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 1dlq_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.111 176.094 0.029 0.000 1.182 3 V CA 0.000 62.310 62.300 0.016 0.000 1.235 3 V CB 0.000 31.829 31.823 0.011 0.000 1.184 4 K N 4.706 125.129 120.400 0.038 0.000 2.664 4 K HA 0.564 4.884 4.320 0.000 0.000 0.234 4 K C 0.231 176.873 176.600 0.071 0.000 0.980 4 K CA -0.331 55.993 56.287 0.063 0.000 0.996 4 K CB 1.572 34.106 32.500 0.057 0.000 1.190 4 K HN 0.798 nan 8.250 nan 0.000 0.479 5 I N -1.076 119.552 120.570 0.097 0.000 4.439 5 I HA 0.167 4.337 4.170 0.000 0.000 0.331 5 I C 1.299 177.484 176.117 0.112 0.000 1.345 5 I CA -0.278 61.069 61.300 0.079 0.000 1.193 5 I CB 0.069 38.099 38.000 0.048 0.000 1.221 5 I HN 0.320 nan 8.210 nan 0.000 0.429 6 F N 3.047 123.027 119.950 0.050 0.000 2.120 6 F HA -0.166 4.361 4.527 0.000 0.000 0.300 6 F C 1.838 177.678 175.800 0.066 0.000 1.095 6 F CA 2.081 60.129 58.000 0.079 0.000 1.249 6 F CB -0.423 38.621 39.000 0.072 0.000 0.995 6 F HN 0.152 nan 8.300 nan 0.000 0.480 7 N N -0.353 118.346 118.700 -0.001 0.000 2.461 7 N HA -0.036 4.704 4.740 0.000 0.000 0.188 7 N C 0.101 175.554 175.510 -0.095 0.000 1.134 7 N CA 0.411 53.406 53.050 -0.092 0.000 0.878 7 N CB -0.006 38.524 38.487 0.072 0.000 0.972 7 N HN 0.358 nan 8.380 nan 0.000 0.456 8 T N -2.204 112.303 114.554 -0.078 0.000 2.788 8 T HA 0.094 4.444 4.350 0.000 0.000 0.287 8 T C 1.206 175.864 174.700 -0.071 0.000 1.007 8 T CA -0.531 61.539 62.100 -0.051 0.000 1.005 8 T CB 1.334 70.187 68.868 -0.025 0.000 1.012 8 T HN -0.089 nan 8.240 nan 0.000 0.530 9 Q N 0.407 120.182 119.800 -0.042 0.000 2.167 9 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 9 Q C 1.790 177.779 176.000 -0.019 0.000 0.970 9 Q CA 1.542 57.325 55.803 -0.033 0.000 0.855 9 Q CB -0.466 28.260 28.738 -0.019 0.000 0.911 9 Q HN 0.729 nan 8.270 nan 0.000 0.438 10 D N -0.178 120.212 120.400 -0.016 0.000 2.097 10 D HA -0.108 4.532 4.640 0.000 0.000 0.195 10 D C 2.070 178.395 176.300 0.041 0.000 0.989 10 D CA 0.822 54.820 54.000 -0.004 0.000 0.827 10 D CB -0.204 40.574 40.800 -0.037 0.000 0.966 10 D HN 0.033 nan 8.370 nan 0.000 0.456 11 V N 1.098 121.024 119.914 0.021 0.000 2.358 11 V HA -0.200 3.920 4.120 0.000 0.000 0.246 11 V C 2.452 178.564 176.094 0.029 0.000 1.047 11 V CA 1.340 63.692 62.300 0.088 0.000 1.035 11 V CB -0.395 31.441 31.823 0.022 0.000 0.658 11 V HN 0.144 nan 8.190 nan 0.000 0.452 12 Q N -0.151 119.589 119.800 -0.099 0.000 2.050 12 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 12 Q C 2.073 178.074 176.000 0.001 0.000 0.980 12 Q CA 1.649 57.384 55.803 -0.114 0.000 0.840 12 Q CB -0.612 28.046 28.738 -0.134 0.000 0.898 12 Q HN 0.629 nan 8.270 nan 0.000 0.424 13 D N -0.000 120.421 120.400 0.036 0.000 2.117 13 D HA -0.126 4.514 4.640 0.000 0.000 0.197 13 D C 1.733 178.111 176.300 0.129 0.000 0.987 13 D CA 0.571 54.608 54.000 0.063 0.000 0.829 13 D CB -0.351 40.484 40.800 0.059 0.000 0.961 13 D HN 0.124 nan 8.370 nan 0.000 0.460 14 F N 1.734 121.679 119.950 -0.008 0.000 2.095 14 F HA -0.142 4.385 4.527 0.000 0.000 0.298 14 F C 2.211 178.012 175.800 0.001 0.000 1.104 14 F CA 0.996 59.006 58.000 0.018 0.000 1.232 14 F CB -0.569 38.465 39.000 0.057 0.000 0.987 14 F HN -0.120 nan 8.300 nan 0.000 0.475 15 L N -0.223 120.964 121.223 -0.060 0.000 2.127 15 L HA -0.237 4.103 4.340 0.000 0.000 0.211 15 L C 2.597 179.445 176.870 -0.036 0.000 1.089 15 L CA 1.404 56.113 54.840 -0.219 0.000 0.757 15 L CB -0.524 41.404 42.059 -0.219 0.000 0.899 15 L HN 0.101 nan 8.230 nan 0.000 0.434 16 R N -1.092 119.417 120.500 0.015 0.000 2.119 16 R HA -0.063 4.277 4.340 0.000 0.000 0.222 16 R C 2.193 178.456 176.300 -0.062 0.000 1.088 16 R CA 0.824 56.903 56.100 -0.036 0.000 0.984 16 R CB -0.234 30.027 30.300 -0.065 0.000 0.884 16 R HN 0.186 nan 8.270 nan 0.000 0.447 17 V N 1.023 120.901 119.914 -0.061 0.000 2.323 17 V HA -0.170 3.950 4.120 0.000 0.000 0.244 17 V C 2.447 178.472 176.094 -0.114 0.000 1.041 17 V CA 1.924 64.190 62.300 -0.056 0.000 1.025 17 V CB -0.672 31.162 31.823 0.018 0.000 0.656 17 V HN 0.353 nan 8.190 nan 0.000 0.451 18 A N -0.120 122.548 122.820 -0.253 0.000 1.978 18 A HA -0.203 4.117 4.320 0.000 0.000 0.220 18 A C 2.340 179.846 177.584 -0.130 0.000 1.170 18 A CA 2.251 54.132 52.037 -0.260 0.000 0.636 18 A CB -0.607 18.113 19.000 -0.468 0.000 0.810 18 A HN 0.527 nan 8.150 nan 0.000 0.448 19 S N -1.469 114.175 115.700 -0.094 0.000 2.561 19 S HA 0.314 4.784 4.470 0.000 0.000 0.225 19 S C 1.436 176.015 174.600 -0.034 0.000 0.977 19 S CA 0.790 58.971 58.200 -0.032 0.000 0.926 19 S CB -0.171 63.059 63.200 0.049 0.000 0.769 19 S HN 1.658 nan 8.310 nan 0.000 0.533 20 G N 1.520 110.293 108.800 -0.047 0.000 2.179 20 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 20 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 20 G C 0.567 175.441 174.900 -0.044 0.000 1.010 20 G CA 0.413 45.491 45.100 -0.036 0.000 0.736 20 G HN 0.525 nan 8.290 nan 0.000 0.513 21 L N -0.526 120.657 121.223 -0.067 0.000 2.456 21 L HA 0.026 4.366 4.340 0.000 0.000 0.224 21 L C 2.347 179.177 176.870 -0.066 0.000 1.148 21 L CA 1.180 55.966 54.840 -0.090 0.000 0.825 21 L CB -0.220 41.739 42.059 -0.167 0.000 0.937 21 L HN 0.241 nan 8.230 nan 0.000 0.450 22 E N -0.925 119.246 120.200 -0.049 0.000 2.276 22 E HA 0.036 4.386 4.350 0.000 0.000 0.193 22 E C 0.677 177.263 176.600 -0.022 0.000 0.983 22 E CA 0.125 56.505 56.400 -0.032 0.000 0.861 22 E CB 0.138 29.826 29.700 -0.021 0.000 0.817 22 E HN 0.393 nan 8.360 nan 0.000 0.485 23 Q N 0.844 120.631 119.800 -0.021 0.000 2.421 23 Q HA 0.022 4.362 4.340 0.000 0.000 0.255 23 Q C 1.025 177.017 176.000 -0.015 0.000 1.013 23 Q CA 0.358 56.153 55.803 -0.014 0.000 0.895 23 Q CB 1.023 29.755 28.738 -0.011 0.000 1.271 23 Q HN 0.255 nan 8.270 nan 0.000 0.460 24 E N 0.521 120.715 120.200 -0.010 0.000 2.276 24 E HA 0.062 4.412 4.350 0.000 0.000 0.193 24 E C 0.528 177.122 176.600 -0.009 0.000 0.983 24 E CA 0.384 56.778 56.400 -0.010 0.000 0.861 24 E CB 0.283 29.979 29.700 -0.007 0.000 0.817 24 E HN 0.667 nan 8.360 nan 0.000 0.485 25 G N -0.483 108.313 108.800 -0.007 0.000 2.537 25 G HA2 0.531 4.491 3.960 0.000 0.000 0.297 25 G HA3 0.531 4.491 3.960 0.000 0.000 0.297 25 G C 0.134 175.031 174.900 -0.007 0.000 1.310 25 G CA -0.092 45.004 45.100 -0.005 0.000 1.027 25 G HN 0.452 nan 8.290 nan 0.000 0.505 26 G N -0.743 108.054 108.800 -0.005 0.000 2.655 26 G HA2 -0.072 3.888 3.960 0.000 0.000 0.680 26 G HA3 -0.072 3.888 3.960 0.000 0.000 0.680 26 G C -0.570 174.327 174.900 -0.005 0.000 1.302 26 G CA -0.150 44.947 45.100 -0.005 0.000 0.872 26 G HN 0.977 nan 8.290 nan 0.000 0.540 27 N N 1.551 120.249 118.700 -0.004 0.000 2.439 27 N HA 0.417 5.157 4.740 0.000 0.000 0.249 27 N C -0.434 175.073 175.510 -0.005 0.000 1.003 27 N CA -1.693 51.355 53.050 -0.004 0.000 0.942 27 N CB 1.861 40.347 38.487 -0.001 0.000 1.115 27 N HN 0.251 nan 8.380 nan 0.000 0.505 28 P HA -0.175 nan 4.420 nan 0.000 0.218 28 P C 1.108 178.405 177.300 -0.005 0.000 1.148 28 P CA 0.901 63.995 63.100 -0.010 0.000 0.822 28 P CB 0.604 32.297 31.700 -0.012 0.000 0.784 29 R N 0.741 121.241 120.500 -0.001 0.000 2.075 29 R HA -0.049 4.291 4.340 0.000 0.000 0.232 29 R C 2.151 178.456 176.300 0.007 0.000 1.126 29 R CA 1.417 57.519 56.100 0.003 0.000 0.963 29 R CB -1.604 28.698 30.300 0.003 0.000 0.858 29 R HN -0.006 nan 8.270 nan 0.000 0.435 30 V N 1.298 121.215 119.914 0.005 0.000 2.358 30 V HA -0.210 3.910 4.120 0.000 0.000 0.246 30 V C 2.093 178.194 176.094 0.012 0.000 1.047 30 V CA 2.140 64.445 62.300 0.008 0.000 1.035 30 V CB -0.446 31.380 31.823 0.005 0.000 0.658 30 V HN 0.349 nan 8.190 nan 0.000 0.452 31 K N -0.104 120.300 120.400 0.007 0.000 2.097 31 K HA -0.265 4.055 4.320 0.000 0.000 0.206 31 K C 2.267 178.886 176.600 0.031 0.000 1.049 31 K CA 1.725 58.017 56.287 0.008 0.000 0.933 31 K CB -0.220 32.273 32.500 -0.013 0.000 0.717 31 K HN 0.519 nan 8.250 nan 0.000 0.442 32 Q N 1.168 120.983 119.800 0.024 0.000 2.050 32 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 32 Q C 2.069 178.111 176.000 0.069 0.000 0.980 32 Q CA 1.480 57.309 55.803 0.043 0.000 0.840 32 Q CB -0.033 28.719 28.738 0.024 0.000 0.898 32 Q HN 0.311 nan 8.270 nan 0.000 0.424 33 I N 0.477 121.074 120.570 0.044 0.000 2.163 33 I HA -0.277 3.893 4.170 0.000 0.000 0.240 33 I C 2.232 178.370 176.117 0.035 0.000 1.081 33 I CA 0.562 61.885 61.300 0.038 0.000 1.353 33 I CB -0.311 37.705 38.000 0.025 0.000 1.054 33 I HN 0.301 nan 8.210 nan 0.000 0.407 34 I N 0.599 121.189 120.570 0.033 0.000 2.118 34 I HA -0.363 3.807 4.170 0.000 0.000 0.241 34 I C 2.663 178.787 176.117 0.012 0.000 1.070 34 I CA 2.017 63.329 61.300 0.019 0.000 1.327 34 I CB -1.618 36.392 38.000 0.016 0.000 1.034 34 I HN 0.355 nan 8.210 nan 0.000 0.405 35 H N 1.214 120.253 119.070 -0.050 0.000 2.319 35 H HA -0.252 4.304 4.556 0.000 0.000 0.297 35 H C 2.337 177.636 175.328 -0.049 0.000 1.097 35 H CA 2.627 58.633 56.048 -0.070 0.000 1.285 35 H CB -0.095 29.633 29.762 -0.058 0.000 1.368 35 H HN 0.073 nan 8.280 nan 0.000 0.495 36 R N 0.347 120.813 120.500 -0.056 0.000 2.073 36 R HA -0.076 4.264 4.340 0.000 0.000 0.234 36 R C 2.324 178.570 176.300 -0.088 0.000 1.134 36 R CA 1.838 57.888 56.100 -0.083 0.000 0.952 36 R CB -0.989 29.319 30.300 0.014 0.000 0.850 36 R HN 0.331 nan 8.270 nan 0.000 0.433 37 V N 0.967 120.853 119.914 -0.047 0.000 2.343 37 V HA -0.203 3.917 4.120 0.000 0.000 0.247 37 V C 2.429 178.502 176.094 -0.035 0.000 1.051 37 V CA 1.864 64.151 62.300 -0.021 0.000 1.036 37 V CB -0.492 31.335 31.823 0.007 0.000 0.654 37 V HN 0.282 nan 8.190 nan 0.000 0.451 38 L N -0.327 120.841 121.223 -0.092 0.000 2.046 38 L HA -0.161 4.179 4.340 0.000 0.000 0.208 38 L C 2.663 179.418 176.870 -0.191 0.000 1.077 38 L CA 1.639 56.400 54.840 -0.132 0.000 0.747 38 L CB -0.679 41.202 42.059 -0.297 0.000 0.896 38 L HN 0.320 nan 8.230 nan 0.000 0.432 39 S N -0.176 115.375 115.700 -0.249 0.000 2.353 39 S HA -0.200 4.270 4.470 0.000 0.000 0.222 39 S C 1.558 176.155 174.600 -0.005 0.000 1.035 39 S CA 1.558 59.707 58.200 -0.085 0.000 1.025 39 S CB -0.317 62.784 63.200 -0.164 0.000 0.902 39 S HN 0.446 nan 8.310 nan 0.000 0.440 40 D N 1.440 121.809 120.400 -0.052 0.000 2.123 40 D HA -0.065 4.575 4.640 0.000 0.000 0.196 40 D C 1.948 178.215 176.300 -0.056 0.000 0.992 40 D CA 0.834 54.791 54.000 -0.072 0.000 0.833 40 D CB -0.433 40.344 40.800 -0.039 0.000 0.954 40 D HN 0.306 nan 8.370 nan 0.000 0.455 41 L N -0.342 120.899 121.223 0.031 0.000 2.027 41 L HA -0.198 4.142 4.340 0.000 0.000 0.206 41 L C 2.507 179.454 176.870 0.128 0.000 1.074 41 L CA 0.946 55.837 54.840 0.085 0.000 0.745 41 L CB -0.505 41.642 42.059 0.148 0.000 0.898 41 L HN 0.033 nan 8.230 nan 0.000 0.433 42 Y N 0.379 120.658 120.300 -0.036 0.000 2.207 42 Y HA -0.277 4.273 4.550 0.000 0.000 0.287 42 Y C 2.677 178.478 175.900 -0.166 0.000 1.156 42 Y CA 1.345 59.455 58.100 0.017 0.000 1.182 42 Y CB -0.428 38.180 38.460 0.247 0.000 0.979 42 Y HN 0.131 nan 8.280 nan 0.000 0.521 43 K N -0.247 119.947 120.400 -0.343 0.000 2.062 43 K HA -0.071 4.249 4.320 0.000 0.000 0.205 43 K C 2.320 178.725 176.600 -0.325 0.000 1.051 43 K CA 0.920 56.745 56.287 -0.769 0.000 0.941 43 K CB -0.197 31.663 32.500 -1.067 0.000 0.719 43 K HN 0.183 nan 8.250 nan 0.000 0.440 44 A N 1.533 124.239 122.820 -0.190 0.000 1.908 44 A HA -0.158 4.162 4.320 0.000 0.000 0.218 44 A C 2.048 179.583 177.584 -0.082 0.000 1.181 44 A CA 1.470 53.441 52.037 -0.110 0.000 0.627 44 A CB -0.643 18.320 19.000 -0.063 0.000 0.818 44 A HN 0.353 nan 8.150 nan 0.000 0.445 45 I N -0.755 119.772 120.570 -0.071 0.000 2.335 45 I HA -0.268 3.902 4.170 0.000 0.000 0.251 45 I C 2.567 178.646 176.117 -0.063 0.000 1.129 45 I CA 1.897 63.158 61.300 -0.066 0.000 1.402 45 I CB -0.251 37.684 38.000 -0.108 0.000 1.069 45 I HN 0.589 nan 8.210 nan 0.000 0.424 46 E N 0.983 121.141 120.200 -0.070 0.000 2.033 46 E HA -0.206 4.144 4.350 0.000 0.000 0.189 46 E C 1.686 178.258 176.600 -0.046 0.000 0.979 46 E CA 1.116 57.492 56.400 -0.041 0.000 0.802 46 E CB 0.133 29.827 29.700 -0.010 0.000 0.763 46 E HN 0.332 nan 8.360 nan 0.000 0.449 47 D N 0.638 120.993 120.400 -0.075 0.000 2.149 47 D HA -0.152 4.488 4.640 0.000 0.000 0.198 47 D C 1.769 178.043 176.300 -0.042 0.000 0.990 47 D CA 1.019 54.984 54.000 -0.059 0.000 0.839 47 D CB 0.008 40.761 40.800 -0.078 0.000 0.948 47 D HN 0.293 nan 8.370 nan 0.000 0.460 48 L N -0.026 121.170 121.223 -0.044 0.000 2.607 48 L HA 0.123 4.463 4.340 0.000 0.000 0.228 48 L C 0.384 177.240 176.870 -0.024 0.000 1.123 48 L CA -0.169 54.652 54.840 -0.032 0.000 0.890 48 L CB -0.506 41.533 42.059 -0.033 0.000 1.103 48 L HN 0.058 nan 8.230 nan 0.000 0.468 49 N N 1.858 120.543 118.700 -0.024 0.000 2.688 49 N HA -0.210 4.530 4.740 0.000 0.000 0.258 49 N C -0.171 175.331 175.510 -0.013 0.000 1.016 49 N CA -0.252 52.788 53.050 -0.017 0.000 0.747 49 N CB -0.473 38.008 38.487 -0.009 0.000 0.895 49 N HN 0.331 nan 8.380 nan 0.000 0.543 50 I N 1.757 122.316 120.570 -0.019 0.000 2.471 50 I HA 0.029 4.199 4.170 0.000 0.000 0.286 50 I C 1.552 177.668 176.117 -0.002 0.000 1.079 50 I CA -0.235 61.061 61.300 -0.006 0.000 1.398 50 I CB 0.768 38.766 38.000 -0.002 0.000 1.403 50 I HN 0.252 nan 8.210 nan 0.000 0.530 51 T N 1.502 116.067 114.554 0.020 0.000 2.788 51 T HA 0.128 4.478 4.350 0.000 0.000 0.287 51 T C 1.172 175.913 174.700 0.068 0.000 1.007 51 T CA -0.682 61.440 62.100 0.037 0.000 1.005 51 T CB 1.400 70.297 68.868 0.049 0.000 1.012 51 T HN 0.544 nan 8.240 nan 0.000 0.530 52 S N 0.723 116.485 115.700 0.104 0.000 2.382 52 S HA -0.108 4.362 4.470 0.000 0.000 0.228 52 S C 1.629 176.415 174.600 0.310 0.000 1.027 52 S CA 1.407 59.730 58.200 0.205 0.000 0.991 52 S CB -0.644 62.733 63.200 0.295 0.000 0.823 52 S HN 0.811 nan 8.310 nan 0.000 0.469 53 D N 1.258 121.796 120.400 0.231 0.000 2.104 53 D HA -0.100 4.540 4.640 0.000 0.000 0.194 53 D C 2.057 178.452 176.300 0.159 0.000 0.994 53 D CA 1.146 55.273 54.000 0.212 0.000 0.830 53 D CB -0.265 40.613 40.800 0.129 0.000 0.959 53 D HN 0.517 nan 8.370 nan 0.000 0.452 54 E N -0.724 119.536 120.200 0.099 0.000 2.047 54 E HA -0.193 4.157 4.350 0.000 0.000 0.191 54 E C 1.957 178.564 176.600 0.011 0.000 0.987 54 E CA 0.570 56.999 56.400 0.050 0.000 0.799 54 E CB -0.232 29.487 29.700 0.031 0.000 0.752 54 E HN 0.345 nan 8.360 nan 0.000 0.449 55 Y N 0.361 120.584 120.300 -0.129 0.000 2.081 55 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 55 Y C 1.664 177.355 175.900 -0.348 0.000 1.163 55 Y CA 1.822 59.740 58.100 -0.304 0.000 1.135 55 Y CB -0.575 37.579 38.460 -0.510 0.000 0.970 55 Y HN 0.081 nan 8.280 nan 0.000 0.498 56 W N -0.277 121.003 121.300 -0.033 0.000 2.465 56 W HA -0.054 4.606 4.660 -0.000 0.000 0.268 56 W C 2.551 179.014 176.519 -0.094 0.000 1.242 56 W CA 1.091 58.378 57.345 -0.097 0.000 1.248 56 W CB -0.474 29.012 29.460 0.044 0.000 1.118 56 W HN 0.176 nan 8.180 nan 0.000 0.587 57 A N 0.311 123.185 122.820 0.089 0.000 1.968 57 A HA 0.025 4.345 4.320 0.000 0.000 0.217 57 A C 2.251 179.851 177.584 0.026 0.000 1.169 57 A CA 1.672 53.754 52.037 0.075 0.000 0.638 57 A CB -1.267 17.766 19.000 0.055 0.000 0.812 57 A HN 0.295 nan 8.150 nan 0.000 0.446 58 G N -0.692 108.048 108.800 -0.100 0.000 2.403 58 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 58 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 58 G C 1.446 176.283 174.900 -0.105 0.000 1.154 58 G CA 1.095 46.129 45.100 -0.109 0.000 0.784 58 G HN 0.278 nan 8.290 nan 0.000 0.538 59 V N 1.483 121.235 119.914 -0.269 0.000 2.358 59 V HA -0.091 4.029 4.120 0.000 0.000 0.246 59 V C 3.287 179.397 176.094 0.027 0.000 1.047 59 V CA 1.917 64.120 62.300 -0.162 0.000 1.035 59 V CB -0.650 31.072 31.823 -0.169 0.000 0.658 59 V HN 0.448 nan 8.190 nan 0.000 0.452 60 A N -0.917 121.954 122.820 0.085 0.000 1.930 60 A HA -0.258 4.062 4.320 0.000 0.000 0.217 60 A C 2.157 179.784 177.584 0.072 0.000 1.175 60 A CA 1.923 54.016 52.037 0.093 0.000 0.627 60 A CB -0.760 18.307 19.000 0.111 0.000 0.815 60 A HN 0.633 nan 8.150 nan 0.000 0.443 61 Y N -0.175 120.123 120.300 -0.003 0.000 2.224 61 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 61 Y C 1.927 177.828 175.900 0.002 0.000 1.146 61 Y CA 1.666 59.766 58.100 0.001 0.000 1.182 61 Y CB -0.281 38.174 38.460 -0.008 0.000 0.983 61 Y HN 0.214 nan 8.280 nan 0.000 0.524 62 L N 0.794 122.014 121.223 -0.005 0.000 2.083 62 L HA -0.238 4.102 4.340 0.000 0.000 0.209 62 L C 1.965 178.773 176.870 -0.105 0.000 1.083 62 L CA 1.959 56.765 54.840 -0.056 0.000 0.752 62 L CB -1.114 40.954 42.059 0.014 0.000 0.899 62 L HN 0.320 nan 8.230 nan 0.000 0.433 63 N N -1.556 117.105 118.700 -0.066 0.000 2.188 63 N HA -0.203 4.537 4.740 0.000 0.000 0.184 63 N C 1.682 177.134 175.510 -0.096 0.000 1.018 63 N CA 0.946 53.965 53.050 -0.052 0.000 0.858 63 N CB 0.011 38.491 38.487 -0.011 0.000 0.989 63 N HN 0.503 nan 8.380 nan 0.000 0.426 64 Q N 0.448 120.157 119.800 -0.152 0.000 2.084 64 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 64 Q C 2.087 177.957 176.000 -0.217 0.000 0.978 64 Q CA 0.867 56.567 55.803 -0.173 0.000 0.844 64 Q CB -0.123 28.492 28.738 -0.205 0.000 0.898 64 Q HN 0.298 nan 8.270 nan 0.000 0.426 65 L N 0.677 121.690 121.223 -0.350 0.000 1.989 65 L HA -0.107 4.233 4.340 0.000 0.000 0.211 65 L C 2.129 178.923 176.870 -0.127 0.000 1.071 65 L CA 2.384 57.057 54.840 -0.279 0.000 0.749 65 L CB -1.025 40.839 42.059 -0.326 0.000 0.890 65 L HN 0.198 nan 8.230 nan 0.000 0.431 66 G N -1.498 107.241 108.800 -0.101 0.000 2.402 66 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 66 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 66 G C 1.605 176.480 174.900 -0.042 0.000 1.162 66 G CA 0.689 45.757 45.100 -0.053 0.000 0.777 66 G HN 0.637 nan 8.290 nan 0.000 0.539 67 A N 1.142 123.932 122.820 -0.050 0.000 1.978 67 A HA -0.090 4.230 4.320 0.000 0.000 0.220 67 A C 1.968 179.533 177.584 -0.032 0.000 1.170 67 A CA 1.870 53.885 52.037 -0.037 0.000 0.636 67 A CB -0.358 18.618 19.000 -0.039 0.000 0.810 67 A HN 0.400 nan 8.150 nan 0.000 0.448 68 N N -0.066 118.609 118.700 -0.042 0.000 2.268 68 N HA 0.096 4.836 4.740 0.000 0.000 0.204 68 N C -0.369 175.134 175.510 -0.011 0.000 1.124 68 N CA 0.128 53.162 53.050 -0.027 0.000 0.838 68 N CB 0.305 38.772 38.487 -0.033 0.000 0.994 68 N HN 0.256 nan 8.380 nan 0.000 0.489 69 Q N -0.261 119.532 119.800 -0.012 0.000 2.435 69 Q HA -0.255 4.085 4.340 0.000 0.000 0.286 69 Q C -0.385 175.622 176.000 0.011 0.000 1.229 69 Q CA 0.787 56.592 55.803 0.004 0.000 0.884 69 Q CB -1.962 26.789 28.738 0.022 0.000 1.245 69 Q HN 0.636 nan 8.270 nan 0.000 0.488 70 E N -1.254 118.947 120.200 0.003 0.000 2.465 70 E HA 0.228 4.578 4.350 0.000 0.000 0.195 70 E C 1.506 178.130 176.600 0.040 0.000 1.028 70 E CA 0.432 56.847 56.400 0.025 0.000 0.899 70 E CB 0.289 30.007 29.700 0.030 0.000 1.032 70 E HN 0.460 nan 8.360 nan 0.000 0.468 71 A N 0.597 123.430 122.820 0.020 0.000 1.933 71 A HA -0.097 4.223 4.320 0.000 0.000 0.218 71 A C 2.200 179.808 177.584 0.041 0.000 1.175 71 A CA 1.597 53.649 52.037 0.026 0.000 0.628 71 A CB -0.616 18.384 19.000 -0.000 0.000 0.814 71 A HN 0.349 nan 8.150 nan 0.000 0.444 72 G N -1.376 107.446 108.800 0.036 0.000 2.848 72 G HA2 0.172 4.132 3.960 0.000 0.000 0.208 72 G HA3 0.172 4.132 3.960 0.000 0.000 0.208 72 G C 1.212 176.159 174.900 0.078 0.000 1.152 72 G CA 0.915 46.040 45.100 0.042 0.000 0.789 72 G HN 0.432 nan 8.290 nan 0.000 0.531 73 L N -0.388 120.899 121.223 0.107 0.000 2.388 73 L HA 0.446 4.786 4.340 0.000 0.000 0.209 73 L C 2.250 179.280 176.870 0.267 0.000 1.061 73 L CA 0.683 55.637 54.840 0.189 0.000 0.834 73 L CB -0.264 41.894 42.059 0.163 0.000 1.029 73 L HN 0.106 nan 8.230 nan 0.000 0.473 74 L N -1.216 120.135 121.223 0.213 0.000 2.093 74 L HA -0.158 4.182 4.340 0.000 0.000 0.208 74 L C 2.524 179.525 176.870 0.218 0.000 1.085 74 L CA 1.545 56.531 54.840 0.243 0.000 0.755 74 L CB -0.237 41.956 42.059 0.223 0.000 0.904 74 L HN 0.474 nan 8.230 nan 0.000 0.435 75 S N 0.375 116.181 115.700 0.176 0.000 2.377 75 S HA -0.142 4.328 4.470 0.000 0.000 0.224 75 S C -0.237 174.515 174.600 0.254 0.000 1.042 75 S CA 2.182 60.506 58.200 0.207 0.000 1.086 75 S CB -1.160 62.095 63.200 0.091 0.000 0.995 75 S HN 0.358 nan 8.310 nan 0.000 0.428 76 P HA 0.031 nan 4.420 nan 0.000 0.220 76 P C 1.591 178.792 177.300 -0.166 0.000 1.148 76 P CA 1.567 64.691 63.100 0.040 0.000 0.803 76 P CB -0.709 30.999 31.700 0.013 0.000 0.782 77 G N 0.405 109.019 108.800 -0.309 0.000 2.443 77 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 77 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 77 G C 1.478 176.343 174.900 -0.057 0.000 1.131 77 G CA 0.170 44.927 45.100 -0.572 0.000 0.775 77 G HN 0.255 nan 8.290 nan 0.000 0.547 78 L N 0.414 121.682 121.223 0.075 0.000 2.653 78 L HA 0.284 4.625 4.340 0.000 0.000 0.231 78 L C 1.921 178.716 176.870 -0.126 0.000 1.153 78 L CA 0.311 55.178 54.840 0.044 0.000 0.933 78 L CB 0.067 42.219 42.059 0.156 0.000 1.175 78 L HN 0.337 nan 8.230 nan 0.000 0.473 79 G N -0.387 108.409 108.800 -0.006 0.000 2.184 79 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 79 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 79 G C 0.619 175.512 174.900 -0.011 0.000 0.975 79 G CA 0.469 45.532 45.100 -0.062 0.000 0.642 79 G HN 0.300 nan 8.290 nan 0.000 0.536 80 F N 1.205 121.207 119.950 0.087 0.000 2.075 80 F HA 0.041 4.568 4.527 0.000 0.000 0.297 80 F C 2.531 178.427 175.800 0.159 0.000 1.113 80 F CA 1.921 60.008 58.000 0.146 0.000 1.218 80 F CB -0.450 38.617 39.000 0.111 0.000 0.984 80 F HN 0.164 nan 8.300 nan 0.000 0.472 81 D N -1.320 119.280 120.400 0.333 0.000 2.133 81 D HA -0.261 4.379 4.640 0.000 0.000 0.192 81 D C 1.989 178.419 176.300 0.217 0.000 1.001 81 D CA 1.932 56.069 54.000 0.229 0.000 0.844 81 D CB -0.505 40.406 40.800 0.185 0.000 0.944 81 D HN 0.310 nan 8.370 nan 0.000 0.447 82 H N -1.307 117.843 119.070 0.133 0.000 2.428 82 H HA -0.097 4.459 4.556 0.000 0.000 0.296 82 H C 1.771 177.171 175.328 0.121 0.000 1.062 82 H CA 1.030 57.141 56.048 0.105 0.000 1.350 82 H CB -0.330 29.487 29.762 0.092 0.000 1.403 82 H HN 0.182 nan 8.280 nan 0.000 0.533 83 Y N 0.690 120.928 120.300 -0.102 0.000 2.224 83 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 83 Y C 1.964 177.804 175.900 -0.099 0.000 1.146 83 Y CA 1.467 59.471 58.100 -0.159 0.000 1.182 83 Y CB -0.477 37.922 38.460 -0.103 0.000 0.983 83 Y HN 0.252 nan 8.280 nan 0.000 0.524 84 L N -0.423 120.743 121.223 -0.095 0.000 2.141 84 L HA -0.178 4.162 4.340 0.000 0.000 0.209 84 L C 1.985 178.768 176.870 -0.145 0.000 1.094 84 L CA 1.371 56.114 54.840 -0.161 0.000 0.763 84 L CB -0.531 41.525 42.059 -0.005 0.000 0.908 84 L HN 0.106 nan 8.230 nan 0.000 0.437 85 D N -0.111 120.229 120.400 -0.099 0.000 2.117 85 D HA -0.149 4.491 4.640 0.000 0.000 0.198 85 D C 2.360 178.572 176.300 -0.147 0.000 0.982 85 D CA 1.183 55.138 54.000 -0.074 0.000 0.828 85 D CB -0.061 40.743 40.800 0.008 0.000 0.967 85 D HN 0.231 nan 8.370 nan 0.000 0.464 86 M N 0.133 119.567 119.600 -0.277 0.000 2.149 86 M HA -0.147 4.333 4.480 0.000 0.000 0.261 86 M C 2.157 178.350 176.300 -0.178 0.000 1.064 86 M CA 1.350 56.508 55.300 -0.237 0.000 1.102 86 M CB -0.102 32.340 32.600 -0.262 0.000 1.369 86 M HN -0.042 nan 8.290 nan 0.000 0.408 87 R N -0.268 120.080 120.500 -0.253 0.000 2.075 87 R HA -0.039 4.301 4.340 0.000 0.000 0.232 87 R C 2.141 178.365 176.300 -0.128 0.000 1.126 87 R CA 1.290 57.256 56.100 -0.223 0.000 0.963 87 R CB -0.315 29.790 30.300 -0.326 0.000 0.858 87 R HN 0.389 nan 8.270 nan 0.000 0.435 88 M N 0.657 120.193 119.600 -0.106 0.000 2.159 88 M HA -0.177 4.303 4.480 0.000 0.000 0.263 88 M C 1.154 177.433 176.300 -0.035 0.000 1.063 88 M CA 1.455 56.723 55.300 -0.054 0.000 1.110 88 M CB -0.135 32.448 32.600 -0.028 0.000 1.374 88 M HN 0.052 nan 8.290 nan 0.000 0.411 89 D N 0.353 120.730 120.400 -0.039 0.000 2.123 89 D HA -0.054 4.586 4.640 0.000 0.000 0.200 89 D C 1.989 178.276 176.300 -0.020 0.000 0.976 89 D CA 1.510 55.499 54.000 -0.018 0.000 0.831 89 D CB -0.251 40.541 40.800 -0.013 0.000 0.974 89 D HN 0.313 nan 8.370 nan 0.000 0.469 90 A N 0.940 123.738 122.820 -0.036 0.000 1.908 90 A HA -0.239 4.081 4.320 0.000 0.000 0.218 90 A C 2.117 179.687 177.584 -0.023 0.000 1.181 90 A CA 1.915 53.935 52.037 -0.029 0.000 0.627 90 A CB -0.628 18.348 19.000 -0.040 0.000 0.818 90 A HN 0.298 nan 8.150 nan 0.000 0.445 91 E N -0.407 119.776 120.200 -0.029 0.000 2.072 91 E HA -0.228 4.122 4.350 0.000 0.000 0.191 91 E C 1.223 177.816 176.600 -0.012 0.000 0.985 91 E CA 1.343 57.730 56.400 -0.022 0.000 0.801 91 E CB -0.117 29.567 29.700 -0.027 0.000 0.750 91 E HN 0.524 nan 8.360 nan 0.000 0.452 92 D N 0.184 120.580 120.400 -0.008 0.000 2.144 92 D HA -0.096 4.544 4.640 0.000 0.000 0.200 92 D C 1.806 178.107 176.300 0.001 0.000 0.978 92 D CA 1.286 55.286 54.000 -0.000 0.000 0.833 92 D CB -0.300 40.505 40.800 0.007 0.000 0.961 92 D HN 0.298 nan 8.370 nan 0.000 0.470 93 A N 0.870 123.690 122.820 -0.001 0.000 1.972 93 A HA -0.027 4.293 4.320 0.000 0.000 0.219 93 A C 2.241 179.824 177.584 -0.001 0.000 1.169 93 A CA 1.917 53.954 52.037 0.001 0.000 0.635 93 A CB -0.496 18.504 19.000 0.001 0.000 0.810 93 A HN 0.228 nan 8.150 nan 0.000 0.446 94 A N -0.752 122.066 122.820 -0.004 0.000 2.066 94 A HA 0.204 4.524 4.320 0.000 0.000 0.218 94 A C 1.728 179.310 177.584 -0.003 0.000 1.157 94 A CA 0.954 52.989 52.037 -0.004 0.000 0.670 94 A CB -0.327 18.669 19.000 -0.007 0.000 0.804 94 A HN 0.442 nan 8.150 nan 0.000 0.453 95 L N -0.993 120.228 121.223 -0.003 0.000 2.653 95 L HA 0.252 4.592 4.340 0.000 0.000 0.231 95 L C 1.476 178.346 176.870 -0.001 0.000 1.153 95 L CA 0.374 55.213 54.840 -0.002 0.000 0.933 95 L CB -0.101 41.956 42.059 -0.003 0.000 1.175 95 L HN 0.512 nan 8.230 nan 0.000 0.473 96 G N 1.160 109.961 108.800 0.001 0.000 2.168 96 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 96 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 96 G C 0.261 175.163 174.900 0.004 0.000 0.997 96 G CA -0.052 45.049 45.100 0.002 0.000 0.708 96 G HN 0.371 nan 8.290 nan 0.000 0.520 97 I N 1.550 122.124 120.570 0.006 0.000 2.294 97 I HA 0.174 4.344 4.170 0.000 0.000 0.295 97 I C 1.147 177.272 176.117 0.014 0.000 1.098 97 I CA -0.150 61.156 61.300 0.011 0.000 1.277 97 I CB 0.520 38.527 38.000 0.013 0.000 1.434 97 I HN 0.416 nan 8.210 nan 0.000 0.498 98 E N 5.290 125.498 120.200 0.014 0.000 2.452 98 E HA 0.033 4.383 4.350 0.000 0.000 0.293 98 E C -0.423 176.189 176.600 0.020 0.000 1.535 98 E CA -0.694 55.715 56.400 0.014 0.000 1.816 98 E CB -0.653 29.052 29.700 0.009 0.000 1.494 98 E HN 0.571 nan 8.360 nan 0.000 0.464 99 N N 1.060 119.777 118.700 0.027 0.000 2.394 99 N HA -0.096 4.644 4.740 0.000 0.000 0.277 99 N C 0.778 176.307 175.510 0.033 0.000 1.346 99 N CA 0.637 53.709 53.050 0.036 0.000 0.910 99 N CB 1.082 39.596 38.487 0.045 0.000 1.201 99 N HN 0.330 nan 8.380 nan 0.000 0.488 100 A N 3.017 125.852 122.820 0.025 0.000 1.851 100 A HA -0.124 4.196 4.320 0.000 0.000 0.216 100 A C 0.994 178.591 177.584 0.022 0.000 1.195 100 A CA 1.192 53.236 52.037 0.012 0.000 0.622 100 A CB -0.828 18.165 19.000 -0.012 0.000 0.831 100 A HN 0.658 nan 8.150 nan 0.000 0.444 101 T N 3.123 117.693 114.554 0.027 0.000 2.739 101 T HA 0.402 4.752 4.350 0.000 0.000 0.298 101 T C -2.471 172.274 174.700 0.075 0.000 0.929 101 T CA -0.911 61.215 62.100 0.044 0.000 1.014 101 T CB 0.789 69.666 68.868 0.014 0.000 0.914 101 T HN 0.324 nan 8.240 nan 0.000 0.509 102 P HA 0.044 nan 4.420 nan 0.000 0.265 102 P C 0.005 177.365 177.300 0.099 0.000 1.193 102 P CA -0.301 62.852 63.100 0.087 0.000 0.765 102 P CB 0.824 32.577 31.700 0.087 0.000 0.823 103 R N 1.220 121.778 120.500 0.096 0.000 2.549 103 R HA 0.771 5.111 4.340 0.000 0.000 0.267 103 R C -0.194 176.173 176.300 0.112 0.000 1.045 103 R CA -0.619 55.547 56.100 0.110 0.000 1.115 103 R CB 0.904 31.268 30.300 0.107 0.000 1.121 103 R HN 0.451 nan 8.270 nan 0.000 0.543 104 T N 0.160 114.785 114.554 0.118 0.000 2.711 104 T HA 0.338 4.688 4.350 0.000 0.000 0.302 104 T C -0.541 174.239 174.700 0.134 0.000 1.373 104 T CA -0.908 61.265 62.100 0.122 0.000 1.000 104 T CB 0.788 69.695 68.868 0.066 0.000 1.483 104 T HN 0.671 nan 8.240 nan 0.000 0.499 105 I N 0.770 121.422 120.570 0.137 0.000 2.813 105 I HA 0.342 4.512 4.170 0.000 0.000 0.287 105 I C 1.323 177.546 176.117 0.177 0.000 1.196 105 I CA -0.004 61.387 61.300 0.152 0.000 1.421 105 I CB 0.643 38.731 38.000 0.146 0.000 1.365 105 I HN 0.913 nan 8.210 nan 0.000 0.591 106 E N 4.217 124.534 120.200 0.195 0.000 2.170 106 E HA 0.191 4.541 4.350 0.000 0.000 0.191 106 E C 0.942 177.673 176.600 0.218 0.000 0.981 106 E CA 0.721 57.254 56.400 0.222 0.000 0.830 106 E CB -0.005 29.824 29.700 0.215 0.000 0.775 106 E HN 1.121 nan 8.360 nan 0.000 0.470 107 G N 1.172 110.078 108.800 0.176 0.000 2.758 107 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 107 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 107 G C -2.099 172.827 174.900 0.045 0.000 1.389 107 G CA -0.170 45.009 45.100 0.132 0.000 0.845 107 G HN 0.201 nan 8.290 nan 0.000 0.572 108 P HA 0.208 nan 4.420 nan 0.000 0.261 108 P C 1.022 178.121 177.300 -0.334 0.000 1.352 108 P CA 0.209 63.238 63.100 -0.118 0.000 0.891 108 P CB 0.017 31.657 31.700 -0.099 0.000 1.383 109 L N -0.937 120.046 121.223 -0.401 0.000 2.872 109 L HA 0.283 4.623 4.340 0.000 0.000 0.245 109 L C 0.551 177.192 176.870 -0.381 0.000 1.211 109 L CA -0.826 53.594 54.840 -0.700 0.000 1.013 109 L CB -0.478 40.970 42.059 -1.018 0.000 1.326 109 L HN -0.064 nan 8.230 nan 0.000 0.525 110 Y N 1.139 121.151 120.300 -0.481 0.000 2.346 110 Y HA 0.391 4.941 4.550 0.000 0.000 0.330 110 Y C -0.311 175.326 175.900 -0.439 0.000 1.178 110 Y CA -0.437 57.131 58.100 -0.886 0.000 1.331 110 Y CB 0.926 38.896 38.460 -0.816 0.000 1.253 110 Y HN -0.216 nan 8.280 nan 0.000 0.529 111 V N 6.413 125.547 119.914 -1.300 0.000 2.483 111 V HA 0.647 4.767 4.120 0.000 0.000 0.297 111 V C -0.140 175.343 176.094 -1.018 0.000 1.027 111 V CA -0.898 60.862 62.300 -0.901 0.000 0.855 111 V CB 0.971 32.344 31.823 -0.750 0.000 0.995 111 V HN 1.040 nan 8.190 nan 0.000 0.424 112 A N 3.162 125.587 122.820 -0.657 0.000 2.351 112 A HA 0.719 5.039 4.320 0.000 0.000 0.257 112 A C 1.305 178.881 177.584 -0.014 0.000 1.087 112 A CA 0.552 52.419 52.037 -0.285 0.000 0.798 112 A CB 0.444 19.427 19.000 -0.027 0.000 1.033 112 A HN 2.208 nan 8.150 nan 0.000 0.488 113 G N -0.667 108.097 108.800 -0.060 0.000 2.179 113 G HA2 0.220 4.180 3.960 0.000 0.000 0.220 113 G HA3 0.220 4.180 3.960 0.000 0.000 0.220 113 G C 0.579 174.998 174.900 -0.802 0.000 0.990 113 G CA 0.242 45.218 45.100 -0.207 0.000 0.646 113 G HN 2.113 nan 8.290 nan 0.000 0.517 114 A N 1.398 123.793 122.820 -0.709 0.000 2.520 114 A HA 0.565 4.885 4.320 0.000 0.000 0.235 114 A C -0.683 176.576 177.584 -0.542 0.000 1.065 114 A CA 0.154 51.664 52.037 -0.878 0.000 0.764 114 A CB -0.004 18.903 19.000 -0.154 0.000 1.002 114 A HN 0.378 nan 8.150 nan 0.000 0.502 115 P HA 0.183 nan 4.420 nan 0.000 0.269 115 P C -0.681 176.536 177.300 -0.138 0.000 1.215 115 P CA 0.091 63.044 63.100 -0.246 0.000 0.780 115 P CB 0.647 32.243 31.700 -0.174 0.000 0.898 116 E N 0.593 120.737 120.200 -0.093 0.000 2.336 116 E HA 0.671 5.021 4.350 0.000 0.000 0.267 116 E C -1.098 175.484 176.600 -0.031 0.000 0.906 116 E CA -0.967 55.405 56.400 -0.047 0.000 0.781 116 E CB 1.853 31.535 29.700 -0.029 0.000 1.261 116 E HN 0.461 nan 8.360 nan 0.000 0.436 117 S N 0.090 115.784 115.700 -0.011 0.000 2.625 117 S HA 0.467 4.937 4.470 0.000 0.000 0.271 117 S C -0.891 173.726 174.600 0.029 0.000 1.161 117 S CA -0.976 57.225 58.200 0.003 0.000 0.820 117 S CB 1.157 64.351 63.200 -0.011 0.000 1.137 117 S HN 0.378 nan 8.310 nan 0.000 0.470 118 V N 2.125 122.066 119.914 0.044 0.000 2.432 118 V HA 0.611 4.731 4.120 0.000 0.000 0.275 118 V C 1.694 177.845 176.094 0.095 0.000 1.043 118 V CA 0.817 63.154 62.300 0.062 0.000 0.925 118 V CB -0.002 31.851 31.823 0.050 0.000 0.985 118 V HN 1.759 nan 8.190 nan 0.000 0.466 119 G N 4.108 112.977 108.800 0.114 0.000 2.746 119 G HA2 -0.345 3.615 3.960 0.000 0.000 0.236 119 G HA3 -0.345 3.615 3.960 0.000 0.000 0.236 119 G C -0.035 174.999 174.900 0.223 0.000 1.172 119 G CA 1.365 46.556 45.100 0.151 0.000 0.736 119 G HN 1.079 nan 8.290 nan 0.000 0.519 120 Y N 0.826 121.166 120.300 0.066 0.000 2.581 120 Y HA 0.706 5.256 4.550 0.000 0.000 0.345 120 Y C -0.408 175.529 175.900 0.062 0.000 1.036 120 Y CA -0.131 58.008 58.100 0.065 0.000 1.042 120 Y CB 1.857 40.334 38.460 0.028 0.000 1.289 120 Y HN 1.404 nan 8.280 nan 0.000 0.471 121 A N 4.203 126.231 122.820 -1.321 0.000 2.585 121 A HA 0.520 4.840 4.320 0.000 0.000 0.299 121 A C -1.903 175.163 177.584 -0.863 0.000 1.047 121 A CA -0.846 50.614 52.037 -0.961 0.000 0.723 121 A CB 1.093 19.893 19.000 -0.333 0.000 1.275 121 A HN 0.889 nan 8.150 nan 0.000 0.408 122 R N 2.843 123.030 120.500 -0.521 0.000 2.254 122 R HA 0.583 4.923 4.340 0.000 0.000 0.318 122 R C 0.519 176.767 176.300 -0.087 0.000 1.031 122 R CA -0.531 55.462 56.100 -0.178 0.000 0.905 122 R CB 0.492 30.782 30.300 -0.017 0.000 1.050 122 R HN 0.830 nan 8.270 nan 0.000 0.456 123 M N 1.870 121.461 119.600 -0.015 0.000 2.435 123 M HA 0.002 4.482 4.480 0.000 0.000 0.265 123 M C 0.263 176.583 176.300 0.034 0.000 1.104 123 M CA 0.648 55.962 55.300 0.023 0.000 1.140 123 M CB 0.028 32.673 32.600 0.076 0.000 1.372 123 M HN 0.622 nan 8.290 nan 0.000 0.456 124 D N 0.245 120.673 120.400 0.048 0.000 2.326 124 D HA 0.100 4.740 4.640 0.000 0.000 0.251 124 D C -0.515 175.807 176.300 0.036 0.000 1.023 124 D CA -0.312 53.714 54.000 0.043 0.000 0.966 124 D CB 1.065 41.904 40.800 0.065 0.000 1.156 124 D HN 0.104 nan 8.370 nan 0.000 0.494 125 D N -1.408 119.011 120.400 0.032 0.000 2.349 125 D HA 0.158 4.798 4.640 0.000 0.000 0.214 125 D C 1.479 177.796 176.300 0.028 0.000 1.063 125 D CA 0.111 54.127 54.000 0.027 0.000 0.847 125 D CB -0.203 40.610 40.800 0.021 0.000 0.933 125 D HN 0.751 nan 8.370 nan 0.000 0.513 126 G N 0.640 109.460 108.800 0.034 0.000 2.179 126 G HA2 -0.354 3.606 3.960 0.000 0.000 0.257 126 G HA3 -0.354 3.606 3.960 0.000 0.000 0.257 126 G C 1.036 175.954 174.900 0.031 0.000 1.010 126 G CA 0.835 45.956 45.100 0.035 0.000 0.736 126 G HN 0.695 nan 8.290 nan 0.000 0.513 127 S N -1.204 114.512 115.700 0.028 0.000 2.603 127 S HA 0.192 4.662 4.470 0.000 0.000 0.220 127 S C 0.569 175.186 174.600 0.030 0.000 0.967 127 S CA 0.644 58.858 58.200 0.024 0.000 0.920 127 S CB 0.540 63.751 63.200 0.018 0.000 0.773 127 S HN 0.411 nan 8.310 nan 0.000 0.529 128 D N 2.624 123.046 120.400 0.035 0.000 2.347 128 D HA 0.334 4.974 4.640 0.000 0.000 0.235 128 D C -1.809 174.513 176.300 0.037 0.000 1.149 128 D CA -2.150 51.872 54.000 0.037 0.000 0.850 128 D CB 1.722 42.547 40.800 0.041 0.000 1.061 128 D HN 0.006 nan 8.370 nan 0.000 0.487 129 P HA -0.063 nan 4.420 nan 0.000 0.216 129 P C 0.576 177.898 177.300 0.036 0.000 1.150 129 P CA 0.818 63.937 63.100 0.032 0.000 0.837 129 P CB 0.367 32.082 31.700 0.026 0.000 0.786 130 N N -0.967 117.753 118.700 0.034 0.000 2.270 130 N HA 0.069 4.809 4.740 0.000 0.000 0.198 130 N C 0.910 176.455 175.510 0.058 0.000 1.117 130 N CA 0.204 53.276 53.050 0.037 0.000 0.845 130 N CB 0.088 38.585 38.487 0.017 0.000 0.980 130 N HN 0.075 nan 8.380 nan 0.000 0.486 131 G N 0.385 109.224 108.800 0.065 0.000 2.340 131 G HA2 -0.029 3.931 3.960 0.000 0.000 0.245 131 G HA3 -0.029 3.931 3.960 0.000 0.000 0.245 131 G C -0.646 174.334 174.900 0.134 0.000 1.294 131 G CA 0.197 45.349 45.100 0.086 0.000 0.896 131 G HN 0.297 nan 8.290 nan 0.000 0.522 132 H N 1.366 120.457 119.070 0.034 0.000 2.519 132 H HA 0.409 4.965 4.556 0.000 0.000 0.316 132 H C 0.626 175.998 175.328 0.073 0.000 1.065 132 H CA -0.421 55.655 56.048 0.048 0.000 1.264 132 H CB 0.584 30.363 29.762 0.027 0.000 1.413 132 H HN 0.383 nan 8.280 nan 0.000 0.465 133 T N 6.389 120.806 114.554 -0.228 0.000 2.905 133 T HA 0.068 4.418 4.350 0.000 0.000 0.299 133 T C -0.043 174.596 174.700 -0.103 0.000 1.024 133 T CA 0.201 62.229 62.100 -0.119 0.000 1.151 133 T CB -0.060 68.779 68.868 -0.048 0.000 0.987 133 T HN 0.443 nan 8.240 nan 0.000 0.535 134 L N 4.867 126.103 121.223 0.023 0.000 2.409 134 L HA 0.491 4.831 4.340 0.000 0.000 0.272 134 L C -1.230 175.720 176.870 0.133 0.000 0.980 134 L CA -0.958 53.936 54.840 0.091 0.000 0.826 134 L CB 1.303 43.385 42.059 0.038 0.000 1.268 134 L HN 0.487 nan 8.230 nan 0.000 0.407 135 I N 6.325 127.026 120.570 0.218 0.000 2.307 135 I HA 0.323 4.493 4.170 0.000 0.000 0.289 135 I C -0.209 176.058 176.117 0.250 0.000 1.021 135 I CA -0.307 61.123 61.300 0.216 0.000 1.224 135 I CB 1.475 39.601 38.000 0.209 0.000 1.376 135 I HN 0.508 nan 8.210 nan 0.000 0.470 136 L N 8.516 129.877 121.223 0.230 0.000 2.313 136 L HA 0.540 4.880 4.340 0.000 0.000 0.283 136 L C -0.949 176.072 176.870 0.252 0.000 1.013 136 L CA -0.337 54.629 54.840 0.210 0.000 0.816 136 L CB 1.184 43.385 42.059 0.237 0.000 1.236 136 L HN 0.793 nan 8.230 nan 0.000 0.419 137 H N 2.357 121.472 119.070 0.075 0.000 3.014 137 H HA 0.914 5.470 4.556 0.000 0.000 0.337 137 H C -0.806 174.279 175.328 -0.404 0.000 1.320 137 H CA -0.232 55.647 56.048 -0.281 0.000 1.128 137 H CB 1.804 31.470 29.762 -0.160 0.000 1.862 137 H HN 0.704 nan 8.280 nan 0.000 0.536 138 G N -0.479 107.884 108.800 -0.728 0.000 2.428 138 G HA2 0.486 4.446 3.960 0.000 0.000 0.304 138 G HA3 0.486 4.446 3.960 0.000 0.000 0.304 138 G C -1.563 173.165 174.900 -0.286 0.000 1.303 138 G CA -0.482 44.418 45.100 -0.333 0.000 0.825 138 G HN 0.753 nan 8.290 nan 0.000 0.484 139 T N 0.703 115.192 114.554 -0.109 0.000 2.893 139 T HA 0.609 4.959 4.350 0.000 0.000 0.291 139 T C -0.605 173.927 174.700 -0.280 0.000 1.028 139 T CA -0.428 61.519 62.100 -0.255 0.000 0.995 139 T CB 1.541 70.093 68.868 -0.528 0.000 1.051 139 T HN 0.394 nan 8.240 nan 0.000 0.470 140 I N 3.071 123.470 120.570 -0.285 0.000 2.339 140 I HA 0.438 4.608 4.170 0.000 0.000 0.290 140 I C -0.746 175.148 176.117 -0.372 0.000 0.994 140 I CA -0.868 60.320 61.300 -0.187 0.000 1.191 140 I CB 0.496 38.473 38.000 -0.038 0.000 1.343 140 I HN 0.563 nan 8.210 nan 0.000 0.458 141 F N 4.083 124.011 119.950 -0.035 0.000 2.450 141 F HA 0.321 4.848 4.527 0.000 0.000 0.332 141 F C 0.738 176.488 175.800 -0.082 0.000 1.093 141 F CA -0.907 57.068 58.000 -0.042 0.000 1.003 141 F CB 1.062 40.045 39.000 -0.029 0.000 1.151 141 F HN 0.478 nan 8.300 nan 0.000 0.474 142 D N 1.108 121.574 120.400 0.110 0.000 2.414 142 D HA 0.318 4.958 4.640 0.000 0.000 0.251 142 D C 1.144 177.563 176.300 0.198 0.000 1.252 142 D CA -0.332 53.676 54.000 0.013 0.000 0.999 142 D CB 0.316 41.183 40.800 0.113 0.000 1.093 142 D HN 0.549 nan 8.370 nan 0.000 0.515 143 A N -0.263 122.791 122.820 0.390 0.000 2.084 143 A HA -0.201 4.119 4.320 0.000 0.000 0.221 143 A C 1.377 179.038 177.584 0.130 0.000 1.161 143 A CA 1.641 53.816 52.037 0.230 0.000 0.653 143 A CB -0.621 18.483 19.000 0.174 0.000 0.802 143 A HN 0.586 nan 8.150 nan 0.000 0.457 144 D N -1.568 118.913 120.400 0.135 0.000 2.339 144 D HA 0.258 4.898 4.640 0.000 0.000 0.217 144 D C 1.216 177.552 176.300 0.060 0.000 1.050 144 D CA 0.972 55.021 54.000 0.081 0.000 0.856 144 D CB 0.129 40.977 40.800 0.080 0.000 0.922 144 D HN 0.610 nan 8.370 nan 0.000 0.518 145 G N 1.611 110.458 108.800 0.079 0.000 2.142 145 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 145 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 145 G C 0.049 175.044 174.900 0.160 0.000 1.015 145 G CA -0.188 44.916 45.100 0.007 0.000 0.716 145 G HN 0.263 nan 8.290 nan 0.000 0.508 146 K N 0.270 120.834 120.400 0.274 0.000 2.259 146 K HA 0.508 4.828 4.320 0.000 0.000 0.252 146 K C -2.689 174.076 176.600 0.275 0.000 0.936 146 K CA -2.338 54.117 56.287 0.281 0.000 0.810 146 K CB 2.253 34.841 32.500 0.146 0.000 1.143 146 K HN -0.069 nan 8.250 nan 0.000 0.427 147 P HA -0.079 nan 4.420 nan 0.000 0.265 147 P C -0.926 176.335 177.300 -0.065 0.000 1.187 147 P CA 0.215 63.233 63.100 -0.137 0.000 0.766 147 P CB 0.455 32.089 31.700 -0.111 0.000 0.820 148 L N 5.484 126.637 121.223 -0.117 0.000 2.384 148 L HA 0.381 4.721 4.340 0.000 0.000 0.261 148 L C -2.276 174.567 176.870 -0.046 0.000 1.024 148 L CA -2.384 52.419 54.840 -0.063 0.000 0.899 148 L CB 1.768 43.769 42.059 -0.097 0.000 1.243 148 L HN 0.219 nan 8.230 nan 0.000 0.449 149 P HA 0.086 nan 4.420 nan 0.000 0.272 149 P C -0.348 176.956 177.300 0.008 0.000 1.240 149 P CA 0.256 63.354 63.100 -0.003 0.000 0.791 149 P CB 0.737 32.439 31.700 0.003 0.000 0.978 150 N N -3.108 115.604 118.700 0.019 0.000 2.936 150 N HA -0.181 4.559 4.740 0.000 0.000 0.236 150 N C 0.154 175.678 175.510 0.023 0.000 0.930 150 N CA 0.401 53.465 53.050 0.023 0.000 0.966 150 N CB -1.458 37.043 38.487 0.022 0.000 1.090 150 N HN 0.632 nan 8.380 nan 0.000 0.592 151 A N 1.404 124.235 122.820 0.018 0.000 2.386 151 A HA 0.359 4.679 4.320 0.000 0.000 0.248 151 A C 0.445 178.052 177.584 0.038 0.000 1.082 151 A CA 0.179 52.226 52.037 0.016 0.000 0.789 151 A CB 0.606 19.603 19.000 -0.005 0.000 1.025 151 A HN 0.249 nan 8.150 nan 0.000 0.490 152 K N 2.183 122.609 120.400 0.042 0.000 2.316 152 K HA 0.498 4.818 4.320 0.000 0.000 0.267 152 K C -1.482 175.166 176.600 0.080 0.000 1.025 152 K CA -0.370 55.951 56.287 0.057 0.000 0.896 152 K CB 0.836 33.367 32.500 0.051 0.000 1.124 152 K HN 0.410 nan 8.250 nan 0.000 0.451 153 V N 4.908 124.862 119.914 0.066 0.000 2.364 153 V HA 0.196 4.316 4.120 0.000 0.000 0.272 153 V C -0.322 175.829 176.094 0.095 0.000 1.036 153 V CA -0.571 61.761 62.300 0.052 0.000 0.880 153 V CB 1.058 32.796 31.823 -0.142 0.000 0.991 153 V HN 0.777 nan 8.190 nan 0.000 0.460 154 E N 5.659 125.996 120.200 0.229 0.000 2.151 154 E HA 0.627 4.977 4.350 0.000 0.000 0.275 154 E C -0.987 175.805 176.600 0.320 0.000 0.936 154 E CA -0.404 56.195 56.400 0.331 0.000 0.777 154 E CB 2.206 32.235 29.700 0.547 0.000 1.108 154 E HN 0.556 nan 8.360 nan 0.000 0.401 155 I N 3.057 123.770 120.570 0.238 0.000 2.545 155 I HA 0.539 4.709 4.170 0.000 0.000 0.292 155 I C -1.118 175.245 176.117 0.411 0.000 1.040 155 I CA -0.995 60.369 61.300 0.106 0.000 1.068 155 I CB 1.227 39.115 38.000 -0.188 0.000 1.251 155 I HN 0.597 nan 8.210 nan 0.000 0.424 156 W N 5.401 126.762 121.300 0.101 0.000 3.425 156 W HA 0.725 5.385 4.660 -0.000 0.000 0.318 156 W C -1.507 175.188 176.519 0.294 0.000 1.201 156 W CA -0.642 56.797 57.345 0.156 0.000 1.212 156 W CB 0.439 30.018 29.460 0.199 0.000 1.355 156 W HN 0.663 nan 8.180 nan 0.000 0.515 157 H N 1.306 120.488 119.070 0.187 0.000 2.960 157 H HA 0.881 5.437 4.556 -0.000 0.000 0.323 157 H C -1.120 173.869 175.328 -0.565 0.000 1.326 157 H CA -0.937 55.010 56.048 -0.168 0.000 1.124 157 H CB 0.920 30.571 29.762 -0.184 0.000 1.853 157 H HN 0.790 nan 8.280 nan 0.000 0.536 158 A N 0.818 123.199 122.820 -0.732 0.000 2.242 158 A HA 0.464 4.784 4.320 0.000 0.000 0.304 158 A C 0.056 177.568 177.584 -0.121 0.000 1.100 158 A CA -0.229 51.398 52.037 -0.682 0.000 0.860 158 A CB 0.055 18.618 19.000 -0.728 0.000 1.168 158 A HN 0.976 nan 8.150 nan 0.000 0.503 159 N N -1.435 117.205 118.700 -0.099 0.000 2.531 159 N HA 0.230 4.970 4.740 0.000 0.000 0.301 159 N C 0.796 176.279 175.510 -0.045 0.000 1.310 159 N CA 0.366 53.409 53.050 -0.012 0.000 0.949 159 N CB -0.668 37.822 38.487 0.005 0.000 1.111 159 N HN 0.536 nan 8.380 nan 0.000 0.565 160 T N -3.939 110.595 114.554 -0.034 0.000 3.072 160 T HA 0.053 4.403 4.350 0.000 0.000 0.266 160 T C 0.838 175.468 174.700 -0.117 0.000 1.127 160 T CA 0.800 62.868 62.100 -0.053 0.000 1.107 160 T CB -0.320 68.535 68.868 -0.022 0.000 0.910 160 T HN 0.479 nan 8.240 nan 0.000 0.513 161 K N 0.624 120.908 120.400 -0.194 0.000 2.374 161 K HA 0.391 4.711 4.320 0.000 0.000 0.196 161 K C 1.354 177.543 176.600 -0.685 0.000 1.023 161 K CA 0.239 56.292 56.287 -0.390 0.000 1.103 161 K CB 0.280 32.556 32.500 -0.373 0.000 0.848 161 K HN 0.435 nan 8.250 nan 0.000 0.528 162 G N 1.489 110.054 108.800 -0.392 0.000 2.147 162 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 162 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 162 G C -0.342 174.406 174.900 -0.254 0.000 1.005 162 G CA -0.234 44.721 45.100 -0.242 0.000 0.713 162 G HN 0.130 nan 8.290 nan 0.000 0.515 163 F N -0.302 119.620 119.950 -0.046 0.000 2.480 163 F HA 0.764 5.291 4.527 -0.000 0.000 0.329 163 F C 0.328 176.122 175.800 -0.010 0.000 1.091 163 F CA -2.209 55.792 58.000 0.001 0.000 0.972 163 F CB 1.013 40.027 39.000 0.023 0.000 1.150 163 F HN 0.030 nan 8.300 nan 0.000 0.467 164 Y N -0.129 120.289 120.300 0.197 0.000 2.419 164 Y HA 0.410 4.960 4.550 0.000 0.000 0.328 164 Y C 0.617 176.621 175.900 0.174 0.000 1.162 164 Y CA -1.306 56.898 58.100 0.174 0.000 1.174 164 Y CB 1.198 39.792 38.460 0.223 0.000 1.228 164 Y HN 0.581 nan 8.280 nan 0.000 0.473 165 S N 0.477 116.343 115.700 0.277 0.000 2.568 165 S HA 0.107 4.577 4.470 0.000 0.000 0.282 165 S C -0.282 174.409 174.600 0.152 0.000 1.338 165 S CA 0.202 58.467 58.200 0.108 0.000 1.045 165 S CB -0.015 63.234 63.200 0.082 0.000 0.873 165 S HN 0.936 nan 8.310 nan 0.000 0.516 166 H N -0.638 118.270 119.070 -0.270 0.000 3.882 166 H HA -0.177 4.379 4.556 -0.000 0.000 0.165 166 H C -0.243 174.534 175.328 -0.918 0.000 0.896 166 H CA 1.922 57.609 56.048 -0.602 0.000 1.243 166 H CB -1.959 27.333 29.762 -0.783 0.000 0.958 166 H HN 0.628 nan 8.280 nan 0.000 0.400 167 F N -0.151 119.787 119.950 -0.019 0.000 2.802 167 F HA 0.215 4.742 4.527 0.000 0.000 0.346 167 F C 0.361 176.084 175.800 -0.129 0.000 1.229 167 F CA -0.767 57.195 58.000 -0.064 0.000 1.142 167 F CB 0.896 39.867 39.000 -0.048 0.000 1.146 167 F HN -0.006 nan 8.300 nan 0.000 0.510 168 D N 3.745 124.097 120.400 -0.081 0.000 2.339 168 D HA 0.147 4.787 4.640 0.000 0.000 0.241 168 D C -1.325 174.740 176.300 -0.391 0.000 1.183 168 D CA -1.812 52.026 54.000 -0.269 0.000 0.859 168 D CB 1.722 42.442 40.800 -0.135 0.000 1.067 168 D HN 0.051 nan 8.370 nan 0.000 0.484 169 P HA -0.127 nan 4.420 nan 0.000 0.220 169 P C 0.996 178.111 177.300 -0.308 0.000 1.148 169 P CA 0.981 63.828 63.100 -0.421 0.000 0.803 169 P CB 0.041 31.455 31.700 -0.477 0.000 0.782 170 T N -5.251 109.097 114.554 -0.344 0.000 3.129 170 T HA 0.317 4.667 4.350 0.000 0.000 0.251 170 T C 1.700 176.331 174.700 -0.115 0.000 1.117 170 T CA 0.627 62.637 62.100 -0.151 0.000 1.034 170 T CB -0.880 67.963 68.868 -0.041 0.000 0.968 170 T HN 0.242 nan 8.240 nan 0.000 0.526 171 G N 1.631 110.339 108.800 -0.153 0.000 2.382 171 G HA2 -0.416 3.544 3.960 0.000 0.000 0.259 171 G HA3 -0.416 3.544 3.960 0.000 0.000 0.259 171 G C 0.748 175.582 174.900 -0.110 0.000 1.009 171 G CA 0.782 45.803 45.100 -0.132 0.000 0.625 171 G HN 0.594 nan 8.290 nan 0.000 0.541 172 E N 0.802 120.960 120.200 -0.071 0.000 2.124 172 E HA -0.247 4.103 4.350 0.000 0.000 0.244 172 E C 1.053 177.613 176.600 -0.068 0.000 1.019 172 E CA 1.569 57.942 56.400 -0.044 0.000 0.941 172 E CB -0.482 29.218 29.700 0.000 0.000 0.851 172 E HN 0.779 nan 8.360 nan 0.000 0.537 173 Q N 1.704 121.465 119.800 -0.065 0.000 2.748 173 Q HA -0.183 4.157 4.340 0.000 0.000 0.385 173 Q C 0.188 176.103 176.000 -0.141 0.000 1.156 173 Q CA 0.469 56.220 55.803 -0.086 0.000 1.143 173 Q CB -0.033 28.659 28.738 -0.077 0.000 1.138 173 Q HN 0.291 nan 8.270 nan 0.000 0.445 174 Q N 0.903 120.645 119.800 -0.096 0.000 2.354 174 Q HA 0.363 4.703 4.340 0.000 0.000 0.244 174 Q C -0.663 175.260 176.000 -0.128 0.000 0.969 174 Q CA -0.240 55.511 55.803 -0.087 0.000 0.885 174 Q CB 0.788 29.512 28.738 -0.024 0.000 1.241 174 Q HN 0.693 nan 8.270 nan 0.000 0.461 175 A N 2.449 125.200 122.820 -0.115 0.000 2.561 175 A HA 0.076 4.396 4.320 0.000 0.000 0.234 175 A C -0.267 177.415 177.584 0.163 0.000 1.055 175 A CA 0.104 52.074 52.037 -0.112 0.000 0.756 175 A CB -0.578 18.463 19.000 0.067 0.000 0.986 175 A HN 0.898 nan 8.150 nan 0.000 0.505 176 F N -0.604 119.548 119.950 0.336 0.000 3.097 176 F HA -0.235 4.292 4.527 0.000 0.000 0.278 176 F C 0.836 176.680 175.800 0.074 0.000 0.917 176 F CA 1.273 59.377 58.000 0.174 0.000 0.962 176 F CB -1.893 37.137 39.000 0.050 0.000 0.964 176 F HN 0.806 nan 8.300 nan 0.000 0.668 177 N N 0.786 119.574 118.700 0.146 0.000 2.497 177 N HA 0.308 5.048 4.740 0.000 0.000 0.268 177 N C 0.852 176.381 175.510 0.033 0.000 1.171 177 N CA 0.245 53.337 53.050 0.071 0.000 0.948 177 N CB 0.268 38.767 38.487 0.019 0.000 1.069 177 N HN 0.394 nan 8.380 nan 0.000 0.460 178 M N 0.870 120.459 119.600 -0.017 0.000 2.732 178 M HA -0.250 4.230 4.480 0.000 0.000 0.207 178 M C -0.995 175.272 176.300 -0.056 0.000 0.513 178 M CA 0.915 56.108 55.300 -0.178 0.000 0.652 178 M CB -1.289 31.009 32.600 -0.504 0.000 2.410 178 M HN 0.614 nan 8.290 nan 0.000 0.660 179 R N 0.394 120.953 120.500 0.098 0.000 2.510 179 R HA 0.685 5.025 4.340 0.000 0.000 0.294 179 R C -0.546 175.843 176.300 0.148 0.000 1.056 179 R CA -0.962 55.256 56.100 0.197 0.000 0.918 179 R CB 1.896 32.355 30.300 0.266 0.000 1.187 179 R HN 0.075 nan 8.270 nan 0.000 0.437 180 R N 0.788 121.365 120.500 0.128 0.000 2.739 180 R HA 0.457 4.797 4.340 0.000 0.000 0.271 180 R C -1.139 175.208 176.300 0.078 0.000 1.010 180 R CA -0.893 55.242 56.100 0.059 0.000 0.897 180 R CB 2.503 32.816 30.300 0.022 0.000 1.236 180 R HN 0.514 nan 8.270 nan 0.000 0.466 181 S N 1.929 117.652 115.700 0.038 0.000 2.498 181 S HA 0.587 5.057 4.470 0.000 0.000 0.317 181 S C -0.188 174.435 174.600 0.038 0.000 1.090 181 S CA -0.709 57.527 58.200 0.060 0.000 1.089 181 S CB 0.949 64.176 63.200 0.046 0.000 0.997 181 S HN 0.265 nan 8.310 nan 0.000 0.470 182 I N 4.052 124.653 120.570 0.053 0.000 2.406 182 I HA 0.398 4.568 4.170 0.000 0.000 0.290 182 I C -0.491 175.672 176.117 0.076 0.000 0.999 182 I CA -0.780 60.560 61.300 0.067 0.000 1.124 182 I CB 1.395 39.464 38.000 0.115 0.000 1.289 182 I HN 0.453 nan 8.210 nan 0.000 0.441 183 I N 5.495 126.107 120.570 0.069 0.000 2.325 183 I HA 0.131 4.301 4.170 0.000 0.000 0.291 183 I C 1.086 177.253 176.117 0.083 0.000 1.019 183 I CA -0.289 61.049 61.300 0.063 0.000 1.302 183 I CB 0.954 38.981 38.000 0.044 0.000 1.401 183 I HN 0.602 nan 8.210 nan 0.000 0.485 184 T N 2.758 117.364 114.554 0.087 0.000 2.906 184 T HA 0.133 4.483 4.350 0.000 0.000 0.320 184 T C 0.195 174.931 174.700 0.060 0.000 1.088 184 T CA -0.726 61.431 62.100 0.095 0.000 1.120 184 T CB 0.719 69.632 68.868 0.074 0.000 1.000 184 T HN 0.614 nan 8.240 nan 0.000 0.550 185 D N 1.094 121.527 120.400 0.054 0.000 2.507 185 D HA 0.197 4.837 4.640 0.000 0.000 0.280 185 D C 1.085 177.392 176.300 0.013 0.000 1.219 185 D CA -0.720 53.300 54.000 0.033 0.000 1.085 185 D CB 0.041 40.861 40.800 0.033 0.000 1.134 185 D HN 0.463 nan 8.370 nan 0.000 0.583 186 E N -0.991 119.214 120.200 0.008 0.000 2.219 186 E HA -0.127 4.223 4.350 0.000 0.000 0.198 186 E C 0.672 177.267 176.600 -0.008 0.000 0.998 186 E CA 1.147 57.548 56.400 0.002 0.000 0.818 186 E CB -0.301 29.400 29.700 0.002 0.000 0.741 186 E HN 0.334 nan 8.360 nan 0.000 0.477 187 N N -0.609 118.080 118.700 -0.019 0.000 2.214 187 N HA 0.137 4.877 4.740 0.000 0.000 0.214 187 N C 0.318 175.782 175.510 -0.077 0.000 1.132 187 N CA 0.709 53.736 53.050 -0.038 0.000 0.856 187 N CB 1.181 39.647 38.487 -0.035 0.000 1.020 187 N HN 0.195 nan 8.380 nan 0.000 0.509 188 G N 1.327 110.093 108.800 -0.056 0.000 2.273 188 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 188 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 188 G C -0.187 174.671 174.900 -0.071 0.000 1.047 188 G CA 0.199 45.252 45.100 -0.078 0.000 0.869 188 G HN 0.387 nan 8.290 nan 0.000 0.502 189 Q N -1.248 118.541 119.800 -0.018 0.000 2.297 189 Q HA 0.728 5.068 4.340 0.000 0.000 0.268 189 Q C -0.291 175.778 176.000 0.115 0.000 1.045 189 Q CA -1.112 54.688 55.803 -0.005 0.000 0.861 189 Q CB 1.812 30.513 28.738 -0.061 0.000 1.344 189 Q HN 0.714 nan 8.270 nan 0.000 0.452 190 Y N -1.629 118.723 120.300 0.086 0.000 2.553 190 Y HA 0.806 5.356 4.550 0.000 0.000 0.347 190 Y C -1.256 174.756 175.900 0.186 0.000 1.019 190 Y CA -1.246 56.930 58.100 0.127 0.000 1.032 190 Y CB 1.797 40.340 38.460 0.139 0.000 1.284 190 Y HN 0.597 nan 8.280 nan 0.000 0.466 191 R N 2.473 123.130 120.500 0.262 0.000 2.535 191 R HA 0.713 5.053 4.340 0.000 0.000 0.274 191 R C -2.180 174.330 176.300 0.350 0.000 1.090 191 R CA -0.771 55.481 56.100 0.255 0.000 0.930 191 R CB 2.203 32.615 30.300 0.186 0.000 1.223 191 R HN 1.034 nan 8.270 nan 0.000 0.441 192 V N 0.492 120.593 119.914 0.312 0.000 3.007 192 V HA 0.714 4.834 4.120 0.000 0.000 0.311 192 V C -1.138 175.079 176.094 0.205 0.000 1.120 192 V CA -1.105 61.299 62.300 0.173 0.000 0.980 192 V CB 1.961 33.869 31.823 0.141 0.000 1.033 192 V HN 0.860 nan 8.190 nan 0.000 0.429 193 R N 1.636 122.222 120.500 0.143 0.000 2.393 193 R HA 0.779 5.119 4.340 0.000 0.000 0.315 193 R C -0.549 175.813 176.300 0.103 0.000 0.952 193 R CA 0.311 56.499 56.100 0.148 0.000 0.842 193 R CB 1.805 32.217 30.300 0.188 0.000 1.163 193 R HN 1.170 nan 8.270 nan 0.000 0.450 194 T N 3.375 117.996 114.554 0.112 0.000 2.587 194 T HA 0.532 4.882 4.350 0.000 0.000 0.282 194 T C -1.041 173.720 174.700 0.101 0.000 1.018 194 T CA -0.615 61.571 62.100 0.143 0.000 1.120 194 T CB 0.673 69.707 68.868 0.276 0.000 1.538 194 T HN 0.601 nan 8.240 nan 0.000 0.480 195 I N -0.459 120.181 120.570 0.117 0.000 3.002 195 I HA 0.645 4.815 4.170 0.000 0.000 0.310 195 I C -0.976 175.119 176.117 -0.037 0.000 1.087 195 I CA -1.418 59.918 61.300 0.060 0.000 1.017 195 I CB 1.688 39.745 38.000 0.095 0.000 1.226 195 I HN 0.521 nan 8.210 nan 0.000 0.443 196 L N 4.530 125.751 121.223 -0.004 0.000 2.410 196 L HA 0.342 4.682 4.340 0.000 0.000 0.273 196 L C -1.954 174.869 176.870 -0.079 0.000 1.144 196 L CA -1.387 53.418 54.840 -0.059 0.000 0.863 196 L CB 0.640 42.722 42.059 0.039 0.000 1.140 196 L HN 0.492 nan 8.230 nan 0.000 0.463 197 P HA 0.256 nan 4.420 nan 0.000 0.276 197 P C -1.185 176.067 177.300 -0.080 0.000 1.244 197 P CA -0.502 62.535 63.100 -0.104 0.000 0.801 197 P CB 1.691 33.283 31.700 -0.181 0.000 1.006 198 A N 1.469 124.257 122.820 -0.054 0.000 2.322 198 A HA 0.717 5.037 4.320 0.000 0.000 0.327 198 A C 0.605 178.188 177.584 -0.001 0.000 1.134 198 A CA -0.395 51.619 52.037 -0.040 0.000 0.831 198 A CB 0.653 19.623 19.000 -0.051 0.000 1.288 198 A HN 0.592 nan 8.150 nan 0.000 0.472 199 G N -1.154 107.632 108.800 -0.025 0.000 2.570 199 G HA2 0.516 4.476 3.960 0.000 0.000 0.276 199 G HA3 0.516 4.476 3.960 0.000 0.000 0.276 199 G C -0.504 174.398 174.900 0.003 0.000 1.346 199 G CA 0.529 45.581 45.100 -0.080 0.000 1.034 199 G HN 1.641 nan 8.290 nan 0.000 0.512 200 Y N -4.293 115.979 120.300 -0.046 0.000 2.702 200 Y HA 0.649 5.199 4.550 0.000 0.000 0.336 200 Y C -0.009 175.831 175.900 -0.101 0.000 1.203 200 Y CA -1.043 57.019 58.100 -0.062 0.000 1.072 200 Y CB 0.569 39.048 38.460 0.031 0.000 1.327 200 Y HN 0.929 nan 8.280 nan 0.000 0.456 201 G N -0.362 108.491 108.800 0.088 0.000 3.108 201 G HA2 0.545 4.505 3.960 0.000 0.000 0.268 201 G HA3 0.545 4.505 3.960 0.000 0.000 0.268 201 G C -1.192 173.717 174.900 0.015 0.000 1.361 201 G CA -1.060 43.989 45.100 -0.085 0.000 1.047 201 G HN 0.951 nan 8.290 nan 0.000 0.540 202 C N 0.409 119.626 119.300 -0.139 0.000 2.656 202 C HA 0.357 4.817 4.460 0.000 0.000 0.391 202 C C -1.890 173.109 174.990 0.015 0.000 1.300 202 C CA -0.527 58.446 59.018 -0.074 0.000 2.302 202 C CB 0.546 28.201 27.740 -0.142 0.000 2.655 202 C HN 0.403 nan 8.230 nan 0.000 0.656 203 P HA 0.045 nan 4.420 nan 0.000 0.258 203 P C -1.483 175.840 177.300 0.039 0.000 1.187 203 P CA -0.382 62.751 63.100 0.055 0.000 0.767 203 P CB 0.138 31.864 31.700 0.043 0.000 0.770 204 P HA -0.227 nan 4.420 nan 0.000 0.218 204 P C 0.466 177.787 177.300 0.034 0.000 1.152 204 P CA 1.827 64.946 63.100 0.033 0.000 0.857 204 P CB 0.240 31.963 31.700 0.038 0.000 0.787 205 E N -0.615 119.606 120.200 0.035 0.000 2.501 205 E HA 0.251 4.601 4.350 0.000 0.000 0.200 205 E C 1.172 177.795 176.600 0.039 0.000 1.016 205 E CA -0.441 55.981 56.400 0.036 0.000 0.921 205 E CB 0.279 29.997 29.700 0.029 0.000 1.034 205 E HN 0.202 nan 8.360 nan 0.000 0.468 206 G N 2.142 110.966 108.800 0.041 0.000 2.599 206 G HA2 0.086 4.046 3.960 0.000 0.000 0.264 206 G HA3 0.086 4.046 3.960 0.000 0.000 0.264 206 G C -1.435 173.506 174.900 0.069 0.000 1.200 206 G CA -1.016 44.108 45.100 0.040 0.000 0.896 206 G HN -0.122 nan 8.290 nan 0.000 0.536 207 P HA -0.117 nan 4.420 nan 0.000 0.216 207 P C 1.670 179.137 177.300 0.278 0.000 1.150 207 P CA 1.446 64.620 63.100 0.124 0.000 0.837 207 P CB 0.101 31.687 31.700 -0.190 0.000 0.786 208 T N 0.135 114.802 114.554 0.187 0.000 2.708 208 T HA -0.181 4.169 4.350 0.000 0.000 0.266 208 T C 2.046 176.852 174.700 0.176 0.000 1.037 208 T CA 1.773 64.007 62.100 0.224 0.000 1.146 208 T CB -0.664 68.317 68.868 0.189 0.000 0.865 208 T HN 0.135 nan 8.240 nan 0.000 0.435 209 Q N 0.749 120.614 119.800 0.109 0.000 2.119 209 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 209 Q C 2.400 178.454 176.000 0.090 0.000 0.972 209 Q CA 1.351 57.196 55.803 0.070 0.000 0.847 209 Q CB -0.284 28.477 28.738 0.038 0.000 0.903 209 Q HN 0.395 nan 8.270 nan 0.000 0.433 210 Q N 0.104 119.979 119.800 0.125 0.000 2.030 210 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 210 Q C 2.199 178.245 176.000 0.078 0.000 0.986 210 Q CA 1.513 57.387 55.803 0.119 0.000 0.843 210 Q CB -0.729 28.125 28.738 0.194 0.000 0.904 210 Q HN 0.450 nan 8.270 nan 0.000 0.420 211 L N 0.337 121.612 121.223 0.086 0.000 2.017 211 L HA -0.189 4.151 4.340 0.000 0.000 0.208 211 L C 2.452 179.333 176.870 0.018 0.000 1.073 211 L CA 0.922 55.741 54.840 -0.036 0.000 0.745 211 L CB -0.322 41.694 42.059 -0.071 0.000 0.894 211 L HN 0.226 nan 8.230 nan 0.000 0.432 212 L N -0.178 121.090 121.223 0.075 0.000 2.081 212 L HA -0.294 4.046 4.340 0.000 0.000 0.212 212 L C 2.315 179.214 176.870 0.049 0.000 1.080 212 L CA 1.218 56.104 54.840 0.077 0.000 0.754 212 L CB -0.727 41.395 42.059 0.105 0.000 0.893 212 L HN 0.435 nan 8.230 nan 0.000 0.433 213 N N -0.494 118.232 118.700 0.044 0.000 2.166 213 N HA -0.170 4.570 4.740 0.000 0.000 0.186 213 N C 1.828 177.352 175.510 0.023 0.000 1.019 213 N CA 0.966 54.038 53.050 0.037 0.000 0.856 213 N CB -0.191 38.318 38.487 0.037 0.000 0.993 213 N HN 0.391 nan 8.380 nan 0.000 0.426 214 Q N 0.482 120.287 119.800 0.009 0.000 2.224 214 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 214 Q C 1.749 177.745 176.000 -0.005 0.000 0.970 214 Q CA 0.613 56.412 55.803 -0.007 0.000 0.865 214 Q CB -0.088 28.629 28.738 -0.035 0.000 0.922 214 Q HN 0.463 nan 8.270 nan 0.000 0.445 215 L N -0.744 120.480 121.223 0.003 0.000 2.607 215 L HA 0.212 4.552 4.340 0.000 0.000 0.228 215 L C 0.949 177.828 176.870 0.016 0.000 1.123 215 L CA 0.260 55.103 54.840 0.005 0.000 0.890 215 L CB -0.132 41.934 42.059 0.010 0.000 1.103 215 L HN 0.242 nan 8.230 nan 0.000 0.468 216 G N 1.255 110.068 108.800 0.023 0.000 2.198 216 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 216 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 216 G C 0.244 175.169 174.900 0.042 0.000 1.025 216 G CA 0.173 45.292 45.100 0.032 0.000 0.769 216 G HN 0.417 nan 8.290 nan 0.000 0.507 217 R N -0.733 119.789 120.500 0.037 0.000 2.828 217 R HA 0.649 4.989 4.340 0.000 0.000 0.264 217 R C 0.410 176.731 176.300 0.036 0.000 1.022 217 R CA -0.635 55.471 56.100 0.010 0.000 1.021 217 R CB 0.922 31.214 30.300 -0.013 0.000 1.163 217 R HN 0.625 nan 8.270 nan 0.000 0.494 218 H N -2.071 117.045 119.070 0.078 0.000 2.544 218 H HA 0.514 5.070 4.556 0.000 0.000 0.342 218 H C 0.371 175.684 175.328 -0.026 0.000 1.185 218 H CA -1.050 55.011 56.048 0.020 0.000 1.264 218 H CB 1.244 31.026 29.762 0.034 0.000 1.607 218 H HN 0.720 nan 8.280 nan 0.000 0.550 219 G N 1.093 109.903 108.800 0.016 0.000 4.222 219 G HA2 0.106 4.066 3.960 0.000 0.000 0.301 219 G HA3 0.106 4.066 3.960 0.000 0.000 0.301 219 G C -0.664 173.896 174.900 -0.566 0.000 1.171 219 G CA -0.596 44.206 45.100 -0.496 0.000 0.937 219 G HN 0.599 nan 8.290 nan 0.000 0.557 220 N N 1.085 119.716 118.700 -0.114 0.000 2.473 220 N HA 0.429 5.169 4.740 0.000 0.000 0.291 220 N C -0.236 175.076 175.510 -0.329 0.000 1.083 220 N CA -0.194 52.576 53.050 -0.467 0.000 0.951 220 N CB 1.735 39.550 38.487 -1.120 0.000 1.164 220 N HN 0.169 nan 8.380 nan 0.000 0.480 221 R N 1.370 121.620 120.500 -0.418 0.000 2.637 221 R HA 0.482 4.822 4.340 0.000 0.000 0.291 221 R C -2.304 173.836 176.300 -0.265 0.000 0.963 221 R CA -1.570 54.352 56.100 -0.296 0.000 0.901 221 R CB 2.079 32.129 30.300 -0.418 0.000 1.160 221 R HN 0.404 nan 8.270 nan 0.000 0.457 222 P HA 0.068 nan 4.420 nan 0.000 0.274 222 P C -0.721 176.611 177.300 0.052 0.000 1.246 222 P CA -0.320 62.777 63.100 -0.006 0.000 0.795 222 P CB 0.710 32.399 31.700 -0.019 0.000 1.006 223 A N 2.603 125.432 122.820 0.016 0.000 2.520 223 A HA 0.333 4.653 4.320 0.000 0.000 0.245 223 A C 0.585 178.178 177.584 0.014 0.000 1.072 223 A CA 0.377 52.405 52.037 -0.014 0.000 0.761 223 A CB -0.697 18.269 19.000 -0.056 0.000 1.004 223 A HN 0.860 nan 8.150 nan 0.000 0.499 224 H N -0.310 118.690 119.070 -0.117 0.000 2.981 224 H HA 0.662 5.218 4.556 0.000 0.000 0.327 224 H C -1.864 173.354 175.328 -0.183 0.000 1.342 224 H CA -1.226 54.713 56.048 -0.181 0.000 1.123 224 H CB 0.938 30.553 29.762 -0.246 0.000 1.851 224 H HN 0.449 nan 8.280 nan 0.000 0.531 225 I N 2.099 122.558 120.570 -0.185 0.000 2.466 225 I HA 0.204 4.374 4.170 0.000 0.000 0.289 225 I C -0.194 175.788 176.117 -0.225 0.000 1.026 225 I CA -0.700 60.489 61.300 -0.186 0.000 1.078 225 I CB 1.855 39.797 38.000 -0.096 0.000 1.249 225 I HN 0.410 nan 8.210 nan 0.000 0.429 226 H N 5.433 124.274 119.070 -0.381 0.000 2.582 226 H HA 0.362 4.918 4.556 0.000 0.000 0.345 226 H C -1.312 173.579 175.328 -0.728 0.000 1.104 226 H CA 0.239 55.800 56.048 -0.812 0.000 1.390 226 H CB 1.298 29.751 29.762 -2.181 0.000 1.461 226 H HN 0.384 nan 8.280 nan 0.000 0.551 227 Y N 1.358 121.422 120.300 -0.393 0.000 2.499 227 Y HA 0.303 4.853 4.550 0.000 0.000 0.347 227 Y C -0.682 175.310 175.900 0.153 0.000 0.987 227 Y CA -0.779 57.294 58.100 -0.045 0.000 1.044 227 Y CB 1.570 40.070 38.460 0.067 0.000 1.245 227 Y HN 0.410 nan 8.280 nan 0.000 0.461 228 F N 1.939 122.142 119.950 0.421 0.000 2.562 228 F HA 0.648 5.175 4.527 -0.000 0.000 0.319 228 F C -1.108 174.822 175.800 0.217 0.000 1.154 228 F CA -1.641 56.543 58.000 0.306 0.000 0.931 228 F CB 1.786 40.948 39.000 0.270 0.000 1.198 228 F HN 0.087 nan 8.300 nan 0.000 0.444 229 V N 3.405 123.529 119.914 0.351 0.000 2.482 229 V HA 0.624 4.744 4.120 0.000 0.000 0.295 229 V C -0.664 175.492 176.094 0.104 0.000 1.026 229 V CA -0.720 61.696 62.300 0.193 0.000 0.856 229 V CB 1.791 33.709 31.823 0.158 0.000 1.001 229 V HN 0.746 nan 8.190 nan 0.000 0.424 230 S N 3.243 118.978 115.700 0.060 0.000 2.570 230 S HA 1.016 5.486 4.470 0.000 0.000 0.286 230 S C -0.564 174.054 174.600 0.030 0.000 1.099 230 S CA -0.245 57.971 58.200 0.027 0.000 0.913 230 S CB 2.617 65.804 63.200 -0.021 0.000 1.085 230 S HN 1.769 nan 8.310 nan 0.000 0.480 231 A N 1.250 124.098 122.820 0.047 0.000 2.597 231 A HA 0.646 4.966 4.320 0.000 0.000 0.292 231 A C -1.633 176.024 177.584 0.121 0.000 1.057 231 A CA -0.921 51.149 52.037 0.056 0.000 0.674 231 A CB 0.453 19.452 19.000 -0.002 0.000 1.278 231 A HN 0.741 nan 8.150 nan 0.000 0.416 232 D N 0.386 120.854 120.400 0.114 0.000 2.419 232 D HA 0.402 5.042 4.640 0.000 0.000 0.236 232 D C 1.506 177.919 176.300 0.188 0.000 1.165 232 D CA 2.076 56.144 54.000 0.113 0.000 0.882 232 D CB 0.431 41.277 40.800 0.077 0.000 1.201 232 D HN 1.680 nan 8.370 nan 0.000 0.443 233 G N 0.546 109.384 108.800 0.064 0.000 2.196 233 G HA2 -0.285 3.675 3.960 0.000 0.000 0.268 233 G HA3 -0.285 3.675 3.960 0.000 0.000 0.268 233 G C 0.102 174.836 174.900 -0.276 0.000 0.975 233 G CA 0.907 45.961 45.100 -0.077 0.000 0.648 233 G HN 0.663 nan 8.290 nan 0.000 0.538 234 H N -1.057 118.022 119.070 0.016 0.000 2.834 234 H HA 0.727 5.283 4.556 0.000 0.000 0.369 234 H C 0.515 175.851 175.328 0.013 0.000 1.174 234 H CA -0.924 55.136 56.048 0.020 0.000 1.165 234 H CB 0.883 30.663 29.762 0.030 0.000 1.820 234 H HN 0.246 nan 8.280 nan 0.000 0.558 235 R N 0.894 121.477 120.500 0.138 0.000 2.531 235 R HA 0.212 4.552 4.340 0.000 0.000 0.273 235 R C -0.131 176.218 176.300 0.081 0.000 1.070 235 R CA -0.729 55.417 56.100 0.077 0.000 1.112 235 R CB 1.010 31.345 30.300 0.058 0.000 1.049 235 R HN 0.450 nan 8.270 nan 0.000 0.508 236 K N 2.473 122.895 120.400 0.036 0.000 2.368 236 K HA 0.104 4.424 4.320 0.000 0.000 0.282 236 K C -0.578 176.065 176.600 0.072 0.000 1.035 236 K CA -0.085 56.211 56.287 0.016 0.000 0.973 236 K CB 0.507 32.956 32.500 -0.085 0.000 0.957 236 K HN 0.407 nan 8.250 nan 0.000 0.474 237 L N 4.268 125.566 121.223 0.125 0.000 2.282 237 L HA 0.315 4.655 4.340 0.000 0.000 0.288 237 L C -0.920 176.136 176.870 0.310 0.000 1.033 237 L CA -0.333 54.614 54.840 0.179 0.000 0.807 237 L CB 1.706 43.858 42.059 0.156 0.000 1.209 237 L HN 0.706 nan 8.230 nan 0.000 0.423 238 T N 3.108 117.846 114.554 0.308 0.000 2.770 238 T HA 0.509 4.859 4.350 0.000 0.000 0.283 238 T C -0.249 174.596 174.700 0.242 0.000 0.988 238 T CA -0.209 62.129 62.100 0.396 0.000 0.957 238 T CB 1.576 70.697 68.868 0.422 0.000 0.930 238 T HN 0.722 nan 8.240 nan 0.000 0.443 239 T N 2.080 116.760 114.554 0.211 0.000 2.648 239 T HA 0.677 5.027 4.350 0.000 0.000 0.304 239 T C -2.089 172.660 174.700 0.081 0.000 1.312 239 T CA -0.633 61.546 62.100 0.132 0.000 1.023 239 T CB 1.763 70.711 68.868 0.133 0.000 1.612 239 T HN 0.801 nan 8.240 nan 0.000 0.487 240 Q N 0.566 120.361 119.800 -0.009 0.000 2.687 240 Q HA 0.690 5.030 4.340 0.000 0.000 0.295 240 Q C -1.712 174.156 176.000 -0.220 0.000 0.920 240 Q CA -1.070 54.688 55.803 -0.075 0.000 0.766 240 Q CB 1.420 30.037 28.738 -0.201 0.000 1.467 240 Q HN 0.851 nan 8.270 nan 0.000 0.415 241 I N -0.852 119.568 120.570 -0.250 0.000 2.608 241 I HA 0.626 4.796 4.170 0.000 0.000 0.295 241 I C -1.491 174.494 176.117 -0.221 0.000 1.049 241 I CA -1.058 60.003 61.300 -0.399 0.000 1.063 241 I CB 2.208 39.801 38.000 -0.679 0.000 1.248 241 I HN 0.579 nan 8.210 nan 0.000 0.424 242 N N 3.434 122.004 118.700 -0.217 0.000 2.430 242 N HA 0.471 5.211 4.740 0.000 0.000 0.292 242 N C -0.803 174.620 175.510 -0.145 0.000 1.051 242 N CA -0.604 52.353 53.050 -0.156 0.000 0.917 242 N CB 2.298 40.664 38.487 -0.201 0.000 1.164 242 N HN 0.443 nan 8.380 nan 0.000 0.484 243 V N 1.783 121.632 119.914 -0.108 0.000 2.470 243 V HA 0.324 4.444 4.120 0.000 0.000 0.276 243 V C 0.677 176.720 176.094 -0.085 0.000 1.040 243 V CA -0.766 61.479 62.300 -0.091 0.000 1.008 243 V CB 0.230 32.007 31.823 -0.076 0.000 0.990 243 V HN 0.818 nan 8.190 nan 0.000 0.477 244 A N 4.392 127.170 122.820 -0.070 0.000 2.531 244 A HA 0.498 4.818 4.320 0.000 0.000 0.236 244 A C 1.565 179.125 177.584 -0.039 0.000 1.062 244 A CA 0.633 52.640 52.037 -0.049 0.000 0.760 244 A CB -0.293 18.692 19.000 -0.025 0.000 0.995 244 A HN 2.129 nan 8.150 nan 0.000 0.501 245 G N 0.879 109.665 108.800 -0.023 0.000 2.195 245 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 245 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 245 G C 0.177 175.057 174.900 -0.033 0.000 0.984 245 G CA 0.375 45.462 45.100 -0.022 0.000 0.633 245 G HN 1.070 nan 8.290 nan 0.000 0.525 246 D N 1.178 121.552 120.400 -0.043 0.000 2.424 246 D HA 0.257 4.897 4.640 0.000 0.000 0.244 246 D C -0.539 175.731 176.300 -0.051 0.000 1.134 246 D CA -1.010 52.971 54.000 -0.033 0.000 0.881 246 D CB 1.276 42.061 40.800 -0.025 0.000 1.191 246 D HN 0.106 nan 8.370 nan 0.000 0.445 247 P HA -0.106 nan 4.420 nan 0.000 0.219 247 P C 0.063 177.101 177.300 -0.437 0.000 1.146 247 P CA 1.151 64.094 63.100 -0.262 0.000 0.808 247 P CB 0.043 31.543 31.700 -0.334 0.000 0.779 248 Y N -2.347 117.901 120.300 -0.087 0.000 2.607 248 Y HA 0.149 4.699 4.550 0.000 0.000 0.266 248 Y C 1.982 177.817 175.900 -0.108 0.000 1.178 248 Y CA 0.155 58.203 58.100 -0.087 0.000 1.226 248 Y CB -0.967 37.416 38.460 -0.129 0.000 1.144 248 Y HN -0.158 nan 8.280 nan 0.000 0.528 249 T N -0.607 113.905 114.554 -0.070 0.000 2.653 249 T HA -0.276 4.074 4.350 0.000 0.000 0.268 249 T C 0.710 175.139 174.700 -0.451 0.000 1.035 249 T CA 2.008 63.929 62.100 -0.298 0.000 1.154 249 T CB -0.391 68.225 68.868 -0.421 0.000 0.862 249 T HN 0.407 nan 8.240 nan 0.000 0.441 250 Y N 0.168 120.462 120.300 -0.009 0.000 2.658 250 Y HA 0.393 4.943 4.550 0.000 0.000 0.276 250 Y C 0.655 176.572 175.900 0.028 0.000 1.167 250 Y CA -0.723 57.377 58.100 -0.001 0.000 1.230 250 Y CB 0.413 38.868 38.460 -0.010 0.000 1.144 250 Y HN 0.101 nan 8.280 nan 0.000 0.529 251 D N -0.009 120.476 120.400 0.143 0.000 2.908 251 D HA 0.031 4.671 4.640 0.000 0.000 0.361 251 D C -1.017 175.428 176.300 0.243 0.000 1.416 251 D CA -0.227 53.895 54.000 0.203 0.000 0.796 251 D CB -0.026 40.922 40.800 0.247 0.000 1.185 251 D HN 0.052 nan 8.370 nan 0.000 0.451 252 D N -0.113 120.315 120.400 0.047 0.000 2.417 252 D HA -0.057 4.583 4.640 0.000 0.000 0.250 252 D C 1.195 177.336 176.300 -0.264 0.000 1.166 252 D CA -0.290 53.688 54.000 -0.037 0.000 0.881 252 D CB 0.328 41.042 40.800 -0.144 0.000 1.164 252 D HN 0.217 nan 8.370 nan 0.000 0.467 253 F N 3.658 123.424 119.950 -0.306 0.000 2.408 253 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 253 F C 1.368 176.795 175.800 -0.621 0.000 1.090 253 F CA 1.062 58.750 58.000 -0.519 0.000 1.427 253 F CB -0.120 38.720 39.000 -0.266 0.000 1.070 253 F HN 0.314 nan 8.300 nan 0.000 0.549 254 A N -1.257 121.101 122.820 -0.770 0.000 2.348 254 A HA 0.197 4.517 4.320 0.000 0.000 0.224 254 A C 0.219 177.633 177.584 -0.284 0.000 1.227 254 A CA -0.052 51.608 52.037 -0.627 0.000 0.885 254 A CB -1.149 17.685 19.000 -0.277 0.000 0.933 254 A HN 0.509 nan 8.150 nan 0.000 0.506 255 Y N -2.539 117.627 120.300 -0.223 0.000 3.491 255 Y HA -0.347 4.203 4.550 0.000 0.000 0.215 255 Y C 1.568 177.250 175.900 -0.362 0.000 1.219 255 Y CA 0.270 58.207 58.100 -0.272 0.000 1.485 255 Y CB -2.226 36.054 38.460 -0.299 0.000 1.450 255 Y HN 0.387 nan 8.280 nan 0.000 0.603 256 A N -1.603 121.119 122.820 -0.163 0.000 2.081 256 A HA 0.093 4.413 4.320 0.000 0.000 0.214 256 A C 1.294 178.796 177.584 -0.136 0.000 1.158 256 A CA 0.771 52.730 52.037 -0.131 0.000 0.724 256 A CB -0.053 18.865 19.000 -0.136 0.000 0.826 256 A HN 0.361 nan 8.150 nan 0.000 0.463 257 T N 1.675 116.133 114.554 -0.160 0.000 2.940 257 T HA 0.370 4.720 4.350 0.000 0.000 0.309 257 T C 0.086 174.744 174.700 -0.071 0.000 1.056 257 T CA 0.446 62.456 62.100 -0.149 0.000 1.137 257 T CB 0.276 69.016 68.868 -0.214 0.000 0.976 257 T HN 0.429 nan 8.240 nan 0.000 0.547 258 R N 1.410 121.884 120.500 -0.042 0.000 2.668 258 R HA 0.260 4.600 4.340 0.000 0.000 0.272 258 R C -0.753 175.578 176.300 0.052 0.000 1.019 258 R CA -0.920 55.199 56.100 0.032 0.000 0.894 258 R CB 2.087 32.417 30.300 0.050 0.000 1.228 258 R HN 0.648 nan 8.270 nan 0.000 0.460 259 E N 0.229 120.486 120.200 0.095 0.000 2.384 259 E HA 0.157 4.507 4.350 0.000 0.000 0.266 259 E C 0.712 177.361 176.600 0.082 0.000 1.012 259 E CA 1.066 57.528 56.400 0.103 0.000 0.901 259 E CB 0.648 30.407 29.700 0.097 0.000 0.967 259 E HN 0.885 nan 8.360 nan 0.000 0.435 260 G N 2.583 111.433 108.800 0.084 0.000 2.213 260 G HA2 -0.266 3.694 3.960 0.000 0.000 0.226 260 G HA3 -0.266 3.694 3.960 0.000 0.000 0.226 260 G C 0.646 175.628 174.900 0.137 0.000 0.992 260 G CA 0.023 45.188 45.100 0.108 0.000 0.632 260 G HN 0.500 nan 8.290 nan 0.000 0.511 261 L N 0.632 121.881 121.223 0.043 0.000 2.731 261 L HA 0.334 4.675 4.340 0.000 0.000 0.240 261 L C 0.706 177.471 176.870 -0.175 0.000 1.120 261 L CA -0.016 54.776 54.840 -0.079 0.000 0.913 261 L CB 0.998 43.005 42.059 -0.087 0.000 1.213 261 L HN 0.082 nan 8.230 nan 0.000 0.515 262 V N 1.808 121.665 119.914 -0.094 0.000 2.389 262 V HA 0.209 4.329 4.120 0.000 0.000 0.264 262 V C 0.188 176.238 176.094 -0.072 0.000 1.049 262 V CA -0.252 61.980 62.300 -0.113 0.000 0.932 262 V CB 1.451 33.224 31.823 -0.083 0.000 1.011 262 V HN -0.122 nan 8.190 nan 0.000 0.475 263 V N 4.128 123.976 119.914 -0.110 0.000 2.667 263 V HA 0.436 4.556 4.120 0.000 0.000 0.308 263 V C -0.179 175.889 176.094 -0.042 0.000 1.048 263 V CA -0.929 61.333 62.300 -0.062 0.000 0.928 263 V CB 2.139 33.899 31.823 -0.105 0.000 1.004 263 V HN 0.753 nan 8.190 nan 0.000 0.444 264 D N 3.063 123.455 120.400 -0.014 0.000 2.277 264 D HA 0.433 5.073 4.640 0.000 0.000 0.249 264 D C 0.032 176.319 176.300 -0.022 0.000 1.134 264 D CA 0.049 54.037 54.000 -0.019 0.000 0.863 264 D CB 1.999 42.793 40.800 -0.010 0.000 1.143 264 D HN 0.701 nan 8.370 nan 0.000 0.458 265 A N 3.199 126.000 122.820 -0.032 0.000 2.506 265 A HA 0.319 4.639 4.320 0.000 0.000 0.320 265 A C 0.241 177.787 177.584 -0.064 0.000 1.424 265 A CA -0.645 51.376 52.037 -0.027 0.000 1.044 265 A CB 0.090 19.083 19.000 -0.012 0.000 1.140 265 A HN 0.388 nan 8.150 nan 0.000 0.538 266 V N 3.949 123.804 119.914 -0.098 0.000 2.479 266 V HA 0.061 4.181 4.120 0.000 0.000 0.281 266 V C 0.383 176.249 176.094 -0.380 0.000 1.031 266 V CA -0.093 62.073 62.300 -0.223 0.000 1.038 266 V CB 0.463 32.137 31.823 -0.249 0.000 0.981 266 V HN 0.776 nan 8.190 nan 0.000 0.478 267 E N 4.332 124.326 120.200 -0.343 0.000 2.259 267 E HA 0.344 4.694 4.350 0.000 0.000 0.281 267 E C -0.534 175.762 176.600 -0.507 0.000 1.027 267 E CA -0.292 55.917 56.400 -0.318 0.000 0.838 267 E CB 0.895 30.506 29.700 -0.149 0.000 1.066 267 E HN 0.580 nan 8.360 nan 0.000 0.401 268 H N 1.056 119.904 119.070 -0.370 0.000 2.538 268 H HA 0.280 4.836 4.556 0.000 0.000 0.353 268 H C 0.692 175.855 175.328 -0.277 0.000 1.109 268 H CA -0.249 55.547 56.048 -0.420 0.000 1.192 268 H CB 1.728 30.979 29.762 -0.852 0.000 1.555 268 H HN 0.527 nan 8.280 nan 0.000 0.518 269 T N -1.880 112.675 114.554 0.001 0.000 3.028 269 T HA 0.006 4.356 4.350 0.000 0.000 0.262 269 T C 0.294 175.023 174.700 0.049 0.000 0.916 269 T CA -0.400 61.717 62.100 0.029 0.000 0.873 269 T CB -0.022 68.857 68.868 0.019 0.000 1.232 269 T HN 0.537 nan 8.240 nan 0.000 0.529 270 D N 2.462 122.892 120.400 0.051 0.000 2.382 270 D HA 0.275 4.915 4.640 0.000 0.000 0.245 270 D C -1.626 174.710 176.300 0.059 0.000 1.120 270 D CA -1.572 52.456 54.000 0.048 0.000 0.890 270 D CB 1.043 41.868 40.800 0.042 0.000 1.201 270 D HN -0.068 nan 8.370 nan 0.000 0.433 271 P HA -0.213 nan 4.420 nan 0.000 0.216 271 P C 1.071 178.398 177.300 0.045 0.000 1.153 271 P CA 1.175 64.304 63.100 0.049 0.000 0.858 271 P CB 0.124 31.844 31.700 0.034 0.000 0.789 272 E N -0.519 119.701 120.200 0.033 0.000 2.077 272 E HA -0.165 4.185 4.350 0.000 0.000 0.193 272 E C 2.099 178.714 176.600 0.026 0.000 0.989 272 E CA 1.607 58.019 56.400 0.020 0.000 0.800 272 E CB -1.017 28.690 29.700 0.011 0.000 0.746 272 E HN 0.197 nan 8.360 nan 0.000 0.452 273 A N 1.255 124.097 122.820 0.037 0.000 1.898 273 A HA -0.121 4.199 4.320 0.000 0.000 0.216 273 A C 2.354 180.062 177.584 0.206 0.000 1.181 273 A CA 1.011 53.081 52.037 0.055 0.000 0.620 273 A CB -0.621 18.341 19.000 -0.065 0.000 0.819 273 A HN 0.158 nan 8.150 nan 0.000 0.442 274 I N -0.460 120.247 120.570 0.228 0.000 2.179 274 I HA -0.290 3.880 4.170 0.000 0.000 0.242 274 I C 2.463 178.614 176.117 0.057 0.000 1.088 274 I CA 1.706 63.143 61.300 0.229 0.000 1.357 274 I CB -0.317 37.792 38.000 0.182 0.000 1.051 274 I HN 0.320 nan 8.210 nan 0.000 0.409 275 K N 0.924 121.344 120.400 0.033 0.000 2.057 275 K HA -0.076 4.244 4.320 0.000 0.000 0.206 275 K C 2.320 178.896 176.600 -0.041 0.000 1.050 275 K CA 1.325 57.607 56.287 -0.008 0.000 0.935 275 K CB -0.284 32.215 32.500 -0.002 0.000 0.715 275 K HN 0.268 nan 8.250 nan 0.000 0.439 276 A N 2.392 125.191 122.820 -0.035 0.000 1.892 276 A HA -0.185 4.135 4.320 0.000 0.000 0.218 276 A C 1.550 179.066 177.584 -0.114 0.000 1.188 276 A CA 1.685 53.685 52.037 -0.061 0.000 0.631 276 A CB -0.442 18.531 19.000 -0.045 0.000 0.822 276 A HN 0.278 nan 8.150 nan 0.000 0.447 277 N N 1.171 119.774 118.700 -0.162 0.000 2.362 277 N HA 0.014 4.754 4.740 0.000 0.000 0.211 277 N C -0.716 174.633 175.510 -0.269 0.000 1.170 277 N CA 0.775 53.654 53.050 -0.284 0.000 0.828 277 N CB -0.156 37.999 38.487 -0.553 0.000 1.034 277 N HN 0.625 nan 8.380 nan 0.000 0.475 278 D N -0.517 119.781 120.400 -0.170 0.000 2.733 278 D HA -0.186 4.454 4.640 0.000 0.000 0.228 278 D C 0.465 176.687 176.300 -0.129 0.000 1.182 278 D CA 0.310 54.234 54.000 -0.126 0.000 0.620 278 D CB -1.740 38.992 40.800 -0.113 0.000 1.027 278 D HN 0.137 nan 8.370 nan 0.000 0.415 279 V N -0.705 119.110 119.914 -0.165 0.000 3.403 279 V HA 0.201 4.321 4.120 0.000 0.000 0.305 279 V C 0.914 176.986 176.094 -0.036 0.000 1.060 279 V CA 0.050 62.269 62.300 -0.135 0.000 1.053 279 V CB 1.643 33.312 31.823 -0.256 0.000 1.198 279 V HN 0.023 nan 8.190 nan 0.000 0.447 280 E N 1.296 121.498 120.200 0.003 0.000 2.501 280 E HA 0.515 4.865 4.350 0.000 0.000 0.201 280 E C 0.225 176.859 176.600 0.057 0.000 1.016 280 E CA 0.746 57.162 56.400 0.026 0.000 0.920 280 E CB 0.721 30.435 29.700 0.022 0.000 1.023 280 E HN 1.045 nan 8.360 nan 0.000 0.474 281 G N 0.554 109.411 108.800 0.096 0.000 2.341 281 G HA2 0.218 4.178 3.960 0.000 0.000 0.299 281 G HA3 0.218 4.178 3.960 0.000 0.000 0.299 281 G C -2.909 172.111 174.900 0.200 0.000 1.274 281 G CA -1.035 44.139 45.100 0.122 0.000 0.853 281 G HN -0.166 nan 8.290 nan 0.000 0.493 282 P HA 0.374 nan 4.420 nan 0.000 0.265 282 P C -1.061 176.358 177.300 0.197 0.000 1.193 282 P CA 0.455 63.660 63.100 0.175 0.000 0.765 282 P CB 0.311 32.100 31.700 0.147 0.000 0.823 283 F N 0.424 120.398 119.950 0.040 0.000 2.650 283 F HA 0.826 5.353 4.527 0.000 0.000 0.320 283 F C -1.409 174.401 175.800 0.016 0.000 1.091 283 F CA -1.741 56.180 58.000 -0.132 0.000 0.962 283 F CB 0.933 39.893 39.000 -0.067 0.000 1.363 283 F HN 0.418 nan 8.300 nan 0.000 0.482 284 A N 0.856 123.692 122.820 0.027 0.000 2.325 284 A HA 0.673 4.994 4.320 0.000 0.000 0.333 284 A C -1.117 176.616 177.584 0.247 0.000 1.155 284 A CA -0.581 51.492 52.037 0.060 0.000 0.814 284 A CB 1.295 20.388 19.000 0.155 0.000 1.206 284 A HN 0.920 nan 8.150 nan 0.000 0.482 285 E N 1.816 122.113 120.200 0.161 0.000 2.234 285 E HA 0.644 4.994 4.350 0.000 0.000 0.266 285 E C -1.518 175.153 176.600 0.118 0.000 0.877 285 E CA -0.442 56.123 56.400 0.274 0.000 0.758 285 E CB 1.238 31.220 29.700 0.470 0.000 1.170 285 E HN 0.685 nan 8.360 nan 0.000 0.415 286 M N 3.341 122.987 119.600 0.077 0.000 2.395 286 M HA 0.408 4.888 4.480 0.000 0.000 0.307 286 M C -1.224 175.006 176.300 -0.116 0.000 1.091 286 M CA -1.088 54.218 55.300 0.010 0.000 0.919 286 M CB 2.298 34.917 32.600 0.033 0.000 1.662 286 M HN 0.228 nan 8.290 nan 0.000 0.440 287 V N 3.119 122.971 119.914 -0.103 0.000 2.495 287 V HA 0.585 4.705 4.120 0.000 0.000 0.298 287 V C -1.364 174.800 176.094 0.117 0.000 1.031 287 V CA -0.545 61.636 62.300 -0.198 0.000 0.871 287 V CB 1.817 33.550 31.823 -0.150 0.000 0.988 287 V HN 0.702 nan 8.190 nan 0.000 0.432 288 F N 3.623 123.554 119.950 -0.031 0.000 2.730 288 F HA 0.523 5.050 4.527 0.000 0.000 0.335 288 F C -0.614 175.265 175.800 0.132 0.000 1.212 288 F CA -0.850 57.180 58.000 0.050 0.000 1.016 288 F CB 1.420 40.447 39.000 0.044 0.000 1.290 288 F HN 0.508 nan 8.300 nan 0.000 0.495 289 D N 5.843 126.028 120.400 -0.359 0.000 2.193 289 D HA 0.561 5.201 4.640 0.000 0.000 0.249 289 D C -0.918 175.085 176.300 -0.495 0.000 1.034 289 D CA -0.115 53.766 54.000 -0.199 0.000 0.902 289 D CB 2.452 43.340 40.800 0.146 0.000 1.182 289 D HN 0.318 nan 8.370 nan 0.000 0.436 290 L N 1.252 122.362 121.223 -0.188 0.000 2.386 290 L HA 0.383 4.723 4.340 0.000 0.000 0.271 290 L C 0.066 176.972 176.870 0.060 0.000 0.993 290 L CA -0.594 54.139 54.840 -0.179 0.000 0.819 290 L CB 1.827 43.794 42.059 -0.154 0.000 1.294 290 L HN 0.114 nan 8.230 nan 0.000 0.414 291 K N 3.010 123.441 120.400 0.053 0.000 2.274 291 K HA 0.726 5.046 4.320 0.000 0.000 0.262 291 K C -1.164 175.476 176.600 0.067 0.000 0.961 291 K CA -0.509 55.844 56.287 0.111 0.000 0.833 291 K CB 1.065 33.597 32.500 0.054 0.000 1.102 291 K HN 0.525 nan 8.250 nan 0.000 0.436 292 L N 2.165 123.427 121.223 0.065 0.000 2.387 292 L HA 0.484 4.824 4.340 0.000 0.000 0.266 292 L C 0.535 177.516 176.870 0.186 0.000 1.059 292 L CA -0.941 53.951 54.840 0.087 0.000 0.801 292 L CB 1.635 43.685 42.059 -0.014 0.000 1.223 292 L HN 0.752 nan 8.230 nan 0.000 0.456 293 T N -1.736 112.937 114.554 0.198 0.000 2.945 293 T HA 0.466 4.816 4.350 0.000 0.000 0.286 293 T C -0.264 174.538 174.700 0.170 0.000 1.025 293 T CA -0.921 61.279 62.100 0.166 0.000 1.039 293 T CB 1.992 70.913 68.868 0.089 0.000 1.068 293 T HN 0.524 nan 8.240 nan 0.000 0.497 294 R N 1.127 121.646 120.500 0.033 0.000 2.490 294 R HA 0.470 4.810 4.340 0.000 0.000 0.278 294 R C 0.071 176.324 176.300 -0.078 0.000 1.069 294 R CA -0.724 55.289 56.100 -0.145 0.000 1.080 294 R CB 0.294 30.504 30.300 -0.149 0.000 1.030 294 R HN 0.666 nan 8.270 nan 0.000 0.491 295 L N 2.656 123.815 121.223 -0.106 0.000 2.516 295 L HA 0.004 4.344 4.340 0.000 0.000 0.288 295 L C -0.219 176.627 176.870 -0.041 0.000 1.246 295 L CA -0.020 54.789 54.840 -0.052 0.000 0.844 295 L CB 0.491 42.518 42.059 -0.054 0.000 1.106 295 L HN 0.373 nan 8.230 nan 0.000 0.509 296 V N 2.163 122.063 119.914 -0.023 0.000 2.318 296 V HA 0.104 4.224 4.120 0.000 0.000 0.271 296 V C -0.142 175.941 176.094 -0.018 0.000 1.030 296 V CA -0.367 61.922 62.300 -0.018 0.000 0.844 296 V CB 0.704 32.520 31.823 -0.011 0.000 1.015 296 V HN 0.826 nan 8.190 nan 0.000 0.460 297 D N 4.822 125.209 120.400 -0.020 0.000 2.697 297 D HA -0.197 4.443 4.640 0.000 0.000 0.238 297 D C 1.359 177.648 176.300 -0.018 0.000 1.152 297 D CA 1.482 55.472 54.000 -0.018 0.000 0.666 297 D CB -0.869 39.923 40.800 -0.013 0.000 1.037 297 D HN 1.289 nan 8.370 nan 0.000 0.423 298 G N -1.827 106.959 108.800 -0.023 0.000 2.189 298 G HA2 -0.238 3.722 3.960 0.000 0.000 0.267 298 G HA3 -0.238 3.722 3.960 0.000 0.000 0.267 298 G C 0.440 175.329 174.900 -0.018 0.000 0.975 298 G CA 1.061 46.149 45.100 -0.021 0.000 0.644 298 G HN 1.310 nan 8.290 nan 0.000 0.537 299 V N -3.403 116.501 119.914 -0.017 0.000 2.876 299 V HA 0.782 4.902 4.120 0.000 0.000 0.312 299 V C -0.563 175.524 176.094 -0.011 0.000 1.085 299 V CA -1.198 61.094 62.300 -0.013 0.000 0.945 299 V CB 2.324 34.141 31.823 -0.011 0.000 1.017 299 V HN 0.084 nan 8.190 nan 0.000 0.428 300 D N 2.746 123.141 120.400 -0.009 0.000 2.422 300 D HA 0.158 4.798 4.640 0.000 0.000 0.227 300 D C 1.168 177.465 176.300 -0.005 0.000 1.190 300 D CA 0.311 54.308 54.000 -0.004 0.000 0.905 300 D CB 0.472 41.268 40.800 -0.006 0.000 1.034 300 D HN 0.909 nan 8.370 nan 0.000 0.507 301 N N 2.001 120.699 118.700 -0.003 0.000 2.571 301 N HA -0.191 4.549 4.740 0.000 0.000 0.189 301 N C 0.655 176.165 175.510 -0.002 0.000 1.154 301 N CA 0.234 53.281 53.050 -0.004 0.000 0.907 301 N CB 0.175 38.659 38.487 -0.005 0.000 0.977 301 N HN 0.224 nan 8.380 nan 0.000 0.449 302 Q N -0.222 119.579 119.800 0.003 0.000 2.093 302 Q HA 0.182 4.522 4.340 0.000 0.000 0.217 302 Q C -0.156 175.851 176.000 0.011 0.000 0.785 302 Q CA -0.489 55.319 55.803 0.008 0.000 1.038 302 Q CB -0.061 28.687 28.738 0.016 0.000 1.190 302 Q HN 0.241 nan 8.270 nan 0.000 0.468 303 V N -0.713 119.200 119.914 -0.001 0.000 2.637 303 V HA 0.525 4.645 4.120 0.000 0.000 0.296 303 V C 0.216 176.305 176.094 -0.008 0.000 1.046 303 V CA -0.900 61.391 62.300 -0.016 0.000 1.066 303 V CB 1.129 32.927 31.823 -0.042 0.000 0.968 303 V HN 0.062 nan 8.190 nan 0.000 0.483 304 V N 3.960 123.874 119.914 -0.000 0.000 2.435 304 V HA 0.400 4.520 4.120 0.000 0.000 0.290 304 V C -0.127 175.969 176.094 0.004 0.000 1.030 304 V CA -0.268 62.041 62.300 0.015 0.000 0.881 304 V CB 1.508 33.361 31.823 0.050 0.000 0.983 304 V HN 1.053 nan 8.190 nan 0.000 0.445 305 D N 5.823 126.226 120.400 0.006 0.000 2.454 305 D HA 0.401 5.041 4.640 0.000 0.000 0.225 305 D C -0.155 176.158 176.300 0.021 0.000 1.081 305 D CA -0.452 53.552 54.000 0.006 0.000 0.864 305 D CB 0.709 41.509 40.800 0.000 0.000 1.040 305 D HN 0.721 nan 8.370 nan 0.000 0.517 306 R N 1.838 122.360 120.500 0.036 0.000 2.837 306 R HA 0.716 5.056 4.340 0.000 0.000 0.271 306 R C -2.860 173.471 176.300 0.052 0.000 0.993 306 R CA -1.939 54.187 56.100 0.043 0.000 0.931 306 R CB 0.446 30.779 30.300 0.054 0.000 1.206 306 R HN 0.007 nan 8.270 nan 0.000 0.474 307 P HA 0.145 nan 4.420 nan 0.000 0.266 307 P C -1.162 176.179 177.300 0.068 0.000 1.215 307 P CA -0.132 62.996 63.100 0.046 0.000 0.763 307 P CB 0.518 32.238 31.700 0.032 0.000 0.806 308 R N 2.210 122.759 120.500 0.083 0.000 2.686 308 R HA 0.483 4.823 4.340 0.000 0.000 0.286 308 R C -0.469 175.858 176.300 0.045 0.000 0.969 308 R CA -1.032 55.134 56.100 0.110 0.000 0.898 308 R CB 1.676 32.127 30.300 0.252 0.000 1.183 308 R HN 0.424 nan 8.270 nan 0.000 0.456 309 L N 1.976 123.207 121.223 0.013 0.000 2.456 309 L HA 0.425 4.765 4.340 0.000 0.000 0.272 309 L C -0.618 176.173 176.870 -0.132 0.000 1.189 309 L CA 0.116 54.924 54.840 -0.053 0.000 0.846 309 L CB 0.644 42.666 42.059 -0.061 0.000 1.111 309 L HN 0.809 nan 8.230 nan 0.000 0.475 310 A N 5.362 128.121 122.820 -0.103 0.000 2.356 310 A HA 0.724 5.044 4.320 0.000 0.000 0.310 310 A C -0.930 176.616 177.584 -0.064 0.000 1.075 310 A CA -0.486 51.504 52.037 -0.078 0.000 0.746 310 A CB 1.703 20.689 19.000 -0.023 0.000 1.221 310 A HN 0.523 nan 8.150 nan 0.000 0.443 311 V N 0.000 119.914 119.914 0.000 0.000 2.409 311 V HA 0.000 4.120 4.120 0.000 0.000 0.244 311 V CA 0.000 62.338 62.300 0.063 0.000 1.235 311 V CB 0.000 31.752 31.823 -0.118 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556