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 2gi7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGPLPKPSLQ ALPSSLVPLE KPVTLRcQGP PGVDLYRLEK LSSSRYQDQA DATA SEQUENCE VLFIPAMKRS LAGRYRcSYQ NGSLWSLPSD QLELVATGVF AKPSLSAQPG DATA SEQUENCE PAVSSGGDVT LQcQTRYGFD QFALYKEGDP APYKNPERWY RASFPIITVT DATA SEQUENCE AAHSGTYRcY SFSSRDPYLW SAPSDPLELV VT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 G N 1.417 110.216 108.800 -0.001 0.000 2.588 3 G HA2 0.693 4.655 3.960 0.003 0.000 0.278 3 G HA3 0.693 4.655 3.960 0.003 0.000 0.278 3 G C -2.398 172.501 174.900 -0.001 0.000 1.307 3 G CA -1.397 43.703 45.100 0.001 0.000 1.016 3 G HN 0.678 nan 8.290 nan 0.000 0.503 4 P HA 0.297 nan 4.420 nan 0.000 0.276 4 P C -0.409 176.882 177.300 -0.015 0.000 1.244 4 P CA -0.352 62.743 63.100 -0.007 0.000 0.801 4 P CB 1.218 32.917 31.700 -0.002 0.000 1.006 5 L N 1.982 123.178 121.223 -0.046 0.000 2.399 5 L HA 0.416 4.757 4.340 0.003 0.000 0.265 5 L C -1.812 175.066 176.870 0.013 0.000 1.089 5 L CA -2.414 52.419 54.840 -0.011 0.000 0.802 5 L CB 0.589 42.637 42.059 -0.018 0.000 1.180 5 L HN 0.282 nan 8.230 nan 0.000 0.454 6 P HA 0.005 nan 4.420 nan 0.000 0.268 6 P C -1.238 176.166 177.300 0.173 0.000 1.208 6 P CA -0.309 62.860 63.100 0.116 0.000 0.777 6 P CB 0.337 32.109 31.700 0.121 0.000 0.875 7 K N 3.485 123.961 120.400 0.127 0.000 2.295 7 K HA 0.351 4.672 4.320 0.003 0.000 0.270 7 K C -2.211 174.540 176.600 0.252 0.000 1.011 7 K CA -1.616 54.763 56.287 0.154 0.000 0.953 7 K CB -0.170 32.379 32.500 0.082 0.000 0.956 7 K HN 0.304 nan 8.250 nan 0.000 0.477 8 P HA 0.042 nan 4.420 nan 0.000 0.279 8 P C -0.815 176.577 177.300 0.154 0.000 1.276 8 P CA -0.613 62.658 63.100 0.285 0.000 0.801 8 P CB 1.156 33.118 31.700 0.436 0.000 1.127 9 S N -0.046 115.714 115.700 0.100 0.000 2.654 9 S HA 0.613 5.085 4.470 0.003 0.000 0.283 9 S C -0.508 174.111 174.600 0.031 0.000 1.180 9 S CA -0.636 57.592 58.200 0.048 0.000 1.021 9 S CB 0.749 63.961 63.200 0.019 0.000 1.018 9 S HN 0.406 nan 8.310 nan 0.000 0.532 10 L N 1.641 122.866 121.223 0.003 0.000 2.504 10 L HA 0.495 4.836 4.340 0.003 0.000 0.265 10 L C -1.179 175.657 176.870 -0.057 0.000 0.975 10 L CA -0.083 54.743 54.840 -0.024 0.000 0.864 10 L CB 1.355 43.412 42.059 -0.005 0.000 1.212 10 L HN 0.938 nan 8.230 nan 0.000 0.416 11 Q N 3.283 123.037 119.800 -0.077 0.000 2.394 11 Q HA 0.900 5.241 4.340 0.003 0.000 0.273 11 Q C -0.962 174.966 176.000 -0.120 0.000 1.089 11 Q CA -0.934 54.814 55.803 -0.093 0.000 0.812 11 Q CB 2.544 31.240 28.738 -0.070 0.000 1.353 11 Q HN 0.770 nan 8.270 nan 0.000 0.438 12 A N 2.449 125.185 122.820 -0.141 0.000 2.312 12 A HA 0.868 5.190 4.320 0.003 0.000 0.328 12 A C -1.013 176.498 177.584 -0.121 0.000 1.158 12 A CA -0.477 51.462 52.037 -0.162 0.000 0.821 12 A CB 0.746 19.617 19.000 -0.216 0.000 1.170 12 A HN 0.665 nan 8.150 nan 0.000 0.490 13 L N 2.517 123.678 121.223 -0.103 0.000 2.472 13 L HA 0.431 4.773 4.340 0.003 0.000 0.260 13 L C -1.621 175.219 176.870 -0.052 0.000 0.963 13 L CA -1.725 53.075 54.840 -0.066 0.000 0.829 13 L CB 3.127 45.160 42.059 -0.044 0.000 1.348 13 L HN 0.604 nan 8.230 nan 0.000 0.408 14 P HA -0.068 nan 4.420 nan 0.000 0.222 14 P C 0.304 177.575 177.300 -0.049 0.000 1.147 14 P CA 0.793 63.875 63.100 -0.030 0.000 0.790 14 P CB 0.701 32.396 31.700 -0.008 0.000 0.780 15 S N -1.564 114.087 115.700 -0.081 0.000 2.596 15 S HA 0.359 4.831 4.470 0.003 0.000 0.270 15 S C 0.801 175.293 174.600 -0.179 0.000 1.155 15 S CA -0.047 58.084 58.200 -0.114 0.000 0.827 15 S CB 1.020 64.165 63.200 -0.091 0.000 1.130 15 S HN 0.018 nan 8.310 nan 0.000 0.467 16 S N 1.696 117.258 115.700 -0.230 0.000 2.527 16 S HA 0.306 4.777 4.470 0.003 0.000 0.222 16 S C 0.400 174.779 174.600 -0.369 0.000 0.985 16 S CA -0.056 57.968 58.200 -0.294 0.000 0.921 16 S CB -0.531 62.485 63.200 -0.307 0.000 0.772 16 S HN 0.563 nan 8.310 nan 0.000 0.529 17 L N 2.917 123.924 121.223 -0.361 0.000 2.255 17 L HA 0.510 4.851 4.340 0.003 0.000 0.289 17 L C -1.152 175.566 176.870 -0.254 0.000 1.046 17 L CA -0.653 53.935 54.840 -0.421 0.000 0.816 17 L CB 1.455 43.251 42.059 -0.438 0.000 1.197 17 L HN 0.065 nan 8.230 nan 0.000 0.427 18 V N 4.864 124.628 119.914 -0.250 0.000 2.444 18 V HA 0.401 4.523 4.120 0.003 0.000 0.294 18 V C -2.142 173.883 176.094 -0.114 0.000 1.022 18 V CA -1.821 60.382 62.300 -0.162 0.000 0.850 18 V CB 1.747 33.461 31.823 -0.181 0.000 0.992 18 V HN 0.548 nan 8.190 nan 0.000 0.426 19 P HA 0.262 nan 4.420 nan 0.000 0.275 19 P C -0.126 177.152 177.300 -0.036 0.000 1.227 19 P CA -0.307 62.790 63.100 -0.005 0.000 0.781 19 P CB 1.035 32.763 31.700 0.046 0.000 0.906 20 L N 2.906 124.107 121.223 -0.038 0.000 2.554 20 L HA -0.155 4.187 4.340 0.003 0.000 0.293 20 L C 1.368 178.214 176.870 -0.039 0.000 1.252 20 L CA 0.893 55.702 54.840 -0.052 0.000 0.862 20 L CB -0.548 41.481 42.059 -0.051 0.000 1.113 20 L HN 0.496 nan 8.230 nan 0.000 0.510 21 E N -0.553 119.617 120.200 -0.051 0.000 4.174 21 E HA -0.173 4.178 4.350 0.003 0.000 0.374 21 E C -0.359 176.214 176.600 -0.045 0.000 0.582 21 E CA 1.363 57.739 56.400 -0.040 0.000 1.359 21 E CB -0.574 29.115 29.700 -0.018 0.000 1.820 21 E HN 0.425 nan 8.360 nan 0.000 0.388 22 K N 0.670 121.038 120.400 -0.053 0.000 2.098 22 K HA 0.435 4.757 4.320 0.003 0.000 0.257 22 K C -2.283 174.255 176.600 -0.103 0.000 0.999 22 K CA -1.772 54.483 56.287 -0.054 0.000 0.924 22 K CB 0.393 32.871 32.500 -0.037 0.000 1.028 22 K HN 0.056 nan 8.250 nan 0.000 0.466 23 P HA 0.320 nan 4.420 nan 0.000 0.284 23 P C -0.947 176.247 177.300 -0.177 0.000 1.258 23 P CA -0.563 62.427 63.100 -0.183 0.000 0.824 23 P CB 1.562 33.216 31.700 -0.076 0.000 1.038 24 V N 0.899 120.644 119.914 -0.281 0.000 2.924 24 V HA 0.499 4.621 4.120 0.003 0.000 0.300 24 V C -1.329 174.622 176.094 -0.237 0.000 1.227 24 V CA -0.250 61.919 62.300 -0.217 0.000 0.954 24 V CB 2.215 33.898 31.823 -0.234 0.000 1.055 24 V HN 0.788 nan 8.190 nan 0.000 0.429 25 T N 7.391 121.880 114.554 -0.109 0.000 2.812 25 T HA 0.654 5.005 4.350 0.003 0.000 0.282 25 T C -0.851 173.785 174.700 -0.106 0.000 0.990 25 T CA -0.488 61.589 62.100 -0.040 0.000 0.960 25 T CB 0.768 69.719 68.868 0.139 0.000 0.948 25 T HN 0.668 nan 8.240 nan 0.000 0.438 26 L N 4.296 125.430 121.223 -0.149 0.000 2.307 26 L HA 0.686 5.027 4.340 0.003 0.000 0.282 26 L C 0.269 177.065 176.870 -0.124 0.000 1.051 26 L CA -1.029 53.702 54.840 -0.181 0.000 0.804 26 L CB 1.418 43.307 42.059 -0.285 0.000 1.197 26 L HN 0.582 nan 8.230 nan 0.000 0.431 27 R N 1.758 122.185 120.500 -0.121 0.000 2.532 27 R HA 0.424 4.765 4.340 0.003 0.000 0.297 27 R C -1.366 174.855 176.300 -0.132 0.000 0.984 27 R CA -0.285 55.739 56.100 -0.127 0.000 0.884 27 R CB 1.646 31.880 30.300 -0.109 0.000 1.182 27 R HN 0.748 nan 8.270 nan 0.000 0.442 28 c N 3.612 122.096 118.600 -0.194 0.000 2.350 28 c HA 0.658 5.230 4.570 0.003 0.000 0.348 28 c C -0.949 172.988 174.090 -0.256 0.000 1.260 28 c CA -0.062 56.170 56.329 -0.161 0.000 1.966 28 c CB 0.911 43.340 42.510 -0.134 0.000 2.380 28 c HN 0.889 nan 8.230 nan 0.000 0.535 29 Q N 2.872 122.649 119.800 -0.039 0.000 2.275 29 Q HA 0.607 4.948 4.340 0.003 0.000 0.258 29 Q C -0.419 175.635 176.000 0.090 0.000 0.960 29 Q CA 0.064 55.869 55.803 0.003 0.000 0.801 29 Q CB 1.478 30.192 28.738 -0.039 0.000 1.302 29 Q HN 1.031 nan 8.270 nan 0.000 0.433 30 G N 2.671 111.521 108.800 0.083 0.000 3.016 30 G HA2 0.752 4.714 3.960 0.003 0.000 0.270 30 G HA3 0.752 4.714 3.960 0.003 0.000 0.270 30 G C -2.429 172.316 174.900 -0.259 0.000 1.352 30 G CA -1.460 43.497 45.100 -0.239 0.000 1.060 30 G HN 0.599 nan 8.290 nan 0.000 0.538 31 P HA 0.147 nan 4.420 nan 0.000 0.270 31 P C -2.466 174.730 177.300 -0.174 0.000 1.221 31 P CA -0.526 62.467 63.100 -0.178 0.000 0.788 31 P CB -0.194 31.429 31.700 -0.127 0.000 0.904 32 P HA 0.063 nan 4.420 nan 0.000 0.271 32 P C 0.705 177.952 177.300 -0.088 0.000 1.216 32 P CA 0.682 63.737 63.100 -0.074 0.000 0.776 32 P CB 0.058 31.730 31.700 -0.046 0.000 0.881 33 G N 1.307 110.060 108.800 -0.079 0.000 2.149 33 G HA2 -0.162 3.800 3.960 0.003 0.000 0.235 33 G HA3 -0.162 3.800 3.960 0.003 0.000 0.235 33 G C 0.033 174.863 174.900 -0.117 0.000 1.018 33 G CA -0.036 45.016 45.100 -0.080 0.000 0.728 33 G HN 0.732 nan 8.290 nan 0.000 0.508 34 V N -2.759 117.039 119.914 -0.194 0.000 3.003 34 V HA 0.632 4.753 4.120 0.003 0.000 0.305 34 V C 1.192 177.165 176.094 -0.202 0.000 1.078 34 V CA 0.438 62.590 62.300 -0.247 0.000 1.083 34 V CB 1.312 32.834 31.823 -0.502 0.000 1.039 34 V HN 0.054 nan 8.190 nan 0.000 0.481 35 D N 1.403 121.695 120.400 -0.181 0.000 2.120 35 D HA 0.152 4.794 4.640 0.003 0.000 0.202 35 D C 0.313 176.526 176.300 -0.145 0.000 0.972 35 D CA 1.420 55.332 54.000 -0.145 0.000 0.837 35 D CB 0.235 40.947 40.800 -0.145 0.000 0.989 35 D HN 0.538 nan 8.370 nan 0.000 0.469 36 L N -0.753 120.342 121.223 -0.212 0.000 2.409 36 L HA 0.414 4.756 4.340 0.003 0.000 0.262 36 L C -1.876 174.894 176.870 -0.165 0.000 0.992 36 L CA -0.816 53.942 54.840 -0.136 0.000 0.817 36 L CB 2.192 44.173 42.059 -0.131 0.000 1.350 36 L HN -0.234 nan 8.230 nan 0.000 0.411 37 Y N 2.579 122.923 120.300 0.074 0.000 2.429 37 Y HA 0.713 5.265 4.550 0.003 0.000 0.342 37 Y C -0.412 175.583 175.900 0.158 0.000 1.004 37 Y CA -0.475 57.706 58.100 0.135 0.000 1.075 37 Y CB 1.953 40.472 38.460 0.098 0.000 1.214 37 Y HN 0.542 nan 8.280 nan 0.000 0.455 38 R N 3.950 124.681 120.500 0.385 0.000 2.502 38 R HA 0.480 4.821 4.340 0.003 0.000 0.298 38 R C -2.266 174.156 176.300 0.203 0.000 1.018 38 R CA -0.585 55.660 56.100 0.242 0.000 0.899 38 R CB 0.934 31.319 30.300 0.141 0.000 1.181 38 R HN 0.638 nan 8.270 nan 0.000 0.444 39 L N 5.382 126.729 121.223 0.207 0.000 2.305 39 L HA 0.499 4.841 4.340 0.003 0.000 0.284 39 L C -0.831 176.159 176.870 0.200 0.000 1.013 39 L CA -0.194 54.754 54.840 0.179 0.000 0.819 39 L CB 1.389 43.539 42.059 0.150 0.000 1.227 39 L HN 0.890 nan 8.230 nan 0.000 0.417 40 E N 4.041 124.329 120.200 0.146 0.000 2.320 40 E HA 0.517 4.869 4.350 0.003 0.000 0.264 40 E C -1.474 175.104 176.600 -0.036 0.000 0.923 40 E CA -1.060 55.398 56.400 0.098 0.000 0.796 40 E CB 2.537 32.273 29.700 0.060 0.000 1.262 40 E HN 0.437 nan 8.360 nan 0.000 0.428 41 K N 1.780 122.065 120.400 -0.192 0.000 2.274 41 K HA 0.205 4.527 4.320 0.003 0.000 0.262 41 K C 0.031 176.444 176.600 -0.311 0.000 0.961 41 K CA -0.643 55.318 56.287 -0.544 0.000 0.833 41 K CB 0.912 33.013 32.500 -0.665 0.000 1.102 41 K HN 0.512 nan 8.250 nan 0.000 0.436 42 L N 2.841 123.886 121.223 -0.296 0.000 2.191 42 L HA -0.165 4.176 4.340 0.003 0.000 0.212 42 L C 2.233 179.016 176.870 -0.145 0.000 1.103 42 L CA 1.692 56.427 54.840 -0.175 0.000 0.769 42 L CB -0.719 41.254 42.059 -0.144 0.000 0.908 42 L HN 0.844 nan 8.230 nan 0.000 0.438 43 S N -1.673 113.920 115.700 -0.179 0.000 2.402 43 S HA -0.135 4.337 4.470 0.003 0.000 0.229 43 S C 1.904 176.446 174.600 -0.097 0.000 1.021 43 S CA 1.181 59.308 58.200 -0.121 0.000 0.974 43 S CB -0.446 62.678 63.200 -0.127 0.000 0.800 43 S HN 0.514 nan 8.310 nan 0.000 0.484 44 S N -0.660 114.972 115.700 -0.114 0.000 2.526 44 S HA 0.333 4.805 4.470 0.003 0.000 0.220 44 S C 0.983 175.544 174.600 -0.065 0.000 1.017 44 S CA 0.657 58.808 58.200 -0.082 0.000 0.930 44 S CB -0.082 63.067 63.200 -0.085 0.000 0.856 44 S HN 0.791 nan 8.310 nan 0.000 0.497 45 S N 0.564 116.222 115.700 -0.070 0.000 3.011 45 S HA -0.263 4.208 4.470 0.003 0.000 0.278 45 S C 0.335 174.946 174.600 0.019 0.000 1.300 45 S CA 1.001 59.183 58.200 -0.031 0.000 1.248 45 S CB -1.547 61.639 63.200 -0.023 0.000 1.517 45 S HN 0.888 nan 8.310 nan 0.000 0.685 46 R N 0.713 121.199 120.500 -0.023 0.000 2.490 46 R HA 0.527 4.869 4.340 0.003 0.000 0.280 46 R C 0.127 176.443 176.300 0.026 0.000 1.077 46 R CA 0.196 56.267 56.100 -0.048 0.000 1.065 46 R CB 0.325 30.574 30.300 -0.085 0.000 1.003 46 R HN 0.488 nan 8.270 nan 0.000 0.470 47 Y N -0.164 120.130 120.300 -0.010 0.000 2.705 47 Y HA 0.440 4.991 4.550 0.003 0.000 0.332 47 Y C -1.639 174.284 175.900 0.038 0.000 1.157 47 Y CA -1.253 56.856 58.100 0.016 0.000 1.091 47 Y CB 1.083 39.555 38.460 0.020 0.000 1.301 47 Y HN 0.617 nan 8.280 nan 0.000 0.488 48 Q N -0.151 119.878 119.800 0.382 0.000 2.345 48 Q HA 0.391 4.732 4.340 0.003 0.000 0.275 48 Q C -1.799 174.426 176.000 0.375 0.000 1.063 48 Q CA -0.838 55.120 55.803 0.258 0.000 0.819 48 Q CB 2.477 31.297 28.738 0.137 0.000 1.356 48 Q HN 0.636 nan 8.270 nan 0.000 0.418 49 D N 2.585 123.180 120.400 0.325 0.000 3.134 49 D HA 0.161 4.802 4.640 0.003 0.000 0.248 49 D C -0.786 175.642 176.300 0.214 0.000 1.273 49 D CA 0.442 54.611 54.000 0.281 0.000 0.904 49 D CB 0.348 41.305 40.800 0.261 0.000 1.089 49 D HN 0.449 nan 8.370 nan 0.000 0.478 50 Q N -0.862 119.053 119.800 0.192 0.000 2.416 50 Q HA 0.589 4.931 4.340 0.003 0.000 0.281 50 Q C 0.217 176.256 176.000 0.066 0.000 1.067 50 Q CA -0.824 55.059 55.803 0.135 0.000 0.809 50 Q CB 1.937 30.724 28.738 0.080 0.000 1.418 50 Q HN 0.012 nan 8.270 nan 0.000 0.411 51 A N 0.749 123.508 122.820 -0.101 0.000 2.067 51 A HA 0.168 4.490 4.320 0.003 0.000 0.217 51 A C 0.482 177.949 177.584 -0.194 0.000 1.156 51 A CA 0.743 52.572 52.037 -0.348 0.000 0.683 51 A CB 0.453 18.893 19.000 -0.934 0.000 0.808 51 A HN 0.335 nan 8.150 nan 0.000 0.455 52 V N 0.568 120.417 119.914 -0.108 0.000 2.459 52 V HA 0.509 4.631 4.120 0.003 0.000 0.295 52 V C -0.829 175.259 176.094 -0.011 0.000 1.029 52 V CA -0.647 61.613 62.300 -0.066 0.000 0.874 52 V CB 1.468 33.257 31.823 -0.056 0.000 0.985 52 V HN 0.364 nan 8.190 nan 0.000 0.438 53 L N 5.608 126.822 121.223 -0.014 0.000 2.349 53 L HA 0.673 5.015 4.340 0.003 0.000 0.278 53 L C -1.213 175.678 176.870 0.035 0.000 0.996 53 L CA -0.312 54.532 54.840 0.005 0.000 0.825 53 L CB 1.339 43.372 42.059 -0.043 0.000 1.243 53 L HN 0.552 nan 8.230 nan 0.000 0.412 54 F N 6.282 126.189 119.950 -0.073 0.000 2.436 54 F HA 0.667 5.195 4.527 0.002 0.000 0.340 54 F C -0.736 175.023 175.800 -0.069 0.000 1.113 54 F CA -0.819 57.136 58.000 -0.075 0.000 1.022 54 F CB 1.091 40.057 39.000 -0.057 0.000 1.128 54 F HN 0.378 nan 8.300 nan 0.000 0.466 55 I N 9.615 129.633 120.570 -0.920 0.000 2.405 55 I HA 0.247 4.419 4.170 0.003 0.000 0.280 55 I C -1.612 173.853 176.117 -1.088 0.000 1.027 55 I CA -1.860 59.003 61.300 -0.728 0.000 1.161 55 I CB 1.718 39.466 38.000 -0.420 0.000 1.300 55 I HN 0.495 nan 8.210 nan 0.000 0.463 56 P HA -0.125 nan 4.420 nan 0.000 0.215 56 P C 0.351 177.497 177.300 -0.258 0.000 1.153 56 P CA 1.060 63.866 63.100 -0.490 0.000 0.853 56 P CB 0.534 32.237 31.700 0.006 0.000 0.788 57 A N -0.320 122.374 122.820 -0.211 0.000 2.411 57 A HA 0.575 4.897 4.320 0.003 0.000 0.285 57 A C -0.313 177.183 177.584 -0.146 0.000 1.129 57 A CA -0.693 51.262 52.037 -0.137 0.000 0.736 57 A CB 0.490 19.445 19.000 -0.075 0.000 1.186 57 A HN -0.014 nan 8.150 nan 0.000 0.445 58 M N 2.655 122.166 119.600 -0.148 0.000 2.284 58 M HA 0.199 4.681 4.480 0.003 0.000 0.351 58 M C -0.162 176.074 176.300 -0.105 0.000 1.443 58 M CA 1.148 56.363 55.300 -0.141 0.000 1.031 58 M CB -0.514 32.002 32.600 -0.141 0.000 1.893 58 M HN 0.571 nan 8.290 nan 0.000 0.456 59 K N 4.142 124.483 120.400 -0.097 0.000 2.267 59 K HA 0.434 4.756 4.320 0.003 0.000 0.246 59 K C 0.710 177.265 176.600 -0.074 0.000 0.954 59 K CA -0.886 55.356 56.287 -0.076 0.000 0.824 59 K CB 1.644 34.108 32.500 -0.061 0.000 1.167 59 K HN 0.603 nan 8.250 nan 0.000 0.431 60 R N 0.200 120.658 120.500 -0.071 0.000 2.096 60 R HA -0.172 4.169 4.340 0.003 0.000 0.240 60 R C 2.029 178.299 176.300 -0.049 0.000 1.139 60 R CA 2.205 58.262 56.100 -0.071 0.000 0.952 60 R CB -0.433 29.824 30.300 -0.072 0.000 0.854 60 R HN 0.687 nan 8.270 nan 0.000 0.436 61 S N 0.714 116.390 115.700 -0.040 0.000 2.507 61 S HA -0.011 4.461 4.470 0.003 0.000 0.235 61 S C 1.744 176.326 174.600 -0.029 0.000 0.988 61 S CA 0.755 58.936 58.200 -0.032 0.000 0.944 61 S CB -0.160 63.022 63.200 -0.029 0.000 0.762 61 S HN 0.246 nan 8.310 nan 0.000 0.526 62 L N 0.725 121.933 121.223 -0.026 0.000 2.567 62 L HA 0.375 4.716 4.340 0.003 0.000 0.225 62 L C 1.403 178.297 176.870 0.039 0.000 1.119 62 L CA -0.031 54.816 54.840 0.012 0.000 0.871 62 L CB -0.470 41.576 42.059 -0.023 0.000 1.036 62 L HN 0.365 nan 8.230 nan 0.000 0.459 63 A N -0.026 122.782 122.820 -0.020 0.000 2.313 63 A HA 0.646 4.968 4.320 0.003 0.000 0.261 63 A C 0.624 178.174 177.584 -0.055 0.000 1.090 63 A CA 0.595 52.606 52.037 -0.043 0.000 0.807 63 A CB 0.408 19.376 19.000 -0.054 0.000 1.055 63 A HN 0.318 nan 8.150 nan 0.000 0.492 64 G N -0.103 108.572 108.800 -0.207 0.000 2.331 64 G HA2 0.172 4.134 3.960 0.003 0.000 0.402 64 G HA3 0.172 4.134 3.960 0.003 0.000 0.402 64 G C -0.865 173.666 174.900 -0.614 0.000 1.275 64 G CA -0.835 43.988 45.100 -0.462 0.000 1.003 64 G HN 0.849 nan 8.290 nan 0.000 0.500 65 R N -0.543 119.612 120.500 -0.575 0.000 2.357 65 R HA 0.615 4.956 4.340 0.003 0.000 0.296 65 R C -1.097 175.005 176.300 -0.331 0.000 1.052 65 R CA -0.230 55.639 56.100 -0.385 0.000 0.988 65 R CB 0.887 31.017 30.300 -0.282 0.000 1.025 65 R HN 0.471 nan 8.270 nan 0.000 0.469 66 Y N 0.567 120.744 120.300 -0.205 0.000 2.536 66 Y HA 0.541 5.093 4.550 0.003 0.000 0.347 66 Y C 0.138 175.980 175.900 -0.096 0.000 1.000 66 Y CA -0.930 57.091 58.100 -0.132 0.000 1.051 66 Y CB 2.135 40.518 38.460 -0.129 0.000 1.259 66 Y HN 0.430 nan 8.280 nan 0.000 0.468 67 R N 1.058 121.610 120.500 0.087 0.000 2.710 67 R HA 0.859 5.201 4.340 0.003 0.000 0.270 67 R C -1.900 174.440 176.300 0.068 0.000 1.021 67 R CA -0.545 55.581 56.100 0.045 0.000 0.889 67 R CB 1.653 31.948 30.300 -0.008 0.000 1.243 67 R HN 0.961 nan 8.270 nan 0.000 0.464 68 c N -0.086 118.559 118.600 0.076 0.000 3.170 68 c HA 0.900 5.471 4.570 0.003 0.000 0.319 68 c C -1.038 173.144 174.090 0.153 0.000 1.260 68 c CA -0.585 55.819 56.329 0.124 0.000 1.374 68 c CB 1.629 44.235 42.510 0.160 0.000 1.739 68 c HN 0.738 nan 8.230 nan 0.000 0.479 69 S N 0.150 115.978 115.700 0.213 0.000 2.618 69 S HA 0.910 5.382 4.470 0.003 0.000 0.277 69 S C -1.499 173.346 174.600 0.408 0.000 1.138 69 S CA -0.475 57.872 58.200 0.246 0.000 0.844 69 S CB 1.596 64.887 63.200 0.151 0.000 1.127 69 S HN 1.199 nan 8.310 nan 0.000 0.474 70 Y N -0.212 120.220 120.300 0.220 0.000 2.536 70 Y HA 0.766 5.318 4.550 0.003 0.000 0.347 70 Y C -0.675 175.044 175.900 -0.301 0.000 1.000 70 Y CA -0.975 57.063 58.100 -0.104 0.000 1.051 70 Y CB 1.155 39.359 38.460 -0.427 0.000 1.259 70 Y HN 0.538 nan 8.280 nan 0.000 0.468 71 Q N 2.758 122.253 119.800 -0.508 0.000 2.341 71 Q HA 0.317 4.659 4.340 0.003 0.000 0.268 71 Q C -1.626 174.140 176.000 -0.391 0.000 1.013 71 Q CA -0.570 54.735 55.803 -0.831 0.000 0.798 71 Q CB 1.225 29.118 28.738 -1.408 0.000 1.253 71 Q HN 0.927 nan 8.270 nan 0.000 0.457 72 N N 2.891 121.439 118.700 -0.253 0.000 2.417 72 N HA 0.430 5.172 4.740 0.003 0.000 0.274 72 N C 0.214 175.626 175.510 -0.162 0.000 0.987 72 N CA 0.735 53.701 53.050 -0.140 0.000 0.912 72 N CB 1.110 39.584 38.487 -0.021 0.000 1.177 72 N HN 0.898 nan 8.380 nan 0.000 0.490 73 G N 2.522 111.234 108.800 -0.146 0.000 2.543 73 G HA2 -0.343 3.618 3.960 0.003 0.000 0.286 73 G HA3 -0.343 3.618 3.960 0.003 0.000 0.286 73 G C 0.423 175.221 174.900 -0.171 0.000 1.153 73 G CA 0.599 45.624 45.100 -0.124 0.000 0.968 73 G HN 0.897 nan 8.290 nan 0.000 0.544 74 S N -0.249 115.355 115.700 -0.160 0.000 2.701 74 S HA 0.605 5.077 4.470 0.003 0.000 0.242 74 S C 0.619 175.086 174.600 -0.222 0.000 1.025 74 S CA 0.262 58.352 58.200 -0.183 0.000 1.016 74 S CB 0.098 63.241 63.200 -0.095 0.000 0.977 74 S HN 0.733 nan 8.310 nan 0.000 0.546 75 L N 1.996 123.086 121.223 -0.221 0.000 2.312 75 L HA 0.547 4.889 4.340 0.003 0.000 0.281 75 L C -0.380 176.303 176.870 -0.310 0.000 1.070 75 L CA -0.882 53.853 54.840 -0.176 0.000 0.805 75 L CB 0.620 42.621 42.059 -0.096 0.000 1.174 75 L HN 0.347 nan 8.230 nan 0.000 0.434 76 W N 1.232 122.443 121.300 -0.148 0.000 2.332 76 W HA 0.415 5.077 4.660 0.003 0.000 0.351 76 W C 0.559 176.894 176.519 -0.307 0.000 1.195 76 W CA -0.158 57.051 57.345 -0.227 0.000 1.334 76 W CB 1.563 30.916 29.460 -0.177 0.000 1.206 76 W HN 0.506 nan 8.180 nan 0.000 0.637 77 S N 0.876 116.486 115.700 -0.150 0.000 2.681 77 S HA 0.656 5.128 4.470 0.003 0.000 0.299 77 S C -0.491 174.036 174.600 -0.121 0.000 1.113 77 S CA -0.973 57.024 58.200 -0.338 0.000 1.013 77 S CB 0.721 63.317 63.200 -1.007 0.000 1.076 77 S HN 0.399 nan 8.310 nan 0.000 0.534 78 L N 2.029 123.204 121.223 -0.080 0.000 2.482 78 L HA 0.317 4.659 4.340 0.003 0.000 0.273 78 L C -1.843 175.008 176.870 -0.032 0.000 1.228 78 L CA -1.682 53.135 54.840 -0.039 0.000 0.827 78 L CB -0.098 41.954 42.059 -0.012 0.000 1.099 78 L HN 0.534 nan 8.230 nan 0.000 0.494 79 P HA 0.080 nan 4.420 nan 0.000 0.275 79 P C -0.626 176.686 177.300 0.020 0.000 1.228 79 P CA -0.492 62.598 63.100 -0.016 0.000 0.786 79 P CB 1.241 32.913 31.700 -0.048 0.000 0.927 80 S N 1.621 117.351 115.700 0.050 0.000 2.596 80 S HA 0.116 4.588 4.470 0.003 0.000 0.260 80 S C 0.197 174.813 174.600 0.026 0.000 1.336 80 S CA -0.415 57.820 58.200 0.058 0.000 0.993 80 S CB -0.134 63.113 63.200 0.078 0.000 0.923 80 S HN 0.351 nan 8.310 nan 0.000 0.567 81 D N 1.290 121.702 120.400 0.020 0.000 2.382 81 D HA 0.150 4.791 4.640 0.003 0.000 0.240 81 D C 0.139 176.436 176.300 -0.005 0.000 1.146 81 D CA 0.256 54.258 54.000 0.004 0.000 0.897 81 D CB 0.269 41.068 40.800 -0.001 0.000 1.197 81 D HN 0.578 nan 8.370 nan 0.000 0.432 82 Q N 0.521 120.313 119.800 -0.014 0.000 2.332 82 Q HA 0.207 4.549 4.340 0.003 0.000 0.263 82 Q C -0.343 175.631 176.000 -0.045 0.000 0.979 82 Q CA -0.189 55.598 55.803 -0.026 0.000 0.885 82 Q CB 1.125 29.843 28.738 -0.034 0.000 1.218 82 Q HN 0.242 nan 8.270 nan 0.000 0.405 83 L N 3.360 124.556 121.223 -0.045 0.000 2.272 83 L HA 0.281 4.623 4.340 0.003 0.000 0.289 83 L C -0.692 176.096 176.870 -0.136 0.000 1.032 83 L CA -0.145 54.643 54.840 -0.088 0.000 0.810 83 L CB 1.173 43.178 42.059 -0.089 0.000 1.205 83 L HN 0.755 nan 8.230 nan 0.000 0.422 84 E N 5.727 125.802 120.200 -0.209 0.000 1.986 84 E HA 0.155 4.507 4.350 0.003 0.000 0.264 84 E C -0.639 175.737 176.600 -0.374 0.000 1.023 84 E CA -0.693 55.489 56.400 -0.364 0.000 0.834 84 E CB 1.355 30.946 29.700 -0.181 0.000 1.111 84 E HN 0.343 nan 8.360 nan 0.000 0.417 85 L N 4.217 125.233 121.223 -0.345 0.000 2.385 85 L HA 0.085 4.427 4.340 0.003 0.000 0.281 85 L C -0.732 175.934 176.870 -0.340 0.000 1.106 85 L CA -0.062 54.586 54.840 -0.320 0.000 0.856 85 L CB 0.691 42.597 42.059 -0.254 0.000 1.186 85 L HN 0.193 nan 8.230 nan 0.000 0.453 86 V N 4.939 124.593 119.914 -0.435 0.000 2.472 86 V HA 0.723 4.845 4.120 0.003 0.000 0.290 86 V C 0.336 176.159 176.094 -0.450 0.000 1.037 86 V CA -0.659 61.306 62.300 -0.558 0.000 0.908 86 V CB 1.365 32.519 31.823 -1.116 0.000 0.985 86 V HN 0.897 nan 8.190 nan 0.000 0.454 87 A N 3.279 125.891 122.820 -0.346 0.000 2.260 87 A HA 0.735 5.057 4.320 0.003 0.000 0.314 87 A C 0.305 177.788 177.584 -0.168 0.000 1.257 87 A CA -0.321 51.583 52.037 -0.222 0.000 0.871 87 A CB 0.626 19.532 19.000 -0.156 0.000 1.166 87 A HN 0.958 nan 8.150 nan 0.000 0.522 88 T N -0.661 113.841 114.554 -0.087 0.000 2.945 88 T HA 0.643 4.995 4.350 0.003 0.000 0.286 88 T C 0.841 175.605 174.700 0.106 0.000 1.025 88 T CA 0.183 62.347 62.100 0.106 0.000 1.039 88 T CB 1.456 70.463 68.868 0.231 0.000 1.068 88 T HN 2.335 nan 8.240 nan 0.000 0.497 89 G N 0.347 109.258 108.800 0.184 0.000 2.132 89 G HA2 -0.226 3.736 3.960 0.003 0.000 0.228 89 G HA3 -0.226 3.736 3.960 0.003 0.000 0.228 89 G C 0.497 175.395 174.900 -0.004 0.000 1.000 89 G CA 0.045 45.215 45.100 0.117 0.000 0.693 89 G HN 0.949 nan 8.290 nan 0.000 0.515 90 V N -1.115 118.724 119.914 -0.125 0.000 3.052 90 V HA 0.398 4.520 4.120 0.003 0.000 0.254 90 V C 0.935 176.592 176.094 -0.730 0.000 1.100 90 V CA 1.415 63.415 62.300 -0.500 0.000 1.112 90 V CB -0.394 30.955 31.823 -0.790 0.000 0.738 90 V HN 0.341 nan 8.190 nan 0.000 0.469 91 F N -0.926 119.107 119.950 0.138 0.000 2.640 91 F HA 0.768 5.297 4.527 0.002 0.000 0.324 91 F C 0.398 176.384 175.800 0.310 0.000 1.077 91 F CA -1.357 56.740 58.000 0.160 0.000 0.965 91 F CB 0.860 39.880 39.000 0.034 0.000 1.351 91 F HN -0.197 nan 8.300 nan 0.000 0.487 92 A N 1.210 124.454 122.820 0.706 0.000 2.520 92 A HA 0.331 4.653 4.320 0.003 0.000 0.245 92 A C 0.066 177.911 177.584 0.434 0.000 1.072 92 A CA -0.607 51.709 52.037 0.466 0.000 0.761 92 A CB -0.326 18.883 19.000 0.349 0.000 1.004 92 A HN 0.731 nan 8.150 nan 0.000 0.499 93 K N 3.672 124.241 120.400 0.282 0.000 2.485 93 K HA 0.276 4.597 4.320 0.003 0.000 0.277 93 K C -2.472 174.249 176.600 0.202 0.000 0.990 93 K CA -0.846 55.578 56.287 0.228 0.000 0.994 93 K CB 0.123 32.707 32.500 0.140 0.000 0.906 93 K HN 0.484 nan 8.250 nan 0.000 0.488 94 P HA 0.055 nan 4.420 nan 0.000 0.282 94 P C -1.044 176.322 177.300 0.110 0.000 1.287 94 P CA -0.745 62.461 63.100 0.175 0.000 0.792 94 P CB 0.989 32.834 31.700 0.241 0.000 1.163 95 S N -0.269 115.482 115.700 0.084 0.000 2.478 95 S HA 0.494 4.965 4.470 0.003 0.000 0.312 95 S C -0.466 174.158 174.600 0.040 0.000 1.094 95 S CA -0.775 57.454 58.200 0.049 0.000 1.081 95 S CB 0.759 63.976 63.200 0.028 0.000 1.007 95 S HN 0.356 nan 8.310 nan 0.000 0.475 96 L N 3.578 124.818 121.223 0.029 0.000 2.275 96 L HA 0.752 5.093 4.340 0.003 0.000 0.288 96 L C -0.187 176.674 176.870 -0.015 0.000 1.046 96 L CA 0.330 55.178 54.840 0.013 0.000 0.805 96 L CB 1.128 43.201 42.059 0.024 0.000 1.193 96 L HN 1.012 nan 8.230 nan 0.000 0.426 97 S N 3.646 119.325 115.700 -0.035 0.000 2.595 97 S HA 0.956 5.428 4.470 0.003 0.000 0.281 97 S C -0.566 173.988 174.600 -0.076 0.000 1.117 97 S CA -0.511 57.660 58.200 -0.050 0.000 0.873 97 S CB 1.405 64.580 63.200 -0.042 0.000 1.108 97 S HN 0.982 nan 8.310 nan 0.000 0.477 98 A N 1.525 124.295 122.820 -0.083 0.000 2.327 98 A HA 0.701 5.023 4.320 0.003 0.000 0.283 98 A C -0.211 177.321 177.584 -0.087 0.000 1.127 98 A CA -0.577 51.398 52.037 -0.103 0.000 0.810 98 A CB 0.404 19.341 19.000 -0.106 0.000 1.066 98 A HN 0.705 nan 8.150 nan 0.000 0.492 99 Q N 1.491 121.235 119.800 -0.094 0.000 2.301 99 Q HA 0.473 4.814 4.340 0.003 0.000 0.267 99 Q C -2.435 173.518 176.000 -0.078 0.000 1.035 99 Q CA -1.897 53.857 55.803 -0.082 0.000 0.856 99 Q CB 1.295 29.980 28.738 -0.087 0.000 1.337 99 Q HN 0.656 nan 8.270 nan 0.000 0.450 100 P HA 0.107 nan 4.420 nan 0.000 0.264 100 P C -0.290 176.971 177.300 -0.064 0.000 1.193 100 P CA 0.066 63.130 63.100 -0.061 0.000 0.763 100 P CB 0.551 32.220 31.700 -0.053 0.000 0.810 101 G N 3.433 112.196 108.800 -0.061 0.000 2.491 101 G HA2 0.565 4.527 3.960 0.003 0.000 0.327 101 G HA3 0.565 4.527 3.960 0.003 0.000 0.327 101 G C -2.344 172.526 174.900 -0.050 0.000 1.189 101 G CA -1.217 43.847 45.100 -0.060 0.000 0.956 101 G HN 0.447 nan 8.290 nan 0.000 0.491 102 P HA 0.204 nan 4.420 nan 0.000 0.268 102 P C 0.805 178.083 177.300 -0.036 0.000 1.204 102 P CA 0.083 63.159 63.100 -0.040 0.000 0.768 102 P CB 1.442 33.119 31.700 -0.038 0.000 0.842 103 A N 3.395 126.196 122.820 -0.032 0.000 1.978 103 A HA -0.080 4.242 4.320 0.003 0.000 0.220 103 A C 1.254 178.823 177.584 -0.026 0.000 1.170 103 A CA 1.157 53.177 52.037 -0.028 0.000 0.636 103 A CB -0.679 18.306 19.000 -0.025 0.000 0.810 103 A HN 0.497 nan 8.150 nan 0.000 0.448 104 V N -0.672 119.227 119.914 -0.025 0.000 3.295 104 V HA 0.399 4.521 4.120 0.003 0.000 0.308 104 V C 1.049 177.129 176.094 -0.024 0.000 1.068 104 V CA -0.088 62.199 62.300 -0.022 0.000 1.062 104 V CB 1.493 33.304 31.823 -0.020 0.000 1.162 104 V HN 0.456 nan 8.190 nan 0.000 0.456 105 S N 1.788 117.476 115.700 -0.021 0.000 2.550 105 S HA -0.022 4.450 4.470 0.003 0.000 0.285 105 S C 0.878 175.463 174.600 -0.026 0.000 1.326 105 S CA 0.982 59.169 58.200 -0.022 0.000 1.037 105 S CB 0.474 63.663 63.200 -0.017 0.000 0.838 105 S HN 1.019 nan 8.310 nan 0.000 0.519 106 S N 1.747 117.429 115.700 -0.029 0.000 2.911 106 S HA 0.385 4.857 4.470 0.003 0.000 0.261 106 S C 0.597 175.177 174.600 -0.034 0.000 1.021 106 S CA 0.626 58.806 58.200 -0.034 0.000 1.222 106 S CB -0.391 62.783 63.200 -0.043 0.000 1.171 106 S HN 1.821 nan 8.310 nan 0.000 0.669 107 G N 1.094 109.876 108.800 -0.029 0.000 2.295 107 G HA2 -0.047 3.915 3.960 0.003 0.000 0.287 107 G HA3 -0.047 3.915 3.960 0.003 0.000 0.287 107 G C 1.247 176.124 174.900 -0.039 0.000 1.055 107 G CA 0.615 45.698 45.100 -0.027 0.000 0.922 107 G HN 1.684 nan 8.290 nan 0.000 0.503 108 G N -1.242 107.531 108.800 -0.045 0.000 2.212 108 G HA2 -0.297 3.665 3.960 0.003 0.000 0.266 108 G HA3 -0.297 3.665 3.960 0.003 0.000 0.266 108 G C 0.365 175.218 174.900 -0.077 0.000 0.978 108 G CA 0.838 45.902 45.100 -0.060 0.000 0.632 108 G HN 0.986 nan 8.290 nan 0.000 0.537 109 D N -0.147 120.210 120.400 -0.071 0.000 2.478 109 D HA 0.430 5.071 4.640 0.003 0.000 0.234 109 D C 0.411 176.649 176.300 -0.102 0.000 1.154 109 D CA 0.618 54.568 54.000 -0.084 0.000 0.874 109 D CB 1.447 42.206 40.800 -0.069 0.000 1.198 109 D HN 0.317 nan 8.370 nan 0.000 0.455 110 V N 1.796 121.631 119.914 -0.132 0.000 2.733 110 V HA 0.304 4.425 4.120 0.003 0.000 0.306 110 V C -0.138 175.855 176.094 -0.169 0.000 1.084 110 V CA -0.747 61.459 62.300 -0.156 0.000 0.905 110 V CB 2.424 34.125 31.823 -0.203 0.000 1.010 110 V HN 0.490 nan 8.190 nan 0.000 0.424 111 T N 6.412 120.878 114.554 -0.147 0.000 2.758 111 T HA 0.709 5.060 4.350 0.003 0.000 0.285 111 T C -0.415 174.198 174.700 -0.145 0.000 0.981 111 T CA -0.252 61.766 62.100 -0.136 0.000 0.965 111 T CB 0.701 69.503 68.868 -0.110 0.000 0.927 111 T HN 0.352 nan 8.240 nan 0.000 0.448 112 L N 2.687 123.822 121.223 -0.146 0.000 2.333 112 L HA 0.614 4.956 4.340 0.003 0.000 0.269 112 L C -0.031 176.778 176.870 -0.102 0.000 1.010 112 L CA -1.017 53.743 54.840 -0.134 0.000 0.818 112 L CB 2.111 44.078 42.059 -0.154 0.000 1.306 112 L HN 0.487 nan 8.230 nan 0.000 0.430 113 Q N 1.069 120.816 119.800 -0.088 0.000 2.330 113 Q HA 0.318 4.660 4.340 0.003 0.000 0.269 113 Q C -1.560 174.402 176.000 -0.063 0.000 1.022 113 Q CA -0.506 55.241 55.803 -0.094 0.000 0.796 113 Q CB 2.308 30.994 28.738 -0.087 0.000 1.271 113 Q HN 0.717 nan 8.270 nan 0.000 0.450 114 c N 5.178 123.724 118.600 -0.089 0.000 2.206 114 c HA 0.358 4.929 4.570 0.003 0.000 0.324 114 c C -0.340 173.773 174.090 0.038 0.000 1.120 114 c CA -0.257 56.085 56.329 0.022 0.000 1.546 114 c CB 0.112 42.701 42.510 0.132 0.000 2.023 114 c HN 0.870 nan 8.230 nan 0.000 0.448 115 Q N 4.220 124.056 119.800 0.060 0.000 2.290 115 Q HA 0.567 4.908 4.340 0.003 0.000 0.259 115 Q C -0.241 175.831 176.000 0.118 0.000 0.941 115 Q CA 0.131 55.977 55.803 0.072 0.000 0.912 115 Q CB 1.373 30.120 28.738 0.014 0.000 1.244 115 Q HN 0.777 nan 8.270 nan 0.000 0.441 116 T N 2.026 116.670 114.554 0.150 0.000 2.838 116 T HA 0.452 4.804 4.350 0.003 0.000 0.292 116 T C -0.144 174.548 174.700 -0.014 0.000 1.113 116 T CA -0.538 61.619 62.100 0.095 0.000 1.008 116 T CB 1.780 70.775 68.868 0.211 0.000 1.259 116 T HN 0.756 nan 8.240 nan 0.000 0.520 117 R N -0.266 120.134 120.500 -0.167 0.000 2.469 117 R HA 0.248 4.590 4.340 0.003 0.000 0.250 117 R C 0.788 176.912 176.300 -0.294 0.000 0.909 117 R CA 0.068 56.046 56.100 -0.203 0.000 1.050 117 R CB 0.040 30.216 30.300 -0.207 0.000 1.256 117 R HN 0.660 nan 8.270 nan 0.000 0.550 118 Y N 0.312 120.326 120.300 -0.477 0.000 2.446 118 Y HA -0.085 4.466 4.550 0.003 0.000 0.287 118 Y C 1.744 177.273 175.900 -0.619 0.000 1.159 118 Y CA 1.822 59.460 58.100 -0.769 0.000 1.297 118 Y CB -0.064 37.304 38.460 -1.819 0.000 0.974 118 Y HN 0.388 nan 8.280 nan 0.000 0.557 119 G N -1.950 106.686 108.800 -0.274 0.000 2.131 119 G HA2 -0.265 3.697 3.960 0.003 0.000 0.223 119 G HA3 -0.265 3.697 3.960 0.003 0.000 0.223 119 G C 0.015 174.914 174.900 -0.001 0.000 0.990 119 G CA -0.348 44.695 45.100 -0.095 0.000 0.671 119 G HN 0.096 nan 8.290 nan 0.000 0.521 120 F N 1.360 121.267 119.950 -0.072 0.000 2.539 120 F HA 0.402 4.930 4.527 0.002 0.000 0.340 120 F C 1.443 177.072 175.800 -0.285 0.000 1.185 120 F CA -0.448 57.402 58.000 -0.250 0.000 1.333 120 F CB 0.673 39.435 39.000 -0.398 0.000 1.152 120 F HN 0.250 nan 8.300 nan 0.000 0.602 121 D N -0.690 119.594 120.400 -0.194 0.000 2.535 121 D HA 0.066 4.708 4.640 0.003 0.000 0.229 121 D C -0.275 175.743 176.300 -0.471 0.000 1.238 121 D CA 0.067 53.949 54.000 -0.197 0.000 0.824 121 D CB 0.131 40.878 40.800 -0.090 0.000 1.045 121 D HN 0.315 nan 8.370 nan 0.000 0.500 122 Q N 0.193 119.360 119.800 -1.055 0.000 2.315 122 Q HA 0.451 4.792 4.340 0.003 0.000 0.273 122 Q C -1.452 173.594 176.000 -1.591 0.000 1.053 122 Q CA -0.456 54.599 55.803 -1.248 0.000 0.817 122 Q CB 2.336 29.995 28.738 -1.798 0.000 1.326 122 Q HN 0.060 nan 8.270 nan 0.000 0.423 123 F N 0.271 119.909 119.950 -0.520 0.000 2.569 123 F HA 0.719 5.247 4.527 0.002 0.000 0.312 123 F C -0.240 175.522 175.800 -0.064 0.000 1.109 123 F CA -0.951 56.913 58.000 -0.227 0.000 0.919 123 F CB 2.073 41.032 39.000 -0.067 0.000 1.211 123 F HN 0.506 nan 8.300 nan 0.000 0.446 124 A N 3.569 126.519 122.820 0.217 0.000 2.310 124 A HA 0.747 5.069 4.320 0.003 0.000 0.304 124 A C -1.688 176.231 177.584 0.559 0.000 1.231 124 A CA -0.585 51.681 52.037 0.381 0.000 0.799 124 A CB 0.920 20.033 19.000 0.189 0.000 1.162 124 A HN 0.731 nan 8.150 nan 0.000 0.486 125 L N 3.535 125.073 121.223 0.525 0.000 2.325 125 L HA 0.894 5.236 4.340 0.003 0.000 0.278 125 L C -0.969 176.133 176.870 0.387 0.000 1.023 125 L CA -0.446 54.670 54.840 0.460 0.000 0.811 125 L CB 1.292 43.592 42.059 0.402 0.000 1.249 125 L HN 0.743 nan 8.230 nan 0.000 0.431 126 Y N 2.409 122.664 120.300 -0.075 0.000 2.544 126 Y HA 0.519 5.071 4.550 0.004 0.000 0.342 126 Y C -1.445 174.175 175.900 -0.466 0.000 1.062 126 Y CA -1.490 56.294 58.100 -0.526 0.000 1.023 126 Y CB 1.026 38.467 38.460 -1.698 0.000 1.308 126 Y HN 0.743 nan 8.280 nan 0.000 0.457 127 K N 3.773 123.733 120.400 -0.733 0.000 2.234 127 K HA 0.285 4.606 4.320 0.003 0.000 0.277 127 K C -0.834 175.390 176.600 -0.626 0.000 1.038 127 K CA -0.265 55.405 56.287 -1.029 0.000 0.888 127 K CB 0.798 32.720 32.500 -0.964 0.000 1.091 127 K HN 0.970 nan 8.250 nan 0.000 0.467 128 E N 1.712 121.542 120.200 -0.617 0.000 2.413 128 E HA 0.040 4.392 4.350 0.003 0.000 0.263 128 E C 0.017 176.540 176.600 -0.127 0.000 1.015 128 E CA 0.040 56.286 56.400 -0.257 0.000 0.916 128 E CB 0.763 30.346 29.700 -0.196 0.000 0.947 128 E HN 0.696 nan 8.360 nan 0.000 0.440 129 G N 3.335 112.131 108.800 -0.007 0.000 2.384 129 G HA2 0.134 4.095 3.960 0.003 0.000 0.316 129 G HA3 0.134 4.095 3.960 0.003 0.000 0.316 129 G C -0.525 174.392 174.900 0.028 0.000 1.160 129 G CA -0.732 44.370 45.100 0.003 0.000 0.936 129 G HN 0.530 nan 8.290 nan 0.000 0.455 130 D N 3.665 124.076 120.400 0.019 0.000 2.362 130 D HA 0.227 4.869 4.640 0.003 0.000 0.242 130 D C -2.247 174.103 176.300 0.083 0.000 1.132 130 D CA -1.150 52.877 54.000 0.046 0.000 0.907 130 D CB 1.948 42.765 40.800 0.029 0.000 1.195 130 D HN 0.189 nan 8.370 nan 0.000 0.429 131 P HA 0.195 nan 4.420 nan 0.000 0.289 131 P C -0.565 176.809 177.300 0.123 0.000 1.299 131 P CA -0.506 62.649 63.100 0.091 0.000 0.766 131 P CB 0.486 32.229 31.700 0.072 0.000 1.226 132 A N 0.111 122.961 122.820 0.050 0.000 2.313 132 A HA 0.364 4.686 4.320 0.003 0.000 0.261 132 A C -1.518 176.012 177.584 -0.091 0.000 1.090 132 A CA -0.984 51.031 52.037 -0.036 0.000 0.807 132 A CB -1.665 17.301 19.000 -0.057 0.000 1.055 132 A HN 0.392 nan 8.150 nan 0.000 0.492 133 P HA 0.062 nan 4.420 nan 0.000 0.288 133 P C -0.665 176.159 177.300 -0.793 0.000 1.448 133 P CA 1.121 63.891 63.100 -0.549 0.000 0.764 133 P CB -0.266 31.072 31.700 -0.603 0.000 1.472 134 Y N -2.099 118.203 120.300 0.002 0.000 2.572 134 Y HA 0.220 4.772 4.550 0.003 0.000 0.274 134 Y C 0.922 176.819 175.900 -0.004 0.000 1.135 134 Y CA -0.607 57.492 58.100 -0.000 0.000 1.230 134 Y CB 0.021 38.481 38.460 -0.000 0.000 1.293 134 Y HN -0.363 nan 8.280 nan 0.000 0.501 135 K N 3.096 123.568 120.400 0.120 0.000 5.275 135 K HA -0.225 4.097 4.320 0.003 0.000 0.346 135 K C -0.971 175.665 176.600 0.061 0.000 0.796 135 K CA 0.348 56.676 56.287 0.068 0.000 1.003 135 K CB -1.087 31.430 32.500 0.028 0.000 1.951 135 K HN 0.397 nan 8.250 nan 0.000 0.372 136 N N 3.679 122.413 118.700 0.057 0.000 2.392 136 N HA 0.394 5.136 4.740 0.003 0.000 0.283 136 N C -2.524 172.991 175.510 0.008 0.000 1.003 136 N CA -1.713 51.347 53.050 0.016 0.000 0.892 136 N CB 1.468 39.957 38.487 0.002 0.000 1.193 136 N HN 0.150 nan 8.380 nan 0.000 0.487 137 P HA 0.123 nan 4.420 nan 0.000 0.274 137 P C -0.553 176.752 177.300 0.008 0.000 1.231 137 P CA -0.065 63.044 63.100 0.015 0.000 0.790 137 P CB 1.353 33.059 31.700 0.011 0.000 0.951 138 E N 1.557 121.792 120.200 0.058 0.000 2.373 138 E HA 0.212 4.563 4.350 0.003 0.000 0.263 138 E C 0.012 176.618 176.600 0.010 0.000 1.073 138 E CA -0.178 56.252 56.400 0.050 0.000 0.894 138 E CB 0.623 30.447 29.700 0.205 0.000 1.008 138 E HN 0.340 nan 8.360 nan 0.000 0.420 139 R N 2.101 122.517 120.500 -0.140 0.000 2.473 139 R HA 0.231 4.573 4.340 0.003 0.000 0.303 139 R C -1.352 174.666 176.300 -0.470 0.000 1.002 139 R CA -0.581 55.398 56.100 -0.201 0.000 0.884 139 R CB 0.970 31.204 30.300 -0.111 0.000 1.173 139 R HN 0.428 nan 8.270 nan 0.000 0.464 140 W N 2.381 123.507 121.300 -0.289 0.000 2.381 140 W HA 0.377 5.040 4.660 0.004 0.000 0.329 140 W C -0.390 175.825 176.519 -0.506 0.000 1.157 140 W CA -0.034 57.192 57.345 -0.198 0.000 1.240 140 W CB 0.844 30.298 29.460 -0.011 0.000 1.199 140 W HN 0.376 nan 8.180 nan 0.000 0.579 141 Y N 1.751 122.304 120.300 0.421 0.000 2.354 141 Y HA 0.426 4.978 4.550 0.002 0.000 0.330 141 Y C -0.105 175.984 175.900 0.315 0.000 1.011 141 Y CA -1.524 56.759 58.100 0.305 0.000 1.099 141 Y CB 1.763 40.364 38.460 0.236 0.000 1.179 141 Y HN 0.280 nan 8.280 nan 0.000 0.442 142 R N 2.038 122.761 120.500 0.372 0.000 2.562 142 R HA 0.958 5.299 4.340 0.003 0.000 0.298 142 R C -1.287 175.102 176.300 0.149 0.000 0.961 142 R CA -0.615 55.640 56.100 0.259 0.000 0.881 142 R CB 1.288 31.715 30.300 0.212 0.000 1.159 142 R HN 0.816 nan 8.270 nan 0.000 0.450 143 A N 1.535 124.400 122.820 0.074 0.000 2.556 143 A HA 0.440 4.762 4.320 0.003 0.000 0.294 143 A C -0.519 176.916 177.584 -0.247 0.000 1.091 143 A CA -0.693 51.270 52.037 -0.124 0.000 0.704 143 A CB 2.151 21.135 19.000 -0.028 0.000 1.300 143 A HN 0.696 nan 8.150 nan 0.000 0.406 144 S N -0.044 115.197 115.700 -0.764 0.000 2.597 144 S HA 0.411 4.883 4.470 0.003 0.000 0.224 144 S C -0.728 173.655 174.600 -0.362 0.000 0.955 144 S CA 0.187 58.058 58.200 -0.549 0.000 0.933 144 S CB -0.795 62.086 63.200 -0.533 0.000 0.788 144 S HN 0.574 nan 8.310 nan 0.000 0.488 145 F N -1.170 118.878 119.950 0.162 0.000 2.631 145 F HA 0.488 5.016 4.527 0.002 0.000 0.308 145 F C -2.564 172.811 175.800 -0.708 0.000 1.097 145 F CA -2.712 55.249 58.000 -0.064 0.000 0.952 145 F CB 0.205 39.165 39.000 -0.066 0.000 1.307 145 F HN -0.298 nan 8.300 nan 0.000 0.450 146 P HA -0.065 nan 4.420 nan 0.000 0.221 146 P C 0.230 177.254 177.300 -0.461 0.000 1.145 146 P CA 1.429 63.814 63.100 -1.192 0.000 0.795 146 P CB 0.724 32.009 31.700 -0.692 0.000 0.775 147 I N 1.094 121.538 120.570 -0.210 0.000 2.312 147 I HA 0.285 4.456 4.170 0.003 0.000 0.290 147 I C 0.318 176.414 176.117 -0.034 0.000 1.008 147 I CA -0.724 60.498 61.300 -0.129 0.000 1.226 147 I CB 0.971 38.886 38.000 -0.142 0.000 1.371 147 I HN -0.250 nan 8.210 nan 0.000 0.468 148 I N 5.416 125.961 120.570 -0.042 0.000 2.436 148 I HA 0.291 4.463 4.170 0.003 0.000 0.289 148 I C -0.143 175.934 176.117 -0.067 0.000 1.010 148 I CA -0.442 60.859 61.300 0.002 0.000 1.098 148 I CB 2.068 40.086 38.000 0.030 0.000 1.266 148 I HN 0.403 nan 8.210 nan 0.000 0.434 149 T N 5.616 120.133 114.554 -0.061 0.000 2.744 149 T HA 0.347 4.699 4.350 0.003 0.000 0.291 149 T C -0.059 174.552 174.700 -0.148 0.000 0.957 149 T CA -0.370 61.668 62.100 -0.102 0.000 1.002 149 T CB 1.259 70.082 68.868 -0.075 0.000 0.919 149 T HN 0.192 nan 8.240 nan 0.000 0.468 150 V N 5.325 125.106 119.914 -0.222 0.000 2.348 150 V HA 0.276 4.397 4.120 0.003 0.000 0.270 150 V C 0.966 176.952 176.094 -0.180 0.000 1.037 150 V CA -0.956 61.154 62.300 -0.317 0.000 0.872 150 V CB 0.787 32.345 31.823 -0.441 0.000 1.002 150 V HN 1.070 nan 8.190 nan 0.000 0.464 151 T N 2.414 116.902 114.554 -0.110 0.000 2.870 151 T HA 0.477 4.829 4.350 0.003 0.000 0.300 151 T C 0.768 175.424 174.700 -0.074 0.000 0.989 151 T CA 0.148 62.211 62.100 -0.062 0.000 1.139 151 T CB 1.032 69.893 68.868 -0.010 0.000 0.920 151 T HN 1.883 nan 8.240 nan 0.000 0.537 152 A N 1.575 124.342 122.820 -0.088 0.000 2.415 152 A HA 0.125 4.447 4.320 0.003 0.000 0.292 152 A C 0.898 178.347 177.584 -0.226 0.000 1.452 152 A CA 0.157 52.118 52.037 -0.127 0.000 0.750 152 A CB -2.134 16.803 19.000 -0.104 0.000 1.099 152 A HN 2.044 nan 8.150 nan 0.000 0.391 153 A N 2.527 125.249 122.820 -0.164 0.000 2.498 153 A HA 0.502 4.823 4.320 0.003 0.000 0.239 153 A C 0.507 178.019 177.584 -0.119 0.000 1.068 153 A CA 0.030 51.998 52.037 -0.115 0.000 0.766 153 A CB 0.047 18.991 19.000 -0.092 0.000 1.003 153 A HN 0.733 nan 8.150 nan 0.000 0.497 154 H N 1.321 120.497 119.070 0.176 0.000 2.481 154 H HA 0.252 4.809 4.556 0.002 0.000 0.339 154 H C 0.435 175.868 175.328 0.175 0.000 1.131 154 H CA -0.197 55.935 56.048 0.141 0.000 1.301 154 H CB 1.256 31.090 29.762 0.120 0.000 1.476 154 H HN 0.681 nan 8.280 nan 0.000 0.529 155 S N 0.794 116.634 115.700 0.232 0.000 2.560 155 S HA 0.418 4.889 4.470 0.003 0.000 0.284 155 S C 0.831 175.538 174.600 0.178 0.000 1.327 155 S CA 0.393 58.695 58.200 0.169 0.000 1.055 155 S CB 0.865 64.120 63.200 0.091 0.000 0.868 155 S HN 0.926 nan 8.310 nan 0.000 0.506 156 G N 1.327 110.245 108.800 0.198 0.000 2.324 156 G HA2 0.352 4.314 3.960 0.003 0.000 0.293 156 G HA3 0.352 4.314 3.960 0.003 0.000 0.293 156 G C -1.368 173.614 174.900 0.136 0.000 1.297 156 G CA -0.892 44.261 45.100 0.087 0.000 0.853 156 G HN 0.578 nan 8.290 nan 0.000 0.535 157 T N 0.965 115.496 114.554 -0.039 0.000 2.767 157 T HA 0.621 4.973 4.350 0.003 0.000 0.288 157 T C -1.120 173.476 174.700 -0.172 0.000 0.963 157 T CA 0.228 62.313 62.100 -0.025 0.000 1.019 157 T CB 0.631 69.448 68.868 -0.085 0.000 0.923 157 T HN 0.342 nan 8.240 nan 0.000 0.468 158 Y N 1.874 122.060 120.300 -0.189 0.000 2.509 158 Y HA 0.717 5.268 4.550 0.002 0.000 0.341 158 Y C 0.763 176.514 175.900 -0.247 0.000 1.038 158 Y CA -1.176 56.773 58.100 -0.251 0.000 1.089 158 Y CB 1.667 40.047 38.460 -0.133 0.000 1.241 158 Y HN 0.440 nan 8.280 nan 0.000 0.468 159 R N 0.797 121.194 120.500 -0.172 0.000 2.739 159 R HA 0.787 5.128 4.340 0.003 0.000 0.271 159 R C -1.637 174.728 176.300 0.109 0.000 1.010 159 R CA -0.753 55.311 56.100 -0.060 0.000 0.897 159 R CB 1.938 32.190 30.300 -0.081 0.000 1.236 159 R HN 0.894 nan 8.270 nan 0.000 0.466 160 c N -0.756 117.904 118.600 0.100 0.000 3.080 160 c HA 0.805 5.377 4.570 0.003 0.000 0.307 160 c C -1.408 172.738 174.090 0.095 0.000 1.311 160 c CA -1.029 55.441 56.329 0.235 0.000 1.533 160 c CB 0.918 43.575 42.510 0.246 0.000 1.970 160 c HN 0.779 nan 8.230 nan 0.000 0.467 161 Y N 0.873 121.347 120.300 0.290 0.000 2.512 161 Y HA 0.722 5.274 4.550 0.003 0.000 0.348 161 Y C 0.499 176.459 175.900 0.100 0.000 0.990 161 Y CA -0.221 58.012 58.100 0.222 0.000 1.033 161 Y CB 2.225 40.790 38.460 0.176 0.000 1.259 161 Y HN 1.011 nan 8.280 nan 0.000 0.461 162 S N 2.544 118.409 115.700 0.274 0.000 2.566 162 S HA 0.940 5.411 4.470 0.003 0.000 0.298 162 S C -1.153 173.386 174.600 -0.102 0.000 1.083 162 S CA -0.544 57.639 58.200 -0.028 0.000 0.978 162 S CB 1.718 65.033 63.200 0.192 0.000 1.073 162 S HN 0.718 nan 8.310 nan 0.000 0.491 163 F N -1.432 118.059 119.950 -0.765 0.000 2.858 163 F HA 0.783 5.311 4.527 0.002 0.000 0.319 163 F C -0.817 174.405 175.800 -0.963 0.000 1.166 163 F CA -0.929 56.407 58.000 -1.105 0.000 0.899 163 F CB 0.963 39.577 39.000 -0.644 0.000 1.332 163 F HN 0.690 nan 8.300 nan 0.000 0.461 164 S N 0.115 115.428 115.700 -0.644 0.000 2.525 164 S HA 0.449 4.921 4.470 0.003 0.000 0.290 164 S C 0.751 175.286 174.600 -0.110 0.000 1.152 164 S CA 0.024 58.012 58.200 -0.353 0.000 1.072 164 S CB 1.268 64.325 63.200 -0.238 0.000 1.027 164 S HN 1.265 nan 8.310 nan 0.000 0.500 165 S N 4.092 119.707 115.700 -0.142 0.000 2.507 165 S HA -0.085 4.387 4.470 0.003 0.000 0.235 165 S C 1.711 176.289 174.600 -0.037 0.000 0.988 165 S CA 0.546 58.704 58.200 -0.071 0.000 0.944 165 S CB -0.392 62.753 63.200 -0.093 0.000 0.762 165 S HN 0.825 nan 8.310 nan 0.000 0.526 166 R N 1.583 122.064 120.500 -0.032 0.000 2.119 166 R HA 0.033 4.375 4.340 0.003 0.000 0.222 166 R C -0.453 175.844 176.300 -0.006 0.000 1.088 166 R CA 1.351 57.445 56.100 -0.011 0.000 0.984 166 R CB 0.068 30.370 30.300 0.004 0.000 0.884 166 R HN 0.299 nan 8.270 nan 0.000 0.447 167 D N 0.965 121.360 120.400 -0.008 0.000 2.735 167 D HA 0.130 4.772 4.640 0.003 0.000 0.291 167 D C -2.115 174.155 176.300 -0.050 0.000 1.205 167 D CA -1.228 52.768 54.000 -0.005 0.000 0.777 167 D CB 1.726 42.558 40.800 0.054 0.000 1.234 167 D HN 0.191 nan 8.370 nan 0.000 0.520 168 P HA -0.155 nan 4.420 nan 0.000 0.226 168 P C 0.542 177.415 177.300 -0.711 0.000 1.146 168 P CA 0.844 63.749 63.100 -0.324 0.000 0.773 168 P CB 0.109 31.517 31.700 -0.486 0.000 0.772 169 Y N -0.884 119.347 120.300 -0.116 0.000 2.467 169 Y HA 0.310 4.862 4.550 0.003 0.000 0.250 169 Y C 1.301 177.031 175.900 -0.285 0.000 1.155 169 Y CA -0.323 57.600 58.100 -0.295 0.000 1.249 169 Y CB -0.026 38.303 38.460 -0.219 0.000 1.146 169 Y HN -0.166 nan 8.280 nan 0.000 0.524 170 L N 0.757 121.974 121.223 -0.011 0.000 2.313 170 L HA 0.294 4.636 4.340 0.003 0.000 0.273 170 L C -1.063 175.982 176.870 0.291 0.000 1.028 170 L CA -0.474 54.395 54.840 0.048 0.000 0.871 170 L CB 0.399 42.495 42.059 0.062 0.000 1.242 170 L HN 0.076 nan 8.230 nan 0.000 0.434 171 W N 1.252 122.474 121.300 -0.129 0.000 2.415 171 W HA 0.459 5.120 4.660 0.002 0.000 0.355 171 W C 0.954 177.623 176.519 0.249 0.000 1.161 171 W CA -1.142 56.217 57.345 0.023 0.000 1.315 171 W CB 1.303 30.679 29.460 -0.141 0.000 1.261 171 W HN 0.453 nan 8.180 nan 0.000 0.636 172 S N 1.118 117.230 115.700 0.687 0.000 2.633 172 S HA 0.717 5.189 4.470 0.003 0.000 0.257 172 S C 0.098 175.024 174.600 0.544 0.000 1.265 172 S CA -0.470 58.110 58.200 0.635 0.000 0.980 172 S CB 0.375 63.947 63.200 0.620 0.000 1.017 172 S HN 0.629 nan 8.310 nan 0.000 0.577 173 A N 1.318 124.373 122.820 0.392 0.000 2.287 173 A HA 0.644 4.966 4.320 0.003 0.000 0.273 173 A C -2.287 175.397 177.584 0.167 0.000 1.091 173 A CA -1.984 50.231 52.037 0.298 0.000 0.817 173 A CB -0.521 18.602 19.000 0.206 0.000 1.069 173 A HN 0.768 nan 8.150 nan 0.000 0.492 174 P HA 0.123 nan 4.420 nan 0.000 0.271 174 P C 0.150 177.381 177.300 -0.115 0.000 1.216 174 P CA 0.061 62.929 63.100 -0.386 0.000 0.776 174 P CB 0.893 32.460 31.700 -0.222 0.000 0.881 175 S N 2.111 117.745 115.700 -0.111 0.000 2.606 175 S HA 0.113 4.584 4.470 0.003 0.000 0.257 175 S C 0.183 174.785 174.600 0.003 0.000 1.327 175 S CA -0.487 57.712 58.200 -0.002 0.000 0.984 175 S CB -0.025 63.190 63.200 0.026 0.000 0.941 175 S HN 0.375 nan 8.310 nan 0.000 0.576 176 D N 2.708 123.120 120.400 0.019 0.000 2.399 176 D HA 0.291 4.932 4.640 0.003 0.000 0.241 176 D C -1.959 174.346 176.300 0.008 0.000 1.133 176 D CA -0.886 53.124 54.000 0.017 0.000 0.890 176 D CB 0.277 41.088 40.800 0.019 0.000 1.201 176 D HN 0.458 nan 8.370 nan 0.000 0.432 177 P HA 0.131 nan 4.420 nan 0.000 0.271 177 P C -0.681 176.622 177.300 0.005 0.000 1.218 177 P CA -0.327 62.772 63.100 -0.003 0.000 0.780 177 P CB 0.924 32.620 31.700 -0.007 0.000 0.901 178 L N 1.635 122.869 121.223 0.019 0.000 2.376 178 L HA 0.434 4.776 4.340 0.003 0.000 0.275 178 L C -0.368 176.531 176.870 0.049 0.000 0.987 178 L CA -0.829 54.019 54.840 0.013 0.000 0.828 178 L CB 1.869 43.919 42.059 -0.016 0.000 1.249 178 L HN 0.194 nan 8.230 nan 0.000 0.409 179 E N 4.401 124.615 120.200 0.023 0.000 2.046 179 E HA 0.304 4.656 4.350 0.003 0.000 0.279 179 E C -1.268 175.343 176.600 0.019 0.000 0.989 179 E CA -0.427 55.998 56.400 0.041 0.000 0.798 179 E CB 1.118 30.827 29.700 0.015 0.000 1.086 179 E HN 0.528 nan 8.360 nan 0.000 0.399 180 L N 5.448 126.701 121.223 0.050 0.000 2.265 180 L HA 0.398 4.740 4.340 0.003 0.000 0.288 180 L C -1.215 175.670 176.870 0.025 0.000 1.058 180 L CA -0.442 54.386 54.840 -0.021 0.000 0.809 180 L CB 1.279 43.257 42.059 -0.135 0.000 1.179 180 L HN 0.389 nan 8.230 nan 0.000 0.429 181 V N 6.787 126.697 119.914 -0.006 0.000 2.284 181 V HA 0.249 4.370 4.120 0.003 0.000 0.274 181 V C 0.047 176.137 176.094 -0.006 0.000 1.023 181 V CA -0.646 61.656 62.300 0.004 0.000 0.808 181 V CB 1.383 33.203 31.823 -0.005 0.000 1.035 181 V HN 0.612 nan 8.190 nan 0.000 0.445 182 V N 6.028 125.946 119.914 0.007 0.000 2.655 182 V HA 0.435 4.557 4.120 0.003 0.000 0.300 182 V C 0.513 176.605 176.094 -0.003 0.000 1.044 182 V CA 1.100 63.397 62.300 -0.005 0.000 1.095 182 V CB 1.494 33.320 31.823 0.005 0.000 0.952 182 V HN 1.004 nan 8.190 nan 0.000 0.485 183 T N 0.000 114.546 114.554 -0.013 0.000 3.816 183 T HA 0.000 4.352 4.350 0.003 0.000 0.228 183 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 183 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658