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 3pkq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSKQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVDPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQKGTAVSL EEKPXXPKXX YAVTGLYFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMVK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 K N 1.266 121.668 120.400 0.004 0.000 2.281 2 K HA 0.608 4.928 4.320 -0.000 0.000 0.272 2 K C -1.447 175.151 176.600 -0.002 0.000 1.048 2 K CA -0.274 56.017 56.287 0.007 0.000 0.898 2 K CB 1.549 34.057 32.500 0.013 0.000 1.128 2 K HN 0.726 nan 8.250 nan 0.000 0.460 3 T N 4.259 118.804 114.554 -0.015 0.000 2.770 3 T HA 0.306 4.656 4.350 -0.000 0.000 0.283 3 T C -0.295 174.394 174.700 -0.018 0.000 0.988 3 T CA -0.738 61.343 62.100 -0.032 0.000 0.957 3 T CB 0.838 69.662 68.868 -0.073 0.000 0.930 3 T HN 0.448 nan 8.240 nan 0.000 0.443 4 R N 3.318 123.820 120.500 0.005 0.000 2.399 4 R HA 0.232 4.572 4.340 -0.000 0.000 0.324 4 R C 0.076 176.397 176.300 0.035 0.000 1.030 4 R CA 0.237 56.361 56.100 0.039 0.000 0.984 4 R CB 0.306 30.639 30.300 0.056 0.000 0.961 4 R HN 0.465 nan 8.270 nan 0.000 0.433 5 K N 0.934 121.365 120.400 0.052 0.000 2.385 5 K HA 0.641 4.961 4.320 -0.000 0.000 0.248 5 K C -0.264 176.438 176.600 0.169 0.000 0.955 5 K CA -0.868 55.475 56.287 0.095 0.000 0.816 5 K CB 2.572 35.020 32.500 -0.086 0.000 1.250 5 K HN 0.661 nan 8.250 nan 0.000 0.434 6 G N 1.136 110.092 108.800 0.261 0.000 2.704 6 G HA2 0.623 4.583 3.960 -0.000 0.000 0.293 6 G HA3 0.623 4.583 3.960 -0.000 0.000 0.293 6 G C -1.426 173.517 174.900 0.072 0.000 1.421 6 G CA -0.634 44.541 45.100 0.125 0.000 0.870 6 G HN 0.427 nan 8.290 nan 0.000 0.492 7 I N 0.907 121.465 120.570 -0.020 0.000 2.465 7 I HA 0.435 4.605 4.170 -0.000 0.000 0.291 7 I C -0.500 175.537 176.117 -0.133 0.000 1.014 7 I CA -0.781 60.431 61.300 -0.147 0.000 1.093 7 I CB 2.230 40.135 38.000 -0.159 0.000 1.267 7 I HN 0.195 nan 8.210 nan 0.000 0.431 8 I N 6.703 127.169 120.570 -0.173 0.000 2.339 8 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 8 I C -0.416 175.614 176.117 -0.146 0.000 0.994 8 I CA -0.584 60.637 61.300 -0.131 0.000 1.191 8 I CB 1.380 39.297 38.000 -0.139 0.000 1.343 8 I HN 0.304 nan 8.210 nan 0.000 0.458 9 L N 6.561 127.731 121.223 -0.089 0.000 2.283 9 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 9 L C 0.696 177.527 176.870 -0.064 0.000 1.073 9 L CA -0.033 54.760 54.840 -0.077 0.000 0.822 9 L CB 0.996 43.034 42.059 -0.036 0.000 1.186 9 L HN 0.763 nan 8.230 nan 0.000 0.436 10 A N 2.998 125.756 122.820 -0.103 0.000 2.674 10 A HA 0.576 4.895 4.320 -0.000 0.000 0.286 10 A C 0.543 178.136 177.584 0.015 0.000 0.980 10 A CA 0.039 52.007 52.037 -0.116 0.000 1.028 10 A CB 0.281 19.018 19.000 -0.438 0.000 1.199 10 A HN 0.739 nan 8.150 nan 0.000 0.499 11 G N -0.717 108.108 108.800 0.042 0.000 3.134 11 G HA2 0.710 4.670 3.960 -0.000 0.000 0.158 11 G HA3 0.710 4.670 3.960 -0.000 0.000 0.158 11 G C 0.652 175.602 174.900 0.083 0.000 1.334 11 G CA -0.183 44.972 45.100 0.091 0.000 1.001 11 G HN 1.767 nan 8.290 nan 0.000 0.600 12 G N -1.983 106.856 108.800 0.066 0.000 2.757 12 G HA2 0.078 4.038 3.960 -0.000 0.000 0.638 12 G HA3 0.078 4.038 3.960 -0.000 0.000 0.638 12 G C 0.619 175.552 174.900 0.055 0.000 1.344 12 G CA 0.428 45.559 45.100 0.052 0.000 0.855 12 G HN 1.185 nan 8.290 nan 0.000 0.537 13 S N -0.304 115.414 115.700 0.030 0.000 2.497 13 S HA 0.401 4.871 4.470 -0.000 0.000 0.221 13 S C 1.925 176.507 174.600 -0.031 0.000 1.037 13 S CA 1.488 59.703 58.200 0.025 0.000 0.920 13 S CB 0.182 63.392 63.200 0.017 0.000 0.800 13 S HN 2.631 nan 8.310 nan 0.000 0.505 14 G N 2.655 111.418 108.800 -0.061 0.000 2.338 14 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.296 14 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.296 14 G C 0.749 175.466 174.900 -0.305 0.000 1.040 14 G CA 0.874 45.913 45.100 -0.101 0.000 1.004 14 G HN 0.613 nan 8.290 nan 0.000 0.509 15 T N -2.700 111.596 114.554 -0.431 0.000 2.904 15 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 15 T C 2.117 176.455 174.700 -0.603 0.000 1.059 15 T CA 1.276 62.835 62.100 -0.902 0.000 1.137 15 T CB -0.109 68.469 68.868 -0.483 0.000 0.879 15 T HN 0.487 nan 8.240 nan 0.000 0.467 16 R N 0.521 120.861 120.500 -0.267 0.000 2.211 16 R HA 0.104 4.443 4.340 -0.000 0.000 0.240 16 R C 1.862 178.134 176.300 -0.047 0.000 1.144 16 R CA 1.046 57.068 56.100 -0.131 0.000 0.992 16 R CB -0.469 29.788 30.300 -0.072 0.000 0.869 16 R HN 0.443 nan 8.270 nan 0.000 0.462 17 L N 0.119 121.318 121.223 -0.040 0.000 2.607 17 L HA 0.105 4.445 4.340 -0.000 0.000 0.228 17 L C -0.125 176.945 176.870 0.333 0.000 1.123 17 L CA -0.520 54.444 54.840 0.207 0.000 0.890 17 L CB -0.020 42.080 42.059 0.067 0.000 1.103 17 L HN 0.025 nan 8.230 nan 0.000 0.468 18 Y N 1.695 122.096 120.300 0.169 0.000 2.683 18 Y HA 0.003 4.553 4.550 -0.000 0.000 0.340 18 Y C -1.025 174.986 175.900 0.185 0.000 1.245 18 Y CA -2.350 55.822 58.100 0.120 0.000 1.485 18 Y CB -0.278 38.221 38.460 0.065 0.000 1.328 18 Y HN 0.017 nan 8.280 nan 0.000 0.603 19 P HA -0.012 nan 4.420 nan 0.000 0.255 19 P C 1.039 178.425 177.300 0.143 0.000 1.248 19 P CA 0.587 63.795 63.100 0.180 0.000 0.807 19 P CB 0.016 31.755 31.700 0.065 0.000 1.150 20 V N -1.290 118.693 119.914 0.116 0.000 3.078 20 V HA -0.055 4.065 4.120 -0.000 0.000 0.265 20 V C 1.513 177.646 176.094 0.065 0.000 1.122 20 V CA 2.142 64.457 62.300 0.025 0.000 1.141 20 V CB -2.104 29.660 31.823 -0.099 0.000 0.735 20 V HN 0.196 nan 8.190 nan 0.000 0.498 21 T N -3.880 110.778 114.554 0.174 0.000 3.134 21 T HA 0.347 4.697 4.350 -0.000 0.000 0.260 21 T C 1.384 176.234 174.700 0.250 0.000 1.027 21 T CA 0.230 62.442 62.100 0.186 0.000 0.913 21 T CB 0.114 69.078 68.868 0.160 0.000 1.046 21 T HN 0.374 nan 8.240 nan 0.000 0.553 22 M N 1.067 120.764 119.600 0.162 0.000 2.175 22 M HA 0.127 4.607 4.480 -0.000 0.000 0.264 22 M C 2.236 178.539 176.300 0.006 0.000 1.063 22 M CA 1.741 57.038 55.300 -0.006 0.000 1.119 22 M CB -0.070 32.433 32.600 -0.163 0.000 1.377 22 M HN 0.518 nan 8.290 nan 0.000 0.415 23 A N -0.976 121.850 122.820 0.010 0.000 2.551 23 A HA 0.436 4.756 4.320 -0.000 0.000 0.252 23 A C 0.072 177.649 177.584 -0.013 0.000 1.199 23 A CA -0.259 51.773 52.037 -0.009 0.000 0.972 23 A CB 0.746 19.732 19.000 -0.024 0.000 1.153 23 A HN 0.155 nan 8.150 nan 0.000 0.559 24 V N 0.475 120.391 119.914 0.004 0.000 2.638 24 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 24 V C 0.331 176.429 176.094 0.007 0.000 1.052 24 V CA -0.740 61.550 62.300 -0.016 0.000 0.885 24 V CB 1.659 33.471 31.823 -0.020 0.000 0.999 24 V HN 0.313 nan 8.190 nan 0.000 0.424 25 S N 3.283 118.970 115.700 -0.023 0.000 2.549 25 S HA 0.077 4.547 4.470 -0.000 0.000 0.286 25 S C 1.349 175.987 174.600 0.064 0.000 1.314 25 S CA 0.106 58.325 58.200 0.030 0.000 1.062 25 S CB 0.472 63.669 63.200 -0.005 0.000 0.865 25 S HN 0.855 nan 8.310 nan 0.000 0.498 26 K N 3.071 123.525 120.400 0.090 0.000 2.107 26 K HA -0.239 4.081 4.320 -0.000 0.000 0.211 26 K C 1.478 178.147 176.600 0.114 0.000 1.049 26 K CA 2.167 58.501 56.287 0.079 0.000 0.927 26 K CB -0.192 32.349 32.500 0.067 0.000 0.714 26 K HN 0.707 nan 8.250 nan 0.000 0.452 27 Q N -0.003 119.922 119.800 0.208 0.000 2.482 27 Q HA 0.099 4.438 4.340 -0.000 0.000 0.209 27 Q C 1.104 177.298 176.000 0.323 0.000 0.961 27 Q CA 0.396 56.369 55.803 0.283 0.000 0.945 27 Q CB 0.366 29.308 28.738 0.340 0.000 1.012 27 Q HN 0.350 nan 8.270 nan 0.000 0.515 28 L N -0.539 120.791 121.223 0.178 0.000 2.693 28 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 28 L C -0.065 176.823 176.870 0.031 0.000 1.127 28 L CA -0.241 54.645 54.840 0.077 0.000 0.914 28 L CB 0.290 42.304 42.059 -0.076 0.000 1.193 28 L HN 0.161 nan 8.230 nan 0.000 0.502 29 L N 2.494 123.741 121.223 0.039 0.000 2.485 29 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 29 L C -1.869 175.012 176.870 0.018 0.000 1.207 29 L CA -1.594 53.252 54.840 0.010 0.000 0.855 29 L CB -0.047 42.010 42.059 -0.002 0.000 1.114 29 L HN -0.160 nan 8.230 nan 0.000 0.485 30 P HA 0.083 nan 4.420 nan 0.000 0.271 30 P C -0.767 176.557 177.300 0.041 0.000 1.220 30 P CA -0.066 63.042 63.100 0.013 0.000 0.768 30 P CB 0.753 32.446 31.700 -0.011 0.000 0.848 31 I N 5.905 126.535 120.570 0.099 0.000 2.347 31 I HA 0.109 4.279 4.170 -0.000 0.000 0.283 31 I C 1.055 177.303 176.117 0.218 0.000 1.058 31 I CA -0.374 60.968 61.300 0.070 0.000 1.202 31 I CB -0.982 36.922 38.000 -0.159 0.000 1.386 31 I HN 0.523 nan 8.210 nan 0.000 0.475 32 Y N 5.948 126.261 120.300 0.021 0.000 2.836 32 Y HA -0.448 4.102 4.550 -0.000 0.000 0.470 32 Y C 1.153 177.084 175.900 0.051 0.000 1.156 32 Y CA 2.158 60.275 58.100 0.027 0.000 2.676 32 Y CB -0.836 37.635 38.460 0.018 0.000 1.184 32 Y HN 0.698 nan 8.280 nan 0.000 0.622 33 D N 1.999 122.107 120.400 -0.486 0.000 2.368 33 D HA 0.211 4.851 4.640 -0.000 0.000 0.218 33 D C -0.316 175.923 176.300 -0.102 0.000 1.112 33 D CA 0.328 54.057 54.000 -0.452 0.000 0.834 33 D CB -0.037 40.367 40.800 -0.661 0.000 0.953 33 D HN 0.493 nan 8.370 nan 0.000 0.505 34 K N 0.574 120.964 120.400 -0.015 0.000 2.464 34 K HA 0.461 4.781 4.320 -0.000 0.000 0.253 34 K C -2.962 173.589 176.600 -0.082 0.000 0.933 34 K CA -2.179 54.038 56.287 -0.117 0.000 0.801 34 K CB 2.509 34.968 32.500 -0.068 0.000 1.271 34 K HN -0.199 nan 8.250 nan 0.000 0.430 35 P HA -0.003 nan 4.420 nan 0.000 0.268 35 P C 0.584 177.967 177.300 0.139 0.000 1.204 35 P CA 0.014 63.057 63.100 -0.094 0.000 0.768 35 P CB 0.521 32.126 31.700 -0.158 0.000 0.842 36 M N 3.774 123.502 119.600 0.213 0.000 2.146 36 M HA -0.222 4.257 4.480 -0.000 0.000 0.256 36 M C 1.592 178.133 176.300 0.401 0.000 1.075 36 M CA 2.003 57.481 55.300 0.296 0.000 1.082 36 M CB -0.427 32.269 32.600 0.158 0.000 1.355 36 M HN 0.347 nan 8.290 nan 0.000 0.402 37 I N -0.390 120.387 120.570 0.345 0.000 2.614 37 I HA -0.298 3.872 4.170 -0.000 0.000 0.258 37 I C 1.495 177.847 176.117 0.392 0.000 1.189 37 I CA 0.926 62.423 61.300 0.328 0.000 1.462 37 I CB -0.188 37.991 38.000 0.299 0.000 1.092 37 I HN 0.293 nan 8.210 nan 0.000 0.442 38 Y N 0.440 120.838 120.300 0.164 0.000 2.207 38 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 38 Y C 2.187 178.032 175.900 -0.090 0.000 1.156 38 Y CA 1.394 59.488 58.100 -0.010 0.000 1.182 38 Y CB -1.212 37.146 38.460 -0.169 0.000 0.979 38 Y HN 0.258 nan 8.280 nan 0.000 0.521 39 Y N -0.126 120.325 120.300 0.252 0.000 2.092 39 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 39 Y C 0.046 176.048 175.900 0.170 0.000 1.126 39 Y CA 1.361 59.574 58.100 0.188 0.000 1.111 39 Y CB -2.204 36.356 38.460 0.167 0.000 0.987 39 Y HN 0.052 nan 8.280 nan 0.000 0.489 40 P HA -0.179 nan 4.420 nan 0.000 0.218 40 P C 1.832 179.211 177.300 0.132 0.000 1.148 40 P CA 1.281 64.519 63.100 0.229 0.000 0.822 40 P CB -0.037 31.772 31.700 0.182 0.000 0.784 41 L N 0.355 121.647 121.223 0.116 0.000 2.012 41 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 41 L C 2.397 179.285 176.870 0.031 0.000 1.073 41 L CA 2.089 56.967 54.840 0.063 0.000 0.748 41 L CB -1.523 40.582 42.059 0.077 0.000 0.891 41 L HN -0.141 nan 8.230 nan 0.000 0.431 42 S N -1.095 114.609 115.700 0.006 0.000 2.382 42 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 42 S C 1.778 176.394 174.600 0.026 0.000 1.027 42 S CA 1.595 59.779 58.200 -0.027 0.000 0.991 42 S CB -0.555 62.606 63.200 -0.065 0.000 0.823 42 S HN 0.623 nan 8.310 nan 0.000 0.469 43 T N 3.131 117.726 114.554 0.069 0.000 2.684 43 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 43 T C 1.733 176.433 174.700 0.002 0.000 1.036 43 T CA 1.111 63.232 62.100 0.036 0.000 1.148 43 T CB -0.502 68.390 68.868 0.039 0.000 0.863 43 T HN 0.269 nan 8.240 nan 0.000 0.436 44 L N 0.145 121.372 121.223 0.007 0.000 2.017 44 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 44 L C 2.744 179.661 176.870 0.078 0.000 1.073 44 L CA 1.474 56.325 54.840 0.019 0.000 0.745 44 L CB -0.603 41.459 42.059 0.006 0.000 0.894 44 L HN 0.336 nan 8.230 nan 0.000 0.432 45 M N -0.526 119.131 119.600 0.094 0.000 2.108 45 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 45 M C 2.219 178.611 176.300 0.153 0.000 1.066 45 M CA 1.760 57.169 55.300 0.181 0.000 1.107 45 M CB -0.399 32.297 32.600 0.159 0.000 1.356 45 M HN 0.234 nan 8.290 nan 0.000 0.406 46 L N -0.467 120.794 121.223 0.063 0.000 2.362 46 L HA -0.082 4.257 4.340 -0.000 0.000 0.219 46 L C 2.185 179.086 176.870 0.052 0.000 1.134 46 L CA 0.387 55.242 54.840 0.025 0.000 0.807 46 L CB -0.473 41.582 42.059 -0.006 0.000 0.927 46 L HN 0.265 nan 8.230 nan 0.000 0.447 47 A N -0.851 122.025 122.820 0.093 0.000 2.345 47 A HA 0.407 4.727 4.320 -0.000 0.000 0.225 47 A C 1.633 179.299 177.584 0.138 0.000 1.243 47 A CA 0.531 52.639 52.037 0.119 0.000 0.875 47 A CB -0.170 18.963 19.000 0.222 0.000 0.929 47 A HN 0.446 nan 8.150 nan 0.000 0.502 48 G N -0.504 108.397 108.800 0.169 0.000 2.159 48 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.256 48 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.256 48 G C 0.120 175.103 174.900 0.139 0.000 0.977 48 G CA 0.304 45.528 45.100 0.205 0.000 0.652 48 G HN 0.490 nan 8.290 nan 0.000 0.531 49 I N 0.348 120.994 120.570 0.128 0.000 2.416 49 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 49 I C 1.568 177.701 176.117 0.025 0.000 1.051 49 I CA -0.227 61.118 61.300 0.076 0.000 1.375 49 I CB 0.987 39.038 38.000 0.085 0.000 1.407 49 I HN 0.064 nan 8.210 nan 0.000 0.516 50 R N 3.062 123.536 120.500 -0.042 0.000 2.469 50 R HA 0.180 4.520 4.340 -0.000 0.000 0.250 50 R C -0.576 175.705 176.300 -0.033 0.000 0.909 50 R CA -0.092 55.937 56.100 -0.119 0.000 1.050 50 R CB 0.726 30.845 30.300 -0.303 0.000 1.256 50 R HN 0.596 nan 8.270 nan 0.000 0.550 51 D N 1.479 121.898 120.400 0.032 0.000 2.414 51 D HA 0.378 5.018 4.640 -0.000 0.000 0.232 51 D C -0.509 175.949 176.300 0.264 0.000 1.070 51 D CA -0.016 54.058 54.000 0.123 0.000 0.839 51 D CB 1.940 42.788 40.800 0.081 0.000 1.079 51 D HN -0.005 nan 8.370 nan 0.000 0.521 52 I N 2.392 123.058 120.570 0.160 0.000 2.499 52 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 52 I C -0.821 175.079 176.117 -0.360 0.000 1.048 52 I CA -1.019 60.270 61.300 -0.018 0.000 1.062 52 I CB 2.532 40.499 38.000 -0.055 0.000 1.238 52 I HN 0.069 nan 8.210 nan 0.000 0.426 53 L N 7.876 128.641 121.223 -0.763 0.000 2.282 53 L HA 0.582 4.921 4.340 -0.000 0.000 0.288 53 L C -0.857 175.678 176.870 -0.559 0.000 1.033 53 L CA 0.091 54.382 54.840 -0.916 0.000 0.807 53 L CB 0.912 42.086 42.059 -1.475 0.000 1.209 53 L HN 0.409 nan 8.230 nan 0.000 0.423 54 I N 6.766 127.013 120.570 -0.538 0.000 2.330 54 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 54 I C -0.462 175.495 176.117 -0.266 0.000 1.001 54 I CA -0.338 60.713 61.300 -0.415 0.000 1.193 54 I CB 1.112 38.804 38.000 -0.513 0.000 1.345 54 I HN 0.525 nan 8.210 nan 0.000 0.461 55 I N 5.652 126.097 120.570 -0.207 0.000 2.336 55 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 55 I C 0.294 176.370 176.117 -0.068 0.000 0.991 55 I CA 0.169 61.399 61.300 -0.116 0.000 1.227 55 I CB 1.623 39.547 38.000 -0.125 0.000 1.366 55 I HN 0.533 nan 8.210 nan 0.000 0.466 56 S N 3.232 118.942 115.700 0.017 0.000 2.819 56 S HA 0.550 5.020 4.470 -0.000 0.000 0.299 56 S C -0.354 174.309 174.600 0.106 0.000 1.192 56 S CA -0.486 57.766 58.200 0.085 0.000 0.847 56 S CB 1.653 64.973 63.200 0.200 0.000 1.224 56 S HN 0.713 nan 8.310 nan 0.000 0.537 57 T N 0.624 115.263 114.554 0.141 0.000 2.828 57 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 57 T C -2.115 172.639 174.700 0.090 0.000 1.019 57 T CA -1.104 61.056 62.100 0.100 0.000 1.031 57 T CB 0.498 69.424 68.868 0.097 0.000 1.001 57 T HN 0.309 nan 8.240 nan 0.000 0.531 58 P HA -0.139 nan 4.420 nan 0.000 0.215 58 P C 1.693 179.012 177.300 0.033 0.000 1.153 58 P CA 1.129 64.254 63.100 0.042 0.000 0.853 58 P CB 0.045 31.762 31.700 0.029 0.000 0.788 59 Q N -0.655 119.164 119.800 0.032 0.000 2.123 59 Q HA -0.146 4.194 4.340 -0.000 0.000 0.199 59 Q C 1.209 177.205 176.000 -0.006 0.000 0.966 59 Q CA 1.385 57.194 55.803 0.010 0.000 0.845 59 Q CB -0.225 28.520 28.738 0.012 0.000 0.907 59 Q HN 0.193 nan 8.270 nan 0.000 0.439 60 D N -0.670 119.744 120.400 0.025 0.000 2.277 60 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 60 D C 1.675 177.984 176.300 0.016 0.000 0.970 60 D CA 0.809 54.788 54.000 -0.035 0.000 0.874 60 D CB 0.052 40.871 40.800 0.031 0.000 0.982 60 D HN 0.183 nan 8.370 nan 0.000 0.504 61 T N 2.015 116.675 114.554 0.177 0.000 2.685 61 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 61 T C -0.936 173.788 174.700 0.039 0.000 1.034 61 T CA 1.342 63.587 62.100 0.241 0.000 1.149 61 T CB -0.998 67.963 68.868 0.154 0.000 0.860 61 T HN 0.171 nan 8.240 nan 0.000 0.449 62 P HA -0.018 nan 4.420 nan 0.000 0.217 62 P C 1.633 178.855 177.300 -0.130 0.000 1.150 62 P CA 0.903 63.938 63.100 -0.108 0.000 0.832 62 P CB 0.012 31.664 31.700 -0.080 0.000 0.787 63 R N -1.091 119.306 120.500 -0.171 0.000 2.075 63 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 63 R C 2.320 178.476 176.300 -0.240 0.000 1.126 63 R CA 1.303 57.256 56.100 -0.246 0.000 0.963 63 R CB -1.580 28.508 30.300 -0.354 0.000 0.858 63 R HN 0.320 nan 8.270 nan 0.000 0.435 64 F N 1.596 121.547 119.950 0.002 0.000 2.126 64 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 64 F C 2.675 178.471 175.800 -0.006 0.000 1.096 64 F CA 1.251 59.292 58.000 0.069 0.000 1.255 64 F CB -0.271 38.846 39.000 0.195 0.000 0.997 64 F HN 0.106 nan 8.300 nan 0.000 0.479 65 Q N -0.115 119.630 119.800 -0.092 0.000 2.079 65 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 65 Q C 2.244 178.182 176.000 -0.104 0.000 0.974 65 Q CA 1.548 57.178 55.803 -0.289 0.000 0.840 65 Q CB -0.372 28.058 28.738 -0.513 0.000 0.898 65 Q HN 0.520 nan 8.270 nan 0.000 0.430 66 Q N 0.602 120.350 119.800 -0.086 0.000 2.124 66 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 66 Q C 2.032 178.020 176.000 -0.021 0.000 0.977 66 Q CA 1.053 56.819 55.803 -0.061 0.000 0.850 66 Q CB 0.016 28.711 28.738 -0.071 0.000 0.901 66 Q HN 0.338 nan 8.270 nan 0.000 0.429 67 L N -0.212 121.026 121.223 0.026 0.000 2.095 67 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 67 L C 1.729 178.659 176.870 0.101 0.000 1.080 67 L CA 1.586 56.480 54.840 0.089 0.000 0.759 67 L CB -0.048 42.109 42.059 0.164 0.000 0.914 67 L HN 0.281 nan 8.230 nan 0.000 0.439 68 L N -1.421 119.874 121.223 0.119 0.000 2.470 68 L HA 0.428 4.768 4.340 -0.000 0.000 0.219 68 L C 1.506 178.333 176.870 -0.071 0.000 1.071 68 L CA 0.250 55.114 54.840 0.040 0.000 0.850 68 L CB -0.611 41.583 42.059 0.224 0.000 1.040 68 L HN 0.462 nan 8.230 nan 0.000 0.475 69 G N 2.091 110.893 108.800 0.003 0.000 2.547 69 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.271 69 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.271 69 G C 0.142 175.098 174.900 0.093 0.000 1.209 69 G CA 0.492 45.582 45.100 -0.016 0.000 0.959 69 G HN 0.505 nan 8.290 nan 0.000 0.563 70 D N 0.287 120.705 120.400 0.030 0.000 2.339 70 D HA 0.409 5.049 4.640 -0.000 0.000 0.217 70 D C 1.834 178.130 176.300 -0.006 0.000 1.050 70 D CA 1.204 55.243 54.000 0.065 0.000 0.856 70 D CB -0.192 40.634 40.800 0.044 0.000 0.922 70 D HN 2.178 nan 8.370 nan 0.000 0.518 71 G N 0.402 109.143 108.800 -0.099 0.000 2.184 71 G HA2 -0.393 3.566 3.960 -0.000 0.000 0.264 71 G HA3 -0.393 3.566 3.960 -0.000 0.000 0.264 71 G C 1.318 176.158 174.900 -0.100 0.000 0.975 71 G CA 0.913 45.926 45.100 -0.145 0.000 0.642 71 G HN 0.657 nan 8.290 nan 0.000 0.536 72 S N 0.588 116.239 115.700 -0.082 0.000 2.419 72 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 72 S C 2.155 176.737 174.600 -0.031 0.000 1.016 72 S CA 1.733 59.914 58.200 -0.032 0.000 0.974 72 S CB -0.304 62.882 63.200 -0.023 0.000 0.786 72 S HN 0.970 nan 8.310 nan 0.000 0.492 73 Q N -0.045 119.664 119.800 -0.151 0.000 2.291 73 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 73 Q C 0.673 176.718 176.000 0.074 0.000 0.976 73 Q CA 1.019 56.740 55.803 -0.137 0.000 0.875 73 Q CB -0.504 28.038 28.738 -0.328 0.000 0.927 73 Q HN 0.819 nan 8.270 nan 0.000 0.450 74 W N 0.055 121.397 121.300 0.070 0.000 3.005 74 W HA 0.495 5.155 4.660 -0.000 0.000 0.374 74 W C 0.636 177.254 176.519 0.165 0.000 1.076 74 W CA -0.166 57.245 57.345 0.111 0.000 1.794 74 W CB 0.122 29.631 29.460 0.082 0.000 1.113 74 W HN 0.372 nan 8.180 nan 0.000 0.584 75 G N 1.403 110.366 108.800 0.272 0.000 2.149 75 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 75 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 75 G C -0.299 174.608 174.900 0.012 0.000 1.018 75 G CA 0.025 45.218 45.100 0.153 0.000 0.728 75 G HN 0.157 nan 8.290 nan 0.000 0.508 76 L N -0.948 120.310 121.223 0.058 0.000 2.301 76 L HA 0.674 5.014 4.340 -0.000 0.000 0.264 76 L C -0.037 176.835 176.870 0.003 0.000 1.016 76 L CA -1.432 53.414 54.840 0.011 0.000 0.821 76 L CB 1.895 44.015 42.059 0.101 0.000 1.346 76 L HN 0.087 nan 8.230 nan 0.000 0.429 77 N N 1.596 120.296 118.700 -0.000 0.000 2.518 77 N HA 0.485 5.224 4.740 -0.000 0.000 0.254 77 N C -1.546 173.970 175.510 0.010 0.000 0.979 77 N CA -0.275 52.784 53.050 0.015 0.000 0.930 77 N CB 0.662 39.164 38.487 0.026 0.000 1.152 77 N HN 0.473 nan 8.380 nan 0.000 0.505 78 L N 2.330 123.542 121.223 -0.019 0.000 2.307 78 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 78 L C 0.273 177.050 176.870 -0.154 0.000 1.023 78 L CA -0.658 54.102 54.840 -0.132 0.000 0.810 78 L CB 1.617 43.590 42.059 -0.142 0.000 1.231 78 L HN 0.384 nan 8.230 nan 0.000 0.423 79 Q N 1.834 121.441 119.800 -0.323 0.000 2.458 79 Q HA 0.596 4.936 4.340 -0.000 0.000 0.282 79 Q C -1.806 173.897 176.000 -0.494 0.000 1.106 79 Q CA -0.848 54.831 55.803 -0.206 0.000 0.814 79 Q CB 3.076 31.764 28.738 -0.085 0.000 1.425 79 Q HN 0.360 nan 8.270 nan 0.000 0.437 80 Y N -0.171 120.084 120.300 -0.075 0.000 2.477 80 Y HA 0.500 5.050 4.550 -0.000 0.000 0.347 80 Y C -0.527 175.335 175.900 -0.064 0.000 0.981 80 Y CA -0.841 57.216 58.100 -0.072 0.000 1.033 80 Y CB 2.047 40.495 38.460 -0.020 0.000 1.245 80 Y HN 0.204 nan 8.280 nan 0.000 0.455 81 K N 2.200 122.637 120.400 0.062 0.000 2.482 81 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 81 K C -1.712 174.913 176.600 0.041 0.000 0.936 81 K CA -0.857 55.448 56.287 0.029 0.000 0.791 81 K CB 2.946 35.428 32.500 -0.031 0.000 1.213 81 K HN 0.379 nan 8.250 nan 0.000 0.428 82 V N 3.627 123.569 119.914 0.047 0.000 2.370 82 V HA 0.155 4.275 4.120 -0.000 0.000 0.279 82 V C -0.135 175.975 176.094 0.028 0.000 1.029 82 V CA -0.663 61.666 62.300 0.047 0.000 0.870 82 V CB 1.323 33.177 31.823 0.052 0.000 0.984 82 V HN 0.780 nan 8.190 nan 0.000 0.451 83 D N 5.876 126.291 120.400 0.024 0.000 2.185 83 D HA 0.360 5.000 4.640 -0.000 0.000 0.247 83 D C -2.592 173.722 176.300 0.023 0.000 1.027 83 D CA -2.295 51.714 54.000 0.016 0.000 0.861 83 D CB 2.582 43.383 40.800 0.002 0.000 1.202 83 D HN 0.218 nan 8.370 nan 0.000 0.453 84 P HA 0.059 nan 4.420 nan 0.000 0.269 84 P C -0.751 176.564 177.300 0.024 0.000 1.376 84 P CA 0.198 63.311 63.100 0.023 0.000 0.775 84 P CB -0.117 31.594 31.700 0.019 0.000 1.345 85 S N -2.248 113.467 115.700 0.025 0.000 3.883 85 S HA -0.088 4.382 4.470 -0.000 0.000 0.706 85 S C -2.262 172.349 174.600 0.018 0.000 1.196 85 S CA -0.582 57.633 58.200 0.024 0.000 1.261 85 S CB -1.709 61.508 63.200 0.029 0.000 0.459 85 S HN 0.072 nan 8.310 nan 0.000 0.760 86 P HA 0.178 nan 4.420 nan 0.000 0.262 86 P C -0.408 176.901 177.300 0.016 0.000 1.339 86 P CA 0.182 63.290 63.100 0.013 0.000 0.706 86 P CB 0.036 31.745 31.700 0.015 0.000 1.424 87 D N -0.462 119.949 120.400 0.018 0.000 2.390 87 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 87 D C 0.487 176.798 176.300 0.019 0.000 1.144 87 D CA 1.167 55.179 54.000 0.020 0.000 0.880 87 D CB -0.418 40.395 40.800 0.022 0.000 1.182 87 D HN 0.582 nan 8.370 nan 0.000 0.451 88 G N 1.295 110.107 108.800 0.020 0.000 3.313 88 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.659 88 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.659 88 G C 0.210 175.114 174.900 0.007 0.000 1.286 88 G CA -0.842 44.270 45.100 0.019 0.000 1.077 88 G HN 0.308 nan 8.290 nan 0.000 0.551 89 L N 2.056 123.286 121.223 0.011 0.000 2.156 89 L HA 0.223 4.563 4.340 -0.000 0.000 0.208 89 L C 3.056 179.896 176.870 -0.050 0.000 1.095 89 L CA 2.801 57.633 54.840 -0.013 0.000 0.770 89 L CB -0.557 41.512 42.059 0.017 0.000 0.914 89 L HN 1.058 nan 8.230 nan 0.000 0.439 90 A N -1.413 121.415 122.820 0.013 0.000 2.172 90 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 90 A C 2.165 179.793 177.584 0.073 0.000 1.154 90 A CA 0.821 52.918 52.037 0.099 0.000 0.701 90 A CB -0.600 18.481 19.000 0.136 0.000 0.789 90 A HN 0.512 nan 8.150 nan 0.000 0.465 91 Q N -0.516 119.282 119.800 -0.003 0.000 2.500 91 Q HA -0.043 4.297 4.340 -0.000 0.000 0.213 91 Q C 1.906 177.857 176.000 -0.082 0.000 0.974 91 Q CA 0.741 56.538 55.803 -0.010 0.000 0.918 91 Q CB -0.274 28.458 28.738 -0.011 0.000 0.980 91 Q HN 0.686 nan 8.270 nan 0.000 0.505 92 A N -0.019 122.658 122.820 -0.238 0.000 1.933 92 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 92 A C 1.438 178.805 177.584 -0.361 0.000 1.175 92 A CA 1.014 52.819 52.037 -0.388 0.000 0.628 92 A CB -0.682 17.943 19.000 -0.625 0.000 0.814 92 A HN 0.507 nan 8.150 nan 0.000 0.444 93 F N -0.438 119.504 119.950 -0.012 0.000 2.558 93 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 93 F C 1.919 177.721 175.800 0.003 0.000 1.119 93 F CA 0.526 58.525 58.000 -0.003 0.000 1.451 93 F CB -0.255 38.718 39.000 -0.045 0.000 1.091 93 F HN 0.132 nan 8.300 nan 0.000 0.563 94 I N -0.139 120.506 120.570 0.125 0.000 2.296 94 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 94 I C 2.195 178.339 176.117 0.045 0.000 1.087 94 I CA 0.965 62.311 61.300 0.077 0.000 1.393 94 I CB -0.359 37.674 38.000 0.055 0.000 1.093 94 I HN 0.002 nan 8.210 nan 0.000 0.421 95 I N 0.985 121.562 120.570 0.012 0.000 2.315 95 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 95 I C 1.987 178.113 176.117 0.015 0.000 1.125 95 I CA 1.630 62.929 61.300 -0.001 0.000 1.392 95 I CB -0.612 37.367 38.000 -0.036 0.000 1.065 95 I HN 0.285 nan 8.210 nan 0.000 0.424 96 G N -0.208 108.611 108.800 0.032 0.000 3.605 96 G HA2 0.026 3.986 3.960 -0.000 0.000 0.277 96 G HA3 0.026 3.986 3.960 -0.000 0.000 0.277 96 G C 1.149 176.159 174.900 0.184 0.000 1.093 96 G CA -0.194 44.969 45.100 0.105 0.000 0.821 96 G HN 0.390 nan 8.290 nan 0.000 0.532 97 E N 0.700 120.972 120.200 0.119 0.000 2.058 97 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 97 E C 1.957 178.592 176.600 0.058 0.000 0.997 97 E CA 1.448 57.903 56.400 0.092 0.000 0.801 97 E CB -0.077 29.659 29.700 0.059 0.000 0.746 97 E HN 0.581 nan 8.360 nan 0.000 0.450 98 E N -0.381 119.857 120.200 0.063 0.000 2.051 98 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 98 E C 1.979 178.609 176.600 0.050 0.000 0.991 98 E CA 1.269 57.691 56.400 0.036 0.000 0.799 98 E CB -0.372 29.357 29.700 0.048 0.000 0.748 98 E HN 0.395 nan 8.360 nan 0.000 0.449 99 F N 1.277 121.214 119.950 -0.022 0.000 2.126 99 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 99 F C 1.882 177.671 175.800 -0.018 0.000 1.096 99 F CA 1.668 59.655 58.000 -0.022 0.000 1.255 99 F CB -0.173 38.813 39.000 -0.024 0.000 0.997 99 F HN 0.026 nan 8.300 nan 0.000 0.479 100 I N -0.006 120.504 120.570 -0.101 0.000 2.286 100 I HA -0.034 4.136 4.170 -0.000 0.000 0.245 100 I C 2.227 178.223 176.117 -0.202 0.000 1.104 100 I CA 0.939 62.130 61.300 -0.183 0.000 1.397 100 I CB -1.266 36.782 38.000 0.079 0.000 1.072 100 I HN 0.482 nan 8.210 nan 0.000 0.417 101 G N 1.067 109.760 108.800 -0.179 0.000 2.596 101 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.304 101 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.304 101 G C 0.666 175.375 174.900 -0.318 0.000 1.189 101 G CA 0.619 45.529 45.100 -0.318 0.000 0.986 101 G HN 0.436 nan 8.290 nan 0.000 0.548 102 H N 2.326 121.377 119.070 -0.033 0.000 2.586 102 H HA 0.270 4.826 4.556 -0.000 0.000 0.273 102 H C 0.422 175.743 175.328 -0.012 0.000 0.997 102 H CA 0.499 56.538 56.048 -0.016 0.000 1.177 102 H CB 0.180 29.933 29.762 -0.015 0.000 1.471 102 H HN 0.437 nan 8.280 nan 0.000 0.538 103 D N 1.261 121.687 120.400 0.043 0.000 2.348 103 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 103 D C 0.187 176.522 176.300 0.058 0.000 1.110 103 D CA -0.282 53.736 54.000 0.031 0.000 0.967 103 D CB 1.424 42.203 40.800 -0.036 0.000 1.139 103 D HN 0.070 nan 8.370 nan 0.000 0.466 104 D N -0.107 120.338 120.400 0.076 0.000 2.363 104 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 104 D C -0.254 176.126 176.300 0.134 0.000 1.236 104 D CA 0.255 54.327 54.000 0.119 0.000 0.927 104 D CB 0.871 41.747 40.800 0.126 0.000 1.150 104 D HN 0.143 nan 8.370 nan 0.000 0.458 105 C N 0.477 119.894 119.300 0.196 0.000 2.811 105 C HA 0.642 5.102 4.460 -0.000 0.000 0.352 105 C C -0.664 174.437 174.990 0.185 0.000 1.098 105 C CA -0.404 58.745 59.018 0.219 0.000 1.295 105 C CB 0.543 28.472 27.740 0.315 0.000 1.758 105 C HN 0.645 nan 8.230 nan 0.000 0.488 106 A N 3.967 126.797 122.820 0.017 0.000 2.295 106 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 106 A C -1.167 176.365 177.584 -0.086 0.000 1.134 106 A CA -0.425 51.428 52.037 -0.305 0.000 0.827 106 A CB 1.069 19.630 19.000 -0.733 0.000 1.136 106 A HN 1.195 nan 8.150 nan 0.000 0.493 107 L N 2.273 123.453 121.223 -0.071 0.000 2.409 107 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 107 L C -1.220 175.691 176.870 0.068 0.000 0.980 107 L CA -0.489 54.399 54.840 0.080 0.000 0.826 107 L CB 1.871 44.097 42.059 0.279 0.000 1.268 107 L HN 0.657 nan 8.230 nan 0.000 0.407 108 V N 5.988 125.917 119.914 0.025 0.000 2.709 108 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 108 V C -0.657 175.493 176.094 0.094 0.000 1.062 108 V CA -0.705 61.625 62.300 0.050 0.000 0.901 108 V CB 2.231 34.044 31.823 -0.016 0.000 1.003 108 V HN 0.741 nan 8.190 nan 0.000 0.425 109 L N 5.630 126.946 121.223 0.154 0.000 2.380 109 L HA 0.359 4.699 4.340 -0.000 0.000 0.273 109 L C 1.799 178.730 176.870 0.102 0.000 1.138 109 L CA 0.492 55.409 54.840 0.128 0.000 0.832 109 L CB 0.846 43.003 42.059 0.164 0.000 1.124 109 L HN 0.840 nan 8.230 nan 0.000 0.454 110 G N 1.315 110.151 108.800 0.060 0.000 2.535 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 110 G C 0.718 175.671 174.900 0.087 0.000 1.122 110 G CA 0.577 45.711 45.100 0.056 0.000 0.769 110 G HN 0.877 nan 8.290 nan 0.000 0.549 111 D N -1.017 119.425 120.400 0.069 0.000 2.424 111 D HA 0.037 4.677 4.640 -0.000 0.000 0.220 111 D C 0.133 176.423 176.300 -0.018 0.000 1.150 111 D CA -0.579 53.440 54.000 0.031 0.000 0.831 111 D CB -0.654 40.153 40.800 0.012 0.000 0.981 111 D HN 0.103 nan 8.370 nan 0.000 0.500 112 N N 0.759 119.481 118.700 0.037 0.000 2.434 112 N HA 0.328 5.068 4.740 -0.000 0.000 0.272 112 N C -0.633 174.832 175.510 -0.075 0.000 1.040 112 N CA -0.400 52.629 53.050 -0.036 0.000 0.956 112 N CB 1.567 40.124 38.487 0.117 0.000 1.108 112 N HN 0.077 nan 8.380 nan 0.000 0.481 113 I N 3.734 124.136 120.570 -0.281 0.000 2.382 113 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 113 I C -0.931 175.085 176.117 -0.169 0.000 1.007 113 I CA -0.552 60.670 61.300 -0.130 0.000 1.142 113 I CB 0.665 38.530 38.000 -0.225 0.000 1.289 113 I HN 0.275 nan 8.210 nan 0.000 0.453 114 F N 5.975 126.065 119.950 0.232 0.000 2.443 114 F HA 0.515 5.042 4.527 0.000 0.000 0.335 114 F C -0.426 175.579 175.800 0.341 0.000 1.104 114 F CA -0.767 57.382 58.000 0.248 0.000 1.013 114 F CB 1.465 40.544 39.000 0.131 0.000 1.136 114 F HN 0.295 nan 8.300 nan 0.000 0.470 115 Y N 0.959 121.494 120.300 0.391 0.000 2.421 115 Y HA 0.740 5.290 4.550 -0.000 0.000 0.339 115 Y C -0.620 175.459 175.900 0.299 0.000 0.996 115 Y CA -1.077 57.227 58.100 0.339 0.000 1.046 115 Y CB 2.257 40.957 38.460 0.399 0.000 1.226 115 Y HN 0.743 nan 8.280 nan 0.000 0.445 116 G N 4.493 112.964 108.800 -0.548 0.000 2.299 116 G HA2 0.048 4.008 3.960 -0.000 0.000 0.312 116 G HA3 0.048 4.008 3.960 -0.000 0.000 0.312 116 G C -0.541 174.066 174.900 -0.489 0.000 1.654 116 G CA -0.607 44.131 45.100 -0.603 0.000 0.912 116 G HN 0.857 nan 8.290 nan 0.000 0.667 117 H N 1.455 120.217 119.070 -0.513 0.000 2.357 117 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 117 H C 1.010 176.223 175.328 -0.191 0.000 1.108 117 H CA 2.161 58.034 56.048 -0.292 0.000 1.273 117 H CB 0.421 30.063 29.762 -0.199 0.000 1.367 117 H HN 0.504 nan 8.280 nan 0.000 0.498 118 D N 0.349 120.738 120.400 -0.018 0.000 2.339 118 D HA -0.040 4.600 4.640 -0.000 0.000 0.217 118 D C 2.215 178.620 176.300 0.175 0.000 1.050 118 D CA -0.147 53.914 54.000 0.102 0.000 0.856 118 D CB 0.119 40.998 40.800 0.132 0.000 0.922 118 D HN 0.273 nan 8.370 nan 0.000 0.518 119 L N 1.822 123.153 121.223 0.181 0.000 2.013 119 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 119 L C -0.900 176.037 176.870 0.112 0.000 1.073 119 L CA 2.210 57.213 54.840 0.272 0.000 0.753 119 L CB -1.238 40.951 42.059 0.217 0.000 0.890 119 L HN -0.053 nan 8.230 nan 0.000 0.432 120 P HA -0.209 nan 4.420 nan 0.000 0.216 120 P C 1.361 178.668 177.300 0.011 0.000 1.153 120 P CA 1.800 64.903 63.100 0.004 0.000 0.858 120 P CB -0.082 31.598 31.700 -0.034 0.000 0.789 121 K N -0.680 119.737 120.400 0.029 0.000 2.057 121 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 121 K C 2.174 178.779 176.600 0.007 0.000 1.049 121 K CA 1.101 57.399 56.287 0.019 0.000 0.931 121 K CB -0.826 31.696 32.500 0.037 0.000 0.714 121 K HN 0.162 nan 8.250 nan 0.000 0.440 122 L N 0.636 121.894 121.223 0.059 0.000 2.042 122 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 122 L C 2.549 179.419 176.870 0.000 0.000 1.076 122 L CA 1.379 56.243 54.840 0.041 0.000 0.749 122 L CB -0.251 41.914 42.059 0.176 0.000 0.893 122 L HN 0.301 nan 8.230 nan 0.000 0.432 123 M N -1.308 118.304 119.600 0.020 0.000 2.254 123 M HA -0.175 4.304 4.480 -0.000 0.000 0.265 123 M C 2.072 178.218 176.300 -0.257 0.000 1.066 123 M CA 1.099 56.313 55.300 -0.142 0.000 1.123 123 M CB -0.194 32.375 32.600 -0.051 0.000 1.388 123 M HN 0.102 nan 8.290 nan 0.000 0.425 124 E N 1.105 121.230 120.200 -0.125 0.000 2.031 124 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 124 E C 1.908 178.420 176.600 -0.147 0.000 0.994 124 E CA 2.000 58.337 56.400 -0.105 0.000 0.800 124 E CB -0.215 29.453 29.700 -0.054 0.000 0.752 124 E HN 0.387 nan 8.360 nan 0.000 0.447 125 A N 0.710 123.440 122.820 -0.151 0.000 1.917 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 125 A C 2.428 179.873 177.584 -0.232 0.000 1.182 125 A CA 2.556 54.493 52.037 -0.166 0.000 0.633 125 A CB -1.089 17.813 19.000 -0.163 0.000 0.819 125 A HN 0.387 nan 8.150 nan 0.000 0.448 126 A N -0.956 121.645 122.820 -0.365 0.000 1.929 126 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 126 A C 2.193 179.538 177.584 -0.399 0.000 1.176 126 A CA 1.539 53.288 52.037 -0.480 0.000 0.628 126 A CB -0.718 17.800 19.000 -0.804 0.000 0.816 126 A HN 0.383 nan 8.150 nan 0.000 0.444 127 V N 1.047 120.728 119.914 -0.389 0.000 2.427 127 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 127 V C 1.504 177.561 176.094 -0.060 0.000 1.051 127 V CA 1.833 64.061 62.300 -0.120 0.000 1.048 127 V CB -0.787 31.012 31.823 -0.041 0.000 0.666 127 V HN 0.531 nan 8.190 nan 0.000 0.456 128 N N 0.189 118.836 118.700 -0.090 0.000 2.434 128 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 128 N C 0.597 176.074 175.510 -0.055 0.000 1.183 128 N CA 0.280 53.297 53.050 -0.056 0.000 0.849 128 N CB -0.108 38.344 38.487 -0.057 0.000 0.992 128 N HN 0.473 nan 8.380 nan 0.000 0.460 129 K N 1.571 121.932 120.400 -0.066 0.000 2.297 129 K HA 0.042 4.362 4.320 -0.000 0.000 0.286 129 K C 0.879 177.470 176.600 -0.015 0.000 1.053 129 K CA -0.096 56.159 56.287 -0.053 0.000 0.940 129 K CB 0.824 33.279 32.500 -0.076 0.000 1.019 129 K HN 0.219 nan 8.250 nan 0.000 0.475 130 E N 1.485 121.680 120.200 -0.008 0.000 2.152 130 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 130 E C 0.403 177.020 176.600 0.029 0.000 0.983 130 E CA 0.463 56.868 56.400 0.009 0.000 0.818 130 E CB 0.082 29.784 29.700 0.004 0.000 0.758 130 E HN 0.516 nan 8.360 nan 0.000 0.467 131 S N -0.905 114.816 115.700 0.034 0.000 2.638 131 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 131 S C 0.277 174.930 174.600 0.087 0.000 1.157 131 S CA -0.425 57.818 58.200 0.070 0.000 0.826 131 S CB 2.040 65.281 63.200 0.067 0.000 1.139 131 S HN 0.504 nan 8.310 nan 0.000 0.474 132 G N 0.455 109.363 108.800 0.179 0.000 2.584 132 G HA2 0.430 4.390 3.960 -0.000 0.000 0.229 132 G HA3 0.430 4.390 3.960 -0.000 0.000 0.229 132 G C -0.167 174.711 174.900 -0.037 0.000 1.320 132 G CA -0.137 45.097 45.100 0.225 0.000 0.891 132 G HN 2.157 nan 8.290 nan 0.000 0.573 133 A N -1.628 121.032 122.820 -0.266 0.000 2.515 133 A HA 0.953 5.273 4.320 -0.000 0.000 0.296 133 A C -0.221 177.221 177.584 -0.237 0.000 1.094 133 A CA 0.614 52.399 52.037 -0.420 0.000 0.718 133 A CB 1.957 20.428 19.000 -0.881 0.000 1.307 133 A HN 1.708 nan 8.150 nan 0.000 0.408 134 T N 1.349 115.784 114.554 -0.198 0.000 2.841 134 T HA 0.585 4.935 4.350 -0.000 0.000 0.285 134 T C -0.164 174.488 174.700 -0.080 0.000 0.991 134 T CA -0.372 61.620 62.100 -0.179 0.000 0.966 134 T CB 1.019 69.742 68.868 -0.241 0.000 0.962 134 T HN 1.373 nan 8.240 nan 0.000 0.438 135 V N 0.249 120.093 119.914 -0.116 0.000 2.850 135 V HA 0.831 4.951 4.120 -0.000 0.000 0.315 135 V C -1.076 174.906 176.094 -0.188 0.000 1.064 135 V CA -1.097 61.205 62.300 0.003 0.000 0.979 135 V CB 1.134 33.011 31.823 0.090 0.000 1.039 135 V HN 0.677 nan 8.190 nan 0.000 0.452 136 F N 1.693 121.523 119.950 -0.199 0.000 2.426 136 F HA 0.821 5.348 4.527 -0.000 0.000 0.348 136 F C 0.611 176.306 175.800 -0.175 0.000 1.124 136 F CA -0.261 57.611 58.000 -0.214 0.000 1.008 136 F CB 1.615 40.444 39.000 -0.286 0.000 1.139 136 F HN 0.897 nan 8.300 nan 0.000 0.452 137 A N 3.718 126.550 122.820 0.021 0.000 2.325 137 A HA 0.703 5.023 4.320 -0.000 0.000 0.333 137 A C -2.052 175.637 177.584 0.175 0.000 1.155 137 A CA -0.570 51.550 52.037 0.139 0.000 0.814 137 A CB 0.794 20.012 19.000 0.363 0.000 1.206 137 A HN 0.695 nan 8.150 nan 0.000 0.482 138 Y N 1.722 121.985 120.300 -0.061 0.000 2.373 138 Y HA 0.362 4.912 4.550 -0.000 0.000 0.336 138 Y C -0.062 175.762 175.900 -0.127 0.000 0.979 138 Y CA -0.680 57.367 58.100 -0.087 0.000 1.080 138 Y CB 1.173 39.559 38.460 -0.123 0.000 1.190 138 Y HN 0.840 nan 8.280 nan 0.000 0.446 139 H N 5.825 124.413 119.070 -0.803 0.000 3.091 139 H HA 0.333 4.889 4.556 -0.000 0.000 0.289 139 H C -0.516 174.590 175.328 -0.370 0.000 0.995 139 H CA 0.727 56.293 56.048 -0.803 0.000 1.461 139 H CB -0.063 29.221 29.762 -0.797 0.000 1.510 139 H HN 0.600 nan 8.280 nan 0.000 0.546 140 V N 2.947 123.029 119.914 0.279 0.000 3.234 140 V HA 0.406 4.526 4.120 -0.000 0.000 0.317 140 V C 0.618 176.906 176.094 0.323 0.000 1.147 140 V CA -0.904 61.608 62.300 0.353 0.000 1.037 140 V CB 1.898 34.023 31.823 0.503 0.000 1.148 140 V HN 0.641 nan 8.190 nan 0.000 0.455 141 N N 0.430 119.252 118.700 0.203 0.000 2.227 141 N HA 0.128 4.868 4.740 -0.000 0.000 0.196 141 N C -0.194 175.373 175.510 0.095 0.000 1.142 141 N CA 0.685 53.815 53.050 0.133 0.000 0.887 141 N CB 0.219 38.745 38.487 0.065 0.000 1.022 141 N HN 0.937 nan 8.380 nan 0.000 0.500 142 D N -0.708 119.747 120.400 0.091 0.000 2.886 142 D HA 0.249 4.888 4.640 -0.000 0.000 0.355 142 D C -2.145 174.157 176.300 0.004 0.000 1.274 142 D CA -1.389 52.620 54.000 0.014 0.000 0.836 142 D CB 0.836 41.602 40.800 -0.056 0.000 1.109 142 D HN -0.081 nan 8.370 nan 0.000 0.488 143 P HA -0.243 nan 4.420 nan 0.000 0.218 143 P C 1.487 178.824 177.300 0.063 0.000 1.147 143 P CA 1.408 64.583 63.100 0.124 0.000 0.827 143 P CB 0.124 31.886 31.700 0.103 0.000 0.778 144 E N 0.228 120.431 120.200 0.005 0.000 2.401 144 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 144 E C 1.455 178.026 176.600 -0.048 0.000 1.023 144 E CA 0.820 57.215 56.400 -0.009 0.000 0.859 144 E CB -0.305 29.386 29.700 -0.016 0.000 0.780 144 E HN 0.314 nan 8.360 nan 0.000 0.523 145 R N -0.696 119.705 120.500 -0.164 0.000 2.290 145 R HA 0.145 4.485 4.340 -0.000 0.000 0.197 145 R C -0.128 176.066 176.300 -0.177 0.000 0.913 145 R CA 0.163 56.102 56.100 -0.269 0.000 1.040 145 R CB 0.280 30.273 30.300 -0.512 0.000 0.992 145 R HN 0.122 nan 8.270 nan 0.000 0.500 146 Y N 0.144 120.516 120.300 0.120 0.000 2.562 146 Y HA 0.458 5.008 4.550 -0.000 0.000 0.343 146 Y C 0.867 176.851 175.900 0.141 0.000 1.025 146 Y CA -2.032 56.164 58.100 0.159 0.000 1.082 146 Y CB 0.759 39.351 38.460 0.220 0.000 1.264 146 Y HN -0.059 nan 8.280 nan 0.000 0.478 147 G N 1.134 110.139 108.800 0.342 0.000 2.254 147 G HA2 0.382 4.342 3.960 -0.000 0.000 0.253 147 G HA3 0.382 4.342 3.960 -0.000 0.000 0.253 147 G C -0.852 174.184 174.900 0.227 0.000 1.246 147 G CA -0.124 45.119 45.100 0.238 0.000 0.946 147 G HN 0.362 nan 8.290 nan 0.000 0.474 148 V N 3.179 123.202 119.914 0.180 0.000 2.547 148 V HA 0.539 4.659 4.120 -0.000 0.000 0.299 148 V C 0.095 176.268 176.094 0.132 0.000 1.040 148 V CA -0.831 61.566 62.300 0.162 0.000 0.913 148 V CB 1.662 33.562 31.823 0.129 0.000 0.992 148 V HN 0.579 nan 8.190 nan 0.000 0.449 149 V N 4.168 124.164 119.914 0.136 0.000 2.604 149 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 149 V C -0.505 175.602 176.094 0.021 0.000 1.043 149 V CA -0.302 62.067 62.300 0.116 0.000 0.888 149 V CB 1.815 33.746 31.823 0.179 0.000 0.995 149 V HN 1.046 nan 8.190 nan 0.000 0.429 150 E N 6.139 126.320 120.200 -0.031 0.000 2.165 150 E HA 0.552 4.902 4.350 -0.000 0.000 0.266 150 E C -1.584 174.939 176.600 -0.128 0.000 0.889 150 E CA -0.619 55.665 56.400 -0.194 0.000 0.756 150 E CB 1.416 31.038 29.700 -0.130 0.000 1.131 150 E HN 0.623 nan 8.360 nan 0.000 0.411 151 F N 1.475 121.343 119.950 -0.137 0.000 2.598 151 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 151 F C -0.021 175.708 175.800 -0.118 0.000 1.057 151 F CA -1.432 56.493 58.000 -0.124 0.000 0.957 151 F CB 0.445 39.354 39.000 -0.151 0.000 1.278 151 F HN 0.230 nan 8.300 nan 0.000 0.484 152 D N 0.017 120.558 120.400 0.236 0.000 2.447 152 D HA 0.089 4.729 4.640 -0.000 0.000 0.265 152 D C 0.803 177.207 176.300 0.173 0.000 1.250 152 D CA -0.085 53.989 54.000 0.124 0.000 1.046 152 D CB 1.107 41.942 40.800 0.058 0.000 1.095 152 D HN 0.820 nan 8.370 nan 0.000 0.555 153 Q N -0.291 119.553 119.800 0.074 0.000 2.137 153 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 153 Q C 1.441 177.441 176.000 0.000 0.000 0.960 153 Q CA 0.813 56.646 55.803 0.050 0.000 0.847 153 Q CB 0.156 28.908 28.738 0.022 0.000 0.915 153 Q HN 0.316 nan 8.270 nan 0.000 0.448 154 K N -0.863 119.529 120.400 -0.013 0.000 2.360 154 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 154 K C 0.973 177.518 176.600 -0.092 0.000 1.046 154 K CA 0.816 57.076 56.287 -0.044 0.000 0.945 154 K CB 0.159 32.639 32.500 -0.033 0.000 0.750 154 K HN 0.459 nan 8.250 nan 0.000 0.464 155 G N 1.583 110.317 108.800 -0.110 0.000 2.184 155 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 155 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 155 G C 0.179 174.964 174.900 -0.192 0.000 0.995 155 G CA 0.104 45.052 45.100 -0.253 0.000 0.651 155 G HN 0.347 nan 8.290 nan 0.000 0.511 156 T N -0.259 114.256 114.554 -0.065 0.000 2.817 156 T HA 0.753 5.102 4.350 -0.000 0.000 0.293 156 T C 0.659 175.389 174.700 0.049 0.000 0.964 156 T CA 0.446 62.534 62.100 -0.020 0.000 1.085 156 T CB 2.066 70.931 68.868 -0.005 0.000 0.921 156 T HN 1.676 nan 8.240 nan 0.000 0.502 157 A N 2.897 125.750 122.820 0.054 0.000 2.498 157 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 157 A C 1.118 178.748 177.584 0.077 0.000 1.068 157 A CA -0.649 51.449 52.037 0.101 0.000 0.766 157 A CB 0.101 19.155 19.000 0.091 0.000 1.003 157 A HN 0.882 nan 8.150 nan 0.000 0.497 158 V N 1.330 121.285 119.914 0.068 0.000 3.212 158 V HA 0.195 4.315 4.120 -0.000 0.000 0.244 158 V C 1.003 177.115 176.094 0.031 0.000 1.151 158 V CA 1.480 63.801 62.300 0.034 0.000 1.119 158 V CB 0.275 32.101 31.823 0.006 0.000 0.838 158 V HN 0.900 nan 8.190 nan 0.000 0.470 159 S N -0.749 114.973 115.700 0.036 0.000 2.570 159 S HA 0.769 5.239 4.470 -0.000 0.000 0.270 159 S C -1.878 172.756 174.600 0.057 0.000 1.149 159 S CA -0.445 57.777 58.200 0.036 0.000 0.837 159 S CB 1.901 65.110 63.200 0.016 0.000 1.124 159 S HN 0.145 nan 8.310 nan 0.000 0.465 160 L N 2.650 123.911 121.223 0.063 0.000 2.620 160 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 160 L C -1.259 175.659 176.870 0.080 0.000 0.978 160 L CA -0.108 54.783 54.840 0.085 0.000 0.897 160 L CB 1.735 43.854 42.059 0.099 0.000 1.207 160 L HN 0.700 nan 8.230 nan 0.000 0.425 161 E N 2.506 122.756 120.200 0.083 0.000 2.207 161 E HA 0.158 4.508 4.350 -0.000 0.000 0.250 161 E C -0.810 175.846 176.600 0.094 0.000 0.890 161 E CA -0.723 55.722 56.400 0.076 0.000 0.749 161 E CB 1.972 31.708 29.700 0.060 0.000 1.193 161 E HN 0.281 nan 8.360 nan 0.000 0.423 162 E N 4.255 124.512 120.200 0.095 0.000 2.037 162 E HA -0.083 4.267 4.350 -0.000 0.000 0.253 162 E C -0.923 175.735 176.600 0.096 0.000 1.265 162 E CA 0.352 56.817 56.400 0.108 0.000 0.972 162 E CB -0.447 29.313 29.700 0.099 0.000 1.054 162 E HN 0.348 nan 8.360 nan 0.000 0.432 163 K N 2.964 123.429 120.400 0.108 0.000 3.795 163 K HA -0.106 4.214 4.320 -0.000 0.000 0.287 163 K C -2.213 174.422 176.600 0.059 0.000 1.083 163 K CA 0.426 56.763 56.287 0.082 0.000 0.875 163 K CB -1.348 31.194 32.500 0.069 0.000 1.413 163 K HN 0.517 nan 8.250 nan 0.000 0.447 172 A N 2.297 125.245 122.820 0.214 0.000 2.316 172 A HA 0.748 5.068 4.320 -0.000 0.000 0.284 172 A C -0.521 177.090 177.584 0.045 0.000 1.115 172 A CA -0.607 51.544 52.037 0.190 0.000 0.812 172 A CB 0.548 19.677 19.000 0.214 0.000 1.064 172 A HN 0.470 nan 8.150 nan 0.000 0.489 173 V N 2.796 122.746 119.914 0.059 0.000 2.488 173 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 173 V C 1.142 177.117 176.094 -0.197 0.000 1.046 173 V CA 0.247 62.549 62.300 0.004 0.000 0.986 173 V CB 0.645 32.555 31.823 0.145 0.000 0.989 173 V HN 1.109 nan 8.190 nan 0.000 0.475 174 T N 1.711 116.023 114.554 -0.403 0.000 2.862 174 T HA 0.432 4.782 4.350 -0.000 0.000 0.276 174 T C 1.064 175.549 174.700 -0.358 0.000 0.974 174 T CA 0.003 61.709 62.100 -0.657 0.000 0.966 174 T CB 1.457 69.747 68.868 -0.964 0.000 1.072 174 T HN 0.782 nan 8.240 nan 0.000 0.538 175 G N -0.020 108.725 108.800 -0.093 0.000 3.424 175 G HA2 0.406 4.366 3.960 -0.000 0.000 0.263 175 G HA3 0.406 4.366 3.960 -0.000 0.000 0.263 175 G C -0.321 174.477 174.900 -0.171 0.000 1.310 175 G CA -0.256 44.833 45.100 -0.018 0.000 1.089 175 G HN 0.616 nan 8.290 nan 0.000 0.534 176 L N 0.528 121.426 121.223 -0.541 0.000 2.343 176 L HA 0.713 5.053 4.340 -0.000 0.000 0.278 176 L C -1.677 174.794 176.870 -0.665 0.000 0.996 176 L CA -1.701 52.781 54.840 -0.597 0.000 0.831 176 L CB 1.011 42.497 42.059 -0.954 0.000 1.232 176 L HN 0.125 nan 8.230 nan 0.000 0.413 177 Y N 4.277 124.461 120.300 -0.194 0.000 2.477 177 Y HA 0.646 5.196 4.550 -0.000 0.000 0.347 177 Y C -0.994 174.590 175.900 -0.526 0.000 0.981 177 Y CA -0.817 57.141 58.100 -0.237 0.000 1.033 177 Y CB 1.799 40.108 38.460 -0.252 0.000 1.245 177 Y HN 0.362 nan 8.280 nan 0.000 0.455 178 F N 2.179 121.939 119.950 -0.318 0.000 2.449 178 F HA 0.554 5.081 4.527 -0.000 0.000 0.342 178 F C -0.898 174.572 175.800 -0.550 0.000 1.127 178 F CA -1.224 56.597 58.000 -0.297 0.000 0.975 178 F CB 0.927 39.870 39.000 -0.095 0.000 1.146 178 F HN 0.365 nan 8.300 nan 0.000 0.444 179 Y N 1.015 121.392 120.300 0.128 0.000 2.509 179 Y HA 0.376 4.925 4.550 -0.000 0.000 0.341 179 Y C -0.014 175.926 175.900 0.066 0.000 1.038 179 Y CA -1.407 56.690 58.100 -0.005 0.000 1.089 179 Y CB 1.382 39.806 38.460 -0.060 0.000 1.241 179 Y HN 0.555 nan 8.280 nan 0.000 0.468 180 D N -0.493 120.053 120.400 0.244 0.000 2.411 180 D HA 0.012 4.652 4.640 -0.000 0.000 0.251 180 D C 0.637 177.046 176.300 0.183 0.000 1.201 180 D CA -0.430 53.687 54.000 0.195 0.000 0.996 180 D CB 0.534 41.438 40.800 0.173 0.000 1.101 180 D HN 0.488 nan 8.370 nan 0.000 0.504 181 N N -0.409 118.367 118.700 0.128 0.000 2.272 181 N HA -0.221 4.518 4.740 -0.000 0.000 0.185 181 N C 1.435 176.981 175.510 0.060 0.000 1.014 181 N CA 1.574 54.681 53.050 0.095 0.000 0.870 181 N CB -0.430 38.112 38.487 0.092 0.000 0.975 181 N HN 0.470 nan 8.380 nan 0.000 0.433 182 S N -1.126 114.613 115.700 0.066 0.000 2.537 182 S HA -0.079 4.391 4.470 -0.000 0.000 0.240 182 S C 1.995 176.549 174.600 -0.075 0.000 0.981 182 S CA 0.881 59.081 58.200 -0.001 0.000 0.948 182 S CB -0.651 62.539 63.200 -0.018 0.000 0.759 182 S HN 0.152 nan 8.310 nan 0.000 0.531 183 V N 1.272 121.141 119.914 -0.074 0.000 2.515 183 V HA -0.091 4.029 4.120 -0.000 0.000 0.250 183 V C 2.272 178.153 176.094 -0.355 0.000 1.058 183 V CA 1.672 63.773 62.300 -0.331 0.000 1.064 183 V CB -0.421 30.971 31.823 -0.718 0.000 0.675 183 V HN 0.517 nan 8.190 nan 0.000 0.461 184 V N 0.012 119.828 119.914 -0.163 0.000 2.343 184 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 184 V C 2.538 178.604 176.094 -0.048 0.000 1.051 184 V CA 2.301 64.574 62.300 -0.044 0.000 1.036 184 V CB -0.718 31.121 31.823 0.027 0.000 0.654 184 V HN 0.600 nan 8.190 nan 0.000 0.451 185 E N -0.056 120.106 120.200 -0.063 0.000 2.072 185 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 185 E C 2.181 178.729 176.600 -0.087 0.000 0.982 185 E CA 1.338 57.704 56.400 -0.057 0.000 0.803 185 E CB -0.306 29.364 29.700 -0.050 0.000 0.755 185 E HN 0.508 nan 8.360 nan 0.000 0.453 186 M N -0.314 119.200 119.600 -0.145 0.000 2.082 186 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 186 M C 2.312 178.539 176.300 -0.122 0.000 1.069 186 M CA 1.839 57.038 55.300 -0.168 0.000 1.102 186 M CB -0.431 32.011 32.600 -0.262 0.000 1.336 186 M HN 0.215 nan 8.290 nan 0.000 0.404 187 A N 0.385 123.129 122.820 -0.126 0.000 1.908 187 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 187 A C 2.090 179.673 177.584 -0.001 0.000 1.181 187 A CA 1.960 53.977 52.037 -0.032 0.000 0.627 187 A CB -0.583 18.460 19.000 0.072 0.000 0.818 187 A HN 0.438 nan 8.150 nan 0.000 0.445 188 K N -0.289 120.107 120.400 -0.007 0.000 2.148 188 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 188 K C 0.552 177.146 176.600 -0.009 0.000 1.050 188 K CA 1.292 57.580 56.287 0.001 0.000 0.942 188 K CB -0.069 32.433 32.500 0.003 0.000 0.724 188 K HN 0.399 nan 8.250 nan 0.000 0.446 189 N N 0.681 119.366 118.700 -0.025 0.000 2.276 189 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 189 N C -0.574 174.920 175.510 -0.026 0.000 1.127 189 N CA -0.016 53.019 53.050 -0.026 0.000 0.834 189 N CB 0.215 38.680 38.487 -0.036 0.000 1.014 189 N HN 0.027 nan 8.380 nan 0.000 0.491 190 L N 1.280 122.490 121.223 -0.021 0.000 2.326 190 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 190 L C 0.088 176.955 176.870 -0.004 0.000 1.092 190 L CA -0.266 54.564 54.840 -0.017 0.000 0.810 190 L CB 0.624 42.675 42.059 -0.014 0.000 1.153 190 L HN -0.215 nan 8.230 nan 0.000 0.439 191 K N 5.673 126.071 120.400 -0.003 0.000 2.276 191 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 191 K C -2.272 174.334 176.600 0.009 0.000 1.044 191 K CA -1.774 54.514 56.287 0.003 0.000 0.944 191 K CB 0.590 33.091 32.500 0.002 0.000 1.012 191 K HN 0.425 nan 8.250 nan 0.000 0.472 192 P HA -0.033 nan 4.420 nan 0.000 0.267 192 P C 0.027 177.337 177.300 0.017 0.000 1.200 192 P CA 0.043 63.152 63.100 0.016 0.000 0.772 192 P CB 0.491 32.200 31.700 0.015 0.000 0.855 193 S N 1.700 117.413 115.700 0.022 0.000 2.640 193 S HA 0.348 4.818 4.470 -0.000 0.000 0.262 193 S C 1.557 176.171 174.600 0.022 0.000 1.232 193 S CA 0.028 58.242 58.200 0.024 0.000 0.988 193 S CB 0.021 63.239 63.200 0.030 0.000 1.034 193 S HN 0.447 nan 8.310 nan 0.000 0.569 194 A N 1.129 123.963 122.820 0.023 0.000 1.948 194 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 194 A C 2.222 179.819 177.584 0.021 0.000 1.177 194 A CA 1.643 53.692 52.037 0.021 0.000 0.636 194 A CB -0.960 18.053 19.000 0.021 0.000 0.815 194 A HN 0.895 nan 8.150 nan 0.000 0.449 195 R N -1.001 119.513 120.500 0.024 0.000 2.335 195 R HA 0.310 4.650 4.340 -0.000 0.000 0.223 195 R C 0.988 177.301 176.300 0.023 0.000 0.940 195 R CA 0.650 56.764 56.100 0.024 0.000 1.086 195 R CB -0.784 29.532 30.300 0.028 0.000 1.073 195 R HN 0.811 nan 8.270 nan 0.000 0.504 196 G N 0.729 109.542 108.800 0.021 0.000 2.147 196 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 196 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 196 G C -0.351 174.562 174.900 0.021 0.000 1.005 196 G CA 0.270 45.382 45.100 0.020 0.000 0.713 196 G HN 0.534 nan 8.290 nan 0.000 0.515 197 E N -0.577 119.637 120.200 0.024 0.000 2.183 197 E HA 0.539 4.889 4.350 -0.000 0.000 0.271 197 E C 0.478 177.094 176.600 0.028 0.000 0.919 197 E CA -0.939 55.477 56.400 0.027 0.000 0.781 197 E CB 0.948 30.666 29.700 0.031 0.000 1.140 197 E HN 0.245 nan 8.360 nan 0.000 0.402 198 L N 3.997 125.237 121.223 0.027 0.000 2.369 198 L HA 0.134 4.473 4.340 -0.000 0.000 0.279 198 L C 0.187 177.079 176.870 0.038 0.000 1.108 198 L CA 0.073 54.932 54.840 0.031 0.000 0.852 198 L CB 0.114 42.194 42.059 0.035 0.000 1.169 198 L HN 0.297 nan 8.230 nan 0.000 0.452 199 E N 3.067 123.290 120.200 0.039 0.000 2.156 199 E HA 0.096 4.446 4.350 -0.000 0.000 0.279 199 E C 0.745 177.371 176.600 0.044 0.000 0.965 199 E CA -0.563 55.864 56.400 0.045 0.000 0.789 199 E CB 2.541 32.271 29.700 0.049 0.000 1.098 199 E HN 0.449 nan 8.360 nan 0.000 0.397 200 I N 3.031 123.623 120.570 0.037 0.000 2.335 200 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 200 I C 1.686 177.821 176.117 0.030 0.000 1.129 200 I CA 1.813 63.113 61.300 0.000 0.000 1.402 200 I CB -0.175 37.749 38.000 -0.128 0.000 1.069 200 I HN 0.442 nan 8.210 nan 0.000 0.424 201 T N 0.032 114.628 114.554 0.071 0.000 2.821 201 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 201 T C 1.595 176.348 174.700 0.089 0.000 1.046 201 T CA 1.504 63.666 62.100 0.104 0.000 1.139 201 T CB -0.368 68.568 68.868 0.114 0.000 0.871 201 T HN 0.349 nan 8.240 nan 0.000 0.454 202 D N 1.057 121.495 120.400 0.063 0.000 2.097 202 D HA 0.006 4.646 4.640 -0.000 0.000 0.195 202 D C 2.103 178.429 176.300 0.043 0.000 0.989 202 D CA 0.710 54.738 54.000 0.047 0.000 0.827 202 D CB -0.374 40.443 40.800 0.029 0.000 0.966 202 D HN 0.327 nan 8.370 nan 0.000 0.456 203 I N 1.299 121.887 120.570 0.030 0.000 2.163 203 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 203 I C 1.937 178.153 176.117 0.164 0.000 1.085 203 I CA 0.927 62.237 61.300 0.017 0.000 1.347 203 I CB -0.141 37.805 38.000 -0.090 0.000 1.044 203 I HN -0.033 nan 8.210 nan 0.000 0.408 204 N N 0.421 119.234 118.700 0.189 0.000 2.166 204 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 204 N C 1.848 177.494 175.510 0.227 0.000 1.019 204 N CA 1.031 54.243 53.050 0.270 0.000 0.856 204 N CB -0.443 38.185 38.487 0.234 0.000 0.993 204 N HN 0.349 nan 8.380 nan 0.000 0.426 205 R N 1.010 121.599 120.500 0.148 0.000 2.070 205 R HA 0.005 4.345 4.340 -0.000 0.000 0.233 205 R C 2.212 178.568 176.300 0.093 0.000 1.137 205 R CA 0.968 57.134 56.100 0.109 0.000 0.945 205 R CB -0.339 30.005 30.300 0.074 0.000 0.845 205 R HN 0.117 nan 8.270 nan 0.000 0.430 206 I N 0.037 120.641 120.570 0.057 0.000 2.113 206 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 206 I C 2.010 178.118 176.117 -0.014 0.000 1.057 206 I CA 1.837 63.126 61.300 -0.019 0.000 1.314 206 I CB -0.476 37.461 38.000 -0.105 0.000 1.022 206 I HN 0.298 nan 8.210 nan 0.000 0.408 207 Y N -0.317 119.995 120.300 0.020 0.000 2.224 207 Y HA -0.289 4.261 4.550 -0.000 0.000 0.289 207 Y C 2.639 178.558 175.900 0.033 0.000 1.146 207 Y CA 1.755 59.875 58.100 0.034 0.000 1.182 207 Y CB -0.202 38.304 38.460 0.077 0.000 0.983 207 Y HN 0.183 nan 8.280 nan 0.000 0.524 208 M N 0.057 119.775 119.600 0.196 0.000 2.123 208 M HA -0.222 4.257 4.480 -0.000 0.000 0.263 208 M C 1.736 178.082 176.300 0.076 0.000 1.069 208 M CA 1.824 57.197 55.300 0.123 0.000 1.133 208 M CB -0.098 32.567 32.600 0.108 0.000 1.356 208 M HN 0.209 nan 8.290 nan 0.000 0.415 209 E N 0.173 120.407 120.200 0.057 0.000 2.171 209 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 209 E C 1.698 178.309 176.600 0.019 0.000 0.997 209 E CA 1.435 57.852 56.400 0.029 0.000 0.810 209 E CB -0.115 29.593 29.700 0.013 0.000 0.738 209 E HN 0.696 nan 8.360 nan 0.000 0.467 210 Q N -0.758 119.054 119.800 0.021 0.000 2.403 210 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 210 Q C 0.904 176.924 176.000 0.033 0.000 0.932 210 Q CA 0.354 56.163 55.803 0.010 0.000 0.945 210 Q CB 0.748 29.475 28.738 -0.019 0.000 1.045 210 Q HN 0.354 nan 8.270 nan 0.000 0.511 211 G N 1.919 110.747 108.800 0.047 0.000 2.225 211 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 211 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 211 G C 0.488 175.424 174.900 0.059 0.000 1.024 211 G CA 0.429 45.555 45.100 0.044 0.000 0.784 211 G HN 0.374 nan 8.290 nan 0.000 0.507 212 R N -1.407 119.157 120.500 0.106 0.000 2.509 212 R HA 0.368 4.708 4.340 -0.000 0.000 0.300 212 R C 0.251 176.637 176.300 0.143 0.000 0.985 212 R CA -0.405 55.781 56.100 0.144 0.000 1.092 212 R CB 0.656 31.095 30.300 0.232 0.000 1.237 212 R HN 0.294 nan 8.270 nan 0.000 0.546 213 L N 1.372 122.656 121.223 0.102 0.000 2.277 213 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 213 L C -0.500 176.353 176.870 -0.029 0.000 1.028 213 L CA -0.102 54.763 54.840 0.042 0.000 0.835 213 L CB 1.476 43.592 42.059 0.096 0.000 1.215 213 L HN -0.069 nan 8.230 nan 0.000 0.425 214 S N 3.027 118.670 115.700 -0.095 0.000 2.632 214 S HA 0.675 5.145 4.470 -0.000 0.000 0.267 214 S C -0.508 173.952 174.600 -0.234 0.000 1.276 214 S CA -0.628 57.471 58.200 -0.168 0.000 0.998 214 S CB 1.694 64.773 63.200 -0.202 0.000 0.953 214 S HN 0.394 nan 8.310 nan 0.000 0.547 215 V N 1.677 121.382 119.914 -0.348 0.000 2.443 215 V HA 0.579 4.698 4.120 -0.000 0.000 0.293 215 V C 0.024 175.753 176.094 -0.608 0.000 1.021 215 V CA -0.851 61.179 62.300 -0.449 0.000 0.848 215 V CB 1.148 32.681 31.823 -0.482 0.000 0.998 215 V HN 0.997 nan 8.190 nan 0.000 0.424 216 A N 6.274 128.669 122.820 -0.707 0.000 2.362 216 A HA 0.702 5.022 4.320 -0.000 0.000 0.276 216 A C -0.189 177.088 177.584 -0.511 0.000 1.153 216 A CA -0.226 51.356 52.037 -0.759 0.000 0.813 216 A CB 0.435 18.598 19.000 -1.396 0.000 1.081 216 A HN 0.912 nan 8.150 nan 0.000 0.507 217 M N 3.696 123.081 119.600 -0.357 0.000 2.157 217 M HA 0.497 4.977 4.480 -0.000 0.000 0.354 217 M C -0.912 175.295 176.300 -0.154 0.000 1.170 217 M CA -0.066 55.152 55.300 -0.137 0.000 1.060 217 M CB 0.543 33.110 32.600 -0.055 0.000 1.615 217 M HN 0.700 nan 8.290 nan 0.000 0.460 218 M N 5.180 124.704 119.600 -0.126 0.000 2.131 218 M HA 0.344 4.824 4.480 -0.000 0.000 0.345 218 M C 0.306 176.588 176.300 -0.030 0.000 1.060 218 M CA -0.464 54.599 55.300 -0.395 0.000 1.011 218 M CB 0.871 33.286 32.600 -0.308 0.000 1.328 218 M HN 0.888 nan 8.290 nan 0.000 0.396 219 G N 1.642 110.517 108.800 0.126 0.000 3.227 219 G HA2 0.353 4.313 3.960 -0.000 0.000 0.171 219 G HA3 0.353 4.313 3.960 -0.000 0.000 0.171 219 G C -0.314 174.725 174.900 0.231 0.000 1.463 219 G CA -0.627 44.554 45.100 0.136 0.000 1.016 219 G HN 0.632 nan 8.290 nan 0.000 0.594 220 R N 0.159 120.759 120.500 0.167 0.000 2.504 220 R HA 0.343 4.683 4.340 -0.000 0.000 0.291 220 R C 1.160 177.564 176.300 0.173 0.000 0.974 220 R CA 1.466 57.646 56.100 0.134 0.000 1.077 220 R CB -0.202 30.149 30.300 0.086 0.000 0.926 220 R HN 1.188 nan 8.270 nan 0.000 0.407 221 G N 2.659 111.546 108.800 0.145 0.000 2.232 221 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 221 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 221 G C -0.609 174.326 174.900 0.059 0.000 0.996 221 G CA -0.056 45.085 45.100 0.068 0.000 0.626 221 G HN 0.586 nan 8.290 nan 0.000 0.509 222 Y N 1.398 121.845 120.300 0.246 0.000 2.361 222 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 222 Y C 0.620 176.784 175.900 0.440 0.000 1.101 222 Y CA 0.022 58.329 58.100 0.345 0.000 1.137 222 Y CB 1.956 40.659 38.460 0.404 0.000 1.207 222 Y HN 0.478 nan 8.280 nan 0.000 0.463 223 A N 2.808 125.937 122.820 0.514 0.000 2.350 223 A HA 0.661 4.981 4.320 -0.000 0.000 0.324 223 A C -2.126 175.482 177.584 0.041 0.000 1.118 223 A CA -0.566 51.598 52.037 0.212 0.000 0.783 223 A CB 0.706 19.615 19.000 -0.152 0.000 1.236 223 A HN 0.794 nan 8.150 nan 0.000 0.457 224 W N 3.360 124.286 121.300 -0.623 0.000 2.756 224 W HA 0.643 5.303 4.660 0.000 0.000 0.333 224 W C -2.341 173.811 176.519 -0.611 0.000 1.025 224 W CA -0.857 56.004 57.345 -0.806 0.000 1.246 224 W CB 1.085 29.746 29.460 -1.331 0.000 1.358 224 W HN 0.529 nan 8.180 nan 0.000 0.444 225 L N 6.042 126.729 121.223 -0.893 0.000 2.317 225 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 225 L C -0.004 176.248 176.870 -1.031 0.000 1.024 225 L CA -0.579 53.760 54.840 -0.834 0.000 0.810 225 L CB 1.413 43.177 42.059 -0.492 0.000 1.240 225 L HN 0.271 nan 8.230 nan 0.000 0.427 226 D N 0.566 120.412 120.400 -0.924 0.000 2.192 226 D HA 0.265 4.904 4.640 -0.000 0.000 0.246 226 D C 0.006 176.099 176.300 -0.346 0.000 1.042 226 D CA -0.287 53.338 54.000 -0.626 0.000 0.847 226 D CB 1.996 42.442 40.800 -0.590 0.000 1.186 226 D HN 0.582 nan 8.370 nan 0.000 0.461 227 T N 0.437 114.854 114.554 -0.227 0.000 3.285 227 T HA 0.359 4.709 4.350 -0.000 0.000 0.232 227 T C 1.447 176.098 174.700 -0.083 0.000 0.973 227 T CA -0.422 61.590 62.100 -0.146 0.000 1.023 227 T CB 0.317 69.113 68.868 -0.120 0.000 1.158 227 T HN 0.313 nan 8.240 nan 0.000 0.590 228 G N 2.294 111.045 108.800 -0.082 0.000 2.480 228 G HA2 0.018 3.978 3.960 -0.000 0.000 0.216 228 G HA3 0.018 3.978 3.960 -0.000 0.000 0.216 228 G C 0.868 175.763 174.900 -0.007 0.000 1.200 228 G CA 1.115 46.192 45.100 -0.038 0.000 0.782 228 G HN 0.792 nan 8.290 nan 0.000 0.554 229 T N -4.526 110.031 114.554 0.004 0.000 2.841 229 T HA 0.412 4.762 4.350 -0.000 0.000 0.276 229 T C 0.976 175.768 174.700 0.153 0.000 1.003 229 T CA -0.304 61.836 62.100 0.067 0.000 0.995 229 T CB 1.242 70.115 68.868 0.008 0.000 1.260 229 T HN 0.310 nan 8.240 nan 0.000 0.581 230 H N -0.693 118.358 119.070 -0.031 0.000 2.421 230 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 230 H C 2.206 177.516 175.328 -0.029 0.000 1.087 230 H CA 1.213 57.248 56.048 -0.023 0.000 1.330 230 H CB 0.187 29.943 29.762 -0.010 0.000 1.388 230 H HN 0.442 nan 8.280 nan 0.000 0.526 231 Q N 0.806 120.664 119.800 0.097 0.000 2.046 231 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 231 Q C 2.609 178.604 176.000 -0.007 0.000 0.975 231 Q CA 1.862 57.682 55.803 0.028 0.000 0.836 231 Q CB -0.013 28.726 28.738 0.001 0.000 0.896 231 Q HN 0.441 nan 8.270 nan 0.000 0.428 232 S N -0.646 115.038 115.700 -0.026 0.000 2.428 232 S HA -0.095 4.375 4.470 -0.000 0.000 0.230 232 S C 1.824 176.377 174.600 -0.079 0.000 1.014 232 S CA 0.748 58.904 58.200 -0.072 0.000 0.957 232 S CB -0.363 62.774 63.200 -0.105 0.000 0.784 232 S HN 0.304 nan 8.310 nan 0.000 0.499 233 L N 1.336 122.529 121.223 -0.049 0.000 2.056 233 L HA 0.238 4.577 4.340 -0.000 0.000 0.207 233 L C 2.210 179.053 176.870 -0.044 0.000 1.078 233 L CA 1.443 56.249 54.840 -0.057 0.000 0.749 233 L CB -0.374 41.655 42.059 -0.050 0.000 0.901 233 L HN 0.416 nan 8.230 nan 0.000 0.433 234 I N -1.334 119.221 120.570 -0.024 0.000 2.617 234 I HA -0.194 3.976 4.170 -0.000 0.000 0.256 234 I C 2.071 178.176 176.117 -0.019 0.000 1.167 234 I CA 0.806 62.098 61.300 -0.014 0.000 1.469 234 I CB 0.073 38.073 38.000 -0.001 0.000 1.098 234 I HN 0.384 nan 8.210 nan 0.000 0.436 235 E N 0.842 121.024 120.200 -0.030 0.000 2.072 235 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 235 E C 2.253 178.839 176.600 -0.022 0.000 0.985 235 E CA 1.200 57.581 56.400 -0.032 0.000 0.801 235 E CB -0.123 29.544 29.700 -0.055 0.000 0.750 235 E HN 0.585 nan 8.360 nan 0.000 0.452 236 A N 0.819 123.604 122.820 -0.058 0.000 1.902 236 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 236 A C 2.327 179.908 177.584 -0.006 0.000 1.181 236 A CA 1.608 53.612 52.037 -0.055 0.000 0.623 236 A CB -0.442 18.468 19.000 -0.151 0.000 0.818 236 A HN 0.111 nan 8.150 nan 0.000 0.443 237 S N 0.583 116.272 115.700 -0.018 0.000 2.368 237 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 237 S C 1.923 176.493 174.600 -0.051 0.000 1.030 237 S CA 1.307 59.516 58.200 0.014 0.000 0.999 237 S CB -0.458 62.771 63.200 0.048 0.000 0.844 237 S HN 0.653 nan 8.310 nan 0.000 0.459 238 N N 0.991 119.664 118.700 -0.044 0.000 2.120 238 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 238 N C 1.460 176.917 175.510 -0.088 0.000 1.024 238 N CA 0.966 53.968 53.050 -0.080 0.000 0.852 238 N CB -0.555 37.911 38.487 -0.036 0.000 1.003 238 N HN 0.410 nan 8.380 nan 0.000 0.424 239 F N 2.117 121.973 119.950 -0.156 0.000 2.102 239 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 239 F C 2.048 177.722 175.800 -0.211 0.000 1.105 239 F CA 1.109 59.006 58.000 -0.171 0.000 1.239 239 F CB -0.235 38.669 39.000 -0.161 0.000 0.991 239 F HN -0.122 nan 8.300 nan 0.000 0.474 240 I N 0.929 121.304 120.570 -0.326 0.000 2.202 240 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 240 I C 2.788 178.627 176.117 -0.464 0.000 1.091 240 I CA 1.429 62.497 61.300 -0.387 0.000 1.368 240 I CB -2.228 35.760 38.000 -0.020 0.000 1.058 240 I HN 0.264 nan 8.210 nan 0.000 0.410 241 A N 0.494 122.939 122.820 -0.625 0.000 1.908 241 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 241 A C 2.457 179.730 177.584 -0.517 0.000 1.181 241 A CA 2.490 53.958 52.037 -0.947 0.000 0.627 241 A CB -1.060 17.301 19.000 -1.065 0.000 0.818 241 A HN 0.423 nan 8.150 nan 0.000 0.445 242 T N 0.403 114.713 114.554 -0.406 0.000 2.701 242 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 242 T C 1.824 176.335 174.700 -0.315 0.000 1.040 242 T CA 1.413 63.336 62.100 -0.295 0.000 1.147 242 T CB -0.289 68.447 68.868 -0.219 0.000 0.865 242 T HN 0.287 nan 8.240 nan 0.000 0.426 243 I N 1.811 122.093 120.570 -0.480 0.000 2.163 243 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 243 I C 2.447 178.396 176.117 -0.280 0.000 1.085 243 I CA 1.404 62.437 61.300 -0.446 0.000 1.347 243 I CB -1.317 36.221 38.000 -0.770 0.000 1.044 243 I HN 0.408 nan 8.210 nan 0.000 0.408 244 E N 0.285 120.311 120.200 -0.289 0.000 2.051 244 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 244 E C 2.113 178.645 176.600 -0.114 0.000 0.991 244 E CA 1.427 57.719 56.400 -0.180 0.000 0.799 244 E CB -0.143 29.464 29.700 -0.155 0.000 0.748 244 E HN 0.560 nan 8.360 nan 0.000 0.449 245 E N 0.631 120.749 120.200 -0.137 0.000 2.072 245 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 245 E C 2.102 178.667 176.600 -0.058 0.000 0.982 245 E CA 0.639 56.990 56.400 -0.080 0.000 0.803 245 E CB 0.247 29.886 29.700 -0.102 0.000 0.755 245 E HN 0.020 nan 8.360 nan 0.000 0.453 246 R N -0.182 120.270 120.500 -0.080 0.000 2.161 246 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 246 R C 1.335 177.617 176.300 -0.029 0.000 1.055 246 R CA 0.755 56.824 56.100 -0.052 0.000 0.996 246 R CB 0.124 30.387 30.300 -0.061 0.000 0.901 246 R HN 0.316 nan 8.270 nan 0.000 0.456 247 Q N -0.745 119.036 119.800 -0.032 0.000 2.159 247 Q HA 0.186 4.526 4.340 -0.000 0.000 0.217 247 Q C 0.217 176.234 176.000 0.028 0.000 0.818 247 Q CA 0.148 55.952 55.803 0.001 0.000 1.008 247 Q CB 1.459 30.201 28.738 0.007 0.000 1.148 247 Q HN 0.389 nan 8.270 nan 0.000 0.491 248 G N 2.098 110.916 108.800 0.030 0.000 2.321 248 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 248 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 248 G C -0.114 174.878 174.900 0.154 0.000 1.018 248 G CA 0.914 46.066 45.100 0.086 0.000 0.855 248 G HN 0.266 nan 8.290 nan 0.000 0.507 249 L N -3.778 117.500 121.223 0.091 0.000 2.376 249 L HA 0.896 5.236 4.340 -0.000 0.000 0.258 249 L C -0.339 176.464 176.870 -0.111 0.000 1.013 249 L CA -2.099 52.801 54.840 0.099 0.000 0.822 249 L CB 0.914 43.032 42.059 0.099 0.000 1.388 249 L HN 0.050 nan 8.230 nan 0.000 0.413 250 K N 0.881 121.121 120.400 -0.268 0.000 2.138 250 K HA 0.709 5.029 4.320 -0.000 0.000 0.263 250 K C -0.969 175.545 176.600 -0.143 0.000 0.965 250 K CA -0.868 55.194 56.287 -0.375 0.000 0.868 250 K CB 2.492 34.543 32.500 -0.749 0.000 1.083 250 K HN 0.454 nan 8.250 nan 0.000 0.443 251 V N 2.221 122.089 119.914 -0.075 0.000 2.407 251 V HA 0.040 4.160 4.120 -0.000 0.000 0.278 251 V C 0.231 176.320 176.094 -0.009 0.000 1.037 251 V CA -0.295 62.053 62.300 0.078 0.000 0.900 251 V CB 1.033 32.956 31.823 0.167 0.000 0.983 251 V HN 0.993 nan 8.190 nan 0.000 0.459 252 S N 1.988 117.676 115.700 -0.020 0.000 3.749 252 S HA -0.191 4.279 4.470 -0.000 0.000 0.348 252 S C 0.283 174.729 174.600 -0.257 0.000 1.045 252 S CA 0.626 58.735 58.200 -0.152 0.000 1.051 252 S CB -1.159 61.880 63.200 -0.269 0.000 0.898 252 S HN 1.033 nan 8.310 nan 0.000 0.472 253 C N 2.279 121.447 119.300 -0.219 0.000 2.227 253 C HA 0.438 4.898 4.460 -0.000 0.000 0.333 253 C C -0.429 174.380 174.990 -0.301 0.000 1.145 253 C CA -2.000 56.880 59.018 -0.230 0.000 1.643 253 C CB -0.178 27.385 27.740 -0.295 0.000 2.185 253 C HN 0.374 nan 8.230 nan 0.000 0.497 254 P HA -0.105 nan 4.420 nan 0.000 0.216 254 P C 1.173 178.028 177.300 -0.741 0.000 1.150 254 P CA 1.513 64.106 63.100 -0.844 0.000 0.837 254 P CB 0.237 30.867 31.700 -1.782 0.000 0.786 255 E N -0.286 119.557 120.200 -0.595 0.000 2.077 255 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 255 E C 2.074 178.640 176.600 -0.058 0.000 0.989 255 E CA 1.175 57.431 56.400 -0.239 0.000 0.800 255 E CB -0.664 29.050 29.700 0.023 0.000 0.746 255 E HN 0.417 nan 8.360 nan 0.000 0.452 256 E N 0.546 120.725 120.200 -0.035 0.000 2.051 256 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 256 E C 2.004 178.602 176.600 -0.002 0.000 0.991 256 E CA 1.156 57.592 56.400 0.058 0.000 0.799 256 E CB -0.107 29.645 29.700 0.087 0.000 0.748 256 E HN 0.249 nan 8.360 nan 0.000 0.449 257 I N 0.999 121.496 120.570 -0.121 0.000 2.226 257 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 257 I C 2.614 178.552 176.117 -0.299 0.000 1.100 257 I CA 0.949 62.135 61.300 -0.190 0.000 1.374 257 I CB -0.357 37.528 38.000 -0.192 0.000 1.057 257 I HN 0.201 nan 8.210 nan 0.000 0.413 258 A N 0.651 123.340 122.820 -0.218 0.000 1.933 258 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 258 A C 2.216 179.738 177.584 -0.103 0.000 1.175 258 A CA 1.542 53.481 52.037 -0.163 0.000 0.628 258 A CB -0.867 18.212 19.000 0.132 0.000 0.814 258 A HN 0.453 nan 8.150 nan 0.000 0.444 259 F N 0.721 120.588 119.950 -0.137 0.000 2.128 259 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 259 F C 2.294 178.016 175.800 -0.130 0.000 1.100 259 F CA 1.495 59.445 58.000 -0.084 0.000 1.260 259 F CB -0.158 38.819 39.000 -0.039 0.000 1.009 259 F HN 0.058 nan 8.300 nan 0.000 0.476 260 R N 0.873 121.214 120.500 -0.265 0.000 2.152 260 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 260 R C 1.540 177.616 176.300 -0.372 0.000 1.117 260 R CA 1.156 57.046 56.100 -0.350 0.000 0.981 260 R CB -0.848 29.339 30.300 -0.188 0.000 0.870 260 R HN 0.384 nan 8.270 nan 0.000 0.451 261 K N 0.756 120.873 120.400 -0.472 0.000 2.410 261 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 261 K C -0.197 176.194 176.600 -0.350 0.000 1.023 261 K CA -0.232 55.751 56.287 -0.507 0.000 1.149 261 K CB 0.292 32.257 32.500 -0.892 0.000 0.859 261 K HN 0.091 nan 8.250 nan 0.000 0.514 262 N N 0.462 118.995 118.700 -0.277 0.000 2.747 262 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 262 N C 0.238 175.864 175.510 0.192 0.000 1.107 262 N CA 0.859 53.869 53.050 -0.067 0.000 0.707 262 N CB -1.826 36.638 38.487 -0.038 0.000 1.054 262 N HN 0.346 nan 8.380 nan 0.000 0.555 263 F N 0.308 120.277 119.950 0.030 0.000 2.325 263 F HA 0.081 4.608 4.527 -0.000 0.000 0.299 263 F C 1.660 177.519 175.800 0.099 0.000 1.090 263 F CA 0.292 58.332 58.000 0.066 0.000 1.392 263 F CB 0.158 39.209 39.000 0.085 0.000 1.053 263 F HN 0.159 nan 8.300 nan 0.000 0.521 264 I N -2.250 118.496 120.570 0.293 0.000 3.102 264 I HA 0.416 4.586 4.170 -0.000 0.000 0.310 264 I C -1.271 175.016 176.117 0.284 0.000 1.246 264 I CA -1.308 60.148 61.300 0.259 0.000 0.979 264 I CB 1.994 40.162 38.000 0.279 0.000 1.267 264 I HN -0.162 nan 8.210 nan 0.000 0.451 265 N N 2.408 121.262 118.700 0.257 0.000 2.671 265 N HA 0.617 5.357 4.740 -0.000 0.000 0.303 265 N C 0.674 176.352 175.510 0.280 0.000 1.277 265 N CA -0.199 53.035 53.050 0.307 0.000 0.933 265 N CB 1.006 39.604 38.487 0.184 0.000 1.190 265 N HN 0.790 nan 8.380 nan 0.000 0.600 266 A N -0.973 121.994 122.820 0.244 0.000 1.933 266 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 266 A C 1.872 179.433 177.584 -0.039 0.000 1.175 266 A CA 1.123 53.139 52.037 -0.035 0.000 0.628 266 A CB -0.769 18.237 19.000 0.011 0.000 0.814 266 A HN 0.659 nan 8.150 nan 0.000 0.444 267 Q N -0.202 119.616 119.800 0.029 0.000 2.124 267 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 267 Q C 2.068 178.085 176.000 0.028 0.000 0.977 267 Q CA 1.807 57.624 55.803 0.023 0.000 0.850 267 Q CB -0.381 28.379 28.738 0.037 0.000 0.901 267 Q HN 0.855 nan 8.270 nan 0.000 0.429 268 Q N -0.270 119.563 119.800 0.056 0.000 2.187 268 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 268 Q C 2.278 178.318 176.000 0.068 0.000 0.957 268 Q CA 0.885 56.733 55.803 0.075 0.000 0.857 268 Q CB 0.085 28.892 28.738 0.116 0.000 0.929 268 Q HN 0.114 nan 8.270 nan 0.000 0.453 269 V N 1.177 121.105 119.914 0.023 0.000 2.295 269 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 269 V C 2.113 178.197 176.094 -0.017 0.000 1.049 269 V CA 1.695 63.979 62.300 -0.026 0.000 1.024 269 V CB -0.435 31.248 31.823 -0.233 0.000 0.648 269 V HN 0.346 nan 8.190 nan 0.000 0.447 270 I N -0.195 120.353 120.570 -0.037 0.000 2.226 270 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 270 I C 2.566 178.688 176.117 0.009 0.000 1.100 270 I CA 1.601 62.889 61.300 -0.020 0.000 1.374 270 I CB -0.436 37.549 38.000 -0.026 0.000 1.057 270 I HN 0.400 nan 8.210 nan 0.000 0.413 271 E N 0.706 120.918 120.200 0.020 0.000 2.077 271 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 271 E C 2.316 178.939 176.600 0.039 0.000 0.989 271 E CA 1.188 57.604 56.400 0.027 0.000 0.800 271 E CB -0.187 29.529 29.700 0.028 0.000 0.746 271 E HN 0.514 nan 8.360 nan 0.000 0.452 272 L N 0.524 121.786 121.223 0.064 0.000 2.141 272 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 272 L C 2.498 179.415 176.870 0.079 0.000 1.094 272 L CA 0.767 55.663 54.840 0.094 0.000 0.763 272 L CB -0.367 41.799 42.059 0.179 0.000 0.908 272 L HN 0.093 nan 8.230 nan 0.000 0.437 273 A N 0.261 123.121 122.820 0.066 0.000 2.168 273 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 273 A C 2.330 179.938 177.584 0.040 0.000 1.152 273 A CA 1.133 53.209 52.037 0.064 0.000 0.716 273 A CB -0.871 18.162 19.000 0.055 0.000 0.794 273 A HN 0.424 nan 8.150 nan 0.000 0.465 274 G N 0.895 109.711 108.800 0.028 0.000 2.433 274 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 274 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 274 G C -0.335 174.571 174.900 0.010 0.000 1.186 274 G CA 1.203 46.313 45.100 0.017 0.000 0.779 274 G HN 0.520 nan 8.290 nan 0.000 0.543 275 P HA 0.091 nan 4.420 nan 0.000 0.230 275 P C 1.161 178.451 177.300 -0.018 0.000 1.158 275 P CA 0.633 63.728 63.100 -0.007 0.000 0.769 275 P CB 0.003 31.696 31.700 -0.011 0.000 0.807 276 L N -1.107 120.108 121.223 -0.012 0.000 2.769 276 L HA 0.155 4.494 4.340 -0.000 0.000 0.240 276 L C 1.644 178.530 176.870 0.026 0.000 1.163 276 L CA 0.225 55.053 54.840 -0.020 0.000 0.962 276 L CB -0.403 41.625 42.059 -0.052 0.000 1.258 276 L HN -0.024 nan 8.230 nan 0.000 0.513 277 S N -1.465 114.249 115.700 0.023 0.000 2.603 277 S HA -0.013 4.457 4.470 -0.000 0.000 0.220 277 S C 1.543 176.160 174.600 0.028 0.000 0.967 277 S CA 0.157 58.376 58.200 0.032 0.000 0.920 277 S CB -0.075 63.139 63.200 0.023 0.000 0.773 277 S HN 0.361 nan 8.310 nan 0.000 0.529 278 K N 1.437 121.848 120.400 0.019 0.000 2.444 278 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 278 K C 0.085 176.699 176.600 0.024 0.000 1.024 278 K CA 0.241 56.537 56.287 0.016 0.000 1.077 278 K CB 0.020 32.523 32.500 0.005 0.000 0.833 278 K HN 0.743 nan 8.250 nan 0.000 0.517 279 N N -1.860 116.864 118.700 0.040 0.000 2.831 279 N HA 0.103 4.843 4.740 -0.000 0.000 0.276 279 N C -0.279 175.285 175.510 0.090 0.000 1.416 279 N CA -0.711 52.371 53.050 0.054 0.000 0.799 279 N CB 0.466 38.977 38.487 0.041 0.000 1.554 279 N HN -0.354 nan 8.380 nan 0.000 0.541 280 D N -1.127 119.331 120.400 0.096 0.000 2.264 280 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 280 D C 1.019 177.422 176.300 0.172 0.000 0.966 280 D CA 0.973 55.044 54.000 0.118 0.000 0.864 280 D CB -0.279 40.580 40.800 0.098 0.000 0.933 280 D HN 0.558 nan 8.370 nan 0.000 0.499 281 Y N 1.179 121.495 120.300 0.027 0.000 2.114 281 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 281 Y C 2.478 178.428 175.900 0.084 0.000 1.143 281 Y CA 1.608 59.725 58.100 0.028 0.000 1.135 281 Y CB -0.138 38.312 38.460 -0.018 0.000 0.980 281 Y HN 0.004 nan 8.280 nan 0.000 0.499 282 G N -0.211 108.780 108.800 0.319 0.000 2.422 282 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 282 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 282 G C 1.538 176.535 174.900 0.162 0.000 1.146 282 G CA 0.970 46.193 45.100 0.205 0.000 0.769 282 G HN 0.320 nan 8.290 nan 0.000 0.547 283 K N -0.827 119.661 120.400 0.146 0.000 2.097 283 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 283 K C 2.105 178.767 176.600 0.103 0.000 1.050 283 K CA 0.912 57.258 56.287 0.099 0.000 0.938 283 K CB -0.352 32.197 32.500 0.083 0.000 0.718 283 K HN 0.399 nan 8.250 nan 0.000 0.442 284 Y N 1.479 121.792 120.300 0.023 0.000 2.207 284 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 284 Y C 1.597 177.486 175.900 -0.017 0.000 1.156 284 Y CA 1.405 59.499 58.100 -0.011 0.000 1.182 284 Y CB -0.011 38.417 38.460 -0.053 0.000 0.979 284 Y HN -0.048 nan 8.280 nan 0.000 0.521 285 L N -0.661 120.675 121.223 0.188 0.000 2.141 285 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 285 L C 2.251 179.080 176.870 -0.068 0.000 1.094 285 L CA 0.867 55.755 54.840 0.081 0.000 0.763 285 L CB -0.493 41.658 42.059 0.154 0.000 0.908 285 L HN 0.315 nan 8.230 nan 0.000 0.437 286 L N -0.427 120.771 121.223 -0.042 0.000 2.023 286 L HA -0.166 4.173 4.340 -0.000 0.000 0.205 286 L C 2.605 179.410 176.870 -0.108 0.000 1.073 286 L CA 1.205 56.004 54.840 -0.069 0.000 0.745 286 L CB -0.479 41.563 42.059 -0.028 0.000 0.900 286 L HN 0.130 nan 8.230 nan 0.000 0.435 287 K N -0.042 120.285 120.400 -0.121 0.000 2.059 287 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 287 K C 2.152 178.633 176.600 -0.198 0.000 1.050 287 K CA 2.128 58.322 56.287 -0.155 0.000 0.927 287 K CB -0.300 32.086 32.500 -0.191 0.000 0.714 287 K HN 0.274 nan 8.250 nan 0.000 0.447 288 M N 1.207 120.635 119.600 -0.287 0.000 2.159 288 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 288 M C 1.511 177.717 176.300 -0.157 0.000 1.063 288 M CA 1.668 56.816 55.300 -0.254 0.000 1.110 288 M CB 0.056 32.488 32.600 -0.280 0.000 1.374 288 M HN 0.053 nan 8.290 nan 0.000 0.411 289 V N -0.320 119.460 119.914 -0.225 0.000 3.490 289 V HA 0.195 4.315 4.120 -0.000 0.000 0.315 289 V C 0.190 176.226 176.094 -0.098 0.000 1.284 289 V CA 0.021 62.177 62.300 -0.240 0.000 1.233 289 V CB -1.996 29.600 31.823 -0.379 0.000 1.101 289 V HN 0.502 nan 8.190 nan 0.000 0.425 290 K N 0.000 120.360 120.400 -0.066 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 290 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543