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 3h6f_1_Y DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXXGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.307 177.300 0.012 0.000 1.155 9 P CA 0.000 63.103 63.100 0.005 0.000 0.800 9 P CB 0.000 31.704 31.700 0.007 0.000 0.726 10 E N -0.360 119.851 120.200 0.019 0.000 2.371 10 E HA -0.116 4.234 4.350 0.000 0.000 0.194 10 E C 1.390 178.008 176.600 0.031 0.000 1.012 10 E CA 0.659 57.077 56.400 0.030 0.000 0.860 10 E CB 0.356 30.073 29.700 0.028 0.000 0.811 10 E HN 0.360 nan 8.360 nan 0.000 0.502 11 Q N 0.443 120.254 119.800 0.019 0.000 2.123 11 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 11 Q C 1.823 177.830 176.000 0.010 0.000 0.966 11 Q CA 1.654 57.466 55.803 0.016 0.000 0.845 11 Q CB -0.204 28.540 28.738 0.009 0.000 0.907 11 Q HN 0.297 nan 8.270 nan 0.000 0.439 12 A N 0.005 122.825 122.820 -0.001 0.000 1.898 12 A HA -0.146 4.174 4.320 0.000 0.000 0.216 12 A C 2.048 179.614 177.584 -0.029 0.000 1.181 12 A CA 1.522 53.544 52.037 -0.026 0.000 0.620 12 A CB -0.501 18.476 19.000 -0.039 0.000 0.819 12 A HN 0.418 nan 8.150 nan 0.000 0.442 13 M N -1.077 118.532 119.600 0.015 0.000 2.159 13 M HA -0.091 4.389 4.480 0.000 0.000 0.263 13 M C 2.282 178.671 176.300 0.148 0.000 1.063 13 M CA 1.391 56.744 55.300 0.089 0.000 1.110 13 M CB -0.794 31.884 32.600 0.130 0.000 1.374 13 M HN 0.455 nan 8.290 nan 0.000 0.411 14 R N -0.166 120.392 120.500 0.095 0.000 2.093 14 R HA -0.075 4.265 4.340 0.000 0.000 0.224 14 R C 1.896 178.240 176.300 0.073 0.000 1.101 14 R CA 0.966 57.123 56.100 0.096 0.000 0.979 14 R CB 0.107 30.446 30.300 0.064 0.000 0.877 14 R HN 0.442 nan 8.270 nan 0.000 0.441 15 E N -0.275 119.946 120.200 0.035 0.000 2.152 15 E HA -0.147 4.203 4.350 0.000 0.000 0.192 15 E C 2.062 178.661 176.600 -0.001 0.000 0.983 15 E CA 0.766 57.173 56.400 0.011 0.000 0.818 15 E CB 0.137 29.834 29.700 -0.006 0.000 0.758 15 E HN 0.241 nan 8.360 nan 0.000 0.467 16 R N 0.187 120.676 120.500 -0.017 0.000 2.073 16 R HA -0.029 4.311 4.340 0.000 0.000 0.229 16 R C 2.571 178.924 176.300 0.087 0.000 1.120 16 R CA 1.042 57.103 56.100 -0.065 0.000 0.967 16 R CB -0.241 29.858 30.300 -0.335 0.000 0.862 16 R HN -0.028 nan 8.270 nan 0.000 0.436 17 S N 0.446 116.292 115.700 0.243 0.000 2.399 17 S HA -0.158 4.312 4.470 0.000 0.000 0.231 17 S C 1.727 176.325 174.600 -0.004 0.000 1.022 17 S CA 1.357 59.740 58.200 0.305 0.000 0.983 17 S CB 0.011 63.462 63.200 0.418 0.000 0.803 17 S HN 0.187 nan 8.310 nan 0.000 0.480 18 E N 0.998 121.208 120.200 0.016 0.000 2.076 18 E HA 0.078 4.428 4.350 0.000 0.000 0.190 18 E C 1.928 178.491 176.600 -0.062 0.000 0.979 18 E CA 0.632 57.020 56.400 -0.021 0.000 0.807 18 E CB -0.405 29.299 29.700 0.007 0.000 0.761 18 E HN 0.503 nan 8.360 nan 0.000 0.454 19 L N -0.361 120.831 121.223 -0.052 0.000 2.046 19 L HA -0.186 4.154 4.340 0.000 0.000 0.208 19 L C 2.109 178.926 176.870 -0.088 0.000 1.077 19 L CA 1.571 56.380 54.840 -0.051 0.000 0.747 19 L CB -0.259 41.780 42.059 -0.032 0.000 0.896 19 L HN 0.231 nan 8.230 nan 0.000 0.432 20 A N -0.520 122.199 122.820 -0.168 0.000 1.872 20 A HA -0.207 4.113 4.320 0.000 0.000 0.214 20 A C 2.402 179.775 177.584 -0.352 0.000 1.187 20 A CA 1.348 53.219 52.037 -0.278 0.000 0.614 20 A CB -0.562 18.155 19.000 -0.472 0.000 0.826 20 A HN 0.408 nan 8.150 nan 0.000 0.442 21 R N -0.004 120.235 120.500 -0.435 0.000 2.096 21 R HA -0.117 4.223 4.340 0.000 0.000 0.235 21 R C 1.934 178.180 176.300 -0.089 0.000 1.127 21 R CA 1.697 57.656 56.100 -0.235 0.000 0.968 21 R CB -0.186 30.035 30.300 -0.131 0.000 0.861 21 R HN 0.495 nan 8.270 nan 0.000 0.440 22 K N -1.106 119.248 120.400 -0.076 0.000 2.155 22 K HA -0.031 4.289 4.320 0.000 0.000 0.203 22 K C 1.948 178.536 176.600 -0.020 0.000 1.052 22 K CA 1.128 57.396 56.287 -0.033 0.000 0.948 22 K CB -0.067 32.418 32.500 -0.026 0.000 0.728 22 K HN 0.301 nan 8.250 nan 0.000 0.448 23 G N 1.179 109.961 108.800 -0.029 0.000 2.421 23 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 23 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 23 G C 1.455 176.365 174.900 0.018 0.000 1.143 23 G CA 0.381 45.478 45.100 -0.004 0.000 0.784 23 G HN 0.117 nan 8.290 nan 0.000 0.541 24 I N 1.140 121.716 120.570 0.011 0.000 2.406 24 I HA -0.012 4.158 4.170 0.000 0.000 0.249 24 I C 3.141 179.280 176.117 0.036 0.000 1.122 24 I CA 0.769 62.093 61.300 0.040 0.000 1.431 24 I CB -0.055 37.975 38.000 0.051 0.000 1.087 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.724 123.557 122.820 0.022 0.000 2.015 25 A HA -0.131 4.189 4.320 0.000 0.000 0.219 25 A C 2.317 179.916 177.584 0.024 0.000 1.163 25 A CA 1.274 53.325 52.037 0.023 0.000 0.646 25 A CB -0.444 18.566 19.000 0.016 0.000 0.806 25 A HN 0.302 nan 8.150 nan 0.000 0.448 26 R N -0.814 119.700 120.500 0.023 0.000 2.276 26 R HA 0.288 4.628 4.340 0.000 0.000 0.196 26 R C 0.819 177.140 176.300 0.035 0.000 0.961 26 R CA 0.432 56.547 56.100 0.025 0.000 1.024 26 R CB -0.036 30.276 30.300 0.019 0.000 0.940 26 R HN 0.483 nan 8.270 nan 0.000 0.480 27 A N 0.938 123.786 122.820 0.048 0.000 2.264 27 A HA 0.348 4.668 4.320 0.000 0.000 0.304 27 A C -0.407 177.211 177.584 0.057 0.000 1.100 27 A CA -0.526 51.551 52.037 0.066 0.000 0.839 27 A CB 0.574 19.634 19.000 0.100 0.000 1.121 27 A HN 0.088 nan 8.150 nan 0.000 0.496 28 K N 0.417 120.856 120.400 0.064 0.000 2.276 28 K HA 0.336 4.656 4.320 0.000 0.000 0.259 28 K C -0.047 176.578 176.600 0.041 0.000 1.001 28 K CA 0.091 56.408 56.287 0.050 0.000 0.927 28 K CB 0.469 33.002 32.500 0.054 0.000 0.969 28 K HN 0.621 nan 8.250 nan 0.000 0.490 29 S N 0.586 116.305 115.700 0.031 0.000 2.616 29 S HA 0.420 4.890 4.470 0.000 0.000 0.277 29 S C -0.668 173.944 174.600 0.020 0.000 1.234 29 S CA -0.952 57.261 58.200 0.023 0.000 1.028 29 S CB 1.273 64.486 63.200 0.022 0.000 0.988 29 S HN 0.272 nan 8.310 nan 0.000 0.522 30 V N 2.419 122.341 119.914 0.014 0.000 2.709 30 V HA 0.632 4.752 4.120 0.000 0.000 0.308 30 V C -0.500 175.623 176.094 0.050 0.000 1.062 30 V CA -0.876 61.438 62.300 0.023 0.000 0.901 30 V CB 1.651 33.460 31.823 -0.024 0.000 1.003 30 V HN 0.764 nan 8.190 nan 0.000 0.425 31 V N 0.908 120.870 119.914 0.079 0.000 2.680 31 V HA 1.050 5.170 4.120 0.000 0.000 0.309 31 V C -0.124 176.050 176.094 0.133 0.000 1.052 31 V CA -0.843 61.513 62.300 0.094 0.000 0.908 31 V CB 1.682 33.538 31.823 0.054 0.000 1.001 31 V HN 1.281 nan 8.190 nan 0.000 0.431 32 A N 5.466 128.364 122.820 0.130 0.000 2.353 32 A HA 0.945 5.265 4.320 0.000 0.000 0.299 32 A C -0.929 176.693 177.584 0.064 0.000 1.089 32 A CA -0.587 51.481 52.037 0.052 0.000 0.736 32 A CB 1.230 20.303 19.000 0.121 0.000 1.195 32 A HN 1.872 nan 8.150 nan 0.000 0.447 33 L N 0.050 121.289 121.223 0.027 0.000 2.409 33 L HA 0.986 5.326 4.340 0.000 0.000 0.262 33 L C 0.074 177.041 176.870 0.161 0.000 0.992 33 L CA -0.887 54.056 54.840 0.171 0.000 0.817 33 L CB 1.387 43.607 42.059 0.268 0.000 1.350 33 L HN 0.810 nan 8.230 nan 0.000 0.411 34 A N 1.417 124.389 122.820 0.255 0.000 2.407 34 A HA 0.653 4.973 4.320 0.000 0.000 0.248 34 A C -0.739 176.994 177.584 0.248 0.000 1.082 34 A CA 0.288 52.450 52.037 0.209 0.000 0.785 34 A CB -0.046 19.092 19.000 0.230 0.000 1.020 34 A HN 1.216 nan 8.150 nan 0.000 0.489 35 Y N -2.009 118.302 120.300 0.019 0.000 2.744 35 Y HA 0.608 5.159 4.550 0.000 0.000 0.330 35 Y C 0.864 176.754 175.900 -0.016 0.000 1.263 35 Y CA -0.325 57.760 58.100 -0.024 0.000 1.065 35 Y CB 0.759 39.192 38.460 -0.045 0.000 1.306 35 Y HN 0.724 nan 8.280 nan 0.000 0.459 36 A N 1.094 123.865 122.820 -0.082 0.000 1.908 36 A HA 0.015 4.335 4.320 0.000 0.000 0.218 36 A C 1.983 179.281 177.584 -0.476 0.000 1.181 36 A CA 2.266 54.194 52.037 -0.181 0.000 0.627 36 A CB -1.714 17.285 19.000 -0.003 0.000 0.818 36 A HN 1.277 nan 8.150 nan 0.000 0.445 37 G N -1.459 106.695 108.800 -1.077 0.000 2.422 37 G HA2 0.352 4.312 3.960 0.000 0.000 0.218 37 G HA3 0.352 4.312 3.960 0.000 0.000 0.218 37 G C 0.865 175.281 174.900 -0.807 0.000 1.146 37 G CA 1.134 45.685 45.100 -0.915 0.000 0.769 37 G HN 1.656 nan 8.290 nan 0.000 0.547 38 G N -2.048 106.052 108.800 -1.167 0.000 2.362 38 G HA2 0.298 4.258 3.960 0.000 0.000 0.288 38 G HA3 0.298 4.258 3.960 0.000 0.000 0.288 38 G C -1.001 173.753 174.900 -0.244 0.000 1.305 38 G CA -0.333 44.505 45.100 -0.437 0.000 0.910 38 G HN 0.565 nan 8.290 nan 0.000 0.518 39 V N 0.368 120.242 119.914 -0.066 0.000 2.763 39 V HA 0.458 4.578 4.120 0.000 0.000 0.306 39 V C 0.538 176.585 176.094 -0.078 0.000 1.059 39 V CA 0.376 62.630 62.300 -0.076 0.000 1.138 39 V CB 1.121 32.820 31.823 -0.206 0.000 0.940 39 V HN 1.074 nan 8.190 nan 0.000 0.489 40 L N 4.872 126.005 121.223 -0.149 0.000 2.362 40 L HA 0.727 5.067 4.340 0.000 0.000 0.271 40 L C -1.197 175.450 176.870 -0.371 0.000 1.002 40 L CA -0.011 54.724 54.840 -0.176 0.000 0.818 40 L CB 1.710 43.702 42.059 -0.112 0.000 1.298 40 L HN 0.414 nan 8.230 nan 0.000 0.420 41 F N 4.256 124.239 119.950 0.054 0.000 2.467 41 F HA 0.716 5.243 4.527 -0.000 0.000 0.336 41 F C -0.361 175.451 175.800 0.022 0.000 1.123 41 F CA -0.741 57.291 58.000 0.053 0.000 0.964 41 F CB 2.166 41.221 39.000 0.091 0.000 1.136 41 F HN 0.175 nan 8.300 nan 0.000 0.447 42 V N 2.828 122.859 119.914 0.194 0.000 2.577 42 V HA 0.871 4.991 4.120 0.000 0.000 0.303 42 V C -0.572 175.579 176.094 0.096 0.000 1.042 42 V CA -0.813 61.550 62.300 0.106 0.000 0.872 42 V CB 1.491 33.340 31.823 0.043 0.000 0.998 42 V HN 0.912 nan 8.190 nan 0.000 0.423 43 A N 3.110 125.978 122.820 0.080 0.000 2.435 43 A HA 0.764 5.084 4.320 0.000 0.000 0.304 43 A C -0.546 177.068 177.584 0.050 0.000 1.064 43 A CA -0.646 51.427 52.037 0.060 0.000 0.727 43 A CB 1.549 20.584 19.000 0.058 0.000 1.284 43 A HN 0.817 nan 8.150 nan 0.000 0.415 44 E N 1.276 121.501 120.200 0.042 0.000 1.996 44 E HA 0.272 4.622 4.350 0.000 0.000 0.280 44 E C -0.986 175.642 176.600 0.048 0.000 1.092 44 E CA -0.115 56.307 56.400 0.037 0.000 0.862 44 E CB 0.180 29.898 29.700 0.030 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.524 124.252 118.700 0.047 0.000 2.558 45 N HA 0.205 4.945 4.740 0.000 0.000 0.285 45 N C -2.201 173.328 175.510 0.033 0.000 1.112 45 N CA -1.584 51.497 53.050 0.052 0.000 0.857 45 N CB 1.593 40.125 38.487 0.075 0.000 1.376 45 N HN 0.205 nan 8.380 nan 0.000 0.526 46 P HA -0.032 nan 4.420 nan 0.000 0.225 46 P C 0.273 177.574 177.300 0.001 0.000 1.156 46 P CA 0.372 63.478 63.100 0.010 0.000 0.787 46 P CB 0.334 32.036 31.700 0.005 0.000 0.802 47 S N 0.020 115.716 115.700 -0.006 0.000 2.564 47 S HA 0.128 4.598 4.470 0.000 0.000 0.278 47 S C 1.178 175.774 174.600 -0.007 0.000 1.333 47 S CA -0.451 57.734 58.200 -0.025 0.000 1.048 47 S CB 0.521 63.683 63.200 -0.064 0.000 0.900 47 S HN -0.025 nan 8.310 nan 0.000 0.505 48 R N 2.266 122.759 120.500 -0.011 0.000 2.290 48 R HA 0.212 4.552 4.340 0.000 0.000 0.197 48 R C 1.347 177.651 176.300 0.007 0.000 0.913 48 R CA 0.549 56.652 56.100 0.005 0.000 1.040 48 R CB 0.035 30.338 30.300 0.004 0.000 0.992 48 R HN 0.629 nan 8.270 nan 0.000 0.500 49 S N -0.102 115.587 115.700 -0.020 0.000 2.591 49 S HA 0.229 4.699 4.470 0.000 0.000 0.235 49 S C 0.310 174.890 174.600 -0.034 0.000 1.074 49 S CA -0.176 58.009 58.200 -0.023 0.000 0.925 49 S CB 0.396 63.566 63.200 -0.050 0.000 0.818 49 S HN 0.109 nan 8.310 nan 0.000 0.535 50 L N 4.045 125.189 121.223 -0.132 0.000 2.433 50 L HA 0.238 4.578 4.340 0.000 0.000 0.284 50 L C -0.122 176.791 176.870 0.072 0.000 1.120 50 L CA -0.288 54.398 54.840 -0.257 0.000 0.879 50 L CB 0.068 41.682 42.059 -0.742 0.000 1.232 50 L HN 0.205 nan 8.230 nan 0.000 0.454 51 Q N 3.605 123.582 119.800 0.296 0.000 2.288 51 Q HA 0.173 4.513 4.340 0.000 0.000 0.254 51 Q C 0.161 176.476 176.000 0.525 0.000 0.932 51 Q CA -0.080 55.929 55.803 0.343 0.000 0.902 51 Q CB 1.814 30.716 28.738 0.274 0.000 1.203 51 Q HN 0.546 nan 8.270 nan 0.000 0.415 52 K N 1.152 121.766 120.400 0.355 0.000 2.367 52 K HA 0.305 4.625 4.320 0.000 0.000 0.195 52 K C 0.328 176.963 176.600 0.057 0.000 1.060 52 K CA 0.312 56.740 56.287 0.235 0.000 1.022 52 K CB 0.787 33.346 32.500 0.098 0.000 0.894 52 K HN 0.454 nan 8.250 nan 0.000 0.540 53 I N 0.296 120.939 120.570 0.122 0.000 2.509 53 I HA 0.224 4.394 4.170 0.000 0.000 0.293 53 I C -0.472 175.743 176.117 0.164 0.000 1.020 53 I CA -0.674 60.655 61.300 0.048 0.000 1.088 53 I CB 2.153 40.187 38.000 0.057 0.000 1.267 53 I HN -0.157 nan 8.210 nan 0.000 0.430 54 S N 3.560 119.283 115.700 0.037 0.000 2.588 54 S HA 0.301 4.771 4.470 0.000 0.000 0.269 54 S C -1.366 172.784 174.600 -0.749 0.000 1.157 54 S CA -0.722 57.297 58.200 -0.301 0.000 0.824 54 S CB 1.719 64.851 63.200 -0.113 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.815 121.318 120.200 -1.162 0.000 2.338 55 E HA 0.359 4.709 4.350 0.000 0.000 0.272 55 E C 0.152 176.592 176.600 -0.265 0.000 1.029 55 E CA -0.260 55.656 56.400 -0.808 0.000 0.872 55 E CB 0.648 29.947 29.700 -0.668 0.000 1.015 55 E HN 0.634 nan 8.360 nan 0.000 0.417 56 L N 3.622 124.816 121.223 -0.049 0.000 2.435 56 L HA 0.249 4.589 4.340 0.000 0.000 0.195 56 L C 0.057 177.045 176.870 0.197 0.000 1.072 56 L CA 0.089 54.973 54.840 0.073 0.000 0.833 56 L CB 0.392 42.553 42.059 0.171 0.000 1.081 56 L HN 0.601 nan 8.230 nan 0.000 0.485 57 Y N -1.020 119.300 120.300 0.032 0.000 2.900 57 Y HA 0.123 4.672 4.550 -0.000 0.000 0.318 57 Y C 0.422 176.362 175.900 0.066 0.000 1.457 57 Y CA -1.042 57.087 58.100 0.048 0.000 1.082 57 Y CB 0.586 39.086 38.460 0.066 0.000 1.419 57 Y HN -0.087 nan 8.280 nan 0.000 0.459 58 D N 0.364 120.688 120.400 -0.126 0.000 2.230 58 D HA -0.202 4.438 4.640 0.000 0.000 0.189 58 D C 1.113 177.457 176.300 0.073 0.000 1.006 58 D CA 1.996 55.975 54.000 -0.036 0.000 0.853 58 D CB 0.096 40.900 40.800 0.007 0.000 0.959 58 D HN 0.331 nan 8.370 nan 0.000 0.449 59 R N -0.281 120.278 120.500 0.097 0.000 2.509 59 R HA 0.264 4.604 4.340 0.000 0.000 0.300 59 R C -0.312 176.080 176.300 0.154 0.000 0.985 59 R CA -0.121 56.015 56.100 0.061 0.000 1.092 59 R CB 0.487 30.705 30.300 -0.137 0.000 1.237 59 R HN 0.072 nan 8.270 nan 0.000 0.546 60 V N 0.239 120.284 119.914 0.218 0.000 2.513 60 V HA 0.733 4.853 4.120 0.000 0.000 0.299 60 V C 0.570 176.837 176.094 0.288 0.000 1.035 60 V CA -0.934 61.522 62.300 0.258 0.000 0.889 60 V CB 1.839 33.812 31.823 0.250 0.000 0.988 60 V HN 0.268 nan 8.190 nan 0.000 0.440 61 G N 2.228 111.250 108.800 0.369 0.000 2.511 61 G HA2 0.746 4.706 3.960 0.000 0.000 0.318 61 G HA3 0.746 4.706 3.960 0.000 0.000 0.318 61 G C -1.822 173.262 174.900 0.307 0.000 1.210 61 G CA -0.524 44.804 45.100 0.379 0.000 0.969 61 G HN 0.507 nan 8.290 nan 0.000 0.484 62 F N 0.462 120.336 119.950 -0.127 0.000 2.576 62 F HA 0.774 5.301 4.527 0.000 0.000 0.313 62 F C -0.274 175.273 175.800 -0.422 0.000 1.078 62 F CA -0.693 57.204 58.000 -0.171 0.000 0.921 62 F CB 2.364 41.303 39.000 -0.102 0.000 1.232 62 F HN 0.788 nan 8.300 nan 0.000 0.459 63 A N 3.599 125.863 122.820 -0.927 0.000 2.517 63 A HA 0.926 5.246 4.320 0.000 0.000 0.297 63 A C -1.871 175.126 177.584 -0.979 0.000 1.050 63 A CA -0.056 51.527 52.037 -0.757 0.000 0.694 63 A CB 1.132 19.880 19.000 -0.419 0.000 1.277 63 A HN 1.633 nan 8.150 nan 0.000 0.400 64 A N 0.475 122.766 122.820 -0.882 0.000 2.587 64 A HA 1.033 5.353 4.320 0.000 0.000 0.293 64 A C -0.481 176.599 177.584 -0.839 0.000 1.087 64 A CA -0.065 51.405 52.037 -0.946 0.000 0.692 64 A CB 1.459 19.728 19.000 -1.220 0.000 1.291 64 A HN 2.609 nan 8.150 nan 0.000 0.407 65 A N -0.217 122.275 122.820 -0.547 0.000 2.449 65 A HA 1.002 5.322 4.320 0.000 0.000 0.302 65 A C 0.253 177.836 177.584 -0.001 0.000 1.048 65 A CA 0.276 52.175 52.037 -0.230 0.000 0.708 65 A CB 1.211 20.152 19.000 -0.098 0.000 1.274 65 A HN 2.862 nan 8.150 nan 0.000 0.410 66 G N 0.652 109.589 108.800 0.228 0.000 2.250 66 G HA2 0.163 4.123 3.960 0.000 0.000 0.252 66 G HA3 0.163 4.123 3.960 0.000 0.000 0.252 66 G C -0.639 174.483 174.900 0.370 0.000 1.325 66 G CA -0.361 44.907 45.100 0.279 0.000 1.091 66 G HN 0.847 nan 8.290 nan 0.000 0.476 67 K N 0.387 120.906 120.400 0.199 0.000 2.349 67 K HA 0.433 4.753 4.320 0.000 0.000 0.288 67 K C 1.198 177.649 176.600 -0.248 0.000 1.058 67 K CA -0.299 56.001 56.287 0.021 0.000 0.953 67 K CB 0.277 32.742 32.500 -0.057 0.000 0.997 67 K HN 0.412 nan 8.250 nan 0.000 0.477 68 F N 5.061 124.697 119.950 -0.523 0.000 2.043 68 F HA -0.331 4.196 4.527 0.000 0.000 0.297 68 F C 1.685 176.995 175.800 -0.816 0.000 1.121 68 F CA 2.645 60.015 58.000 -1.051 0.000 1.199 68 F CB -0.361 38.317 39.000 -0.536 0.000 0.968 68 F HN 0.843 nan 8.300 nan 0.000 0.478 69 N N -0.590 117.872 118.700 -0.398 0.000 2.258 69 N HA -0.226 4.514 4.740 0.000 0.000 0.187 69 N C 1.447 176.685 175.510 -0.453 0.000 1.012 69 N CA 1.785 54.618 53.050 -0.362 0.000 0.870 69 N CB -0.609 37.788 38.487 -0.149 0.000 0.977 69 N HN 0.533 nan 8.380 nan 0.000 0.434 70 E N -0.197 119.687 120.200 -0.528 0.000 2.086 70 E HA -0.082 4.268 4.350 0.000 0.000 0.190 70 E C 1.454 177.893 176.600 -0.268 0.000 0.975 70 E CA 1.072 57.089 56.400 -0.639 0.000 0.813 70 E CB -0.175 28.973 29.700 -0.920 0.000 0.768 70 E HN 0.690 nan 8.360 nan 0.000 0.457 71 F N 0.580 120.407 119.950 -0.205 0.000 2.615 71 F HA 0.159 4.686 4.527 -0.000 0.000 0.297 71 F C 1.544 177.269 175.800 -0.124 0.000 1.124 71 F CA 0.602 58.569 58.000 -0.054 0.000 1.451 71 F CB -0.354 38.663 39.000 0.029 0.000 1.103 71 F HN -0.151 nan 8.300 nan 0.000 0.569 72 D N 0.751 120.893 120.400 -0.430 0.000 2.183 72 D HA -0.175 4.465 4.640 0.000 0.000 0.203 72 D C 1.975 178.151 176.300 -0.207 0.000 0.969 72 D CA 1.176 54.918 54.000 -0.431 0.000 0.842 72 D CB -0.241 39.988 40.800 -0.951 0.000 0.957 72 D HN 0.254 nan 8.370 nan 0.000 0.484 73 N N -0.555 118.053 118.700 -0.153 0.000 2.166 73 N HA -0.076 4.664 4.740 0.000 0.000 0.186 73 N C 1.663 177.215 175.510 0.070 0.000 1.019 73 N CA 0.960 54.000 53.050 -0.016 0.000 0.856 73 N CB -0.082 38.436 38.487 0.052 0.000 0.993 73 N HN 0.221 nan 8.380 nan 0.000 0.426 74 L N -0.351 120.954 121.223 0.136 0.000 2.179 74 L HA 0.022 4.362 4.340 0.000 0.000 0.208 74 L C 2.581 179.508 176.870 0.094 0.000 1.096 74 L CA 0.536 55.510 54.840 0.223 0.000 0.779 74 L CB -0.338 41.887 42.059 0.277 0.000 0.922 74 L HN 0.221 nan 8.230 nan 0.000 0.443 75 R N 0.526 120.896 120.500 -0.216 0.000 2.075 75 R HA -0.127 4.213 4.340 0.000 0.000 0.232 75 R C 2.465 178.610 176.300 -0.259 0.000 1.126 75 R CA 1.258 56.973 56.100 -0.641 0.000 0.963 75 R CB 0.005 29.907 30.300 -0.664 0.000 0.858 75 R HN 0.266 nan 8.270 nan 0.000 0.435 76 R N -0.755 119.667 120.500 -0.130 0.000 2.066 76 R HA -0.060 4.280 4.340 0.000 0.000 0.232 76 R C 2.358 178.650 176.300 -0.013 0.000 1.131 76 R CA 1.375 57.438 56.100 -0.062 0.000 0.955 76 R CB -0.518 29.757 30.300 -0.042 0.000 0.851 76 R HN 0.360 nan 8.270 nan 0.000 0.432 77 G N -0.088 108.726 108.800 0.024 0.000 2.448 77 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 77 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 77 G C 1.396 176.318 174.900 0.037 0.000 1.127 77 G CA 0.805 45.934 45.100 0.048 0.000 0.766 77 G HN 0.461 nan 8.290 nan 0.000 0.552 78 G N 0.749 109.563 108.800 0.024 0.000 2.408 78 G HA2 -0.035 3.925 3.960 0.000 0.000 0.215 78 G HA3 -0.035 3.925 3.960 0.000 0.000 0.215 78 G C 1.704 176.625 174.900 0.035 0.000 1.156 78 G CA 0.444 45.513 45.100 -0.052 0.000 0.793 78 G HN 0.427 nan 8.290 nan 0.000 0.535 79 I N 0.072 120.651 120.570 0.016 0.000 2.353 79 I HA -0.125 4.045 4.170 0.000 0.000 0.248 79 I C 2.774 178.926 176.117 0.059 0.000 1.119 79 I CA 1.027 62.350 61.300 0.040 0.000 1.417 79 I CB -0.005 37.989 38.000 -0.011 0.000 1.078 79 I HN 0.156 nan 8.210 nan 0.000 0.421 80 Q N 0.713 120.542 119.800 0.048 0.000 2.124 80 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 80 Q C 1.998 178.033 176.000 0.058 0.000 0.977 80 Q CA 1.898 57.728 55.803 0.045 0.000 0.850 80 Q CB -0.366 28.398 28.738 0.043 0.000 0.901 80 Q HN 0.490 nan 8.270 nan 0.000 0.429 81 F N -0.071 119.842 119.950 -0.061 0.000 2.128 81 F HA 0.016 4.544 4.527 0.000 0.000 0.295 81 F C 1.940 177.687 175.800 -0.088 0.000 1.100 81 F CA 1.412 59.363 58.000 -0.082 0.000 1.260 81 F CB -0.668 38.246 39.000 -0.144 0.000 1.009 81 F HN 0.120 nan 8.300 nan 0.000 0.476 82 A N 0.036 122.852 122.820 -0.007 0.000 1.908 82 A HA -0.218 4.102 4.320 0.000 0.000 0.218 82 A C 1.915 179.364 177.584 -0.226 0.000 1.181 82 A CA 2.181 54.104 52.037 -0.190 0.000 0.627 82 A CB -1.041 17.939 19.000 -0.034 0.000 0.818 82 A HN 0.462 nan 8.150 nan 0.000 0.445 83 D N -0.969 119.446 120.400 0.024 0.000 2.149 83 D HA -0.051 4.589 4.640 0.000 0.000 0.201 83 D C 2.015 178.341 176.300 0.044 0.000 0.972 83 D CA 1.655 55.738 54.000 0.138 0.000 0.835 83 D CB -0.522 40.350 40.800 0.120 0.000 0.966 83 D HN 0.393 nan 8.370 nan 0.000 0.476 84 T N 0.872 115.387 114.554 -0.066 0.000 2.777 84 T HA -0.078 4.272 4.350 0.000 0.000 0.266 84 T C 1.928 176.579 174.700 -0.080 0.000 1.040 84 T CA 0.713 62.775 62.100 -0.064 0.000 1.141 84 T CB 0.181 68.975 68.868 -0.122 0.000 0.868 84 T HN 0.024 nan 8.240 nan 0.000 0.444 85 R N 0.780 121.120 120.500 -0.265 0.000 2.075 85 R HA 0.048 4.388 4.340 0.000 0.000 0.232 85 R C 2.819 179.115 176.300 -0.007 0.000 1.126 85 R CA 1.384 57.372 56.100 -0.187 0.000 0.963 85 R CB -1.248 28.763 30.300 -0.483 0.000 0.858 85 R HN 0.484 nan 8.270 nan 0.000 0.435 86 G N -0.578 108.179 108.800 -0.073 0.000 2.443 86 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 86 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 86 G C 1.352 176.348 174.900 0.160 0.000 1.131 86 G CA 0.371 45.512 45.100 0.068 0.000 0.775 86 G HN 0.338 nan 8.290 nan 0.000 0.547 87 Y N 1.517 121.826 120.300 0.015 0.000 2.269 87 Y HA 0.325 4.875 4.550 0.000 0.000 0.294 87 Y C 2.761 178.613 175.900 -0.080 0.000 1.120 87 Y CA 0.845 58.938 58.100 -0.012 0.000 1.159 87 Y CB -0.140 38.309 38.460 -0.019 0.000 1.024 87 Y HN 0.198 nan 8.280 nan 0.000 0.532 88 A N -1.366 121.369 122.820 -0.141 0.000 2.067 88 A HA 0.015 4.335 4.320 0.000 0.000 0.217 88 A C 0.889 178.053 177.584 -0.700 0.000 1.156 88 A CA 1.228 53.012 52.037 -0.421 0.000 0.683 88 A CB -0.554 18.221 19.000 -0.375 0.000 0.808 88 A HN 0.557 nan 8.150 nan 0.000 0.455 89 Y N -0.327 119.899 120.300 -0.123 0.000 2.797 89 Y HA 0.398 4.948 4.550 0.000 0.000 0.120 89 Y C -0.115 175.738 175.900 -0.078 0.000 0.876 89 Y CA -0.124 57.918 58.100 -0.097 0.000 1.835 89 Y CB 0.094 38.502 38.460 -0.086 0.000 1.190 89 Y HN 0.354 nan 8.280 nan 0.000 0.295 90 D N -1.874 118.615 120.400 0.149 0.000 2.596 90 D HA 0.351 4.991 4.640 0.000 0.000 0.262 90 D C -0.081 176.292 176.300 0.122 0.000 1.210 90 D CA -0.830 53.224 54.000 0.090 0.000 0.873 90 D CB 1.103 41.944 40.800 0.067 0.000 1.408 90 D HN 0.037 nan 8.370 nan 0.000 0.441 91 R N -0.560 120.040 120.500 0.167 0.000 2.148 91 R HA 0.003 4.343 4.340 0.000 0.000 0.227 91 R C 1.792 178.257 176.300 0.276 0.000 1.103 91 R CA 0.729 57.012 56.100 0.304 0.000 0.983 91 R CB -0.099 30.394 30.300 0.323 0.000 0.874 91 R HN 0.399 nan 8.270 nan 0.000 0.451 92 R N 0.909 121.505 120.500 0.160 0.000 2.276 92 R HA -0.106 4.234 4.340 0.000 0.000 0.203 92 R C 1.285 177.636 176.300 0.085 0.000 1.017 92 R CA 1.040 57.215 56.100 0.126 0.000 1.010 92 R CB 0.018 30.313 30.300 -0.008 0.000 0.900 92 R HN 0.123 nan 8.270 nan 0.000 0.469 93 D N -0.556 119.866 120.400 0.036 0.000 2.178 93 D HA -0.089 4.551 4.640 0.000 0.000 0.202 93 D C -0.105 176.156 176.300 -0.065 0.000 0.974 93 D CA 0.576 54.553 54.000 -0.037 0.000 0.841 93 D CB 0.312 41.069 40.800 -0.070 0.000 0.953 93 D HN -0.058 nan 8.370 nan 0.000 0.478 94 V N 1.844 121.695 119.914 -0.104 0.000 2.397 94 V HA 0.272 4.392 4.120 0.000 0.000 0.262 94 V C 0.622 176.717 176.094 0.001 0.000 1.047 94 V CA 0.262 62.459 62.300 -0.171 0.000 1.003 94 V CB 0.195 31.648 31.823 -0.616 0.000 1.037 94 V HN 0.323 nan 8.190 nan 0.000 0.480 95 T N 1.442 116.007 114.554 0.017 0.000 2.926 95 T HA 0.598 4.948 4.350 0.000 0.000 0.289 95 T C 1.265 175.994 174.700 0.048 0.000 1.054 95 T CA -0.014 62.125 62.100 0.065 0.000 1.015 95 T CB 1.868 70.769 68.868 0.056 0.000 1.167 95 T HN 0.505 nan 8.240 nan 0.000 0.526 96 G N -0.130 108.726 108.800 0.093 0.000 2.408 96 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 96 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 96 G C 1.469 176.237 174.900 -0.219 0.000 1.150 96 G CA 0.532 45.686 45.100 0.090 0.000 0.776 96 G HN 0.807 nan 8.290 nan 0.000 0.542 97 R N 0.021 120.366 120.500 -0.258 0.000 2.091 97 R HA -0.100 4.240 4.340 0.000 0.000 0.238 97 R C 2.567 178.681 176.300 -0.311 0.000 1.136 97 R CA 1.855 57.677 56.100 -0.463 0.000 0.959 97 R CB -0.323 29.883 30.300 -0.156 0.000 0.856 97 R HN 0.505 nan 8.270 nan 0.000 0.437 98 Q N 0.257 119.959 119.800 -0.163 0.000 2.046 98 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 98 Q C 2.235 178.129 176.000 -0.177 0.000 0.975 98 Q CA 1.478 57.214 55.803 -0.113 0.000 0.836 98 Q CB -0.012 28.719 28.738 -0.013 0.000 0.896 98 Q HN 0.375 nan 8.270 nan 0.000 0.428 99 L N -0.031 121.102 121.223 -0.149 0.000 2.093 99 L HA -0.141 4.199 4.340 0.000 0.000 0.208 99 L C 2.464 179.191 176.870 -0.238 0.000 1.085 99 L CA 0.968 55.668 54.840 -0.233 0.000 0.755 99 L CB -0.432 41.591 42.059 -0.059 0.000 0.904 99 L HN 0.274 nan 8.230 nan 0.000 0.435 100 A N -0.169 122.555 122.820 -0.161 0.000 1.898 100 A HA -0.228 4.092 4.320 0.000 0.000 0.216 100 A C 2.147 179.654 177.584 -0.127 0.000 1.181 100 A CA 1.833 53.809 52.037 -0.102 0.000 0.620 100 A CB -0.600 18.152 19.000 -0.414 0.000 0.819 100 A HN 0.429 nan 8.150 nan 0.000 0.442 101 N N 0.331 118.898 118.700 -0.221 0.000 2.166 101 N HA -0.118 4.622 4.740 0.000 0.000 0.186 101 N C 1.620 177.000 175.510 -0.217 0.000 1.019 101 N CA 1.719 54.654 53.050 -0.190 0.000 0.856 101 N CB -0.278 38.095 38.487 -0.189 0.000 0.993 101 N HN 0.207 nan 8.380 nan 0.000 0.426 102 V N 0.355 120.054 119.914 -0.358 0.000 2.453 102 V HA -0.172 3.948 4.120 0.000 0.000 0.247 102 V C 1.745 177.642 176.094 -0.329 0.000 1.048 102 V CA 1.154 63.149 62.300 -0.508 0.000 1.049 102 V CB -0.724 30.484 31.823 -1.025 0.000 0.672 102 V HN 0.234 nan 8.190 nan 0.000 0.457 103 Y N 0.660 120.853 120.300 -0.179 0.000 2.263 103 Y HA -0.021 4.529 4.550 0.000 0.000 0.292 103 Y C 2.504 178.355 175.900 -0.081 0.000 1.130 103 Y CA 0.689 58.737 58.100 -0.086 0.000 1.179 103 Y CB -1.016 37.438 38.460 -0.010 0.000 0.998 103 Y HN 0.188 nan 8.280 nan 0.000 0.532 104 A N -0.500 122.352 122.820 0.054 0.000 1.902 104 A HA -0.251 4.069 4.320 0.000 0.000 0.217 104 A C 2.144 179.704 177.584 -0.039 0.000 1.181 104 A CA 1.837 53.866 52.037 -0.014 0.000 0.623 104 A CB -0.637 18.335 19.000 -0.047 0.000 0.818 104 A HN 0.399 nan 8.150 nan 0.000 0.443 105 Q N -0.505 119.256 119.800 -0.066 0.000 2.079 105 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 105 Q C 2.103 178.071 176.000 -0.055 0.000 0.974 105 Q CA 2.416 58.175 55.803 -0.074 0.000 0.840 105 Q CB -0.521 28.148 28.738 -0.116 0.000 0.898 105 Q HN 0.633 nan 8.270 nan 0.000 0.430 106 T N 0.436 114.961 114.554 -0.048 0.000 2.737 106 T HA -0.070 4.280 4.350 0.000 0.000 0.265 106 T C 1.733 176.409 174.700 -0.040 0.000 1.038 106 T CA 1.172 63.249 62.100 -0.038 0.000 1.144 106 T CB -0.294 68.575 68.868 0.000 0.000 0.866 106 T HN 0.188 nan 8.240 nan 0.000 0.434 107 L N 0.815 122.037 121.223 -0.002 0.000 2.083 107 L HA -0.004 4.336 4.340 0.000 0.000 0.209 107 L C 2.984 179.869 176.870 0.025 0.000 1.083 107 L CA 1.261 56.102 54.840 0.001 0.000 0.752 107 L CB -0.876 41.204 42.059 0.035 0.000 0.899 107 L HN 0.388 nan 8.230 nan 0.000 0.433 108 G N -1.090 107.710 108.800 0.000 0.000 2.422 108 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 108 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 108 G C 1.569 176.515 174.900 0.077 0.000 1.146 108 G CA 1.207 46.320 45.100 0.023 0.000 0.769 108 G HN 0.280 nan 8.290 nan 0.000 0.547 109 T N 1.102 115.671 114.554 0.024 0.000 2.857 109 T HA 0.047 4.397 4.350 0.000 0.000 0.266 109 T C 2.383 177.088 174.700 0.008 0.000 1.048 109 T CA 0.597 62.704 62.100 0.012 0.000 1.139 109 T CB -0.058 68.797 68.868 -0.021 0.000 0.874 109 T HN 0.240 nan 8.240 nan 0.000 0.455 110 I N 0.324 120.879 120.570 -0.025 0.000 2.202 110 I HA -0.097 4.073 4.170 0.000 0.000 0.242 110 I C 2.070 178.215 176.117 0.048 0.000 1.091 110 I CA 1.210 62.466 61.300 -0.074 0.000 1.368 110 I CB -0.343 37.478 38.000 -0.298 0.000 1.058 110 I HN 0.137 nan 8.210 nan 0.000 0.410 111 F N 1.412 121.349 119.950 -0.022 0.000 2.202 111 F HA -0.241 4.286 4.527 0.000 0.000 0.301 111 F C 2.353 178.168 175.800 0.025 0.000 1.082 111 F CA 1.818 59.840 58.000 0.036 0.000 1.313 111 F CB -0.253 38.784 39.000 0.062 0.000 1.024 111 F HN -0.028 nan 8.300 nan 0.000 0.495 112 T N -1.119 113.499 114.554 0.107 0.000 2.866 112 T HA -0.039 4.311 4.350 0.000 0.000 0.250 112 T C 1.604 176.291 174.700 -0.022 0.000 1.033 112 T CA 1.168 63.288 62.100 0.032 0.000 1.145 112 T CB -0.065 68.851 68.868 0.079 0.000 0.866 112 T HN 0.029 nan 8.240 nan 0.000 0.434 113 E N 1.217 121.411 120.200 -0.011 0.000 2.060 113 E HA 0.143 4.493 4.350 0.000 0.000 0.189 113 E C 0.906 177.491 176.600 -0.026 0.000 0.974 113 E CA 0.575 56.964 56.400 -0.019 0.000 0.808 113 E CB 0.044 29.736 29.700 -0.013 0.000 0.768 113 E HN 0.477 nan 8.360 nan 0.000 0.453 114 Q N -0.270 119.514 119.800 -0.027 0.000 2.327 114 Q HA 0.295 4.635 4.340 0.000 0.000 0.254 114 Q C 0.916 176.902 176.000 -0.023 0.000 0.952 114 Q CA 0.139 55.934 55.803 -0.014 0.000 0.884 114 Q CB 1.433 30.173 28.738 0.002 0.000 1.224 114 Q HN 0.223 nan 8.270 nan 0.000 0.422 115 A N 3.591 126.405 122.820 -0.011 0.000 1.948 115 A HA -0.180 4.140 4.320 0.000 0.000 0.220 115 A C 0.829 178.399 177.584 -0.023 0.000 1.177 115 A CA 1.541 53.566 52.037 -0.021 0.000 0.636 115 A CB 0.070 19.065 19.000 -0.007 0.000 0.815 115 A HN 0.579 nan 8.150 nan 0.000 0.449 116 K N 0.246 120.654 120.400 0.013 0.000 2.426 116 K HA 0.391 4.711 4.320 0.000 0.000 0.254 116 K C -3.055 173.602 176.600 0.095 0.000 0.936 116 K CA -2.364 53.943 56.287 0.032 0.000 0.801 116 K CB 1.959 34.488 32.500 0.049 0.000 1.139 116 K HN 0.052 nan 8.250 nan 0.000 0.424 117 P HA 0.037 nan 4.420 nan 0.000 0.274 117 P C -0.877 176.637 177.300 0.356 0.000 1.237 117 P CA -0.324 62.909 63.100 0.221 0.000 0.793 117 P CB 0.442 32.296 31.700 0.257 0.000 0.977 118 Y N 0.498 120.900 120.300 0.170 0.000 2.436 118 Y HA 0.061 4.611 4.550 -0.000 0.000 0.336 118 Y C 1.318 177.306 175.900 0.146 0.000 1.049 118 Y CA -0.206 57.977 58.100 0.139 0.000 1.294 118 Y CB -0.110 38.435 38.460 0.142 0.000 1.179 118 Y HN 0.373 nan 8.280 nan 0.000 0.520 119 E N 3.448 123.747 120.200 0.165 0.000 2.148 119 E HA 0.287 4.637 4.350 0.000 0.000 0.308 119 E C -0.661 176.024 176.600 0.142 0.000 1.278 119 E CA -0.265 56.197 56.400 0.103 0.000 1.368 119 E CB -0.108 29.615 29.700 0.039 0.000 1.229 119 E HN 0.385 nan 8.360 nan 0.000 0.494 120 V N -1.998 118.042 119.914 0.211 0.000 3.114 120 V HA 0.581 4.701 4.120 0.000 0.000 0.308 120 V C -0.739 175.451 176.094 0.160 0.000 1.168 120 V CA -1.079 61.340 62.300 0.198 0.000 1.015 120 V CB 2.466 34.436 31.823 0.245 0.000 1.050 120 V HN 0.218 nan 8.190 nan 0.000 0.433 121 E N 1.565 121.794 120.200 0.049 0.000 2.274 121 E HA 0.681 5.031 4.350 0.000 0.000 0.269 121 E C -1.745 174.767 176.600 -0.147 0.000 0.891 121 E CA -0.655 55.742 56.400 -0.003 0.000 0.784 121 E CB 2.048 31.761 29.700 0.022 0.000 1.225 121 E HN 0.816 nan 8.360 nan 0.000 0.412 122 L N 2.353 123.467 121.223 -0.181 0.000 2.330 122 L HA 0.693 5.033 4.340 0.000 0.000 0.271 122 L C -0.559 176.159 176.870 -0.252 0.000 1.013 122 L CA -1.200 53.428 54.840 -0.355 0.000 0.816 122 L CB 1.921 43.725 42.059 -0.426 0.000 1.287 122 L HN 0.535 nan 8.230 nan 0.000 0.435 123 C N 2.425 121.525 119.300 -0.334 0.000 2.397 123 C HA 0.745 5.205 4.460 0.000 0.000 0.325 123 C C -0.459 174.515 174.990 -0.026 0.000 1.201 123 C CA -0.326 58.632 59.018 -0.100 0.000 1.377 123 C CB 1.017 28.755 27.740 -0.003 0.000 2.038 123 C HN 0.568 nan 8.230 nan 0.000 0.457 124 V N 5.867 125.884 119.914 0.172 0.000 2.384 124 V HA 0.816 4.936 4.120 0.000 0.000 0.287 124 V C 0.484 176.808 176.094 0.384 0.000 1.020 124 V CA -0.022 62.461 62.300 0.306 0.000 0.850 124 V CB 1.353 33.379 31.823 0.338 0.000 0.987 124 V HN 1.133 nan 8.190 nan 0.000 0.436 125 A N 4.225 127.289 122.820 0.406 0.000 2.374 125 A HA 0.888 5.208 4.320 0.000 0.000 0.317 125 A C -0.674 177.098 177.584 0.313 0.000 1.094 125 A CA -0.612 51.634 52.037 0.347 0.000 0.765 125 A CB 1.678 20.881 19.000 0.338 0.000 1.268 125 A HN 0.799 nan 8.150 nan 0.000 0.438 126 E N 1.025 121.364 120.200 0.231 0.000 2.292 126 E HA 0.573 4.923 4.350 0.000 0.000 0.272 126 E C -1.021 175.645 176.600 0.110 0.000 0.881 126 E CA -0.677 55.834 56.400 0.185 0.000 0.754 126 E CB 2.029 31.850 29.700 0.201 0.000 1.201 126 E HN 0.770 nan 8.360 nan 0.000 0.425 127 V N 0.449 120.409 119.914 0.077 0.000 3.177 127 V HA 0.912 5.032 4.120 0.000 0.000 0.319 127 V C 0.262 176.359 176.094 0.005 0.000 1.125 127 V CA -0.604 61.716 62.300 0.032 0.000 1.029 127 V CB 1.151 32.988 31.823 0.023 0.000 1.119 127 V HN 0.798 nan 8.190 nan 0.000 0.452 128 A N 0.192 123.020 122.820 0.013 0.000 2.366 128 A HA 0.423 4.743 4.320 0.000 0.000 0.249 128 A C 0.341 177.940 177.584 0.026 0.000 1.084 128 A CA -0.343 51.719 52.037 0.041 0.000 0.794 128 A CB -0.353 18.677 19.000 0.050 0.000 1.034 128 A HN 0.997 nan 8.150 nan 0.000 0.491 129 H N -0.768 118.354 119.070 0.087 0.000 2.603 129 H HA 0.083 4.639 4.556 0.000 0.000 0.370 129 H C -0.588 174.818 175.328 0.131 0.000 1.225 129 H CA 0.439 56.558 56.048 0.118 0.000 1.410 129 H CB 0.407 30.234 29.762 0.107 0.000 1.495 129 H HN 0.662 nan 8.280 nan 0.000 0.602 130 Y N 0.464 120.860 120.300 0.159 0.000 2.805 130 Y HA 0.014 4.564 4.550 -0.000 0.000 0.331 130 Y C 1.355 177.303 175.900 0.080 0.000 1.241 130 Y CA 1.266 59.421 58.100 0.092 0.000 1.546 130 Y CB -0.139 38.368 38.460 0.078 0.000 1.248 130 Y HN 0.958 nan 8.280 nan 0.000 0.559 131 G N 3.792 112.289 108.800 -0.504 0.000 2.148 131 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 131 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 131 G C -0.003 174.808 174.900 -0.148 0.000 0.981 131 G CA 0.281 45.139 45.100 -0.403 0.000 0.670 131 G HN 0.622 nan 8.290 nan 0.000 0.528 132 E N -0.095 120.070 120.200 -0.059 0.000 2.221 132 E HA 0.568 4.918 4.350 0.000 0.000 0.268 132 E C -0.525 176.071 176.600 -0.007 0.000 0.933 132 E CA -0.520 55.877 56.400 -0.005 0.000 0.809 132 E CB 1.262 30.998 29.700 0.061 0.000 1.190 132 E HN 0.098 nan 8.360 nan 0.000 0.406 133 T N 2.692 117.244 114.554 -0.003 0.000 2.770 133 T HA 0.382 4.732 4.350 0.000 0.000 0.297 133 T C -0.459 174.247 174.700 0.011 0.000 0.997 133 T CA -0.505 61.593 62.100 -0.004 0.000 0.949 133 T CB 0.393 69.255 68.868 -0.011 0.000 0.941 133 T HN 0.275 nan 8.240 nan 0.000 0.457 134 K N 2.428 122.836 120.400 0.014 0.000 2.561 134 K HA 0.428 4.748 4.320 0.000 0.000 0.254 134 K C -0.932 175.674 176.600 0.011 0.000 0.942 134 K CA -0.924 55.376 56.287 0.022 0.000 0.818 134 K CB 2.014 34.542 32.500 0.047 0.000 1.306 134 K HN 0.424 nan 8.250 nan 0.000 0.435 135 R N 3.933 124.437 120.500 0.006 0.000 2.442 135 R HA 0.230 4.570 4.340 0.000 0.000 0.291 135 R C -2.333 173.964 176.300 -0.006 0.000 1.069 135 R CA -0.847 55.252 56.100 -0.002 0.000 1.022 135 R CB 0.440 30.736 30.300 -0.007 0.000 0.976 135 R HN 0.326 nan 8.270 nan 0.000 0.443 136 P HA -0.037 nan 4.420 nan 0.000 0.264 136 P C -1.159 176.116 177.300 -0.042 0.000 1.183 136 P CA 0.394 63.487 63.100 -0.011 0.000 0.763 136 P CB 0.608 32.298 31.700 -0.016 0.000 0.807 137 E N 1.907 122.088 120.200 -0.032 0.000 2.183 137 E HA 0.502 4.852 4.350 0.000 0.000 0.271 137 E C -0.959 175.535 176.600 -0.176 0.000 0.919 137 E CA -0.606 55.708 56.400 -0.144 0.000 0.781 137 E CB 0.971 30.644 29.700 -0.045 0.000 1.140 137 E HN 0.228 nan 8.360 nan 0.000 0.402 138 L N 3.289 124.283 121.223 -0.381 0.000 2.385 138 L HA 0.437 4.777 4.340 0.000 0.000 0.273 138 L C -1.387 175.209 176.870 -0.457 0.000 0.990 138 L CA -0.507 54.187 54.840 -0.243 0.000 0.821 138 L CB 0.912 42.890 42.059 -0.135 0.000 1.279 138 L HN 0.496 nan 8.230 nan 0.000 0.412 139 Y N 1.713 122.024 120.300 0.019 0.000 2.409 139 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 139 Y C -0.041 175.851 175.900 -0.013 0.000 0.973 139 Y CA -0.737 57.362 58.100 -0.001 0.000 1.064 139 Y CB 2.015 40.489 38.460 0.023 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.582 124.140 120.500 0.096 0.000 2.343 140 R HA 0.683 5.023 4.340 0.000 0.000 0.320 140 R C -1.937 174.374 176.300 0.018 0.000 0.956 140 R CA -0.638 55.477 56.100 0.024 0.000 0.836 140 R CB 0.545 30.832 30.300 -0.022 0.000 1.151 140 R HN 0.732 nan 8.270 nan 0.000 0.450 141 I N 3.749 124.313 120.570 -0.011 0.000 2.406 141 I HA 0.249 4.419 4.170 0.000 0.000 0.290 141 I C 0.405 176.481 176.117 -0.068 0.000 0.999 141 I CA -0.350 60.932 61.300 -0.030 0.000 1.124 141 I CB 2.097 40.099 38.000 0.004 0.000 1.289 141 I HN 0.654 nan 8.210 nan 0.000 0.441 142 T N 1.280 115.758 114.554 -0.127 0.000 2.936 142 T HA 0.328 4.678 4.350 0.000 0.000 0.282 142 T C 1.238 175.810 174.700 -0.213 0.000 1.003 142 T CA -0.470 61.519 62.100 -0.185 0.000 1.005 142 T CB 0.636 69.282 68.868 -0.371 0.000 1.097 142 T HN 0.595 nan 8.240 nan 0.000 0.532 143 Y N 0.659 120.936 120.300 -0.039 0.000 2.271 143 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 143 Y C 1.661 177.474 175.900 -0.145 0.000 1.189 143 Y CA 1.628 59.728 58.100 0.000 0.000 1.229 143 Y CB -1.102 37.407 38.460 0.082 0.000 0.973 143 Y HN 0.682 nan 8.280 nan 0.000 0.537 144 D N -1.056 118.910 120.400 -0.723 0.000 2.360 144 D HA 0.175 4.815 4.640 0.000 0.000 0.210 144 D C 1.752 177.764 176.300 -0.481 0.000 1.047 144 D CA 0.641 54.061 54.000 -0.966 0.000 0.854 144 D CB 0.100 40.104 40.800 -1.327 0.000 0.936 144 D HN 0.552 nan 8.370 nan 0.000 0.514 145 G N -0.093 108.519 108.800 -0.312 0.000 2.148 145 G HA2 -0.217 3.743 3.960 0.000 0.000 0.203 145 G HA3 -0.217 3.743 3.960 0.000 0.000 0.203 145 G C 0.043 174.841 174.900 -0.170 0.000 0.993 145 G CA 0.044 45.039 45.100 -0.175 0.000 0.661 145 G HN 0.342 nan 8.290 nan 0.000 0.518 146 S N 0.102 115.662 115.700 -0.233 0.000 2.528 146 S HA 0.618 5.088 4.470 0.000 0.000 0.277 146 S C 0.174 174.703 174.600 -0.119 0.000 1.297 146 S CA -0.095 57.997 58.200 -0.180 0.000 1.052 146 S CB 1.601 64.666 63.200 -0.225 0.000 0.917 146 S HN 0.686 nan 8.310 nan 0.000 0.492 147 I N 2.657 123.186 120.570 -0.070 0.000 2.465 147 I HA 0.710 4.880 4.170 0.000 0.000 0.291 147 I C -0.705 175.414 176.117 0.003 0.000 1.014 147 I CA -0.680 60.612 61.300 -0.013 0.000 1.093 147 I CB 1.137 39.139 38.000 0.004 0.000 1.267 147 I HN 0.666 nan 8.210 nan 0.000 0.431 148 A N 5.496 128.328 122.820 0.021 0.000 2.356 148 A HA 0.436 4.756 4.320 0.000 0.000 0.310 148 A C -1.296 176.278 177.584 -0.016 0.000 1.075 148 A CA -0.596 51.433 52.037 -0.012 0.000 0.746 148 A CB 1.272 20.238 19.000 -0.057 0.000 1.221 148 A HN 0.684 nan 8.150 nan 0.000 0.443 149 D N 2.256 122.619 120.400 -0.062 0.000 2.393 149 D HA 0.228 4.869 4.640 0.000 0.000 0.232 149 D C -0.499 175.645 176.300 -0.260 0.000 1.192 149 D CA 0.157 54.035 54.000 -0.203 0.000 0.882 149 D CB 0.637 41.347 40.800 -0.149 0.000 1.038 149 D HN 0.381 nan 8.370 nan 0.000 0.499 150 E N 4.116 124.129 120.200 -0.311 0.000 2.200 150 E HA 0.211 4.561 4.350 0.000 0.000 0.283 150 E C -1.664 174.701 176.600 -0.391 0.000 1.015 150 E CA -1.858 54.338 56.400 -0.339 0.000 0.819 150 E CB 1.605 31.119 29.700 -0.309 0.000 1.081 150 E HN 0.322 nan 8.360 nan 0.000 0.397 151 P HA 0.041 nan 4.420 nan 0.000 0.224 151 P C 0.533 177.501 177.300 -0.554 0.000 1.157 151 P CA 1.077 63.849 63.100 -0.546 0.000 0.799 151 P CB 0.401 31.671 31.700 -0.717 0.000 0.809 152 H N -2.385 116.455 119.070 -0.385 0.000 2.373 152 H HA 0.303 4.859 4.556 0.000 0.000 0.290 152 H C 0.313 175.515 175.328 -0.210 0.000 0.989 152 H CA -0.062 55.728 56.048 -0.430 0.000 1.250 152 H CB 0.302 29.518 29.762 -0.908 0.000 1.477 152 H HN 0.071 nan 8.280 nan 0.000 0.551 153 F N -1.093 118.780 119.950 -0.128 0.000 2.668 153 F HA 0.664 5.191 4.527 0.000 0.000 0.309 153 F C -1.785 173.979 175.800 -0.059 0.000 1.117 153 F CA -1.525 56.438 58.000 -0.062 0.000 0.951 153 F CB 1.242 40.220 39.000 -0.036 0.000 1.323 153 F HN -0.316 nan 8.300 nan 0.000 0.451 154 V N 2.038 122.070 119.914 0.197 0.000 2.709 154 V HA 0.729 4.849 4.120 0.000 0.000 0.308 154 V C -1.046 175.151 176.094 0.172 0.000 1.062 154 V CA -0.840 61.527 62.300 0.112 0.000 0.901 154 V CB 1.826 33.676 31.823 0.046 0.000 1.003 154 V HN 0.799 nan 8.190 nan 0.000 0.425 155 V N 5.628 125.631 119.914 0.147 0.000 2.483 155 V HA 0.624 4.744 4.120 0.000 0.000 0.297 155 V C -0.346 175.784 176.094 0.060 0.000 1.027 155 V CA -0.347 62.020 62.300 0.110 0.000 0.855 155 V CB 1.685 33.583 31.823 0.126 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.958 122.578 119.600 0.033 0.000 2.518 156 M HA 0.814 5.294 4.480 0.000 0.000 0.300 156 M C 0.294 176.600 176.300 0.009 0.000 1.175 156 M CA -0.261 55.045 55.300 0.010 0.000 0.890 156 M CB 2.407 34.986 32.600 -0.035 0.000 1.710 156 M HN 0.941 nan 8.290 nan 0.000 0.453 157 G N 0.971 109.783 108.800 0.021 0.000 2.731 157 G HA2 0.301 4.261 3.960 0.000 0.000 0.686 157 G HA3 0.301 4.261 3.960 0.000 0.000 0.686 157 G C 0.157 175.076 174.900 0.031 0.000 1.395 157 G CA -0.147 44.969 45.100 0.027 0.000 0.870 157 G HN 1.644 nan 8.290 nan 0.000 0.591 158 G N 0.027 108.847 108.800 0.034 0.000 2.531 158 G HA2 0.173 4.133 3.960 0.000 0.000 0.274 158 G HA3 0.173 4.133 3.960 0.000 0.000 0.274 158 G C 0.418 175.335 174.900 0.028 0.000 1.159 158 G CA 0.945 46.063 45.100 0.030 0.000 0.969 158 G HN 2.410 nan 8.290 nan 0.000 0.554 159 T N 0.952 115.521 114.554 0.025 0.000 2.781 159 T HA 0.573 4.923 4.350 0.000 0.000 0.305 159 T C 1.358 176.074 174.700 0.027 0.000 1.001 159 T CA 0.492 62.607 62.100 0.025 0.000 0.950 159 T CB 1.365 70.244 68.868 0.019 0.000 0.955 159 T HN 0.668 nan 8.240 nan 0.000 0.471 160 T N 2.760 117.335 114.554 0.034 0.000 2.701 160 T HA -0.114 4.236 4.350 0.000 0.000 0.263 160 T C 1.904 176.629 174.700 0.042 0.000 1.040 160 T CA 1.186 63.311 62.100 0.042 0.000 1.147 160 T CB -0.145 68.753 68.868 0.050 0.000 0.865 160 T HN 0.518 nan 8.240 nan 0.000 0.426 161 E N 1.223 121.446 120.200 0.038 0.000 2.086 161 E HA -0.113 4.237 4.350 0.000 0.000 0.200 161 E C -0.511 176.104 176.600 0.025 0.000 1.012 161 E CA 1.606 58.027 56.400 0.035 0.000 0.812 161 E CB -1.282 28.436 29.700 0.030 0.000 0.743 161 E HN 0.437 nan 8.360 nan 0.000 0.453 162 P HA -0.062 nan 4.420 nan 0.000 0.219 162 P C 0.979 178.275 177.300 -0.006 0.000 1.150 162 P CA 1.019 64.122 63.100 0.005 0.000 0.814 162 P CB 0.113 31.816 31.700 0.005 0.000 0.787 163 I N -1.070 119.498 120.570 -0.004 0.000 2.406 163 I HA -0.107 4.063 4.170 0.000 0.000 0.249 163 I C 2.246 178.335 176.117 -0.048 0.000 1.122 163 I CA 0.969 62.255 61.300 -0.023 0.000 1.431 163 I CB -0.680 37.315 38.000 -0.008 0.000 1.087 163 I HN -0.112 nan 8.210 nan 0.000 0.424 164 A N 1.123 123.945 122.820 0.003 0.000 1.930 164 A HA -0.149 4.171 4.320 0.000 0.000 0.217 164 A C 2.035 179.626 177.584 0.011 0.000 1.175 164 A CA 1.549 53.616 52.037 0.050 0.000 0.627 164 A CB -0.475 18.608 19.000 0.139 0.000 0.815 164 A HN 0.371 nan 8.150 nan 0.000 0.443 165 N N 0.389 119.093 118.700 0.006 0.000 2.250 165 N HA -0.007 4.733 4.740 0.000 0.000 0.181 165 N C 1.754 177.242 175.510 -0.035 0.000 1.017 165 N CA 1.346 54.398 53.050 0.004 0.000 0.866 165 N CB -0.480 38.014 38.487 0.011 0.000 0.985 165 N HN 0.433 nan 8.380 nan 0.000 0.429 166 A N 0.167 122.953 122.820 -0.057 0.000 2.119 166 A HA 0.005 4.325 4.320 0.000 0.000 0.217 166 A C 2.030 179.541 177.584 -0.121 0.000 1.153 166 A CA 0.706 52.701 52.037 -0.070 0.000 0.692 166 A CB -0.180 18.785 19.000 -0.059 0.000 0.799 166 A HN 0.149 nan 8.150 nan 0.000 0.458 167 L N -1.191 119.901 121.223 -0.218 0.000 2.357 167 L HA 0.240 4.580 4.340 0.000 0.000 0.211 167 L C 1.972 178.613 176.870 -0.382 0.000 1.075 167 L CA 1.462 56.063 54.840 -0.399 0.000 0.830 167 L CB -0.352 41.258 42.059 -0.748 0.000 0.996 167 L HN 0.261 nan 8.230 nan 0.000 0.467 168 K N -0.352 119.910 120.400 -0.230 0.000 2.280 168 K HA -0.133 4.187 4.320 0.000 0.000 0.202 168 K C 1.338 177.962 176.600 0.041 0.000 1.047 168 K CA 1.390 57.698 56.287 0.035 0.000 0.942 168 K CB 0.185 32.760 32.500 0.125 0.000 0.739 168 K HN 0.427 nan 8.250 nan 0.000 0.457 169 E N -1.288 118.908 120.200 -0.008 0.000 2.460 169 E HA -0.000 4.350 4.350 0.000 0.000 0.200 169 E C 0.790 177.389 176.600 -0.002 0.000 1.011 169 E CA 0.134 56.537 56.400 0.005 0.000 0.912 169 E CB 0.814 30.511 29.700 -0.005 0.000 0.953 169 E HN -0.010 nan 8.360 nan 0.000 0.494 170 S N 0.030 115.720 115.700 -0.016 0.000 2.651 170 S HA 0.094 4.564 4.470 0.000 0.000 0.246 170 S C -0.680 173.905 174.600 -0.025 0.000 1.039 170 S CA -0.636 57.546 58.200 -0.030 0.000 1.013 170 S CB -0.032 63.135 63.200 -0.054 0.000 0.861 170 S HN 0.238 nan 8.310 nan 0.000 0.485 171 Y N 2.832 123.079 120.300 -0.089 0.000 2.436 171 Y HA 0.590 5.140 4.550 -0.000 0.000 0.343 171 Y C -0.017 175.845 175.900 -0.063 0.000 1.008 171 Y CA -0.638 57.416 58.100 -0.076 0.000 1.241 171 Y CB 0.572 39.007 38.460 -0.042 0.000 1.153 171 Y HN 0.335 nan 8.280 nan 0.000 0.521 172 A N 6.278 128.670 122.820 -0.714 0.000 2.287 172 A HA 0.358 4.678 4.320 0.000 0.000 0.317 172 A C 0.884 178.044 177.584 -0.707 0.000 1.220 172 A CA -0.648 51.087 52.037 -0.504 0.000 0.835 172 A CB 0.603 19.435 19.000 -0.280 0.000 1.180 172 A HN 0.878 nan 8.150 nan 0.000 0.500 173 E N 1.781 121.752 120.200 -0.381 0.000 2.049 173 E HA -0.156 4.194 4.350 0.000 0.000 0.198 173 E C 0.288 176.830 176.600 -0.097 0.000 1.007 173 E CA 1.363 57.670 56.400 -0.155 0.000 0.809 173 E CB 0.128 29.830 29.700 0.003 0.000 0.749 173 E HN 0.758 nan 8.360 nan 0.000 0.450 174 N N 0.267 118.915 118.700 -0.087 0.000 2.328 174 N HA 0.202 4.942 4.740 0.000 0.000 0.247 174 N C -0.478 175.014 175.510 -0.029 0.000 1.165 174 N CA -0.100 52.925 53.050 -0.041 0.000 0.873 174 N CB 1.011 39.483 38.487 -0.025 0.000 1.125 174 N HN -0.036 nan 8.380 nan 0.000 0.513 175 A N 1.474 124.254 122.820 -0.067 0.000 2.565 175 A HA 0.161 4.481 4.320 0.000 0.000 0.237 175 A C 1.143 178.762 177.584 0.058 0.000 1.053 175 A CA -0.041 51.966 52.037 -0.050 0.000 0.755 175 A CB 0.188 19.114 19.000 -0.122 0.000 0.980 175 A HN 0.378 nan 8.150 nan 0.000 0.506 176 S N 2.152 117.875 115.700 0.037 0.000 2.633 176 S HA 0.223 4.693 4.470 0.000 0.000 0.257 176 S C 1.178 175.779 174.600 0.001 0.000 1.265 176 S CA 0.197 58.448 58.200 0.086 0.000 0.980 176 S CB 0.167 63.385 63.200 0.031 0.000 1.017 176 S HN 1.104 nan 8.310 nan 0.000 0.577 177 L N 1.313 122.500 121.223 -0.060 0.000 1.976 177 L HA -0.025 4.315 4.340 0.000 0.000 0.209 177 L C 2.883 179.609 176.870 -0.241 0.000 1.071 177 L CA 2.867 57.499 54.840 -0.347 0.000 0.746 177 L CB -1.840 40.084 42.059 -0.226 0.000 0.890 177 L HN 1.078 nan 8.230 nan 0.000 0.432 178 T N -3.896 110.582 114.554 -0.127 0.000 2.803 178 T HA -0.195 4.156 4.350 0.000 0.000 0.269 178 T C 1.704 176.347 174.700 -0.095 0.000 1.052 178 T CA 1.542 63.584 62.100 -0.097 0.000 1.136 178 T CB -0.656 68.176 68.868 -0.060 0.000 0.864 178 T HN 0.418 nan 8.240 nan 0.000 0.467 179 D N 1.691 122.037 120.400 -0.091 0.000 2.091 179 D HA 0.083 4.723 4.640 0.000 0.000 0.199 179 D C 2.561 178.797 176.300 -0.105 0.000 0.980 179 D CA 1.333 55.282 54.000 -0.085 0.000 0.831 179 D CB -0.295 40.462 40.800 -0.071 0.000 0.987 179 D HN 0.546 nan 8.370 nan 0.000 0.460 180 A N 1.577 124.317 122.820 -0.134 0.000 1.969 180 A HA -0.104 4.216 4.320 0.000 0.000 0.218 180 A C 2.163 179.663 177.584 -0.140 0.000 1.169 180 A CA 0.625 52.577 52.037 -0.141 0.000 0.635 180 A CB -0.529 18.377 19.000 -0.157 0.000 0.810 180 A HN 0.206 nan 8.150 nan 0.000 0.445 181 L N -0.402 120.723 121.223 -0.164 0.000 2.027 181 L HA -0.113 4.227 4.340 0.000 0.000 0.206 181 L C 2.530 179.348 176.870 -0.087 0.000 1.074 181 L CA 2.236 56.998 54.840 -0.130 0.000 0.745 181 L CB -0.755 41.221 42.059 -0.138 0.000 0.898 181 L HN 0.532 nan 8.230 nan 0.000 0.433 182 R N -0.060 120.391 120.500 -0.082 0.000 2.096 182 R HA -0.161 4.179 4.340 0.000 0.000 0.235 182 R C 2.290 178.553 176.300 -0.061 0.000 1.127 182 R CA 1.519 57.581 56.100 -0.063 0.000 0.968 182 R CB -0.211 30.054 30.300 -0.059 0.000 0.861 182 R HN 0.417 nan 8.270 nan 0.000 0.440 183 I N 0.407 120.934 120.570 -0.071 0.000 2.394 183 I HA -0.181 3.989 4.170 0.000 0.000 0.251 183 I C 2.439 178.515 176.117 -0.069 0.000 1.136 183 I CA 1.073 62.330 61.300 -0.072 0.000 1.425 183 I CB -0.216 37.733 38.000 -0.084 0.000 1.079 183 I HN 0.269 nan 8.210 nan 0.000 0.425 184 A N 0.309 123.091 122.820 -0.063 0.000 1.897 184 A HA -0.083 4.237 4.320 0.000 0.000 0.215 184 A C 2.374 179.934 177.584 -0.040 0.000 1.181 184 A CA 1.186 53.193 52.037 -0.051 0.000 0.620 184 A CB -0.759 18.217 19.000 -0.040 0.000 0.821 184 A HN 0.200 nan 8.150 nan 0.000 0.443 185 V N -0.000 119.891 119.914 -0.038 0.000 2.427 185 V HA -0.208 3.912 4.120 0.000 0.000 0.248 185 V C 2.996 179.072 176.094 -0.029 0.000 1.051 185 V CA 1.822 64.105 62.300 -0.028 0.000 1.048 185 V CB -1.173 30.633 31.823 -0.028 0.000 0.666 185 V HN 0.588 nan 8.190 nan 0.000 0.456 186 A N 0.107 122.905 122.820 -0.037 0.000 1.898 186 A HA -0.004 4.316 4.320 0.000 0.000 0.216 186 A C 2.330 179.892 177.584 -0.038 0.000 1.181 186 A CA 1.752 53.768 52.037 -0.035 0.000 0.620 186 A CB -0.652 18.324 19.000 -0.040 0.000 0.819 186 A HN 0.559 nan 8.150 nan 0.000 0.442 187 A N -1.301 121.489 122.820 -0.050 0.000 2.168 187 A HA 0.195 4.515 4.320 0.000 0.000 0.215 187 A C 1.925 179.483 177.584 -0.043 0.000 1.152 187 A CA 1.225 53.226 52.037 -0.059 0.000 0.716 187 A CB -0.341 18.602 19.000 -0.095 0.000 0.794 187 A HN 0.430 nan 8.150 nan 0.000 0.465 188 L N -0.480 120.726 121.223 -0.030 0.000 2.162 188 L HA 0.072 4.412 4.340 0.000 0.000 0.205 188 L C 2.363 179.227 176.870 -0.010 0.000 1.086 188 L CA 1.376 56.207 54.840 -0.015 0.000 0.778 188 L CB -0.471 41.584 42.059 -0.007 0.000 0.928 188 L HN 0.307 nan 8.230 nan 0.000 0.446 189 R N -0.197 120.296 120.500 -0.012 0.000 2.120 189 R HA 0.002 4.342 4.340 0.000 0.000 0.234 189 R C 1.271 177.566 176.300 -0.008 0.000 1.123 189 R CA 0.636 56.730 56.100 -0.009 0.000 0.975 189 R CB -0.590 29.703 30.300 -0.011 0.000 0.866 189 R HN 0.409 nan 8.270 nan 0.000 0.446 205 V N 1.124 121.038 119.914 -0.001 0.000 2.252 205 V HA -0.145 3.975 4.120 0.000 0.000 0.249 205 V C 3.380 179.477 176.094 0.006 0.000 1.056 205 V CA 3.280 65.582 62.300 0.002 0.000 1.022 205 V CB -1.125 30.698 31.823 0.001 0.000 0.641 205 V HN 1.219 nan 8.190 nan 0.000 0.445 206 A N 0.287 123.110 122.820 0.005 0.000 2.194 206 A HA -0.149 4.171 4.320 0.000 0.000 0.220 206 A C 2.074 179.663 177.584 0.008 0.000 1.162 206 A CA 2.048 54.088 52.037 0.005 0.000 0.674 206 A CB -0.439 18.562 19.000 0.003 0.000 0.789 206 A HN 0.770 nan 8.150 nan 0.000 0.470 207 S N -2.177 113.528 115.700 0.009 0.000 2.819 207 S HA 0.599 5.069 4.470 0.000 0.000 0.249 207 S C -0.129 174.483 174.600 0.018 0.000 1.030 207 S CA -0.549 57.658 58.200 0.013 0.000 1.052 207 S CB -0.199 63.007 63.200 0.010 0.000 1.017 207 S HN 0.231 nan 8.310 nan 0.000 0.576 208 L N 1.323 122.558 121.223 0.020 0.000 2.370 208 L HA 0.627 4.967 4.340 0.000 0.000 0.266 208 L C -0.563 176.328 176.870 0.036 0.000 1.002 208 L CA -0.451 54.404 54.840 0.026 0.000 0.818 208 L CB 2.374 44.444 42.059 0.017 0.000 1.325 208 L HN 0.215 nan 8.230 nan 0.000 0.418 209 E N 1.944 122.174 120.200 0.050 0.000 2.185 209 E HA 0.548 4.898 4.350 0.000 0.000 0.261 209 E C -1.793 174.850 176.600 0.072 0.000 0.879 209 E CA -0.468 55.972 56.400 0.067 0.000 0.756 209 E CB 2.248 32.001 29.700 0.088 0.000 1.152 209 E HN 0.274 nan 8.360 nan 0.000 0.416 210 V N 2.400 122.349 119.914 0.058 0.000 2.656 210 V HA 0.868 4.988 4.120 0.000 0.000 0.307 210 V C -0.586 175.524 176.094 0.027 0.000 1.051 210 V CA -0.537 61.794 62.300 0.050 0.000 0.893 210 V CB 1.627 33.456 31.823 0.010 0.000 0.999 210 V HN 0.783 nan 8.190 nan 0.000 0.426 211 A N 3.579 126.427 122.820 0.046 0.000 2.604 211 A HA 0.941 5.261 4.320 0.000 0.000 0.295 211 A C -1.100 176.487 177.584 0.004 0.000 1.067 211 A CA -0.466 51.517 52.037 -0.090 0.000 0.683 211 A CB 2.124 20.973 19.000 -0.252 0.000 1.281 211 A HN 1.574 nan 8.150 nan 0.000 0.407 212 V N -1.019 118.817 119.914 -0.130 0.000 2.914 212 V HA 0.781 4.901 4.120 0.000 0.000 0.314 212 V C -0.594 175.518 176.094 0.030 0.000 1.084 212 V CA -0.848 61.463 62.300 0.018 0.000 0.963 212 V CB 1.791 33.669 31.823 0.092 0.000 1.025 212 V HN 0.779 nan 8.190 nan 0.000 0.432 213 L N 2.450 123.761 121.223 0.148 0.000 2.360 213 L HA 0.430 4.770 4.340 0.000 0.000 0.265 213 L C -0.398 176.535 176.870 0.106 0.000 1.066 213 L CA -0.203 54.751 54.840 0.190 0.000 0.929 213 L CB 0.730 42.935 42.059 0.245 0.000 1.306 213 L HN 0.810 nan 8.230 nan 0.000 0.434 214 D N 2.404 122.861 120.400 0.095 0.000 2.344 214 D HA 0.150 4.790 4.640 0.000 0.000 0.253 214 D C 1.043 177.379 176.300 0.061 0.000 1.255 214 D CA -0.008 54.034 54.000 0.070 0.000 0.894 214 D CB 1.712 42.561 40.800 0.081 0.000 1.067 214 D HN 0.515 nan 8.370 nan 0.000 0.492 215 A N 4.389 127.221 122.820 0.020 0.000 2.248 215 A HA -0.133 4.187 4.320 0.000 0.000 0.210 215 A C 1.760 179.415 177.584 0.118 0.000 1.174 215 A CA 0.492 52.556 52.037 0.045 0.000 0.750 215 A CB -0.355 18.639 19.000 -0.011 0.000 0.780 215 A HN 0.670 nan 8.150 nan 0.000 0.478 216 N N -0.219 118.557 118.700 0.126 0.000 2.280 216 N HA 0.032 4.772 4.740 0.000 0.000 0.192 216 N C -0.118 175.526 175.510 0.223 0.000 1.109 216 N CA -0.067 53.113 53.050 0.217 0.000 0.855 216 N CB 0.174 38.744 38.487 0.139 0.000 0.974 216 N HN 0.445 nan 8.380 nan 0.000 0.482 217 R N 0.971 121.545 120.500 0.124 0.000 2.357 217 R HA 0.201 4.541 4.340 0.000 0.000 0.296 217 R C -1.581 174.666 176.300 -0.089 0.000 1.052 217 R CA -1.539 54.563 56.100 0.004 0.000 0.988 217 R CB 0.947 31.262 30.300 0.025 0.000 1.025 217 R HN 0.008 nan 8.270 nan 0.000 0.469 218 P HA -0.221 nan 4.420 nan 0.000 0.217 218 P C 0.753 177.996 177.300 -0.094 0.000 1.162 218 P CA 1.674 64.520 63.100 -0.424 0.000 0.901 218 P CB 0.283 31.767 31.700 -0.359 0.000 0.793 219 R N -2.608 117.869 120.500 -0.038 0.000 3.275 219 R HA 0.223 4.563 4.340 0.000 0.000 0.154 219 R C 0.207 176.522 176.300 0.024 0.000 0.843 219 R CA -0.173 55.939 56.100 0.020 0.000 1.027 219 R CB 0.527 30.829 30.300 0.003 0.000 1.423 219 R HN -0.118 nan 8.270 nan 0.000 0.530 220 R N 1.134 121.642 120.500 0.014 0.000 2.272 220 R HA 0.252 4.592 4.340 0.000 0.000 0.334 220 R C 0.429 176.783 176.300 0.091 0.000 1.117 220 R CA 0.177 56.304 56.100 0.045 0.000 0.966 220 R CB 1.443 31.766 30.300 0.038 0.000 1.049 220 R HN 0.350 nan 8.270 nan 0.000 0.477 221 A N 4.432 127.326 122.820 0.123 0.000 1.968 221 A HA -0.090 4.230 4.320 0.000 0.000 0.217 221 A C 0.604 178.308 177.584 0.200 0.000 1.169 221 A CA 0.382 52.505 52.037 0.143 0.000 0.638 221 A CB -0.068 19.014 19.000 0.137 0.000 0.812 221 A HN 0.632 nan 8.150 nan 0.000 0.446 222 F N 0.957 120.966 119.950 0.098 0.000 2.543 222 F HA 0.401 4.928 4.527 -0.000 0.000 0.375 222 F C 0.696 176.555 175.800 0.099 0.000 1.075 222 F CA 0.325 58.400 58.000 0.124 0.000 1.225 222 F CB 0.290 39.363 39.000 0.121 0.000 1.099 222 F HN 0.151 nan 8.300 nan 0.000 0.561 223 R N 5.918 126.198 120.500 -0.366 0.000 2.548 223 R HA 0.379 4.719 4.340 0.000 0.000 0.280 223 R C -1.168 174.899 176.300 -0.388 0.000 1.061 223 R CA -0.876 55.094 56.100 -0.217 0.000 0.915 223 R CB 1.358 31.614 30.300 -0.074 0.000 1.210 223 R HN 0.726 nan 8.270 nan 0.000 0.442 224 R N 3.933 124.315 120.500 -0.197 0.000 2.349 224 R HA 0.408 4.748 4.340 0.000 0.000 0.299 224 R C -0.280 175.984 176.300 -0.060 0.000 1.027 224 R CA -0.373 55.651 56.100 -0.127 0.000 0.958 224 R CB 1.102 31.412 30.300 0.017 0.000 1.047 224 R HN 0.453 nan 8.270 nan 0.000 0.468 225 I N 3.189 123.728 120.570 -0.051 0.000 2.388 225 I HA 0.176 4.346 4.170 0.000 0.000 0.281 225 I C 0.146 176.257 176.117 -0.010 0.000 1.046 225 I CA -0.342 60.940 61.300 -0.030 0.000 1.187 225 I CB 1.210 39.185 38.000 -0.042 0.000 1.351 225 I HN 0.640 nan 8.210 nan 0.000 0.472 226 T N 1.171 115.726 114.554 0.001 0.000 2.930 226 T HA 0.782 5.132 4.350 0.000 0.000 0.290 226 T C 0.825 175.528 174.700 0.006 0.000 1.052 226 T CA -0.061 62.045 62.100 0.010 0.000 1.017 226 T CB 1.954 70.836 68.868 0.022 0.000 1.137 226 T HN 0.780 nan 8.240 nan 0.000 0.511 227 G N 1.561 110.366 108.800 0.008 0.000 2.690 227 G HA2 -0.415 3.545 3.960 0.000 0.000 0.334 227 G HA3 -0.415 3.545 3.960 0.000 0.000 0.334 227 G C 1.353 176.254 174.900 0.001 0.000 1.250 227 G CA 1.522 46.625 45.100 0.005 0.000 0.994 227 G HN 1.438 nan 8.290 nan 0.000 0.549 228 S N 0.526 116.226 115.700 0.001 0.000 2.370 228 S HA 0.016 4.486 4.470 0.000 0.000 0.226 228 S C 2.775 177.373 174.600 -0.004 0.000 1.033 228 S CA 2.367 60.566 58.200 -0.001 0.000 1.011 228 S CB -0.675 62.525 63.200 0.001 0.000 0.852 228 S HN 1.757 nan 8.310 nan 0.000 0.457 229 A N 0.585 123.403 122.820 -0.004 0.000 2.014 229 A HA 0.110 4.430 4.320 0.000 0.000 0.218 229 A C 2.040 179.616 177.584 -0.014 0.000 1.163 229 A CA 1.275 53.307 52.037 -0.008 0.000 0.652 229 A CB -0.549 18.447 19.000 -0.006 0.000 0.808 229 A HN 0.553 nan 8.150 nan 0.000 0.449 230 L N -0.933 120.282 121.223 -0.013 0.000 2.240 230 L HA 0.022 4.362 4.340 0.000 0.000 0.211 230 L C 2.203 179.062 176.870 -0.018 0.000 1.106 230 L CA 2.082 56.911 54.840 -0.018 0.000 0.793 230 L CB -0.460 41.592 42.059 -0.012 0.000 0.927 230 L HN 0.407 nan 8.230 nan 0.000 0.446 231 Q N 0.091 119.883 119.800 -0.012 0.000 2.297 231 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 231 Q C 1.761 177.753 176.000 -0.014 0.000 0.962 231 Q CA 1.169 56.965 55.803 -0.011 0.000 0.879 231 Q CB -0.254 28.479 28.738 -0.007 0.000 0.947 231 Q HN 0.543 nan 8.270 nan 0.000 0.462 232 A N -0.393 122.419 122.820 -0.014 0.000 2.250 232 A HA 0.059 4.379 4.320 0.000 0.000 0.208 232 A C 1.446 179.017 177.584 -0.020 0.000 1.254 232 A CA 0.246 52.275 52.037 -0.015 0.000 0.858 232 A CB -0.456 18.537 19.000 -0.013 0.000 0.820 232 A HN 0.451 nan 8.150 nan 0.000 0.484 233 L N -0.749 120.460 121.223 -0.024 0.000 2.262 233 L HA 0.326 4.666 4.340 0.000 0.000 0.197 233 L C 1.114 177.969 176.870 -0.025 0.000 1.073 233 L CA 0.861 55.683 54.840 -0.030 0.000 0.800 233 L CB -0.211 41.826 42.059 -0.037 0.000 0.987 233 L HN 0.594 nan 8.230 nan 0.000 0.470 234 L N 0.000 121.210 121.223 -0.021 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502