0.000 1.166 230 L CA -0.179 54.659 54.840 -0.003 0.000 0.964 230 L CB -0.593 41.574 42.059 0.181 0.000 1.294 230 L HN 0.359 nan 8.230 nan 0.000 0.449 231 N N 1.748 119.923 118.700 -0.876 0.000 4.851 231 N HA -0.098 4.643 4.740 0.001 0.000 0.190 231 N C -0.251 174.800 175.510 -0.765 0.000 1.101 231 N CA -0.711 51.954 53.050 -0.642 0.000 0.958 231 N CB 0.215 38.571 38.487 -0.219 0.000 1.570 231 N HN 0.058 nan 8.380 nan 0.000 0.601 232 F N 1.189 120.854 119.950 -0.475 0.000 2.407 232 F HA 0.120 4.648 4.527 0.002 0.000 0.299 232 F C 2.443 178.191 175.800 -0.087 0.000 1.097 232 F CA 1.141 59.056 58.000 -0.142 0.000 1.422 232 F CB -0.091 38.983 39.000 0.123 0.000 1.067 232 F HN 0.561 nan 8.300 nan 0.000 0.539 233 Q N -0.303 119.437 119.800 -0.099 0.000 2.234 233 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 233 Q C 2.100 177.992 176.000 -0.181 0.000 0.980 233 Q CA 1.494 57.212 55.803 -0.141 0.000 0.869 233 Q CB -0.185 28.508 28.738 -0.075 0.000 0.912 233 Q HN 0.482 nan 8.270 nan 0.000 0.436 234 A N -1.682 121.030 122.820 -0.179 0.000 2.035 234 A HA 0.368 4.689 4.320 0.001 0.000 0.208 234 A C 1.397 178.918 177.584 -0.104 0.000 1.206 234 A CA 1.066 53.026 52.037 -0.129 0.000 0.773 234 A CB 0.405 19.347 19.000 -0.096 0.000 0.878 234 A HN 0.372 nan 8.150 nan 0.000 0.469 235 G N -1.754 106.985 108.800 -0.101 0.000 2.131 235 G HA2 -0.135 3.826 3.960 0.001 0.000 0.201 235 G HA3 -0.135 3.826 3.960 0.001 0.000 0.201 235 G C 0.290 175.460 174.900 0.451 0.000 1.000 235 G CA -0.234 44.977 45.100 0.185 0.000 0.680 235 G HN 0.890 nan 8.290 nan 0.000 0.514 236 F N -2.002 118.101 119.950 0.255 0.000 3.067 236 F HA -0.208 4.320 4.527 0.002 0.000 0.279 236 F C 1.079 177.051 175.800 0.287 0.000 0.945 236 F CA 1.075 59.227 58.000 0.254 0.000 0.948 236 F CB -1.693 37.456 39.000 0.249 0.000 0.898 236 F HN 0.416 nan 8.300 nan 0.000 0.746 237 L N -0.433 121.001 121.223 0.352 0.000 2.358 237 L HA 0.515 4.856 4.340 0.001 0.000 0.268 237 L C 0.858 177.905 176.870 0.295 0.000 1.032 237 L CA -1.196 53.848 54.840 0.341 0.000 0.805 237 L CB 1.088 43.260 42.059 0.188 0.000 1.253 237 L HN 0.107 nan 8.230 nan 0.000 0.452 238 M N 1.221 120.907 119.600 0.142 0.000 2.250 238 M HA -0.010 4.471 4.480 0.001 0.000 0.337 238 M C 0.015 176.242 176.300 -0.122 0.000 1.161 238 M CA 0.314 55.471 55.300 -0.238 0.000 1.088 238 M CB 0.346 32.762 32.600 -0.307 0.000 1.639 238 M HN 0.355 nan 8.290 nan 0.000 0.447 239 K N 3.367 123.669 120.400 -0.163 0.000 2.451 239 K HA -0.024 4.297 4.320 0.001 0.000 0.280 239 K C 0.975 177.530 176.600 -0.076 0.000 1.020 239 K CA 0.007 56.245 56.287 -0.082 0.000 1.008 239 K CB 0.671 33.126 32.500 -0.075 0.000 0.917 239 K HN 0.478 nan 8.250 nan 0.000 0.478 240 K N 3.048 123.421 120.400 -0.045 0.000 2.077 240 K HA -0.278 4.042 4.320 0.001 0.000 0.213 240 K C 1.532 178.106 176.600 -0.042 0.000 1.051 240 K CA 1.993 58.257 56.287 -0.038 0.000 0.929 240 K CB -0.101 32.383 32.500 -0.026 0.000 0.715 240 K HN 0.745 nan 8.250 nan 0.000 0.451 241 E N 1.387 121.562 120.200 -0.041 0.000 2.058 241 E HA -0.157 4.193 4.350 0.001 0.000 0.194 241 E C 2.194 178.765 176.600 -0.049 0.000 0.997 241 E CA 1.557 57.935 56.400 -0.037 0.000 0.801 241 E CB -0.839 28.843 29.700 -0.031 0.000 0.746 241 E HN 0.125 nan 8.360 nan 0.000 0.450 242 V N 2.186 122.057 119.914 -0.072 0.000 2.407 242 V HA -0.264 3.857 4.120 0.001 0.000 0.248 242 V C 2.687 178.728 176.094 -0.088 0.000 1.055 242 V CA 2.090 64.335 62.300 -0.092 0.000 1.049 242 V CB -0.776 30.953 31.823 -0.157 0.000 0.662 242 V HN 0.232 nan 8.190 nan 0.000 0.455 243 Q N -0.060 119.688 119.800 -0.086 0.000 2.030 243 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 243 Q C 2.108 178.081 176.000 -0.045 0.000 0.986 243 Q CA 1.834 57.597 55.803 -0.067 0.000 0.843 243 Q CB -0.465 28.241 28.738 -0.053 0.000 0.904 243 Q HN 0.610 nan 8.270 nan 0.000 0.420 244 D N 0.902 121.279 120.400 -0.037 0.000 2.104 244 D HA -0.181 4.460 4.640 0.001 0.000 0.194 244 D C 1.768 178.052 176.300 -0.026 0.000 0.994 244 D CA 0.961 54.944 54.000 -0.028 0.000 0.830 244 D CB -0.289 40.497 40.800 -0.024 0.000 0.959 244 D HN 0.252 nan 8.370 nan 0.000 0.452 245 E N 0.737 120.919 120.200 -0.029 0.000 2.401 245 E HA -0.173 4.178 4.350 0.001 0.000 0.199 245 E C 1.153 177.740 176.600 -0.022 0.000 1.023 245 E CA 0.718 57.103 56.400 -0.024 0.000 0.859 245 E CB 0.233 29.919 29.700 -0.024 0.000 0.780 245 E HN 0.282 nan 8.360 nan 0.000 0.523 246 E N 0.006 120.189 120.200 -0.028 0.000 2.415 246 E HA 0.006 4.357 4.350 0.001 0.000 0.197 246 E C 1.732 178.321 176.600 -0.019 0.000 1.007 246 E CA 0.030 56.417 56.400 -0.022 0.000 0.890 246 E CB 0.144 29.826 29.700 -0.030 0.000 0.891 246 E HN 0.263 nan 8.360 nan 0.000 0.496 247 K N 1.618 122.005 120.400 -0.021 0.000 2.160 247 K HA -0.115 4.206 4.320 0.001 0.000 0.206 247 K C 1.294 177.880 176.600 -0.023 0.000 1.047 247 K CA 1.275 57.549 56.287 -0.021 0.000 0.930 247 K CB -0.273 32.215 32.500 -0.019 0.000 0.720 247 K HN 0.234 nan 8.250 nan 0.000 0.450 248 N N 1.110 119.797 118.700 -0.022 0.000 2.389 248 N HA 0.045 4.786 4.740 0.001 0.000 0.237 248 N C -0.508 174.986 175.510 -0.026 0.000 1.148 248 N CA -0.009 53.026 53.050 -0.024 0.000 0.854 248 N CB 0.357 38.833 38.487 -0.019 0.000 1.115 248 N HN -0.108 nan 8.380 nan 0.000 0.492 249 K N 0.756 121.139 120.400 -0.028 0.000 2.259 249 K HA 0.260 4.581 4.320 0.001 0.000 0.249 249 K C 0.681 177.237 176.600 -0.074 0.000 0.942 249 K CA -0.731 55.541 56.287 -0.026 0.000 0.816 249 K CB 2.578 35.081 32.500 0.006 0.000 1.155 249 K HN -0.157 nan 8.250 nan 0.000 0.428 250 K N 1.194 121.512 120.400 -0.136 0.000 2.076 250 K HA 0.123 4.444 4.320 0.001 0.000 0.204 250 K C -0.296 176.021 176.600 -0.472 0.000 1.051 250 K CA 1.077 57.145 56.287 -0.364 0.000 0.949 250 K CB 0.202 32.360 32.500 -0.570 0.000 0.726 250 K HN 0.374 nan 8.250 nan 0.000 0.443 251 F N -0.234 119.713 119.950 -0.006 0.000 2.497 251 F HA 0.418 4.946 4.527 0.002 0.000 0.331 251 F C 1.101 176.907 175.800 0.011 0.000 1.060 251 F CA -0.907 57.094 58.000 0.001 0.000 0.989 251 F CB 0.976 39.969 39.000 -0.012 0.000 1.245 251 F HN -0.042 nan 8.300 nan 0.000 0.486 252 G N 0.314 109.264 108.800 0.250 0.000 2.535 252 G HA2 0.377 4.338 3.960 0.001 0.000 0.282 252 G HA3 0.377 4.338 3.960 0.001 0.000 0.282 252 G C 0.609 175.605 174.900 0.161 0.000 1.350 252 G CA -0.602 44.597 45.100 0.166 0.000 1.039 252 G HN 0.647 nan 8.290 nan 0.000 0.509 253 L N -0.467 120.861 121.223 0.175 0.000 2.102 253 L HA 0.174 4.515 4.340 0.001 0.000 0.202 253 L C 1.461 178.510 176.870 0.299 0.000 1.076 253 L CA 1.240 56.229 54.840 0.248 0.000 0.761 253 L CB -0.422 41.810 42.059 0.288 0.000 0.921 253 L HN 0.648 nan 8.230 nan 0.000 0.444 254 S N -3.273 112.568 115.700 0.234 0.000 2.790 254 S HA 0.284 4.755 4.470 0.001 0.000 0.292 254 S C 0.492 175.038 174.600 -0.091 0.000 1.197 254 S CA -0.634 57.642 58.200 0.127 0.000 0.851 254 S CB 1.586 64.933 63.200 0.244 0.000 1.217 254 S HN -0.231 nan 8.310 nan 0.000 0.526 255 V N 1.243 120.973 119.914 -0.306 0.000 2.332 255 V HA -0.028 4.093 4.120 0.001 0.000 0.248 255 V C 2.552 178.191 176.094 -0.757 0.000 1.055 255 V CA 2.645 64.659 62.300 -0.477 0.000 1.038 255 V CB -1.439 30.122 31.823 -0.437 0.000 0.651 255 V HN 1.039 nan 8.190 nan 0.000 0.450 256 G N -1.839 105.985 108.800 -1.627 0.000 2.494 256 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 256 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 256 G C 0.805 175.417 174.900 -0.480 0.000 1.140 256 G CA 0.059 44.475 45.100 -1.139 0.000 0.801 256 G HN 0.654 nan 8.290 nan 0.000 0.536 257 H N -0.353 118.607 119.070 -0.184 0.000 2.499 257 H HA 0.237 4.794 4.556 0.002 0.000 0.262 257 H C 1.330 176.614 175.328 -0.075 0.000 1.363 257 H CA -0.370 55.643 56.048 -0.059 0.000 1.072 257 H CB 0.063 29.901 29.762 0.125 0.000 1.602 257 H HN 0.651 nan 8.280 nan 0.000 0.526 258 H N -0.861 118.216 119.070 0.013 0.000 2.524 258 H HA 0.007 4.564 4.556 0.001 0.000 0.282 258 H C 1.243 176.603 175.328 0.054 0.000 1.016 258 H CA 0.579 56.639 56.048 0.019 0.000 1.270 258 H CB 0.098 29.841 29.762 -0.032 0.000 1.394 258 H HN 0.320 nan 8.280 nan 0.000 0.568 259 L N -0.362 120.691 121.223 -0.284 0.000 4.555 259 L HA -0.332 4.009 4.340 0.001 0.000 0.431 259 L C 1.597 178.443 176.870 -0.040 0.000 1.136 259 L CA 0.820 55.579 54.840 -0.135 0.000 0.972 259 L CB -1.520 40.527 42.059 -0.020 0.000 1.999 259 L HN 0.900 nan 8.230 nan 0.000 0.900 260 G N -1.452 107.402 108.800 0.091 0.000 2.194 260 G HA2 -0.256 3.705 3.960 0.001 0.000 0.236 260 G HA3 -0.256 3.705 3.960 0.001 0.000 0.236 260 G C 0.385 175.372 174.900 0.146 0.000 0.987 260 G CA 0.553 45.766 45.100 0.189 0.000 0.635 260 G HN 0.448 nan 8.290 nan 0.000 0.520 261 K N 0.492 120.969 120.400 0.128 0.000 2.632 261 K HA 0.706 5.027 4.320 0.001 0.000 0.267 261 K C 0.576 177.233 176.600 0.095 0.000 1.028 261 K CA -0.328 55.998 56.287 0.064 0.000 1.045 261 K CB 0.367 32.880 32.500 0.022 0.000 1.400 261 K HN 0.074 nan 8.250 nan 0.000 0.522 262 S N 0.483 116.219 115.700 0.060 0.000 2.564 262 S HA 0.190 4.661 4.470 0.001 0.000 0.278 262 S C 0.164 174.945 174.600 0.302 0.000 1.333 262 S CA -0.484 57.812 58.200 0.160 0.000 1.048 262 S CB 0.047 63.331 63.200 0.141 0.000 0.900 262 S HN 0.243 nan 8.310 nan 0.000 0.505 263 I N 4.406 125.098 120.570 0.204 0.000 2.371 263 I HA 0.227 4.397 4.170 0.001 0.000 0.290 263 I C -2.099 174.060 176.117 0.070 0.000 1.028 263 I CA -2.310 59.066 61.300 0.128 0.000 1.345 263 I CB 0.761 38.775 38.000 0.024 0.000 1.407 263 I HN 0.344 nan 8.210 nan 0.000 0.501 264 P HA -0.009 nan 4.420 nan 0.000 0.261 264 P C -0.126 177.080 177.300 -0.155 0.000 1.203 264 P CA -0.199 62.762 63.100 -0.232 0.000 0.767 264 P CB -0.118 31.472 31.700 -0.185 0.000 0.785 265 T N 0.226 114.666 114.554 -0.190 0.000 2.891 265 T HA -0.044 4.307 4.350 0.001 0.000 0.296 265 T C 0.292 174.949 174.700 -0.072 0.000 1.025 265 T CA -0.309 61.731 62.100 -0.099 0.000 1.149 265 T CB -0.343 68.467 68.868 -0.096 0.000 1.007 265 T HN 0.486 nan 8.240 nan 0.000 0.528 266 D N 1.246 121.631 120.400 -0.026 0.000 2.708 266 D HA -0.198 4.443 4.640 0.001 0.000 0.236 266 D C 0.786 177.078 176.300 -0.013 0.000 1.146 266 D CA 1.118 55.116 54.000 -0.004 0.000 0.662 266 D CB -1.581 39.217 40.800 -0.004 0.000 1.059 266 D HN 0.905 nan 8.370 nan 0.000 0.428 267 N N 0.057 118.749 118.700 -0.013 0.000 2.244 267 N HA -0.165 4.576 4.740 0.001 0.000 0.183 267 N C 1.160 176.661 175.510 -0.014 0.000 1.016 267 N CA 1.189 54.229 53.050 -0.017 0.000 0.866 267 N CB 0.233 38.721 38.487 0.001 0.000 0.980 267 N HN 0.128 nan 8.380 nan 0.000 0.430 268 Q N -0.624 119.201 119.800 0.041 0.000 2.198 268 Q HA 0.296 4.637 4.340 0.001 0.000 0.209 268 Q C 0.669 176.708 176.000 0.065 0.000 0.848 268 Q CA 0.066 55.914 55.803 0.075 0.000 0.974 268 Q CB 0.874 29.726 28.738 0.189 0.000 1.115 268 Q HN 0.558 nan 8.270 nan 0.000 0.494 269 I N -1.198 119.397 120.570 0.041 0.000 4.607 269 I HA 0.114 4.285 4.170 0.001 0.000 0.324 269 I C 0.044 176.179 176.117 0.029 0.000 1.279 269 I CA 0.177 61.503 61.300 0.043 0.000 1.286 269 I CB 0.815 38.849 38.000 0.055 0.000 1.265 269 I HN -0.235 nan 8.210 nan 0.000 0.446 270 K N 1.943 122.351 120.400 0.012 0.000 2.378 270 K HA 0.668 4.989 4.320 0.001 0.000 0.252 270 K C -0.687 175.909 176.600 -0.006 0.000 0.931 270 K CA -0.404 55.886 56.287 0.005 0.000 0.794 270 K CB 2.473 34.971 32.500 -0.004 0.000 1.181 270 K HN -0.014 nan 8.250 nan 0.000 0.425 271 A N 2.558 125.380 122.820 0.004 0.000 2.313 271 A HA 0.335 4.656 4.320 0.001 0.000 0.261 271 A C 0.454 178.035 177.584 -0.004 0.000 1.090 271 A CA -0.242 51.798 52.037 0.006 0.000 0.807 271 A CB 0.314 19.326 19.000 0.020 0.000 1.055 271 A HN 0.719 nan 8.150 nan 0.000 0.492 272 R N 0.024 120.529 120.500 0.007 0.000 2.811 272 R HA 0.117 4.458 4.340 0.001 0.000 0.265 272 R C 0.203 176.492 176.300 -0.019 0.000 1.026 272 R CA 0.409 56.500 56.100 -0.015 0.000 1.142 272 R CB 0.343 30.652 30.300 0.015 0.000 1.027 272 R HN 0.751 nan 8.270 nan 0.000 0.465 273 K N 0.000 120.377 120.400 -0.039 0.000 2.780 273 K HA 0.000 4.321 4.320 0.001 0.000 0.191 273 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 273 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543