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 2ho1_1_A DATA FIRST_RESID 31 DATA SEQUENCE KGRDEARDAY IQLGLGYLQR GNTEQAKVPL RKALEIDPSS ADAHAALAVV DATA SEQUENCE FQTEXEPKLA DEEYRKALAS DSRNARVLNN YGGFLYEQKR YEEAYQRLLE DATA SEQUENCE ASQDTLYPER SRVFENLGLV SLQXKKPAQA KEYFEKSLRL NRNQPSVALE DATA SEQUENCE XADLLYKERE YVPARQYYDL FAQGGGQNAR SLLLGIRLAK VFEDRDTAAS DATA SEQUENCE YGLQLKRLYP GSLEYQEFQA EK 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.598 176.600 -0.003 0.000 0.988 31 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 31 K CB 0.000 32.500 32.500 0.001 0.000 1.064 32 G N 0.204 109.001 108.800 -0.005 0.000 2.796 32 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.198 32 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.198 32 G C 1.271 176.170 174.900 -0.001 0.000 1.062 32 G CA 0.334 45.430 45.100 -0.006 0.000 0.752 32 G HN 0.441 nan 8.290 nan 0.000 0.487 33 R N 1.040 121.544 120.500 0.006 0.000 2.127 33 R HA 0.236 4.575 4.340 -0.000 0.000 0.217 33 R C 1.955 178.265 176.300 0.017 0.000 1.074 33 R CA 2.037 58.147 56.100 0.016 0.000 0.991 33 R CB -1.064 29.245 30.300 0.016 0.000 0.895 33 R HN 0.452 nan 8.270 nan 0.000 0.450 34 D N -0.029 120.376 120.400 0.007 0.000 2.277 34 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 34 D C 1.588 177.885 176.300 -0.005 0.000 0.962 34 D CA 1.115 55.118 54.000 0.005 0.000 0.865 34 D CB 0.037 40.838 40.800 0.001 0.000 0.939 34 D HN 0.703 nan 8.370 nan 0.000 0.510 35 E N 0.841 121.032 120.200 -0.015 0.000 2.046 35 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 35 E C 2.054 178.616 176.600 -0.063 0.000 0.982 35 E CA 0.787 57.165 56.400 -0.036 0.000 0.800 35 E CB 0.135 29.814 29.700 -0.037 0.000 0.756 35 E HN 0.127 nan 8.360 nan 0.000 0.449 36 A N 1.560 124.348 122.820 -0.054 0.000 1.898 36 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 36 A C 2.178 179.743 177.584 -0.033 0.000 1.181 36 A CA 1.445 53.416 52.037 -0.109 0.000 0.620 36 A CB -0.557 18.439 19.000 -0.007 0.000 0.819 36 A HN 0.198 nan 8.150 nan 0.000 0.442 37 R N -0.180 120.365 120.500 0.075 0.000 2.094 37 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 37 R C 1.442 177.781 176.300 0.064 0.000 1.137 37 R CA 2.205 58.376 56.100 0.118 0.000 0.943 37 R CB -0.525 29.809 30.300 0.057 0.000 0.850 37 R HN 0.422 nan 8.270 nan 0.000 0.433 38 D N 0.203 120.607 120.400 0.006 0.000 2.144 38 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 38 D C 1.757 178.035 176.300 -0.037 0.000 0.984 38 D CA 1.549 55.542 54.000 -0.012 0.000 0.834 38 D CB -0.300 40.486 40.800 -0.022 0.000 0.955 38 D HN 0.426 nan 8.370 nan 0.000 0.465 39 A N 0.105 122.866 122.820 -0.100 0.000 1.858 39 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 39 A C 2.039 179.535 177.584 -0.147 0.000 1.190 39 A CA 1.189 53.123 52.037 -0.172 0.000 0.617 39 A CB -1.119 17.703 19.000 -0.298 0.000 0.827 39 A HN 0.208 nan 8.150 nan 0.000 0.443 40 Y N -0.044 120.238 120.300 -0.030 0.000 2.165 40 Y HA -0.154 4.395 4.550 -0.000 0.000 0.286 40 Y C 2.226 178.106 175.900 -0.033 0.000 1.155 40 Y CA 1.078 59.162 58.100 -0.026 0.000 1.164 40 Y CB -0.576 37.869 38.460 -0.025 0.000 0.978 40 Y HN 0.241 nan 8.280 nan 0.000 0.513 41 I N -0.557 120.082 120.570 0.114 0.000 2.286 41 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 41 I C 2.289 178.415 176.117 0.015 0.000 1.115 41 I CA 1.102 62.428 61.300 0.043 0.000 1.392 41 I CB -0.327 37.682 38.000 0.014 0.000 1.065 41 I HN 0.221 nan 8.210 nan 0.000 0.418 42 Q N 0.040 119.836 119.800 -0.007 0.000 2.119 42 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 42 Q C 2.274 178.238 176.000 -0.060 0.000 0.972 42 Q CA 1.315 57.097 55.803 -0.035 0.000 0.847 42 Q CB -0.526 28.181 28.738 -0.052 0.000 0.903 42 Q HN 0.388 nan 8.270 nan 0.000 0.433 43 L N 0.586 121.776 121.223 -0.054 0.000 2.017 43 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 43 L C 2.118 178.924 176.870 -0.107 0.000 1.073 43 L CA 2.387 57.154 54.840 -0.121 0.000 0.745 43 L CB -1.212 40.841 42.059 -0.010 0.000 0.894 43 L HN 0.212 nan 8.230 nan 0.000 0.432 44 G N -0.399 108.432 108.800 0.052 0.000 2.446 44 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 44 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 44 G C 1.622 176.555 174.900 0.054 0.000 1.168 44 G CA 1.147 46.313 45.100 0.110 0.000 0.771 44 G HN 0.448 nan 8.290 nan 0.000 0.551 45 L N 0.904 122.129 121.223 0.003 0.000 2.191 45 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 45 L C 3.080 179.940 176.870 -0.017 0.000 1.103 45 L CA 0.742 55.581 54.840 -0.003 0.000 0.769 45 L CB -0.454 41.600 42.059 -0.007 0.000 0.908 45 L HN 0.343 nan 8.230 nan 0.000 0.438 46 G N -1.126 107.627 108.800 -0.078 0.000 2.394 46 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 46 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 46 G C 1.269 176.118 174.900 -0.085 0.000 1.165 46 G CA 0.284 45.309 45.100 -0.126 0.000 0.784 46 G HN 0.194 nan 8.290 nan 0.000 0.535 47 Y N 0.564 120.859 120.300 -0.008 0.000 2.181 47 Y HA 0.019 4.569 4.550 -0.000 0.000 0.288 47 Y C 2.755 178.646 175.900 -0.014 0.000 1.146 47 Y CA 0.533 58.626 58.100 -0.012 0.000 1.164 47 Y CB -0.649 37.800 38.460 -0.018 0.000 0.982 47 Y HN 0.072 nan 8.280 nan 0.000 0.515 48 L N -0.182 121.122 121.223 0.136 0.000 2.017 48 L HA -0.293 4.047 4.340 -0.000 0.000 0.208 48 L C 2.667 179.570 176.870 0.055 0.000 1.073 48 L CA 1.955 56.836 54.840 0.068 0.000 0.745 48 L CB -0.569 41.510 42.059 0.034 0.000 0.894 48 L HN 0.300 nan 8.230 nan 0.000 0.432 49 Q N 0.087 119.912 119.800 0.042 0.000 2.170 49 Q HA -0.253 4.087 4.340 -0.000 0.000 0.203 49 Q C 2.130 178.151 176.000 0.036 0.000 0.976 49 Q CA 1.459 57.281 55.803 0.032 0.000 0.858 49 Q CB 0.003 28.750 28.738 0.014 0.000 0.907 49 Q HN 0.372 nan 8.270 nan 0.000 0.433 50 R N -1.346 119.183 120.500 0.049 0.000 2.299 50 R HA 0.022 4.361 4.340 -0.000 0.000 0.197 50 R C 0.879 177.214 176.300 0.057 0.000 0.971 50 R CA 0.664 56.797 56.100 0.053 0.000 1.030 50 R CB 0.226 30.570 30.300 0.074 0.000 0.932 50 R HN 0.562 nan 8.270 nan 0.000 0.477 51 G N 0.510 109.345 108.800 0.058 0.000 2.195 51 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 51 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 51 G C -0.262 174.665 174.900 0.045 0.000 0.984 51 G CA 0.067 45.195 45.100 0.047 0.000 0.633 51 G HN 0.412 nan 8.290 nan 0.000 0.525 52 N N 1.689 120.429 118.700 0.067 0.000 3.303 52 N HA 0.401 5.141 4.740 -0.000 0.000 0.304 52 N C 1.535 177.047 175.510 0.003 0.000 1.302 52 N CA 0.525 53.593 53.050 0.031 0.000 1.213 52 N CB 0.489 39.001 38.487 0.041 0.000 1.481 52 N HN 0.281 nan 8.380 nan 0.000 0.546 53 T N -0.071 114.483 114.554 0.000 0.000 2.597 53 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 53 T C 1.772 176.434 174.700 -0.063 0.000 1.053 53 T CA 1.475 63.563 62.100 -0.019 0.000 1.165 53 T CB -0.189 68.674 68.868 -0.008 0.000 0.863 53 T HN 0.431 nan 8.240 nan 0.000 0.427 54 E N 1.210 121.371 120.200 -0.066 0.000 2.118 54 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 54 E C 2.253 178.771 176.600 -0.137 0.000 0.992 54 E CA 1.407 57.755 56.400 -0.086 0.000 0.804 54 E CB -0.318 29.347 29.700 -0.059 0.000 0.741 54 E HN 0.564 nan 8.360 nan 0.000 0.458 55 Q N -0.683 119.000 119.800 -0.195 0.000 2.224 55 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 55 Q C 2.050 177.838 176.000 -0.352 0.000 0.970 55 Q CA 1.071 56.657 55.803 -0.361 0.000 0.865 55 Q CB -0.141 28.214 28.738 -0.639 0.000 0.922 55 Q HN 0.388 nan 8.270 nan 0.000 0.445 56 A N 1.374 124.100 122.820 -0.157 0.000 2.024 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 56 A C 1.790 179.342 177.584 -0.052 0.000 1.164 56 A CA 1.374 53.419 52.037 0.014 0.000 0.643 56 A CB -0.240 18.771 19.000 0.019 0.000 0.806 56 A HN 0.211 nan 8.150 nan 0.000 0.451 57 K N -0.431 119.892 120.400 -0.129 0.000 2.097 57 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 57 K C 1.853 178.386 176.600 -0.112 0.000 1.049 57 K CA 1.350 57.549 56.287 -0.145 0.000 0.933 57 K CB -0.417 31.991 32.500 -0.154 0.000 0.717 57 K HN 0.330 nan 8.250 nan 0.000 0.442 58 V N 1.607 121.459 119.914 -0.103 0.000 2.219 58 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 58 V C -0.925 175.106 176.094 -0.105 0.000 1.053 58 V CA 1.978 64.219 62.300 -0.097 0.000 1.009 58 V CB -1.291 30.480 31.823 -0.088 0.000 0.636 58 V HN 0.214 nan 8.190 nan 0.000 0.445 59 P HA -0.134 nan 4.420 nan 0.000 0.215 59 P C 1.919 179.167 177.300 -0.086 0.000 1.153 59 P CA 1.487 64.584 63.100 -0.005 0.000 0.853 59 P CB -0.105 31.722 31.700 0.212 0.000 0.788 60 L N -1.292 119.895 121.223 -0.061 0.000 2.141 60 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 60 L C 2.568 179.353 176.870 -0.142 0.000 1.094 60 L CA 1.216 55.999 54.840 -0.094 0.000 0.763 60 L CB -0.621 41.371 42.059 -0.112 0.000 0.908 60 L HN -0.072 nan 8.230 nan 0.000 0.437 61 R N 0.495 120.905 120.500 -0.150 0.000 2.115 61 R HA -0.077 4.262 4.340 -0.000 0.000 0.226 61 R C 2.104 178.294 176.300 -0.183 0.000 1.100 61 R CA 0.822 56.836 56.100 -0.144 0.000 0.980 61 R CB -0.315 29.917 30.300 -0.113 0.000 0.875 61 R HN 0.427 nan 8.270 nan 0.000 0.445 62 K N 0.847 121.077 120.400 -0.283 0.000 2.026 62 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 62 K C 2.231 178.653 176.600 -0.295 0.000 1.048 62 K CA 1.362 57.396 56.287 -0.421 0.000 0.929 62 K CB -0.205 31.719 32.500 -0.960 0.000 0.713 62 K HN 0.094 nan 8.250 nan 0.000 0.439 63 A N 1.571 124.265 122.820 -0.209 0.000 1.917 63 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 63 A C 2.123 179.659 177.584 -0.080 0.000 1.182 63 A CA 1.454 53.471 52.037 -0.035 0.000 0.633 63 A CB -0.731 18.272 19.000 0.006 0.000 0.819 63 A HN 0.188 nan 8.150 nan 0.000 0.448 64 L N -1.029 120.113 121.223 -0.136 0.000 2.201 64 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 64 L C 3.100 179.914 176.870 -0.093 0.000 1.105 64 L CA 1.250 56.000 54.840 -0.151 0.000 0.775 64 L CB -0.641 41.296 42.059 -0.203 0.000 0.913 64 L HN 0.632 nan 8.230 nan 0.000 0.440 65 E N 0.591 120.736 120.200 -0.091 0.000 2.150 65 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 65 E C 1.933 178.509 176.600 -0.040 0.000 0.985 65 E CA 1.277 57.638 56.400 -0.064 0.000 0.814 65 E CB -0.593 29.059 29.700 -0.080 0.000 0.752 65 E HN 0.551 nan 8.360 nan 0.000 0.466 66 I N 0.097 120.647 120.570 -0.034 0.000 2.406 66 I HA -0.000 4.170 4.170 -0.000 0.000 0.249 66 I C 0.775 176.890 176.117 -0.004 0.000 1.122 66 I CA 1.028 62.327 61.300 -0.002 0.000 1.431 66 I CB 0.565 38.585 38.000 0.033 0.000 1.087 66 I HN 0.159 nan 8.210 nan 0.000 0.424 67 D N -0.377 120.012 120.400 -0.019 0.000 2.364 67 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 67 D C -2.016 174.266 176.300 -0.030 0.000 1.282 67 D CA -1.956 52.036 54.000 -0.015 0.000 0.927 67 D CB 1.163 41.958 40.800 -0.008 0.000 1.267 67 D HN -0.175 nan 8.370 nan 0.000 0.531 68 P HA -0.133 nan 4.420 nan 0.000 0.219 68 P C 0.817 178.184 177.300 0.112 0.000 1.144 68 P CA 1.126 64.240 63.100 0.024 0.000 0.806 68 P CB 0.274 31.994 31.700 0.034 0.000 0.771 69 S N -3.451 112.301 115.700 0.087 0.000 2.593 69 S HA 0.153 4.623 4.470 -0.000 0.000 0.236 69 S C 0.706 175.387 174.600 0.134 0.000 0.991 69 S CA -0.434 57.857 58.200 0.151 0.000 0.963 69 S CB -0.720 62.529 63.200 0.081 0.000 0.865 69 S HN -0.018 nan 8.310 nan 0.000 0.488 70 S N 1.510 117.228 115.700 0.030 0.000 2.629 70 S HA 0.387 4.857 4.470 -0.000 0.000 0.302 70 S C 1.421 176.056 174.600 0.058 0.000 1.244 70 S CA 0.162 58.363 58.200 0.002 0.000 1.098 70 S CB 0.290 63.451 63.200 -0.065 0.000 0.858 70 S HN 0.668 nan 8.310 nan 0.000 0.502 71 A N 4.863 127.729 122.820 0.077 0.000 1.930 71 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 71 A C 1.812 179.428 177.584 0.055 0.000 1.175 71 A CA 1.558 53.651 52.037 0.092 0.000 0.627 71 A CB -0.555 18.476 19.000 0.050 0.000 0.815 71 A HN 0.821 nan 8.150 nan 0.000 0.443 72 D N -0.113 120.297 120.400 0.017 0.000 2.183 72 D HA 0.054 4.693 4.640 -0.000 0.000 0.203 72 D C 2.132 178.414 176.300 -0.030 0.000 0.969 72 D CA 1.277 55.278 54.000 0.002 0.000 0.842 72 D CB -0.225 40.576 40.800 0.001 0.000 0.957 72 D HN 0.420 nan 8.370 nan 0.000 0.484 73 A N 0.310 123.086 122.820 -0.073 0.000 1.898 73 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 73 A C 1.902 179.382 177.584 -0.174 0.000 1.183 73 A CA 0.987 52.940 52.037 -0.142 0.000 0.622 73 A CB -0.603 18.274 19.000 -0.204 0.000 0.824 73 A HN 0.238 nan 8.150 nan 0.000 0.444 74 H N -0.076 118.952 119.070 -0.070 0.000 2.353 74 H HA -0.067 4.488 4.556 -0.000 0.000 0.300 74 H C 2.572 177.803 175.328 -0.162 0.000 1.090 74 H CA 1.497 57.486 56.048 -0.099 0.000 1.327 74 H CB -0.543 29.171 29.762 -0.080 0.000 1.383 74 H HN 0.505 nan 8.280 nan 0.000 0.508 75 A N 1.103 123.921 122.820 -0.005 0.000 1.902 75 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 75 A C 2.709 180.202 177.584 -0.152 0.000 1.181 75 A CA 1.880 53.867 52.037 -0.084 0.000 0.623 75 A CB -0.797 18.217 19.000 0.024 0.000 0.818 75 A HN 0.446 nan 8.150 nan 0.000 0.443 76 A N -0.742 122.016 122.820 -0.104 0.000 1.898 76 A HA 0.011 4.330 4.320 -0.000 0.000 0.216 76 A C 2.095 179.565 177.584 -0.190 0.000 1.181 76 A CA 1.637 53.608 52.037 -0.111 0.000 0.620 76 A CB -0.604 18.351 19.000 -0.075 0.000 0.819 76 A HN 0.579 nan 8.150 nan 0.000 0.442 77 L N -0.086 121.006 121.223 -0.218 0.000 2.079 77 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 77 L C 2.711 179.342 176.870 -0.399 0.000 1.081 77 L CA 1.991 56.628 54.840 -0.338 0.000 0.752 77 L CB -0.820 41.093 42.059 -0.244 0.000 0.896 77 L HN 0.376 nan 8.230 nan 0.000 0.433 78 A N -1.204 121.403 122.820 -0.355 0.000 1.908 78 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 78 A C 2.430 179.731 177.584 -0.472 0.000 1.181 78 A CA 2.120 53.821 52.037 -0.561 0.000 0.627 78 A CB -1.292 16.933 19.000 -1.292 0.000 0.818 78 A HN 0.390 nan 8.150 nan 0.000 0.445 79 V N -0.722 118.993 119.914 -0.330 0.000 2.871 79 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 79 V C 2.153 178.188 176.094 -0.099 0.000 1.082 79 V CA 1.930 64.160 62.300 -0.117 0.000 1.105 79 V CB -0.251 31.565 31.823 -0.012 0.000 0.713 79 V HN 0.269 nan 8.190 nan 0.000 0.473 80 V N 0.146 119.933 119.914 -0.212 0.000 2.270 80 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 80 V C 2.312 178.304 176.094 -0.170 0.000 1.043 80 V CA 2.630 64.785 62.300 -0.241 0.000 1.014 80 V CB -0.859 30.703 31.823 -0.435 0.000 0.645 80 V HN 0.548 nan 8.190 nan 0.000 0.447 81 F N 0.416 120.312 119.950 -0.091 0.000 2.134 81 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 81 F C 2.610 178.393 175.800 -0.028 0.000 1.097 81 F CA 1.789 59.746 58.000 -0.072 0.000 1.264 81 F CB -1.027 37.902 39.000 -0.118 0.000 1.001 81 F HN 0.200 nan 8.300 nan 0.000 0.479 82 Q N 0.005 119.885 119.800 0.134 0.000 2.096 82 Q HA -0.190 4.149 4.340 -0.000 0.000 0.204 82 Q C 1.902 178.014 176.000 0.188 0.000 0.982 82 Q CA 2.383 58.297 55.803 0.185 0.000 0.850 82 Q CB -0.289 28.559 28.738 0.183 0.000 0.901 82 Q HN 0.350 nan 8.270 nan 0.000 0.422 83 T N 1.039 115.666 114.554 0.122 0.000 2.788 83 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 83 T C 0.311 175.070 174.700 0.098 0.000 1.044 83 T CA 1.186 63.346 62.100 0.101 0.000 1.139 83 T CB -0.092 68.811 68.868 0.058 0.000 0.867 83 T HN 0.422 nan 8.240 nan 0.000 0.454 87 P HA -0.174 nan 4.420 nan 0.000 0.218 87 P C 1.254 178.692 177.300 0.231 0.000 1.148 87 P CA 0.860 64.173 63.100 0.356 0.000 0.822 87 P CB 0.576 32.484 31.700 0.347 0.000 0.784 88 K N -0.103 120.342 120.400 0.076 0.000 2.057 88 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 88 K C 2.367 178.912 176.600 -0.092 0.000 1.050 88 K CA 0.994 57.289 56.287 0.013 0.000 0.935 88 K CB -0.782 31.699 32.500 -0.031 0.000 0.715 88 K HN 0.278 nan 8.250 nan 0.000 0.439 89 L N 0.286 121.363 121.223 -0.244 0.000 2.056 89 L HA -0.129 4.210 4.340 -0.000 0.000 0.207 89 L C 2.629 179.304 176.870 -0.325 0.000 1.078 89 L CA 1.126 55.657 54.840 -0.515 0.000 0.749 89 L CB -0.711 40.587 42.059 -1.268 0.000 0.901 89 L HN 0.091 nan 8.230 nan 0.000 0.433 90 A N 0.374 123.079 122.820 -0.191 0.000 1.877 90 A HA -0.307 4.012 4.320 -0.000 0.000 0.216 90 A C 1.963 179.344 177.584 -0.338 0.000 1.186 90 A CA 2.238 54.128 52.037 -0.245 0.000 0.620 90 A CB -0.786 17.966 19.000 -0.413 0.000 0.822 90 A HN 0.455 nan 8.150 nan 0.000 0.443 91 D N -0.849 119.445 120.400 -0.177 0.000 2.104 91 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 91 D C 1.971 178.230 176.300 -0.069 0.000 0.994 91 D CA 1.663 55.692 54.000 0.047 0.000 0.830 91 D CB -0.130 40.850 40.800 0.300 0.000 0.959 91 D HN 0.640 nan 8.370 nan 0.000 0.452 92 E N -0.392 119.758 120.200 -0.083 0.000 2.110 92 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 92 E C 1.732 178.243 176.600 -0.149 0.000 0.988 92 E CA 0.897 57.236 56.400 -0.103 0.000 0.804 92 E CB 0.119 29.757 29.700 -0.103 0.000 0.745 92 E HN 0.262 nan 8.360 nan 0.000 0.458 93 E N -0.230 119.878 120.200 -0.152 0.000 2.107 93 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 93 E C 1.847 178.299 176.600 -0.247 0.000 0.982 93 E CA 0.690 57.000 56.400 -0.149 0.000 0.809 93 E CB -0.311 29.356 29.700 -0.055 0.000 0.756 93 E HN 0.407 nan 8.360 nan 0.000 0.459 94 Y N 1.348 121.437 120.300 -0.351 0.000 2.181 94 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 94 Y C 2.454 178.027 175.900 -0.546 0.000 1.146 94 Y CA 1.224 58.991 58.100 -0.555 0.000 1.164 94 Y CB -0.196 37.618 38.460 -1.077 0.000 0.982 94 Y HN -0.011 nan 8.280 nan 0.000 0.515 95 R N -0.103 120.205 120.500 -0.319 0.000 2.092 95 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 95 R C 2.125 178.321 176.300 -0.173 0.000 1.119 95 R CA 1.273 57.252 56.100 -0.202 0.000 0.970 95 R CB -0.189 30.044 30.300 -0.111 0.000 0.864 95 R HN 0.306 nan 8.270 nan 0.000 0.440 96 K N 0.385 120.635 120.400 -0.250 0.000 2.097 96 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 96 K C 2.139 178.557 176.600 -0.304 0.000 1.050 96 K CA 1.198 57.255 56.287 -0.382 0.000 0.938 96 K CB -0.074 31.955 32.500 -0.785 0.000 0.718 96 K HN 0.118 nan 8.250 nan 0.000 0.442 97 A N 1.398 124.112 122.820 -0.177 0.000 1.902 97 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 97 A C 2.009 179.585 177.584 -0.014 0.000 1.181 97 A CA 1.255 53.285 52.037 -0.011 0.000 0.623 97 A CB -0.533 18.487 19.000 0.034 0.000 0.818 97 A HN 0.171 nan 8.150 nan 0.000 0.443 98 L N -0.923 120.278 121.223 -0.037 0.000 2.478 98 L HA -0.007 4.333 4.340 -0.000 0.000 0.223 98 L C 2.819 179.677 176.870 -0.019 0.000 1.140 98 L CA 0.460 55.291 54.840 -0.014 0.000 0.842 98 L CB -0.363 41.699 42.059 0.005 0.000 0.953 98 L HN 0.428 nan 8.230 nan 0.000 0.452 99 A N -0.195 122.599 122.820 -0.043 0.000 1.898 99 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 99 A C 2.501 180.074 177.584 -0.018 0.000 1.181 99 A CA 1.823 53.838 52.037 -0.036 0.000 0.620 99 A CB -0.434 18.529 19.000 -0.063 0.000 0.819 99 A HN 0.342 nan 8.150 nan 0.000 0.442 100 S N 0.601 116.294 115.700 -0.012 0.000 2.363 100 S HA -0.120 4.350 4.470 -0.000 0.000 0.218 100 S C 0.418 175.020 174.600 0.004 0.000 1.035 100 S CA 1.450 59.654 58.200 0.007 0.000 1.043 100 S CB -0.428 62.789 63.200 0.028 0.000 0.986 100 S HN 0.850 nan 8.310 nan 0.000 0.423 101 D N 0.340 120.741 120.400 0.003 0.000 2.420 101 D HA 0.353 4.993 4.640 -0.000 0.000 0.255 101 D C 0.422 176.719 176.300 -0.005 0.000 1.185 101 D CA -0.332 53.667 54.000 -0.002 0.000 0.904 101 D CB 0.843 41.641 40.800 -0.004 0.000 1.102 101 D HN 0.168 nan 8.370 nan 0.000 0.534 102 S N 2.238 117.936 115.700 -0.003 0.000 2.500 102 S HA -0.182 4.288 4.470 -0.000 0.000 0.239 102 S C 1.157 175.752 174.600 -0.008 0.000 0.989 102 S CA 0.343 58.543 58.200 0.000 0.000 0.951 102 S CB -0.253 62.950 63.200 0.004 0.000 0.759 102 S HN 0.459 nan 8.310 nan 0.000 0.523 103 R N 1.168 121.657 120.500 -0.019 0.000 2.509 103 R HA 0.264 4.604 4.340 -0.000 0.000 0.300 103 R C -0.115 176.150 176.300 -0.059 0.000 0.985 103 R CA -0.262 55.818 56.100 -0.034 0.000 1.092 103 R CB -0.061 30.223 30.300 -0.026 0.000 1.237 103 R HN 0.296 nan 8.270 nan 0.000 0.546 104 N N 1.706 120.370 118.700 -0.060 0.000 2.406 104 N HA -0.006 4.734 4.740 -0.000 0.000 0.274 104 N C 0.789 176.196 175.510 -0.171 0.000 1.249 104 N CA 0.107 53.101 53.050 -0.094 0.000 0.951 104 N CB 1.204 39.656 38.487 -0.059 0.000 1.241 104 N HN 0.189 nan 8.380 nan 0.000 0.485 105 A N 5.093 127.749 122.820 -0.274 0.000 1.940 105 A HA -0.181 4.138 4.320 -0.000 0.000 0.219 105 A C 2.231 179.409 177.584 -0.677 0.000 1.176 105 A CA 1.255 53.021 52.037 -0.451 0.000 0.631 105 A CB -0.336 18.353 19.000 -0.518 0.000 0.814 105 A HN 0.803 nan 8.150 nan 0.000 0.446 106 R N -0.456 119.576 120.500 -0.780 0.000 2.073 106 R HA -0.095 4.244 4.340 -0.000 0.000 0.234 106 R C 1.900 178.106 176.300 -0.157 0.000 1.134 106 R CA 1.894 57.674 56.100 -0.532 0.000 0.952 106 R CB -0.357 29.807 30.300 -0.226 0.000 0.850 106 R HN 0.314 nan 8.270 nan 0.000 0.433 107 V N 1.238 121.096 119.914 -0.094 0.000 2.453 107 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 107 V C 2.339 178.446 176.094 0.022 0.000 1.048 107 V CA 1.354 63.674 62.300 0.034 0.000 1.049 107 V CB -0.326 31.530 31.823 0.055 0.000 0.672 107 V HN 0.326 nan 8.190 nan 0.000 0.457 108 L N 0.435 121.633 121.223 -0.042 0.000 2.083 108 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 108 L C 2.420 179.257 176.870 -0.056 0.000 1.083 108 L CA 1.979 56.803 54.840 -0.026 0.000 0.752 108 L CB -0.598 41.416 42.059 -0.076 0.000 0.899 108 L HN 0.439 nan 8.230 nan 0.000 0.433 109 N N -0.060 118.590 118.700 -0.084 0.000 2.171 109 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 109 N C 1.625 177.135 175.510 -0.001 0.000 1.021 109 N CA 1.167 54.189 53.050 -0.047 0.000 0.854 109 N CB 0.001 38.492 38.487 0.007 0.000 0.994 109 N HN 0.147 nan 8.380 nan 0.000 0.426 110 N N -0.395 118.326 118.700 0.036 0.000 2.120 110 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 110 N C 1.370 176.819 175.510 -0.102 0.000 1.024 110 N CA 0.807 53.910 53.050 0.088 0.000 0.852 110 N CB -0.670 37.962 38.487 0.242 0.000 1.003 110 N HN 0.357 nan 8.380 nan 0.000 0.424 111 Y N 1.464 121.430 120.300 -0.556 0.000 2.163 111 Y HA -0.008 4.542 4.550 -0.000 0.000 0.288 111 Y C 2.329 178.082 175.900 -0.245 0.000 1.136 111 Y CA 1.456 59.040 58.100 -0.861 0.000 1.147 111 Y CB -0.875 37.178 38.460 -0.678 0.000 0.987 111 Y HN 0.024 nan 8.280 nan 0.000 0.509 112 G N -0.715 107.985 108.800 -0.167 0.000 2.432 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 112 G C 1.930 176.807 174.900 -0.038 0.000 1.135 112 G CA 0.770 45.767 45.100 -0.172 0.000 0.767 112 G HN 0.610 nan 8.290 nan 0.000 0.550 113 G N 0.481 109.296 108.800 0.026 0.000 2.402 113 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 113 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 113 G C 1.577 176.600 174.900 0.205 0.000 1.162 113 G CA 0.914 46.089 45.100 0.125 0.000 0.777 113 G HN 0.368 nan 8.290 nan 0.000 0.539 114 F N 1.452 121.427 119.950 0.042 0.000 2.102 114 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 114 F C 2.410 178.236 175.800 0.042 0.000 1.105 114 F CA 1.195 59.256 58.000 0.102 0.000 1.239 114 F CB -0.428 38.676 39.000 0.172 0.000 0.991 114 F HN 0.048 nan 8.300 nan 0.000 0.474 115 L N -0.783 120.304 121.223 -0.226 0.000 2.079 115 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 115 L C 2.456 179.168 176.870 -0.263 0.000 1.081 115 L CA 1.815 56.433 54.840 -0.370 0.000 0.752 115 L CB -1.121 40.737 42.059 -0.334 0.000 0.896 115 L HN 0.322 nan 8.230 nan 0.000 0.433 116 Y N 1.134 121.328 120.300 -0.176 0.000 2.145 116 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 116 Y C 2.423 178.278 175.900 -0.075 0.000 1.145 116 Y CA 1.756 59.838 58.100 -0.031 0.000 1.148 116 Y CB -0.219 38.279 38.460 0.063 0.000 0.981 116 Y HN 0.178 nan 8.280 nan 0.000 0.507 117 E N -0.470 119.614 120.200 -0.194 0.000 2.153 117 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 117 E C 1.805 178.199 176.600 -0.343 0.000 0.988 117 E CA 1.109 57.355 56.400 -0.257 0.000 0.811 117 E CB -0.052 29.608 29.700 -0.068 0.000 0.746 117 E HN 0.537 nan 8.360 nan 0.000 0.466 118 Q N 0.180 119.700 119.800 -0.467 0.000 2.403 118 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 118 Q C -0.026 175.697 176.000 -0.462 0.000 0.932 118 Q CA 0.288 55.814 55.803 -0.461 0.000 0.945 118 Q CB 0.412 28.780 28.738 -0.616 0.000 1.045 118 Q HN 0.236 nan 8.270 nan 0.000 0.511 119 K N 0.089 120.119 120.400 -0.616 0.000 3.230 119 K HA -0.191 4.129 4.320 -0.000 0.000 0.285 119 K C -0.191 175.739 176.600 -1.116 0.000 1.196 119 K CA 0.534 56.192 56.287 -1.049 0.000 0.838 119 K CB -1.382 30.770 32.500 -0.581 0.000 1.262 119 K HN 0.182 nan 8.250 nan 0.000 0.492 120 R N 0.912 120.978 120.500 -0.724 0.000 3.956 120 R HA 0.133 4.473 4.340 -0.000 0.000 0.237 120 R C 0.570 176.693 176.300 -0.296 0.000 1.552 120 R CA -0.374 55.469 56.100 -0.428 0.000 1.529 120 R CB -0.077 30.054 30.300 -0.282 0.000 1.376 120 R HN 0.162 nan 8.270 nan 0.000 0.733 121 Y N 0.761 121.034 120.300 -0.044 0.000 2.165 121 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 121 Y C 2.824 178.731 175.900 0.011 0.000 1.155 121 Y CA 1.787 59.888 58.100 0.002 0.000 1.164 121 Y CB -0.751 37.707 38.460 -0.003 0.000 0.978 121 Y HN 0.538 nan 8.280 nan 0.000 0.513 122 E N 0.887 121.166 120.200 0.132 0.000 2.051 122 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 122 E C 1.868 178.517 176.600 0.083 0.000 0.991 122 E CA 1.724 58.180 56.400 0.094 0.000 0.799 122 E CB -0.865 28.864 29.700 0.048 0.000 0.748 122 E HN 0.741 nan 8.360 nan 0.000 0.449 123 E N -0.175 120.029 120.200 0.008 0.000 2.106 123 E HA 0.074 4.424 4.350 -0.000 0.000 0.192 123 E C 2.498 179.046 176.600 -0.087 0.000 0.984 123 E CA 0.727 57.097 56.400 -0.050 0.000 0.806 123 E CB -0.166 29.471 29.700 -0.105 0.000 0.750 123 E HN 0.532 nan 8.360 nan 0.000 0.458 124 A N 1.000 123.785 122.820 -0.058 0.000 1.865 124 A HA -0.249 4.070 4.320 -0.000 0.000 0.217 124 A C 2.055 179.637 177.584 -0.003 0.000 1.191 124 A CA 1.548 53.553 52.037 -0.053 0.000 0.623 124 A CB -0.958 18.091 19.000 0.082 0.000 0.826 124 A HN 0.358 nan 8.150 nan 0.000 0.444 125 Y N 0.677 120.946 120.300 -0.051 0.000 2.114 125 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 125 Y C 2.669 178.523 175.900 -0.078 0.000 1.165 125 Y CA 2.424 60.483 58.100 -0.069 0.000 1.148 125 Y CB -0.569 37.877 38.460 -0.023 0.000 0.972 125 Y HN 0.485 nan 8.280 nan 0.000 0.504 126 Q N -0.741 119.074 119.800 0.026 0.000 2.061 126 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 126 Q C 2.277 178.209 176.000 -0.114 0.000 0.984 126 Q CA 1.606 57.380 55.803 -0.047 0.000 0.846 126 Q CB -0.170 28.572 28.738 0.006 0.000 0.902 126 Q HN 0.316 nan 8.270 nan 0.000 0.421 127 R N 0.475 120.901 120.500 -0.124 0.000 2.092 127 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 127 R C 2.261 178.465 176.300 -0.160 0.000 1.119 127 R CA 0.958 56.981 56.100 -0.127 0.000 0.970 127 R CB -0.678 29.521 30.300 -0.169 0.000 0.864 127 R HN 0.325 nan 8.270 nan 0.000 0.440 128 L N 0.465 121.562 121.223 -0.211 0.000 2.093 128 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 128 L C 2.466 179.143 176.870 -0.322 0.000 1.085 128 L CA 0.882 55.561 54.840 -0.269 0.000 0.755 128 L CB -0.455 41.420 42.059 -0.307 0.000 0.904 128 L HN 0.090 nan 8.230 nan 0.000 0.435 129 L N -0.279 120.730 121.223 -0.358 0.000 2.083 129 L HA -0.222 4.117 4.340 -0.000 0.000 0.209 129 L C 2.622 179.384 176.870 -0.180 0.000 1.083 129 L CA 1.178 55.836 54.840 -0.303 0.000 0.752 129 L CB -0.336 41.542 42.059 -0.302 0.000 0.899 129 L HN 0.289 nan 8.230 nan 0.000 0.433 130 E N 0.427 120.538 120.200 -0.148 0.000 2.107 130 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 130 E C 2.088 178.620 176.600 -0.115 0.000 0.982 130 E CA 1.300 57.641 56.400 -0.100 0.000 0.809 130 E CB -0.039 29.619 29.700 -0.071 0.000 0.756 130 E HN 0.342 nan 8.360 nan 0.000 0.459 131 A N 0.475 123.204 122.820 -0.151 0.000 1.933 131 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 131 A C 2.373 179.853 177.584 -0.173 0.000 1.175 131 A CA 2.101 54.037 52.037 -0.168 0.000 0.628 131 A CB -1.082 17.806 19.000 -0.187 0.000 0.814 131 A HN 0.429 nan 8.150 nan 0.000 0.444 132 S N -0.846 114.715 115.700 -0.231 0.000 2.469 132 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 132 S C 1.639 176.182 174.600 -0.096 0.000 0.998 132 S CA 1.284 59.316 58.200 -0.281 0.000 0.957 132 S CB -0.365 62.616 63.200 -0.364 0.000 0.764 132 S HN 0.550 nan 8.310 nan 0.000 0.514 133 Q N 1.244 121.008 119.800 -0.059 0.000 2.297 133 Q HA 0.109 4.449 4.340 -0.000 0.000 0.204 133 Q C 0.185 176.191 176.000 0.009 0.000 0.962 133 Q CA 0.741 56.539 55.803 -0.009 0.000 0.879 133 Q CB -0.637 28.091 28.738 -0.016 0.000 0.947 133 Q HN 0.649 nan 8.270 nan 0.000 0.462 134 D N 1.080 121.480 120.400 0.001 0.000 2.422 134 D HA 0.001 4.641 4.640 -0.000 0.000 0.227 134 D C 0.679 177.028 176.300 0.081 0.000 1.190 134 D CA 0.031 54.051 54.000 0.034 0.000 0.905 134 D CB 0.636 41.447 40.800 0.019 0.000 1.034 134 D HN 0.102 nan 8.370 nan 0.000 0.507 135 T N 0.848 115.448 114.554 0.076 0.000 3.163 135 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 135 T C 1.665 176.420 174.700 0.091 0.000 1.156 135 T CA 0.300 62.455 62.100 0.093 0.000 1.072 135 T CB -0.156 68.763 68.868 0.085 0.000 0.937 135 T HN 0.408 nan 8.240 nan 0.000 0.528 136 L N -0.886 120.394 121.223 0.095 0.000 2.607 136 L HA 0.359 4.699 4.340 -0.000 0.000 0.228 136 L C 0.600 177.544 176.870 0.123 0.000 1.123 136 L CA -0.587 54.305 54.840 0.087 0.000 0.890 136 L CB -0.402 41.700 42.059 0.072 0.000 1.103 136 L HN 0.217 nan 8.230 nan 0.000 0.468 137 Y N 3.784 124.088 120.300 0.006 0.000 2.605 137 Y HA 0.125 4.675 4.550 -0.000 0.000 0.336 137 Y C -1.522 174.384 175.900 0.010 0.000 1.111 137 Y CA -2.904 55.196 58.100 0.000 0.000 1.422 137 Y CB 0.654 39.102 38.460 -0.020 0.000 1.193 137 Y HN -0.076 nan 8.280 nan 0.000 0.526 138 P HA -0.170 nan 4.420 nan 0.000 0.217 138 P C 0.357 177.342 177.300 -0.524 0.000 1.148 138 P CA 1.627 64.525 63.100 -0.337 0.000 0.828 138 P CB 0.399 31.981 31.700 -0.197 0.000 0.783 139 E N -1.709 117.789 120.200 -1.170 0.000 2.437 139 E HA 0.102 4.451 4.350 -0.000 0.000 0.195 139 E C 1.539 177.831 176.600 -0.512 0.000 1.029 139 E CA -0.135 55.792 56.400 -0.787 0.000 0.948 139 E CB -0.604 28.732 29.700 -0.607 0.000 1.082 139 E HN 0.064 nan 8.360 nan 0.000 0.456 140 R N 0.399 120.667 120.500 -0.387 0.000 2.127 140 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 140 R C 1.815 178.113 176.300 -0.002 0.000 1.134 140 R CA 1.906 57.977 56.100 -0.048 0.000 0.975 140 R CB -0.145 30.175 30.300 0.033 0.000 0.865 140 R HN 0.251 nan 8.270 nan 0.000 0.447 141 S N -0.039 115.691 115.700 0.050 0.000 2.400 141 S HA -0.187 4.282 4.470 -0.000 0.000 0.232 141 S C 1.951 176.628 174.600 0.128 0.000 1.025 141 S CA 1.230 59.524 58.200 0.158 0.000 0.993 141 S CB -0.320 62.937 63.200 0.096 0.000 0.808 141 S HN 0.435 nan 8.310 nan 0.000 0.478 142 R N 0.472 120.999 120.500 0.044 0.000 2.090 142 R HA 0.104 4.444 4.340 -0.000 0.000 0.228 142 R C 2.308 178.618 176.300 0.015 0.000 1.110 142 R CA 1.139 57.268 56.100 0.048 0.000 0.973 142 R CB -0.607 29.720 30.300 0.046 0.000 0.869 142 R HN 0.346 nan 8.270 nan 0.000 0.440 143 V N 0.321 120.209 119.914 -0.042 0.000 2.287 143 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 143 V C 1.799 177.734 176.094 -0.264 0.000 1.053 143 V CA 1.749 63.938 62.300 -0.186 0.000 1.027 143 V CB -0.466 31.174 31.823 -0.305 0.000 0.646 143 V HN 0.179 nan 8.190 nan 0.000 0.447 144 F N 0.372 120.303 119.950 -0.032 0.000 2.259 144 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 144 F C 2.441 178.216 175.800 -0.041 0.000 1.088 144 F CA 1.486 59.456 58.000 -0.051 0.000 1.358 144 F CB -0.541 38.497 39.000 0.063 0.000 1.040 144 F HN 0.235 nan 8.300 nan 0.000 0.505 145 E N 0.354 120.678 120.200 0.207 0.000 2.051 145 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 145 E C 1.952 178.599 176.600 0.079 0.000 0.991 145 E CA 1.446 57.994 56.400 0.246 0.000 0.799 145 E CB -0.085 29.730 29.700 0.192 0.000 0.748 145 E HN 0.247 nan 8.360 nan 0.000 0.449 146 N N 0.627 119.294 118.700 -0.054 0.000 2.166 146 N HA -0.147 4.592 4.740 -0.000 0.000 0.186 146 N C 2.006 177.362 175.510 -0.255 0.000 1.019 146 N CA 0.847 53.785 53.050 -0.185 0.000 0.856 146 N CB -0.268 38.120 38.487 -0.166 0.000 0.993 146 N HN 0.250 nan 8.380 nan 0.000 0.426 147 L N 0.155 121.181 121.223 -0.328 0.000 2.083 147 L HA -0.075 4.264 4.340 -0.000 0.000 0.209 147 L C 2.388 179.002 176.870 -0.426 0.000 1.083 147 L CA 1.278 55.791 54.840 -0.545 0.000 0.752 147 L CB -0.732 40.620 42.059 -1.178 0.000 0.899 147 L HN 0.209 nan 8.230 nan 0.000 0.433 148 G N -0.099 108.444 108.800 -0.428 0.000 2.402 148 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 148 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 148 G C 1.611 176.227 174.900 -0.472 0.000 1.162 148 G CA 0.457 45.078 45.100 -0.799 0.000 0.777 148 G HN 0.215 nan 8.290 nan 0.000 0.539 149 L N 0.241 121.365 121.223 -0.165 0.000 2.046 149 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 149 L C 2.985 179.803 176.870 -0.087 0.000 1.077 149 L CA 0.438 55.249 54.840 -0.048 0.000 0.747 149 L CB -0.496 41.376 42.059 -0.312 0.000 0.896 149 L HN 0.074 nan 8.230 nan 0.000 0.432 150 V N -0.974 118.855 119.914 -0.142 0.000 2.407 150 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 150 V C 2.566 178.613 176.094 -0.079 0.000 1.055 150 V CA 1.964 64.274 62.300 0.017 0.000 1.049 150 V CB -0.351 31.550 31.823 0.130 0.000 0.662 150 V HN 0.379 nan 8.190 nan 0.000 0.455 151 S N -0.125 115.535 115.700 -0.065 0.000 2.382 151 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 151 S C 1.873 176.416 174.600 -0.095 0.000 1.027 151 S CA 1.152 59.306 58.200 -0.077 0.000 0.991 151 S CB -0.329 62.890 63.200 0.031 0.000 0.823 151 S HN 0.323 nan 8.310 nan 0.000 0.469 152 L N 1.638 122.826 121.223 -0.058 0.000 1.989 152 L HA -0.048 4.291 4.340 -0.000 0.000 0.211 152 L C 1.487 178.298 176.870 -0.098 0.000 1.071 152 L CA 1.682 56.509 54.840 -0.022 0.000 0.749 152 L CB -1.081 41.023 42.059 0.074 0.000 0.890 152 L HN 0.276 nan 8.230 nan 0.000 0.431 156 K N 1.752 122.111 120.400 -0.070 0.000 2.762 156 K HA 0.200 4.520 4.320 -0.000 0.000 0.180 156 K C -1.835 174.738 176.600 -0.044 0.000 1.067 156 K CA -1.535 54.715 56.287 -0.060 0.000 0.973 156 K CB 1.619 34.073 32.500 -0.077 0.000 1.290 156 K HN -0.160 nan 8.250 nan 0.000 0.604 157 P HA -0.210 nan 4.420 nan 0.000 0.218 157 P C 1.104 178.396 177.300 -0.013 0.000 1.148 157 P CA 1.122 64.220 63.100 -0.003 0.000 0.822 157 P CB 0.411 32.114 31.700 0.006 0.000 0.784 158 A N 0.166 122.965 122.820 -0.034 0.000 1.929 158 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 158 A C 2.502 180.038 177.584 -0.081 0.000 1.176 158 A CA 1.493 53.501 52.037 -0.048 0.000 0.628 158 A CB -1.376 17.594 19.000 -0.050 0.000 0.816 158 A HN 0.212 nan 8.150 nan 0.000 0.444 159 Q N -0.491 119.256 119.800 -0.088 0.000 2.079 159 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 159 Q C 2.181 178.095 176.000 -0.143 0.000 0.974 159 Q CA 1.383 57.103 55.803 -0.138 0.000 0.840 159 Q CB -0.337 28.358 28.738 -0.073 0.000 0.898 159 Q HN 0.582 nan 8.270 nan 0.000 0.430 160 A N 1.466 124.234 122.820 -0.087 0.000 1.908 160 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 160 A C 2.043 179.453 177.584 -0.290 0.000 1.181 160 A CA 1.821 53.728 52.037 -0.217 0.000 0.627 160 A CB -0.646 18.274 19.000 -0.132 0.000 0.818 160 A HN 0.414 nan 8.150 nan 0.000 0.445 161 K N -0.206 120.161 120.400 -0.054 0.000 2.032 161 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 161 K C 1.927 178.506 176.600 -0.034 0.000 1.048 161 K CA 1.810 58.124 56.287 0.045 0.000 0.927 161 K CB -0.226 32.284 32.500 0.016 0.000 0.712 161 K HN 0.642 nan 8.250 nan 0.000 0.441 162 E N -0.680 119.435 120.200 -0.142 0.000 2.110 162 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 162 E C 1.998 178.468 176.600 -0.216 0.000 0.988 162 E CA 1.283 57.559 56.400 -0.207 0.000 0.804 162 E CB -0.126 29.390 29.700 -0.307 0.000 0.745 162 E HN 0.375 nan 8.360 nan 0.000 0.458 163 Y N -0.287 119.907 120.300 -0.176 0.000 2.200 163 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 163 Y C 2.055 177.887 175.900 -0.114 0.000 1.137 163 Y CA 0.833 58.827 58.100 -0.175 0.000 1.163 163 Y CB -0.504 37.833 38.460 -0.206 0.000 0.988 163 Y HN 0.032 nan 8.280 nan 0.000 0.518 164 F N 0.395 120.419 119.950 0.124 0.000 2.126 164 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 164 F C 2.231 178.025 175.800 -0.009 0.000 1.096 164 F CA 1.286 59.309 58.000 0.038 0.000 1.255 164 F CB -1.046 37.935 39.000 -0.030 0.000 0.997 164 F HN 0.137 nan 8.300 nan 0.000 0.479 165 E N 0.079 120.353 120.200 0.124 0.000 2.110 165 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 165 E C 2.112 178.714 176.600 0.004 0.000 0.988 165 E CA 1.159 57.591 56.400 0.054 0.000 0.804 165 E CB -0.150 29.557 29.700 0.012 0.000 0.745 165 E HN 0.396 nan 8.360 nan 0.000 0.458 166 K N 0.323 120.664 120.400 -0.098 0.000 2.057 166 K HA -0.109 4.210 4.320 -0.000 0.000 0.207 166 K C 2.411 178.949 176.600 -0.104 0.000 1.049 166 K CA 1.117 57.240 56.287 -0.274 0.000 0.931 166 K CB -0.217 31.794 32.500 -0.815 0.000 0.714 166 K HN -0.057 nan 8.250 nan 0.000 0.440 167 S N 1.186 116.934 115.700 0.079 0.000 2.368 167 S HA -0.070 4.399 4.470 -0.000 0.000 0.225 167 S C 1.873 176.559 174.600 0.142 0.000 1.030 167 S CA 0.976 59.301 58.200 0.209 0.000 0.999 167 S CB -0.133 63.238 63.200 0.286 0.000 0.844 167 S HN 0.197 nan 8.310 nan 0.000 0.459 168 L N 0.556 121.856 121.223 0.127 0.000 2.291 168 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 168 L C 2.785 179.709 176.870 0.090 0.000 1.120 168 L CA 0.728 55.639 54.840 0.120 0.000 0.799 168 L CB -0.330 41.830 42.059 0.167 0.000 0.925 168 L HN 0.262 nan 8.230 nan 0.000 0.446 169 R N 0.221 120.759 120.500 0.064 0.000 2.115 169 R HA -0.076 4.263 4.340 -0.000 0.000 0.226 169 R C 2.161 178.486 176.300 0.042 0.000 1.100 169 R CA 1.029 57.153 56.100 0.040 0.000 0.980 169 R CB 0.034 30.337 30.300 0.005 0.000 0.875 169 R HN 0.346 nan 8.270 nan 0.000 0.445 170 L N -0.426 120.833 121.223 0.059 0.000 2.209 170 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 170 L C 0.419 177.322 176.870 0.054 0.000 1.094 170 L CA 0.423 55.303 54.840 0.068 0.000 0.790 170 L CB 0.013 42.140 42.059 0.114 0.000 0.932 170 L HN 0.105 nan 8.230 nan 0.000 0.447 171 N N -0.427 118.310 118.700 0.062 0.000 2.664 171 N HA 0.121 4.861 4.740 -0.000 0.000 0.268 171 N C 0.502 176.046 175.510 0.057 0.000 1.222 171 N CA -0.293 52.786 53.050 0.048 0.000 0.805 171 N CB 0.907 39.419 38.487 0.041 0.000 1.399 171 N HN -0.190 nan 8.380 nan 0.000 0.547 172 R N 0.926 121.455 120.500 0.048 0.000 2.152 172 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 172 R C 0.287 176.615 176.300 0.047 0.000 1.117 172 R CA 0.595 56.727 56.100 0.052 0.000 0.981 172 R CB -0.579 29.741 30.300 0.034 0.000 0.870 172 R HN 0.448 nan 8.270 nan 0.000 0.451 173 N N 2.219 120.939 118.700 0.032 0.000 3.245 173 N HA -0.017 4.723 4.740 -0.000 0.000 0.296 173 N C -1.017 174.510 175.510 0.029 0.000 1.254 173 N CA 0.179 53.243 53.050 0.022 0.000 1.190 173 N CB 0.020 38.512 38.487 0.008 0.000 1.460 173 N HN 0.146 nan 8.380 nan 0.000 0.538 174 Q N 1.291 121.118 119.800 0.045 0.000 2.891 174 Q HA 0.256 4.595 4.340 -0.000 0.000 0.242 174 Q C -1.980 174.059 176.000 0.064 0.000 0.959 174 Q CA -1.600 54.232 55.803 0.049 0.000 0.707 174 Q CB 1.805 30.577 28.738 0.056 0.000 1.283 174 Q HN 0.232 nan 8.270 nan 0.000 0.480 175 P HA -0.288 nan 4.420 nan 0.000 0.216 175 P C 1.530 178.972 177.300 0.237 0.000 1.153 175 P CA 1.792 64.981 63.100 0.149 0.000 0.858 175 P CB 0.254 31.983 31.700 0.047 0.000 0.789 176 S N -1.406 114.366 115.700 0.120 0.000 2.382 176 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 176 S C 1.954 176.485 174.600 -0.115 0.000 1.027 176 S CA 1.519 59.731 58.200 0.020 0.000 0.991 176 S CB -1.639 61.569 63.200 0.014 0.000 0.823 176 S HN -0.025 nan 8.310 nan 0.000 0.469 177 V N 2.411 122.268 119.914 -0.096 0.000 2.379 177 V HA 0.013 4.133 4.120 -0.000 0.000 0.245 177 V C 3.157 179.111 176.094 -0.234 0.000 1.044 177 V CA 1.372 63.534 62.300 -0.230 0.000 1.036 177 V CB -1.480 30.307 31.823 -0.060 0.000 0.664 177 V HN 0.654 nan 8.190 nan 0.000 0.453 178 A N 0.088 122.888 122.820 -0.034 0.000 1.940 178 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 178 A C 2.170 179.727 177.584 -0.046 0.000 1.176 178 A CA 2.183 54.267 52.037 0.078 0.000 0.631 178 A CB -0.544 18.592 19.000 0.226 0.000 0.814 178 A HN 0.476 nan 8.150 nan 0.000 0.446 179 L N -0.323 120.786 121.223 -0.190 0.000 2.056 179 L HA -0.023 4.316 4.340 -0.000 0.000 0.207 179 L C 1.092 177.759 176.870 -0.339 0.000 1.078 179 L CA 1.213 55.786 54.840 -0.444 0.000 0.749 179 L CB -0.484 41.065 42.059 -0.851 0.000 0.901 179 L HN 0.275 nan 8.230 nan 0.000 0.433 183 D N 0.695 121.119 120.400 0.040 0.000 2.117 183 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 183 D C 1.815 178.185 176.300 0.117 0.000 0.987 183 D CA 1.853 55.900 54.000 0.078 0.000 0.829 183 D CB -0.110 40.688 40.800 -0.004 0.000 0.961 183 D HN 0.461 nan 8.370 nan 0.000 0.460 184 L N -0.227 121.027 121.223 0.052 0.000 2.017 184 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 184 L C 2.643 179.539 176.870 0.044 0.000 1.073 184 L CA 0.726 55.596 54.840 0.050 0.000 0.745 184 L CB -0.437 41.649 42.059 0.045 0.000 0.894 184 L HN 0.143 nan 8.230 nan 0.000 0.432 185 L N -1.595 119.661 121.223 0.054 0.000 2.046 185 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 185 L C 2.647 179.542 176.870 0.042 0.000 1.077 185 L CA 1.345 56.215 54.840 0.051 0.000 0.747 185 L CB -0.770 41.357 42.059 0.113 0.000 0.896 185 L HN 0.204 nan 8.230 nan 0.000 0.432 186 Y N 1.293 121.611 120.300 0.031 0.000 2.128 186 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 186 Y C 2.527 178.421 175.900 -0.010 0.000 1.154 186 Y CA 1.684 59.818 58.100 0.056 0.000 1.149 186 Y CB -0.196 38.340 38.460 0.127 0.000 0.976 186 Y HN -0.015 nan 8.280 nan 0.000 0.505 187 K N 0.026 120.408 120.400 -0.030 0.000 2.280 187 K HA -0.175 4.144 4.320 -0.000 0.000 0.202 187 K C 1.628 178.117 176.600 -0.185 0.000 1.047 187 K CA 1.638 57.849 56.287 -0.126 0.000 0.942 187 K CB -0.133 32.374 32.500 0.012 0.000 0.739 187 K HN 0.517 nan 8.250 nan 0.000 0.457 188 E N 0.019 120.116 120.200 -0.172 0.000 2.489 188 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 188 E C -0.128 176.299 176.600 -0.289 0.000 1.057 188 E CA -0.120 56.175 56.400 -0.174 0.000 0.866 188 E CB 0.394 30.028 29.700 -0.111 0.000 0.916 188 E HN 0.118 nan 8.360 nan 0.000 0.500 189 R N -0.004 120.194 120.500 -0.504 0.000 3.954 189 R HA -0.143 4.196 4.340 -0.000 0.000 0.422 189 R C -0.560 175.183 176.300 -0.929 0.000 1.091 189 R CA 0.597 56.153 56.100 -0.906 0.000 1.168 189 R CB -1.888 28.119 30.300 -0.488 0.000 1.752 189 R HN 0.212 nan 8.270 nan 0.000 0.547 190 E N 1.150 121.058 120.200 -0.486 0.000 2.346 190 E HA 0.038 4.388 4.350 -0.000 0.000 0.317 190 E C 0.615 177.168 176.600 -0.078 0.000 1.404 190 E CA -0.111 56.161 56.400 -0.214 0.000 1.534 190 E CB -0.256 29.406 29.700 -0.065 0.000 1.309 190 E HN 0.270 nan 8.360 nan 0.000 0.499 191 Y N -0.324 120.055 120.300 0.133 0.000 2.139 191 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 191 Y C 2.257 178.424 175.900 0.446 0.000 1.179 191 Y CA 0.823 59.081 58.100 0.264 0.000 1.161 191 Y CB -0.819 37.698 38.460 0.095 0.000 0.970 191 Y HN 0.119 nan 8.280 nan 0.000 0.511 192 V N 0.248 120.470 119.914 0.513 0.000 2.307 192 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 192 V C -0.414 175.830 176.094 0.250 0.000 1.045 192 V CA 1.864 64.420 62.300 0.427 0.000 1.024 192 V CB -1.626 30.378 31.823 0.301 0.000 0.651 192 V HN 0.282 nan 8.190 nan 0.000 0.449 193 P HA -0.079 nan 4.420 nan 0.000 0.217 193 P C 1.712 179.205 177.300 0.322 0.000 1.151 193 P CA 1.784 65.016 63.100 0.221 0.000 0.828 193 P CB -0.123 31.711 31.700 0.223 0.000 0.788 194 A N 0.412 123.424 122.820 0.321 0.000 1.865 194 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 194 A C 2.442 180.237 177.584 0.352 0.000 1.191 194 A CA 2.091 54.340 52.037 0.354 0.000 0.623 194 A CB -1.386 17.841 19.000 0.377 0.000 0.826 194 A HN 0.044 nan 8.150 nan 0.000 0.444 195 R N -0.484 120.195 120.500 0.298 0.000 2.091 195 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 195 R C 2.368 178.746 176.300 0.131 0.000 1.136 195 R CA 1.934 58.124 56.100 0.151 0.000 0.959 195 R CB -0.360 29.843 30.300 -0.162 0.000 0.856 195 R HN 0.722 nan 8.270 nan 0.000 0.437 196 Q N -0.865 118.983 119.800 0.081 0.000 2.061 196 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 196 Q C 1.917 177.913 176.000 -0.007 0.000 0.984 196 Q CA 1.994 57.785 55.803 -0.020 0.000 0.846 196 Q CB -0.212 28.454 28.738 -0.119 0.000 0.902 196 Q HN 0.448 nan 8.270 nan 0.000 0.421 197 Y N -1.099 119.272 120.300 0.119 0.000 2.293 197 Y HA -0.251 4.298 4.550 -0.000 0.000 0.291 197 Y C 2.055 178.048 175.900 0.154 0.000 1.137 197 Y CA 1.266 59.432 58.100 0.109 0.000 1.202 197 Y CB -0.365 38.148 38.460 0.088 0.000 0.990 197 Y HN 0.208 nan 8.280 nan 0.000 0.537 198 Y N 1.125 121.566 120.300 0.236 0.000 2.114 198 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 198 Y C 2.109 178.151 175.900 0.237 0.000 1.143 198 Y CA 1.922 60.164 58.100 0.237 0.000 1.135 198 Y CB -0.373 38.193 38.460 0.177 0.000 0.980 198 Y HN 0.074 nan 8.280 nan 0.000 0.499 199 D N 0.168 120.755 120.400 0.312 0.000 2.133 199 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 199 D C 2.137 178.456 176.300 0.032 0.000 0.997 199 D CA 1.478 55.572 54.000 0.157 0.000 0.840 199 D CB -0.573 40.279 40.800 0.087 0.000 0.947 199 D HN 0.381 nan 8.370 nan 0.000 0.452 200 L N 0.249 121.497 121.223 0.041 0.000 2.083 200 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 200 L C 2.074 178.940 176.870 -0.006 0.000 1.083 200 L CA 1.284 56.130 54.840 0.010 0.000 0.752 200 L CB -0.671 41.404 42.059 0.027 0.000 0.899 200 L HN -0.013 nan 8.230 nan 0.000 0.433 201 F N 0.319 120.199 119.950 -0.117 0.000 2.146 201 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 201 F C 2.237 177.900 175.800 -0.228 0.000 1.096 201 F CA 1.393 59.278 58.000 -0.192 0.000 1.275 201 F CB -0.820 37.997 39.000 -0.306 0.000 1.008 201 F HN 0.081 nan 8.300 nan 0.000 0.480 202 A N 0.888 123.286 122.820 -0.703 0.000 1.940 202 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 202 A C 1.896 179.228 177.584 -0.420 0.000 1.176 202 A CA 1.504 53.141 52.037 -0.667 0.000 0.631 202 A CB -1.270 17.612 19.000 -0.195 0.000 0.814 202 A HN 0.726 nan 8.150 nan 0.000 0.446 203 Q N -0.459 119.187 119.800 -0.257 0.000 2.292 203 Q HA 0.328 4.667 4.340 -0.000 0.000 0.235 203 Q C 0.654 176.542 176.000 -0.186 0.000 0.910 203 Q CA 0.415 56.117 55.803 -0.168 0.000 0.952 203 Q CB -0.504 28.177 28.738 -0.096 0.000 1.089 203 Q HN 0.359 nan 8.270 nan 0.000 0.431 204 G N -1.312 107.313 108.800 -0.293 0.000 3.443 204 G HA2 0.456 4.416 3.960 -0.000 0.000 0.252 204 G HA3 0.456 4.416 3.960 -0.000 0.000 0.252 204 G C 0.633 175.397 174.900 -0.226 0.000 1.015 204 G CA 0.259 45.218 45.100 -0.235 0.000 0.891 204 G HN 0.654 nan 8.290 nan 0.000 0.510 205 G N 0.032 108.671 108.800 -0.268 0.000 3.405 205 G HA2 0.130 4.090 3.960 -0.000 0.000 0.246 205 G HA3 0.130 4.090 3.960 -0.000 0.000 0.246 205 G C 1.077 175.855 174.900 -0.203 0.000 1.852 205 G CA 0.237 45.225 45.100 -0.186 0.000 1.510 205 G HN 1.370 nan 8.290 nan 0.000 0.570 206 G N 0.159 108.864 108.800 -0.159 0.000 2.825 206 G HA2 0.426 4.386 3.960 -0.000 0.000 0.241 206 G HA3 0.426 4.386 3.960 -0.000 0.000 0.241 206 G C -0.132 174.734 174.900 -0.056 0.000 1.239 206 G CA 1.408 46.471 45.100 -0.061 0.000 0.859 206 G HN 0.848 nan 8.290 nan 0.000 0.598 207 Q N -0.391 119.459 119.800 0.083 0.000 2.574 207 Q HA 0.189 4.529 4.340 -0.000 0.000 0.265 207 Q C -1.000 175.052 176.000 0.088 0.000 0.975 207 Q CA -0.747 55.126 55.803 0.117 0.000 0.923 207 Q CB 2.226 30.973 28.738 0.015 0.000 1.518 207 Q HN 0.870 nan 8.270 nan 0.000 0.401 208 N N -0.936 117.744 118.700 -0.034 0.000 3.102 208 N HA 0.632 5.372 4.740 -0.000 0.000 0.299 208 N C 0.471 175.624 175.510 -0.594 0.000 1.482 208 N CA -0.072 52.836 53.050 -0.237 0.000 0.785 208 N CB 0.029 38.440 38.487 -0.128 0.000 1.680 208 N HN 0.422 nan 8.380 nan 0.000 0.594 209 A N 0.226 122.395 122.820 -1.086 0.000 1.873 209 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 209 A C 2.090 179.460 177.584 -0.356 0.000 1.193 209 A CA 2.095 53.641 52.037 -0.818 0.000 0.629 209 A CB -0.933 17.691 19.000 -0.626 0.000 0.826 209 A HN 0.742 nan 8.150 nan 0.000 0.447 210 R N 0.186 120.527 120.500 -0.265 0.000 2.094 210 R HA -0.192 4.147 4.340 -0.000 0.000 0.239 210 R C 2.496 178.698 176.300 -0.163 0.000 1.137 210 R CA 2.544 58.543 56.100 -0.169 0.000 0.943 210 R CB -0.456 29.759 30.300 -0.141 0.000 0.850 210 R HN 0.663 nan 8.270 nan 0.000 0.433 211 S N 0.329 115.920 115.700 -0.181 0.000 2.402 211 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 211 S C 2.183 176.749 174.600 -0.056 0.000 1.021 211 S CA 0.938 59.065 58.200 -0.123 0.000 0.974 211 S CB -0.418 62.668 63.200 -0.191 0.000 0.800 211 S HN 0.363 nan 8.310 nan 0.000 0.484 212 L N 0.160 121.270 121.223 -0.188 0.000 2.056 212 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 212 L C 2.626 179.379 176.870 -0.195 0.000 1.078 212 L CA 1.022 55.680 54.840 -0.303 0.000 0.749 212 L CB -0.547 41.360 42.059 -0.254 0.000 0.901 212 L HN 0.317 nan 8.230 nan 0.000 0.433 213 L N -0.399 120.735 121.223 -0.147 0.000 2.093 213 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 213 L C 2.258 179.047 176.870 -0.135 0.000 1.085 213 L CA 1.457 56.235 54.840 -0.103 0.000 0.755 213 L CB -0.413 41.610 42.059 -0.060 0.000 0.904 213 L HN 0.137 nan 8.230 nan 0.000 0.435 214 L N -0.338 120.788 121.223 -0.163 0.000 2.046 214 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 214 L C 2.302 178.938 176.870 -0.390 0.000 1.077 214 L CA 2.124 56.797 54.840 -0.277 0.000 0.747 214 L CB -1.482 40.493 42.059 -0.140 0.000 0.896 214 L HN 0.264 nan 8.230 nan 0.000 0.432 215 G N -0.390 108.192 108.800 -0.364 0.000 2.408 215 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 215 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 215 G C 1.657 176.531 174.900 -0.044 0.000 1.150 215 G CA 1.055 45.855 45.100 -0.500 0.000 0.776 215 G HN 0.470 nan 8.290 nan 0.000 0.542 216 I N 0.078 120.681 120.570 0.054 0.000 2.179 216 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 216 I C 3.031 179.151 176.117 0.005 0.000 1.088 216 I CA 1.040 62.379 61.300 0.065 0.000 1.357 216 I CB -0.135 37.870 38.000 0.007 0.000 1.051 216 I HN 0.071 nan 8.210 nan 0.000 0.409 217 R N 0.261 120.719 120.500 -0.070 0.000 2.152 217 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 217 R C 2.242 178.512 176.300 -0.049 0.000 1.117 217 R CA 1.042 57.104 56.100 -0.062 0.000 0.981 217 R CB -0.206 30.000 30.300 -0.157 0.000 0.870 217 R HN 0.367 nan 8.270 nan 0.000 0.451 218 L N -0.232 120.920 121.223 -0.118 0.000 2.072 218 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 218 L C 2.603 179.560 176.870 0.145 0.000 1.079 218 L CA 0.950 55.815 54.840 0.042 0.000 0.752 218 L CB -0.501 41.518 42.059 -0.066 0.000 0.906 218 L HN 0.236 nan 8.230 nan 0.000 0.436 219 A N 0.320 123.165 122.820 0.043 0.000 1.883 219 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 219 A C 2.282 179.907 177.584 0.070 0.000 1.186 219 A CA 1.802 53.874 52.037 0.058 0.000 0.624 219 A CB -0.397 18.593 19.000 -0.018 0.000 0.822 219 A HN 0.312 nan 8.150 nan 0.000 0.444 220 K N -0.565 119.856 120.400 0.034 0.000 2.103 220 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 220 K C 1.853 178.418 176.600 -0.059 0.000 1.048 220 K CA 1.454 57.745 56.287 0.006 0.000 0.930 220 K CB -0.404 32.106 32.500 0.017 0.000 0.716 220 K HN 0.323 nan 8.250 nan 0.000 0.444 221 V N 0.461 120.303 119.914 -0.120 0.000 2.358 221 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 221 V C 1.278 177.114 176.094 -0.430 0.000 1.047 221 V CA 1.535 63.605 62.300 -0.384 0.000 1.035 221 V CB -0.329 31.082 31.823 -0.688 0.000 0.658 221 V HN 0.179 nan 8.190 nan 0.000 0.452 222 F N -0.223 119.673 119.950 -0.089 0.000 2.798 222 F HA 0.318 4.845 4.527 -0.000 0.000 0.291 222 F C 0.898 176.673 175.800 -0.041 0.000 1.174 222 F CA -0.528 57.442 58.000 -0.050 0.000 1.392 222 F CB -0.909 38.076 39.000 -0.026 0.000 0.966 222 F HN 0.161 nan 8.300 nan 0.000 0.509 223 E N 1.417 121.649 120.200 0.053 0.000 2.024 223 E HA -0.288 4.062 4.350 -0.000 0.000 0.171 223 E C -0.430 176.199 176.600 0.047 0.000 1.417 223 E CA 0.392 56.812 56.400 0.032 0.000 0.650 223 E CB -0.805 28.902 29.700 0.010 0.000 1.044 223 E HN 0.279 nan 8.360 nan 0.000 0.308 224 D N 0.354 120.783 120.400 0.048 0.000 2.458 224 D HA 0.149 4.789 4.640 -0.000 0.000 0.258 224 D C 0.846 177.143 176.300 -0.005 0.000 1.134 224 D CA -0.473 53.537 54.000 0.018 0.000 0.915 224 D CB 0.377 41.182 40.800 0.009 0.000 1.028 224 D HN 0.136 nan 8.370 nan 0.000 0.508 225 R N 1.397 121.898 120.500 0.001 0.000 2.120 225 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 225 R C 1.812 178.105 176.300 -0.012 0.000 1.123 225 R CA 1.861 57.964 56.100 0.005 0.000 0.975 225 R CB -0.273 30.034 30.300 0.011 0.000 0.866 225 R HN 0.546 nan 8.270 nan 0.000 0.446 226 D N 0.752 121.132 120.400 -0.032 0.000 2.095 226 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 226 D C 1.981 178.215 176.300 -0.110 0.000 0.990 226 D CA 2.221 56.188 54.000 -0.053 0.000 0.836 226 D CB -1.207 39.560 40.800 -0.056 0.000 0.979 226 D HN 0.432 nan 8.370 nan 0.000 0.447 227 T N -1.922 112.522 114.554 -0.185 0.000 2.684 227 T HA 0.075 4.425 4.350 -0.000 0.000 0.267 227 T C 2.470 176.967 174.700 -0.337 0.000 1.036 227 T CA 2.694 64.553 62.100 -0.401 0.000 1.148 227 T CB -0.639 67.932 68.868 -0.495 0.000 0.863 227 T HN 0.755 nan 8.240 nan 0.000 0.436 228 A N 2.087 124.821 122.820 -0.143 0.000 1.917 228 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 228 A C 2.831 180.442 177.584 0.045 0.000 1.182 228 A CA 2.410 54.438 52.037 -0.014 0.000 0.633 228 A CB -1.445 17.585 19.000 0.050 0.000 0.819 228 A HN 0.873 nan 8.150 nan 0.000 0.448 229 A N -1.362 121.485 122.820 0.046 0.000 1.930 229 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 229 A C 2.447 180.070 177.584 0.066 0.000 1.176 229 A CA 1.878 53.978 52.037 0.106 0.000 0.632 229 A CB -0.826 18.223 19.000 0.082 0.000 0.819 229 A HN 0.572 nan 8.150 nan 0.000 0.445 230 S N -1.413 114.284 115.700 -0.004 0.000 2.348 230 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 230 S C 1.980 176.639 174.600 0.097 0.000 1.033 230 S CA 1.494 59.700 58.200 0.010 0.000 1.010 230 S CB -0.563 62.596 63.200 -0.067 0.000 0.891 230 S HN 0.540 nan 8.310 nan 0.000 0.442 231 Y N 1.840 122.116 120.300 -0.040 0.000 2.207 231 Y HA 0.020 4.570 4.550 -0.000 0.000 0.287 231 Y C 2.801 178.587 175.900 -0.191 0.000 1.156 231 Y CA 0.508 58.561 58.100 -0.079 0.000 1.182 231 Y CB -1.456 36.952 38.460 -0.087 0.000 0.979 231 Y HN 0.422 nan 8.280 nan 0.000 0.521 232 G N -0.816 107.887 108.800 -0.162 0.000 2.448 232 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 232 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 232 G C 1.748 176.636 174.900 -0.019 0.000 1.127 232 G CA 0.703 45.473 45.100 -0.551 0.000 0.766 232 G HN 0.335 nan 8.290 nan 0.000 0.552 233 L N 0.008 121.270 121.223 0.066 0.000 2.007 233 L HA 0.071 4.410 4.340 -0.000 0.000 0.205 233 L C 2.852 179.752 176.870 0.050 0.000 1.073 233 L CA 1.943 56.837 54.840 0.089 0.000 0.744 233 L CB -0.699 41.409 42.059 0.081 0.000 0.898 233 L HN 0.250 nan 8.230 nan 0.000 0.435 234 Q N -1.025 118.817 119.800 0.070 0.000 2.152 234 Q HA -0.261 4.078 4.340 -0.000 0.000 0.206 234 Q C 2.221 178.269 176.000 0.079 0.000 0.985 234 Q CA 2.025 57.871 55.803 0.071 0.000 0.863 234 Q CB -0.219 28.588 28.738 0.116 0.000 0.904 234 Q HN 0.441 nan 8.270 nan 0.000 0.422 235 L N 0.891 122.159 121.223 0.074 0.000 2.093 235 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 235 L C 2.424 179.252 176.870 -0.070 0.000 1.085 235 L CA 2.573 57.485 54.840 0.121 0.000 0.755 235 L CB -0.563 41.528 42.059 0.054 0.000 0.904 235 L HN 0.062 nan 8.230 nan 0.000 0.435 236 K N -0.304 119.958 120.400 -0.230 0.000 2.167 236 K HA -0.095 4.224 4.320 -0.000 0.000 0.203 236 K C 2.337 178.706 176.600 -0.385 0.000 1.052 236 K CA 1.354 57.199 56.287 -0.736 0.000 0.956 236 K CB -0.741 31.581 32.500 -0.295 0.000 0.735 236 K HN 0.497 nan 8.250 nan 0.000 0.451 237 R N -0.266 120.126 120.500 -0.179 0.000 2.075 237 R HA 0.134 4.473 4.340 -0.000 0.000 0.226 237 R C 1.996 178.187 176.300 -0.181 0.000 1.114 237 R CA 1.309 57.328 56.100 -0.135 0.000 0.972 237 R CB -0.134 30.123 30.300 -0.072 0.000 0.869 237 R HN 0.421 nan 8.270 nan 0.000 0.437 238 L N -1.185 119.900 121.223 -0.229 0.000 2.556 238 L HA 0.134 4.474 4.340 -0.000 0.000 0.226 238 L C 0.230 176.649 176.870 -0.752 0.000 1.089 238 L CA 0.196 54.742 54.840 -0.491 0.000 0.864 238 L CB 0.508 42.193 42.059 -0.623 0.000 1.067 238 L HN 0.164 nan 8.230 nan 0.000 0.477 239 Y N -0.795 119.447 120.300 -0.097 0.000 2.629 239 Y HA 0.254 4.804 4.550 -0.000 0.000 0.282 239 Y C -1.507 174.339 175.900 -0.089 0.000 0.994 239 Y CA -1.791 56.274 58.100 -0.058 0.000 1.126 239 Y CB -0.196 38.255 38.460 -0.014 0.000 1.187 239 Y HN -0.053 nan 8.280 nan 0.000 0.600 240 P HA -0.162 nan 4.420 nan 0.000 0.218 240 P C 1.350 178.704 177.300 0.090 0.000 1.146 240 P CA 1.807 64.818 63.100 -0.148 0.000 0.813 240 P CB 0.315 31.934 31.700 -0.136 0.000 0.778 241 G N -0.509 108.353 108.800 0.104 0.000 3.233 241 G HA2 0.090 4.050 3.960 -0.000 0.000 0.234 241 G HA3 0.090 4.050 3.960 -0.000 0.000 0.234 241 G C 0.470 175.463 174.900 0.155 0.000 1.137 241 G CA 0.088 45.265 45.100 0.129 0.000 0.763 241 G HN 0.422 nan 8.290 nan 0.000 0.549 242 S N -0.121 115.701 115.700 0.202 0.000 2.603 242 S HA 0.286 4.755 4.470 -0.000 0.000 0.268 242 S C 1.263 175.962 174.600 0.165 0.000 1.317 242 S CA -0.618 57.687 58.200 0.176 0.000 1.012 242 S CB 1.663 64.972 63.200 0.181 0.000 0.926 242 S HN 0.079 nan 8.310 nan 0.000 0.539 243 L N 0.887 122.174 121.223 0.107 0.000 2.141 243 L HA 0.096 4.435 4.340 -0.000 0.000 0.209 243 L C 2.100 179.026 176.870 0.093 0.000 1.094 243 L CA 1.790 56.682 54.840 0.086 0.000 0.763 243 L CB -1.365 40.727 42.059 0.055 0.000 0.908 243 L HN 0.813 nan 8.230 nan 0.000 0.437 244 E N -1.031 119.224 120.200 0.091 0.000 2.058 244 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 244 E C 2.013 178.723 176.600 0.182 0.000 0.997 244 E CA 1.893 58.346 56.400 0.090 0.000 0.801 244 E CB -0.620 29.092 29.700 0.020 0.000 0.746 244 E HN 0.642 nan 8.360 nan 0.000 0.450 245 Y N 1.385 121.754 120.300 0.115 0.000 2.293 245 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 245 Y C 2.314 178.333 175.900 0.199 0.000 1.137 245 Y CA 1.872 60.090 58.100 0.197 0.000 1.202 245 Y CB -0.218 38.351 38.460 0.182 0.000 0.990 245 Y HN 0.085 nan 8.280 nan 0.000 0.537 246 Q N 0.305 120.130 119.800 0.042 0.000 2.050 246 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 246 Q C 1.903 177.854 176.000 -0.083 0.000 0.980 246 Q CA 2.267 58.033 55.803 -0.062 0.000 0.840 246 Q CB -0.170 28.585 28.738 0.028 0.000 0.898 246 Q HN 0.654 nan 8.270 nan 0.000 0.424 247 E N -0.110 120.091 120.200 0.002 0.000 2.077 247 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 247 E C 1.811 178.426 176.600 0.024 0.000 0.989 247 E CA 0.988 57.398 56.400 0.015 0.000 0.800 247 E CB -0.316 29.416 29.700 0.054 0.000 0.746 247 E HN 0.360 nan 8.360 nan 0.000 0.452 248 F N 2.573 122.464 119.950 -0.098 0.000 2.120 248 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 248 F C 2.073 177.787 175.800 -0.143 0.000 1.095 248 F CA 1.770 59.716 58.000 -0.089 0.000 1.249 248 F CB -0.336 38.639 39.000 -0.042 0.000 0.995 248 F HN -0.066 nan 8.300 nan 0.000 0.480 249 Q N 0.073 119.567 119.800 -0.510 0.000 2.170 249 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 249 Q C 2.081 177.868 176.000 -0.357 0.000 0.976 249 Q CA 1.255 56.717 55.803 -0.568 0.000 0.858 249 Q CB -0.568 27.889 28.738 -0.469 0.000 0.907 249 Q HN 0.508 nan 8.270 nan 0.000 0.433 250 A N 1.190 123.874 122.820 -0.227 0.000 2.258 250 A HA -0.067 4.252 4.320 -0.000 0.000 0.206 250 A C 0.561 178.065 177.584 -0.134 0.000 1.222 250 A CA 0.743 52.695 52.037 -0.140 0.000 0.822 250 A CB -0.510 18.443 19.000 -0.078 0.000 0.804 250 A HN 0.468 nan 8.150 nan 0.000 0.483 251 E N -1.449 118.620 120.200 -0.218 0.000 2.586 251 E HA -0.231 4.118 4.350 -0.000 0.000 0.259 251 E C 0.208 176.777 176.600 -0.050 0.000 1.107 251 E CA 1.363 57.661 56.400 -0.172 0.000 0.754 251 E CB -1.793 27.831 29.700 -0.126 0.000 1.335 251 E HN 0.771 nan 8.360 nan 0.000 0.411 252 K N 0.000 120.395 120.400 -0.008 0.000 2.780 252 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 252 K CA 0.000 56.319 56.287 0.054 0.000 0.838 252 K CB 0.000 32.531 32.500 0.051 0.000 1.064 252 K HN 0.000 nan 8.250 nan 0.000 0.543