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 3ek2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGFLDGKRIL LTGLLSNRSI AYGIAKACKR EGAELAFTYV GDRFKDRITE DATA SEQUENCE FAAEFGSELV FPCDVADDAQ IDALFASLKT HWDSLDGLVH SIGFAPREAI DATA SEQUENCE AGDFLDGLTR ENFRIAHDIS AYSFPALAKA ALPMLSDDAS LLTLSYLGAE DATA SEQUENCE RAIPNYNTMG LAKAALEASV RYLAVSLGAK GVRVNAISAG PIXXXXXSGI DATA SEQUENCE KSFGKILDFV ESNSPLKRNV TIEQVGNAGA FLLSDLASGV TAEVMHVDSG DATA SEQUENCE FNAVVGGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 G N 0.312 109.106 108.800 -0.010 0.000 2.491 2 G HA2 0.417 4.378 3.960 0.001 0.000 0.238 2 G HA3 0.417 4.378 3.960 0.001 0.000 0.238 2 G C 0.415 175.294 174.900 -0.035 0.000 1.277 2 G CA 0.317 45.372 45.100 -0.075 0.000 0.851 2 G HN 1.460 nan 8.290 nan 0.000 0.573 3 F N -0.263 119.700 119.950 0.021 0.000 2.802 3 F HA 0.288 4.815 4.527 0.001 0.000 0.300 3 F C 1.157 176.959 175.800 0.003 0.000 1.168 3 F CA -0.038 57.974 58.000 0.020 0.000 1.433 3 F CB -0.092 38.933 39.000 0.042 0.000 1.115 3 F HN 0.184 nan 8.300 nan 0.000 0.582 4 L N 0.688 121.878 121.223 -0.054 0.000 3.110 4 L HA 0.230 4.571 4.340 0.001 0.000 0.266 4 L C -0.195 176.644 176.870 -0.052 0.000 1.257 4 L CA -0.485 54.339 54.840 -0.026 0.000 1.038 4 L CB -0.330 41.676 42.059 -0.089 0.000 1.395 4 L HN -0.029 nan 8.230 nan 0.000 0.566 5 D N 0.659 121.038 120.400 -0.034 0.000 2.487 5 D HA 0.236 4.877 4.640 0.001 0.000 0.243 5 D C 1.419 177.693 176.300 -0.043 0.000 1.154 5 D CA 1.658 55.636 54.000 -0.037 0.000 0.876 5 D CB 0.776 41.567 40.800 -0.016 0.000 1.161 5 D HN 0.336 nan 8.370 nan 0.000 0.478 6 G N 3.307 112.072 108.800 -0.059 0.000 2.205 6 G HA2 -0.268 3.692 3.960 0.001 0.000 0.261 6 G HA3 -0.268 3.692 3.960 0.001 0.000 0.261 6 G C 0.244 175.068 174.900 -0.126 0.000 0.980 6 G CA 0.177 45.229 45.100 -0.079 0.000 0.632 6 G HN 0.552 nan 8.290 nan 0.000 0.533 7 K N 0.862 121.191 120.400 -0.119 0.000 2.350 7 K HA 0.372 4.693 4.320 0.001 0.000 0.279 7 K C 0.567 177.020 176.600 -0.246 0.000 1.027 7 K CA -0.159 56.035 56.287 -0.155 0.000 0.969 7 K CB 0.770 33.210 32.500 -0.099 0.000 0.954 7 K HN 0.391 nan 8.250 nan 0.000 0.474 8 R N 2.926 123.195 120.500 -0.386 0.000 2.265 8 R HA 0.461 4.802 4.340 0.001 0.000 0.328 8 R C -0.129 175.946 176.300 -0.376 0.000 0.969 8 R CA -0.341 55.340 56.100 -0.699 0.000 0.832 8 R CB 0.656 30.060 30.300 -1.493 0.000 1.139 8 R HN 0.468 nan 8.270 nan 0.000 0.457 9 I N 3.984 124.486 120.570 -0.113 0.000 2.498 9 I HA 0.264 4.434 4.170 0.001 0.000 0.290 9 I C -0.954 175.257 176.117 0.158 0.000 1.032 9 I CA -1.186 60.136 61.300 0.038 0.000 1.073 9 I CB 2.030 40.005 38.000 -0.042 0.000 1.251 9 I HN 0.304 nan 8.210 nan 0.000 0.426 10 L N 7.574 128.897 121.223 0.167 0.000 2.282 10 L HA 0.589 4.930 4.340 0.001 0.000 0.288 10 L C -1.268 175.590 176.870 -0.020 0.000 1.033 10 L CA -0.086 54.797 54.840 0.072 0.000 0.807 10 L CB 1.135 43.285 42.059 0.151 0.000 1.209 10 L HN 0.427 nan 8.230 nan 0.000 0.423 11 L N 4.446 125.579 121.223 -0.150 0.000 2.333 11 L HA 0.640 4.981 4.340 0.001 0.000 0.280 11 L C 0.239 177.130 176.870 0.035 0.000 1.004 11 L CA -0.259 54.532 54.840 -0.082 0.000 0.820 11 L CB 2.063 44.016 42.059 -0.177 0.000 1.247 11 L HN 0.760 nan 8.230 nan 0.000 0.416 12 T N -1.314 113.272 114.554 0.052 0.000 2.943 12 T HA 0.650 5.001 4.350 0.001 0.000 0.284 12 T C 0.883 175.595 174.700 0.020 0.000 1.015 12 T CA -0.061 62.069 62.100 0.051 0.000 1.042 12 T CB 1.676 70.552 68.868 0.013 0.000 1.055 12 T HN 1.013 nan 8.240 nan 0.000 0.500 13 G N 0.637 109.439 108.800 0.004 0.000 2.136 13 G HA2 -0.207 3.754 3.960 0.001 0.000 0.242 13 G HA3 -0.207 3.754 3.960 0.001 0.000 0.242 13 G C -0.075 174.811 174.900 -0.023 0.000 0.989 13 G CA 0.104 45.177 45.100 -0.044 0.000 0.682 13 G HN 1.022 nan 8.290 nan 0.000 0.522 14 L N 0.789 122.040 121.223 0.047 0.000 2.363 14 L HA 0.583 4.924 4.340 0.001 0.000 0.286 14 L C 1.374 178.217 176.870 -0.045 0.000 1.106 14 L CA -0.539 54.312 54.840 0.018 0.000 0.859 14 L CB 0.244 42.372 42.059 0.115 0.000 1.223 14 L HN 0.203 nan 8.230 nan 0.000 0.446 15 L N 3.137 124.294 121.223 -0.111 0.000 2.642 15 L HA 0.279 4.620 4.340 0.001 0.000 0.233 15 L C 0.601 177.530 176.870 0.098 0.000 1.077 15 L CA 0.114 54.909 54.840 -0.075 0.000 0.879 15 L CB 0.406 42.352 42.059 -0.188 0.000 1.151 15 L HN 0.707 nan 8.230 nan 0.000 0.495 16 S N -1.690 113.935 115.700 -0.125 0.000 2.643 16 S HA 0.180 4.650 4.470 0.001 0.000 0.270 16 S C -0.106 174.278 174.600 -0.360 0.000 1.166 16 S CA -0.466 57.689 58.200 -0.076 0.000 0.815 16 S CB 0.952 64.161 63.200 0.016 0.000 1.139 16 S HN 0.147 nan 8.310 nan 0.000 0.472 17 N N 0.321 118.808 118.700 -0.354 0.000 2.461 17 N HA 0.039 4.779 4.740 0.001 0.000 0.188 17 N C 0.806 175.993 175.510 -0.539 0.000 1.134 17 N CA 0.033 52.502 53.050 -0.968 0.000 0.878 17 N CB -0.344 37.669 38.487 -0.790 0.000 0.972 17 N HN 0.469 nan 8.380 nan 0.000 0.456 18 R N -0.191 120.178 120.500 -0.219 0.000 2.312 18 R HA 0.245 4.585 4.340 0.001 0.000 0.205 18 R C 0.082 176.373 176.300 -0.014 0.000 0.904 18 R CA -0.084 55.973 56.100 -0.072 0.000 1.052 18 R CB -0.302 29.975 30.300 -0.038 0.000 1.014 18 R HN 0.105 nan 8.270 nan 0.000 0.503 19 S N 1.254 116.939 115.700 -0.026 0.000 2.563 19 S HA 0.063 4.534 4.470 0.001 0.000 0.284 19 S C 1.836 176.485 174.600 0.082 0.000 1.331 19 S CA -0.162 58.048 58.200 0.017 0.000 1.047 19 S CB 0.652 63.850 63.200 -0.003 0.000 0.859 19 S HN 0.103 nan 8.310 nan 0.000 0.514 20 I N 2.087 122.688 120.570 0.051 0.000 2.286 20 I HA -0.240 3.931 4.170 0.001 0.000 0.248 20 I C 2.434 178.591 176.117 0.066 0.000 1.115 20 I CA 1.367 62.704 61.300 0.061 0.000 1.392 20 I CB -0.426 37.597 38.000 0.038 0.000 1.065 20 I HN 0.789 nan 8.210 nan 0.000 0.418 21 A N -0.100 122.751 122.820 0.052 0.000 1.972 21 A HA -0.277 4.044 4.320 0.001 0.000 0.219 21 A C 2.251 179.878 177.584 0.071 0.000 1.169 21 A CA 1.397 53.463 52.037 0.048 0.000 0.635 21 A CB -0.928 18.101 19.000 0.047 0.000 0.810 21 A HN 0.527 nan 8.150 nan 0.000 0.446 22 Y N 0.672 120.963 120.300 -0.015 0.000 2.145 22 Y HA -0.060 4.491 4.550 0.001 0.000 0.286 22 Y C 2.474 178.414 175.900 0.067 0.000 1.145 22 Y CA 1.561 59.679 58.100 0.029 0.000 1.148 22 Y CB -0.657 37.808 38.460 0.009 0.000 0.981 22 Y HN 0.252 nan 8.280 nan 0.000 0.507 23 G N 0.448 109.371 108.800 0.204 0.000 2.440 23 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 23 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 23 G C 1.679 176.590 174.900 0.018 0.000 1.154 23 G CA 1.383 46.554 45.100 0.118 0.000 0.767 23 G HN 0.504 nan 8.290 nan 0.000 0.552 24 I N 1.299 121.870 120.570 0.002 0.000 2.226 24 I HA -0.153 4.017 4.170 0.001 0.000 0.245 24 I C 3.291 179.334 176.117 -0.122 0.000 1.100 24 I CA 0.914 62.197 61.300 -0.028 0.000 1.374 24 I CB -0.265 37.728 38.000 -0.011 0.000 1.057 24 I HN 0.246 nan 8.210 nan 0.000 0.413 25 A N 0.930 123.607 122.820 -0.239 0.000 1.877 25 A HA -0.222 4.099 4.320 0.001 0.000 0.216 25 A C 2.350 179.625 177.584 -0.516 0.000 1.186 25 A CA 1.614 53.347 52.037 -0.507 0.000 0.620 25 A CB -0.478 18.014 19.000 -0.847 0.000 0.822 25 A HN 0.288 nan 8.150 nan 0.000 0.443 26 K N -0.471 119.727 120.400 -0.337 0.000 2.032 26 K HA -0.150 4.171 4.320 0.001 0.000 0.209 26 K C 2.310 178.905 176.600 -0.008 0.000 1.048 26 K CA 1.304 57.593 56.287 0.003 0.000 0.927 26 K CB -0.336 32.183 32.500 0.031 0.000 0.712 26 K HN 0.462 nan 8.250 nan 0.000 0.441 27 A N 0.813 123.612 122.820 -0.036 0.000 1.898 27 A HA -0.162 4.159 4.320 0.001 0.000 0.216 27 A C 2.431 179.963 177.584 -0.087 0.000 1.181 27 A CA 1.387 53.409 52.037 -0.026 0.000 0.620 27 A CB -0.850 18.165 19.000 0.024 0.000 0.819 27 A HN 0.412 nan 8.150 nan 0.000 0.442 28 C N -0.862 118.379 119.300 -0.098 0.000 2.432 28 C HA -0.045 4.416 4.460 0.001 0.000 0.277 28 C C 2.703 177.626 174.990 -0.112 0.000 1.249 28 C CA 1.503 60.450 59.018 -0.118 0.000 1.725 28 C CB -0.808 26.864 27.740 -0.115 0.000 2.028 28 C HN 0.689 nan 8.230 nan 0.000 0.477 29 K N 1.321 121.680 120.400 -0.068 0.000 2.026 29 K HA -0.137 4.184 4.320 0.001 0.000 0.208 29 K C 2.307 178.904 176.600 -0.005 0.000 1.048 29 K CA 1.415 57.712 56.287 0.018 0.000 0.929 29 K CB -0.511 32.096 32.500 0.178 0.000 0.713 29 K HN 0.362 nan 8.250 nan 0.000 0.439 30 R N 0.348 120.838 120.500 -0.017 0.000 2.117 30 R HA -0.134 4.207 4.340 0.001 0.000 0.243 30 R C 0.798 177.024 176.300 -0.123 0.000 1.143 30 R CA 1.717 57.790 56.100 -0.045 0.000 0.968 30 R CB -0.056 30.221 30.300 -0.038 0.000 0.863 30 R HN 0.201 nan 8.270 nan 0.000 0.444 31 E N -1.091 118.972 120.200 -0.229 0.000 2.437 31 E HA 0.079 4.429 4.350 0.001 0.000 0.189 31 E C 0.704 177.162 176.600 -0.237 0.000 1.054 31 E CA 0.701 56.873 56.400 -0.380 0.000 0.874 31 E CB 0.971 30.154 29.700 -0.860 0.000 1.011 31 E HN 0.633 nan 8.360 nan 0.000 0.474 32 G N 0.740 109.460 108.800 -0.133 0.000 2.154 32 G HA2 -0.210 3.751 3.960 0.001 0.000 0.186 32 G HA3 -0.210 3.751 3.960 0.001 0.000 0.186 32 G C 0.459 175.321 174.900 -0.063 0.000 1.000 32 G CA -0.038 45.016 45.100 -0.076 0.000 0.664 32 G HN 0.469 nan 8.290 nan 0.000 0.513 33 A N -0.073 122.703 122.820 -0.073 0.000 2.351 33 A HA 0.692 5.013 4.320 0.001 0.000 0.257 33 A C 0.329 177.898 177.584 -0.025 0.000 1.087 33 A CA 0.007 52.003 52.037 -0.069 0.000 0.798 33 A CB 0.435 19.385 19.000 -0.084 0.000 1.033 33 A HN 0.450 nan 8.150 nan 0.000 0.488 34 E N 0.596 120.774 120.200 -0.037 0.000 2.197 34 E HA 0.529 4.879 4.350 0.001 0.000 0.281 34 E C -1.106 175.574 176.600 0.132 0.000 0.995 34 E CA -0.204 56.235 56.400 0.064 0.000 0.808 34 E CB 1.366 31.098 29.700 0.053 0.000 1.093 34 E HN 0.520 nan 8.360 nan 0.000 0.394 35 L N 1.646 122.999 121.223 0.217 0.000 2.342 35 L HA 0.813 5.154 4.340 0.001 0.000 0.271 35 L C -0.336 176.603 176.870 0.115 0.000 1.008 35 L CA -0.965 53.923 54.840 0.080 0.000 0.818 35 L CB 1.786 43.754 42.059 -0.151 0.000 1.296 35 L HN 0.569 nan 8.230 nan 0.000 0.427 36 A N 1.747 124.478 122.820 -0.149 0.000 2.454 36 A HA 0.916 5.237 4.320 0.001 0.000 0.302 36 A C -1.514 175.806 177.584 -0.441 0.000 1.079 36 A CA -0.373 51.574 52.037 -0.150 0.000 0.731 36 A CB 1.421 20.274 19.000 -0.245 0.000 1.299 36 A HN 0.493 nan 8.150 nan 0.000 0.413 37 F N -0.042 120.009 119.950 0.168 0.000 2.588 37 F HA 0.648 5.176 4.527 0.001 0.000 0.314 37 F C 0.823 176.766 175.800 0.239 0.000 1.069 37 F CA -0.287 57.821 58.000 0.179 0.000 0.931 37 F CB 2.741 41.850 39.000 0.183 0.000 1.260 37 F HN 0.681 nan 8.300 nan 0.000 0.465 38 T N -0.958 113.816 114.554 0.368 0.000 2.952 38 T HA 0.796 5.147 4.350 0.001 0.000 0.286 38 T C -1.183 173.731 174.700 0.357 0.000 1.024 38 T CA -0.634 61.632 62.100 0.275 0.000 1.029 38 T CB 1.950 70.871 68.868 0.088 0.000 1.094 38 T HN 0.674 nan 8.240 nan 0.000 0.515 39 Y N -1.950 118.437 120.300 0.145 0.000 2.638 39 Y HA 0.707 5.258 4.550 0.001 0.000 0.335 39 Y C -1.920 174.021 175.900 0.068 0.000 1.155 39 Y CA -1.689 56.490 58.100 0.133 0.000 1.046 39 Y CB 0.925 39.554 38.460 0.283 0.000 1.303 39 Y HN 0.491 nan 8.280 nan 0.000 0.460 40 V N 2.633 122.610 119.914 0.106 0.000 2.350 40 V HA 0.809 4.930 4.120 0.001 0.000 0.285 40 V C 0.262 176.442 176.094 0.144 0.000 1.014 40 V CA -0.033 62.268 62.300 0.001 0.000 0.831 40 V CB 0.408 32.194 31.823 -0.062 0.000 1.000 40 V HN 1.503 nan 8.190 nan 0.000 0.433 41 G N 3.868 112.749 108.800 0.136 0.000 3.055 41 G HA2 -0.138 3.823 3.960 0.001 0.000 0.686 41 G HA3 -0.138 3.823 3.960 0.001 0.000 0.686 41 G C -0.009 175.094 174.900 0.337 0.000 1.087 41 G CA -0.021 45.187 45.100 0.180 0.000 0.779 41 G HN 0.819 nan 8.290 nan 0.000 0.599 42 D N 0.910 121.458 120.400 0.247 0.000 2.265 42 D HA -0.035 4.605 4.640 0.001 0.000 0.208 42 D C 2.741 179.120 176.300 0.131 0.000 0.977 42 D CA 2.816 56.953 54.000 0.228 0.000 0.871 42 D CB 0.081 40.959 40.800 0.129 0.000 0.925 42 D HN 0.988 nan 8.370 nan 0.000 0.485 43 R N -0.484 120.096 120.500 0.133 0.000 2.285 43 R HA -0.012 4.328 4.340 0.001 0.000 0.213 43 R C 1.760 178.134 176.300 0.122 0.000 1.068 43 R CA 1.252 57.409 56.100 0.095 0.000 1.004 43 R CB -1.543 28.814 30.300 0.094 0.000 0.873 43 R HN 0.444 nan 8.270 nan 0.000 0.467 44 F N -0.172 119.791 119.950 0.021 0.000 2.678 44 F HA 0.269 4.797 4.527 0.001 0.000 0.305 44 F C 2.071 177.735 175.800 -0.227 0.000 1.090 44 F CA -0.126 57.861 58.000 -0.022 0.000 1.272 44 F CB 0.515 39.567 39.000 0.087 0.000 1.060 44 F HN 0.136 nan 8.300 nan 0.000 0.576 45 K N 0.490 120.680 120.400 -0.350 0.000 2.032 45 K HA -0.215 4.106 4.320 0.001 0.000 0.209 45 K C 1.378 177.667 176.600 -0.518 0.000 1.048 45 K CA 2.313 58.150 56.287 -0.749 0.000 0.927 45 K CB -0.165 32.047 32.500 -0.480 0.000 0.712 45 K HN 0.152 nan 8.250 nan 0.000 0.441 46 D N 0.078 120.252 120.400 -0.376 0.000 2.104 46 D HA -0.135 4.506 4.640 0.001 0.000 0.194 46 D C 2.074 178.117 176.300 -0.428 0.000 0.994 46 D CA 1.214 55.013 54.000 -0.334 0.000 0.830 46 D CB -0.077 40.571 40.800 -0.254 0.000 0.959 46 D HN 0.234 nan 8.370 nan 0.000 0.452 47 R N -0.277 119.856 120.500 -0.612 0.000 2.092 47 R HA -0.041 4.300 4.340 0.001 0.000 0.231 47 R C 2.198 178.164 176.300 -0.557 0.000 1.119 47 R CA 0.473 56.120 56.100 -0.755 0.000 0.970 47 R CB -0.239 29.356 30.300 -1.175 0.000 0.864 47 R HN 0.146 nan 8.270 nan 0.000 0.440 48 I N 0.664 120.959 120.570 -0.458 0.000 2.439 48 I HA -0.170 4.001 4.170 0.001 0.000 0.251 48 I C 1.559 177.599 176.117 -0.127 0.000 1.139 48 I CA 1.661 62.961 61.300 0.000 0.000 1.438 48 I CB -0.192 37.931 38.000 0.204 0.000 1.085 48 I HN 0.056 nan 8.210 nan 0.000 0.427 49 T N 0.476 114.881 114.554 -0.249 0.000 2.788 49 T HA -0.186 4.165 4.350 0.001 0.000 0.268 49 T C 1.709 176.285 174.700 -0.207 0.000 1.044 49 T CA 1.792 63.764 62.100 -0.213 0.000 1.139 49 T CB -0.279 68.452 68.868 -0.228 0.000 0.867 49 T HN 0.480 nan 8.240 nan 0.000 0.454 50 E N 0.312 120.342 120.200 -0.283 0.000 2.051 50 E HA -0.090 4.260 4.350 0.001 0.000 0.192 50 E C 1.918 178.341 176.600 -0.295 0.000 0.991 50 E CA 1.064 57.268 56.400 -0.326 0.000 0.799 50 E CB -0.288 29.130 29.700 -0.470 0.000 0.748 50 E HN 0.427 nan 8.360 nan 0.000 0.449 51 F N 1.029 120.865 119.950 -0.189 0.000 2.134 51 F HA -0.158 4.370 4.527 0.001 0.000 0.299 51 F C 2.447 178.105 175.800 -0.236 0.000 1.097 51 F CA 1.094 59.001 58.000 -0.155 0.000 1.264 51 F CB -0.812 38.143 39.000 -0.075 0.000 1.001 51 F HN 0.002 nan 8.300 nan 0.000 0.479 52 A N 0.070 122.773 122.820 -0.194 0.000 1.883 52 A HA -0.138 4.183 4.320 0.001 0.000 0.217 52 A C 2.453 180.063 177.584 0.045 0.000 1.186 52 A CA 2.026 53.947 52.037 -0.195 0.000 0.624 52 A CB -1.390 17.560 19.000 -0.083 0.000 0.822 52 A HN 0.314 nan 8.150 nan 0.000 0.444 53 A N -0.223 122.574 122.820 -0.038 0.000 1.940 53 A HA -0.213 4.108 4.320 0.001 0.000 0.219 53 A C 2.012 179.557 177.584 -0.064 0.000 1.176 53 A CA 1.914 53.928 52.037 -0.038 0.000 0.631 53 A CB -0.600 18.349 19.000 -0.085 0.000 0.814 53 A HN 0.744 nan 8.150 nan 0.000 0.446 54 E N -1.291 118.819 120.200 -0.151 0.000 2.160 54 E HA -0.184 4.166 4.350 0.001 0.000 0.195 54 E C 0.567 176.917 176.600 -0.417 0.000 0.991 54 E CA 1.158 57.371 56.400 -0.310 0.000 0.810 54 E CB -0.189 29.267 29.700 -0.405 0.000 0.742 54 E HN 0.609 nan 8.360 nan 0.000 0.466 55 F N -0.196 119.799 119.950 0.075 0.000 2.639 55 F HA 0.370 4.897 4.527 0.001 0.000 0.300 55 F C 1.149 177.029 175.800 0.133 0.000 1.109 55 F CA 0.319 58.392 58.000 0.122 0.000 1.335 55 F CB 1.021 40.166 39.000 0.242 0.000 1.014 55 F HN 0.122 nan 8.300 nan 0.000 0.537 56 G N 1.003 109.914 108.800 0.184 0.000 2.225 56 G HA2 -0.199 3.762 3.960 0.001 0.000 0.264 56 G HA3 -0.199 3.762 3.960 0.001 0.000 0.264 56 G C 0.070 175.079 174.900 0.181 0.000 1.060 56 G CA 0.397 45.584 45.100 0.144 0.000 0.833 56 G HN 0.520 nan 8.290 nan 0.000 0.498 57 S N -1.413 114.410 115.700 0.206 0.000 2.570 57 S HA 0.703 5.174 4.470 0.001 0.000 0.286 57 S C 0.541 175.215 174.600 0.122 0.000 1.099 57 S CA -0.164 58.169 58.200 0.222 0.000 0.913 57 S CB 1.658 65.100 63.200 0.404 0.000 1.085 57 S HN 0.260 nan 8.310 nan 0.000 0.480 58 E N 2.132 122.368 120.200 0.061 0.000 2.562 58 E HA 0.262 4.612 4.350 0.001 0.000 0.214 58 E C -0.687 175.831 176.600 -0.137 0.000 0.979 58 E CA 0.042 56.423 56.400 -0.032 0.000 1.002 58 E CB 0.566 30.244 29.700 -0.037 0.000 1.048 58 E HN 0.488 nan 8.360 nan 0.000 0.488 59 L N 2.699 123.854 121.223 -0.113 0.000 2.272 59 L HA 0.327 4.667 4.340 0.001 0.000 0.284 59 L C -0.338 176.377 176.870 -0.259 0.000 1.045 59 L CA -0.812 53.823 54.840 -0.342 0.000 0.842 59 L CB 0.936 42.831 42.059 -0.273 0.000 1.224 59 L HN -0.129 nan 8.230 nan 0.000 0.430 60 V N 0.039 119.593 119.914 -0.600 0.000 2.876 60 V HA 0.714 4.834 4.120 0.001 0.000 0.312 60 V C -1.006 174.722 176.094 -0.611 0.000 1.085 60 V CA -0.745 61.402 62.300 -0.255 0.000 0.945 60 V CB 2.185 34.003 31.823 -0.009 0.000 1.017 60 V HN 0.417 nan 8.190 nan 0.000 0.428 61 F N 2.976 123.067 119.950 0.235 0.000 2.596 61 F HA 0.723 5.250 4.527 0.001 0.000 0.311 61 F C -2.699 172.905 175.800 -0.326 0.000 1.116 61 F CA -2.004 56.003 58.000 0.011 0.000 0.957 61 F CB 2.721 41.651 39.000 -0.118 0.000 1.250 61 F HN 0.382 nan 8.300 nan 0.000 0.444 62 P HA 0.178 nan 4.420 nan 0.000 0.276 62 P C -0.757 176.340 177.300 -0.339 0.000 1.230 62 P CA -0.106 62.520 63.100 -0.791 0.000 0.776 62 P CB 1.527 32.918 31.700 -0.515 0.000 0.888 63 C N 3.918 123.040 119.300 -0.297 0.000 3.309 63 C HA 0.187 4.648 4.460 0.001 0.000 0.335 63 C C -0.556 174.370 174.990 -0.107 0.000 1.018 63 C CA -0.565 58.360 59.018 -0.155 0.000 1.326 63 C CB -0.793 26.874 27.740 -0.123 0.000 1.752 63 C HN 0.571 nan 8.230 nan 0.000 0.567 64 D N 2.509 122.855 120.400 -0.090 0.000 2.344 64 D HA 0.152 4.792 4.640 0.001 0.000 0.253 64 D C 1.359 177.651 176.300 -0.013 0.000 1.255 64 D CA 0.013 53.981 54.000 -0.053 0.000 0.894 64 D CB 1.332 42.102 40.800 -0.050 0.000 1.067 64 D HN 0.561 nan 8.370 nan 0.000 0.492 65 V N 2.429 122.351 119.914 0.012 0.000 3.305 65 V HA 0.031 4.151 4.120 0.001 0.000 0.269 65 V C 1.856 178.010 176.094 0.100 0.000 1.157 65 V CA 1.170 63.510 62.300 0.067 0.000 1.157 65 V CB -0.897 30.987 31.823 0.101 0.000 0.772 65 V HN 0.495 nan 8.190 nan 0.000 0.498 66 A N 0.181 123.036 122.820 0.060 0.000 2.168 66 A HA -0.001 4.320 4.320 0.001 0.000 0.215 66 A C 1.106 178.726 177.584 0.059 0.000 1.152 66 A CA 1.168 53.242 52.037 0.062 0.000 0.716 66 A CB -0.344 18.666 19.000 0.018 0.000 0.794 66 A HN 0.613 nan 8.150 nan 0.000 0.465 67 D N -0.784 119.646 120.400 0.050 0.000 2.440 67 D HA 0.307 4.948 4.640 0.001 0.000 0.239 67 D C -0.226 176.107 176.300 0.055 0.000 1.084 67 D CA -0.556 53.468 54.000 0.040 0.000 0.843 67 D CB 0.956 41.764 40.800 0.014 0.000 1.097 67 D HN -0.039 nan 8.370 nan 0.000 0.531 68 D N 2.686 123.127 120.400 0.067 0.000 2.158 68 D HA -0.177 4.463 4.640 0.001 0.000 0.197 68 D C 1.790 178.121 176.300 0.052 0.000 0.995 68 D CA 1.451 55.497 54.000 0.076 0.000 0.846 68 D CB 0.023 40.866 40.800 0.072 0.000 0.941 68 D HN 0.558 nan 8.370 nan 0.000 0.456 69 A N 0.560 123.400 122.820 0.034 0.000 1.933 69 A HA -0.234 4.087 4.320 0.001 0.000 0.218 69 A C 2.107 179.697 177.584 0.011 0.000 1.175 69 A CA 1.427 53.477 52.037 0.022 0.000 0.628 69 A CB -0.462 18.547 19.000 0.015 0.000 0.814 69 A HN 0.253 nan 8.150 nan 0.000 0.444 70 Q N -0.704 119.098 119.800 0.003 0.000 2.083 70 Q HA -0.023 4.318 4.340 0.001 0.000 0.198 70 Q C 2.092 178.074 176.000 -0.031 0.000 0.969 70 Q CA 1.274 57.062 55.803 -0.025 0.000 0.838 70 Q CB -0.248 28.466 28.738 -0.040 0.000 0.900 70 Q HN 0.733 nan 8.270 nan 0.000 0.436 71 I N 1.435 122.012 120.570 0.011 0.000 2.179 71 I HA -0.272 3.898 4.170 0.001 0.000 0.242 71 I C 1.529 177.691 176.117 0.075 0.000 1.088 71 I CA 1.100 62.427 61.300 0.044 0.000 1.357 71 I CB -0.280 37.774 38.000 0.090 0.000 1.051 71 I HN 0.123 nan 8.210 nan 0.000 0.409 72 D N 1.041 121.481 120.400 0.067 0.000 2.219 72 D HA -0.113 4.528 4.640 0.001 0.000 0.205 72 D C 2.137 178.465 176.300 0.047 0.000 0.970 72 D CA 1.395 55.439 54.000 0.073 0.000 0.851 72 D CB -0.074 40.759 40.800 0.054 0.000 0.943 72 D HN 0.373 nan 8.370 nan 0.000 0.488 73 A N 0.393 123.215 122.820 0.004 0.000 2.021 73 A HA -0.003 4.318 4.320 0.001 0.000 0.216 73 A C 2.035 179.562 177.584 -0.095 0.000 1.163 73 A CA 0.263 52.287 52.037 -0.021 0.000 0.676 73 A CB -0.343 18.648 19.000 -0.015 0.000 0.818 73 A HN 0.189 nan 8.150 nan 0.000 0.453 74 L N -0.970 120.133 121.223 -0.200 0.000 1.989 74 L HA -0.081 4.260 4.340 0.001 0.000 0.211 74 L C 2.003 178.484 176.870 -0.648 0.000 1.071 74 L CA 2.191 56.734 54.840 -0.494 0.000 0.749 74 L CB -0.830 40.791 42.059 -0.730 0.000 0.890 74 L HN 0.357 nan 8.230 nan 0.000 0.431 75 F N -0.393 119.472 119.950 -0.142 0.000 2.456 75 F HA 0.109 4.637 4.527 0.001 0.000 0.298 75 F C 2.418 178.156 175.800 -0.103 0.000 1.104 75 F CA 0.724 58.641 58.000 -0.138 0.000 1.435 75 F CB -1.178 37.772 39.000 -0.084 0.000 1.078 75 F HN 0.176 nan 8.300 nan 0.000 0.546 76 A N -0.399 122.443 122.820 0.036 0.000 1.902 76 A HA -0.155 4.166 4.320 0.001 0.000 0.217 76 A C 2.403 179.978 177.584 -0.014 0.000 1.181 76 A CA 2.078 54.127 52.037 0.020 0.000 0.623 76 A CB -0.999 18.014 19.000 0.022 0.000 0.818 76 A HN 0.292 nan 8.150 nan 0.000 0.443 77 S N -0.534 115.129 115.700 -0.061 0.000 2.355 77 S HA -0.113 4.357 4.470 0.001 0.000 0.222 77 S C 1.860 176.435 174.600 -0.041 0.000 1.031 77 S CA 1.326 59.524 58.200 -0.004 0.000 0.993 77 S CB -0.455 62.794 63.200 0.081 0.000 0.859 77 S HN 0.443 nan 8.310 nan 0.000 0.453 78 L N 2.284 123.279 121.223 -0.381 0.000 2.043 78 L HA -0.098 4.242 4.340 0.001 0.000 0.212 78 L C 2.121 178.980 176.870 -0.019 0.000 1.075 78 L CA 1.834 56.441 54.840 -0.389 0.000 0.752 78 L CB -0.637 41.127 42.059 -0.492 0.000 0.891 78 L HN 0.107 nan 8.230 nan 0.000 0.432 79 K N -0.717 119.699 120.400 0.028 0.000 2.211 79 K HA -0.163 4.158 4.320 0.001 0.000 0.204 79 K C 1.983 178.609 176.600 0.044 0.000 1.047 79 K CA 1.791 58.127 56.287 0.082 0.000 0.935 79 K CB -0.615 31.925 32.500 0.067 0.000 0.728 79 K HN 0.639 nan 8.250 nan 0.000 0.452 80 T N -2.371 112.161 114.554 -0.037 0.000 3.035 80 T HA -0.085 4.266 4.350 0.001 0.000 0.268 80 T C 1.454 175.989 174.700 -0.276 0.000 1.109 80 T CA 1.003 63.004 62.100 -0.165 0.000 1.119 80 T CB -0.348 68.371 68.868 -0.248 0.000 0.900 80 T HN 0.300 nan 8.240 nan 0.000 0.503 81 H N -1.560 117.544 119.070 0.056 0.000 2.460 81 H HA 0.226 4.782 4.556 0.001 0.000 0.297 81 H C -0.207 175.275 175.328 0.257 0.000 1.023 81 H CA 0.168 56.253 56.048 0.062 0.000 1.321 81 H CB 0.351 30.048 29.762 -0.108 0.000 1.455 81 H HN 0.351 nan 8.280 nan 0.000 0.539 82 W N 1.752 123.157 121.300 0.175 0.000 2.656 82 W HA 0.180 4.841 4.660 0.001 0.000 0.327 82 W C 0.857 177.415 176.519 0.065 0.000 1.041 82 W CA -1.468 55.942 57.345 0.108 0.000 1.229 82 W CB 1.242 30.763 29.460 0.101 0.000 1.397 82 W HN 0.094 nan 8.180 nan 0.000 0.479 83 D N 1.502 122.054 120.400 0.254 0.000 2.183 83 D HA -0.092 4.549 4.640 0.001 0.000 0.203 83 D C 0.482 176.853 176.300 0.118 0.000 0.969 83 D CA 1.394 55.479 54.000 0.141 0.000 0.842 83 D CB 0.602 41.452 40.800 0.083 0.000 0.957 83 D HN 0.094 nan 8.370 nan 0.000 0.484 84 S N -1.089 114.677 115.700 0.109 0.000 2.588 84 S HA 0.550 5.021 4.470 0.001 0.000 0.275 84 S C -1.266 173.374 174.600 0.066 0.000 1.130 84 S CA -1.132 57.107 58.200 0.064 0.000 0.855 84 S CB 1.923 65.123 63.200 -0.001 0.000 1.116 84 S HN 0.104 nan 8.310 nan 0.000 0.472 85 L N 1.187 122.447 121.223 0.063 0.000 2.341 85 L HA 0.630 4.971 4.340 0.001 0.000 0.278 85 L C -0.324 176.535 176.870 -0.019 0.000 1.005 85 L CA -0.126 54.762 54.840 0.080 0.000 0.818 85 L CB 1.497 43.661 42.059 0.175 0.000 1.259 85 L HN 0.847 nan 8.230 nan 0.000 0.418 86 D N 3.216 123.571 120.400 -0.074 0.000 2.392 86 D HA 0.265 4.905 4.640 0.001 0.000 0.206 86 D C 0.387 176.663 176.300 -0.042 0.000 1.046 86 D CA 0.559 54.514 54.000 -0.076 0.000 0.865 86 D CB 1.205 41.934 40.800 -0.119 0.000 0.969 86 D HN 0.623 nan 8.370 nan 0.000 0.509 87 G N 0.788 109.582 108.800 -0.010 0.000 2.706 87 G HA2 0.512 4.473 3.960 0.001 0.000 0.297 87 G HA3 0.512 4.473 3.960 0.001 0.000 0.297 87 G C -2.059 172.883 174.900 0.070 0.000 1.403 87 G CA -0.453 44.657 45.100 0.016 0.000 0.954 87 G HN 0.015 nan 8.290 nan 0.000 0.500 88 L N 1.672 122.948 121.223 0.089 0.000 2.436 88 L HA 0.783 5.123 4.340 0.001 0.000 0.268 88 L C -1.153 175.810 176.870 0.156 0.000 0.974 88 L CA -0.767 54.159 54.840 0.143 0.000 0.826 88 L CB 2.388 44.550 42.059 0.172 0.000 1.291 88 L HN 0.386 nan 8.230 nan 0.000 0.406 89 V N 4.600 124.593 119.914 0.131 0.000 2.378 89 V HA 0.376 4.496 4.120 0.001 0.000 0.288 89 V C -0.577 175.600 176.094 0.138 0.000 1.016 89 V CA -0.561 61.802 62.300 0.105 0.000 0.840 89 V CB 1.167 33.009 31.823 0.032 0.000 0.994 89 V HN 0.776 nan 8.190 nan 0.000 0.431 90 H N 4.007 123.089 119.070 0.019 0.000 2.641 90 H HA 0.451 5.007 4.556 0.001 0.000 0.295 90 H C -0.513 174.770 175.328 -0.074 0.000 1.070 90 H CA -0.015 56.031 56.048 -0.004 0.000 1.257 90 H CB 1.580 31.320 29.762 -0.035 0.000 1.393 90 H HN 0.606 nan 8.280 nan 0.000 0.464 91 S N 7.435 122.952 115.700 -0.306 0.000 2.399 91 S HA 0.298 4.769 4.470 0.001 0.000 0.198 91 S C -0.481 173.972 174.600 -0.245 0.000 1.294 91 S CA -0.668 57.407 58.200 -0.208 0.000 1.237 91 S CB -0.841 62.309 63.200 -0.083 0.000 1.286 91 S HN 0.663 nan 8.310 nan 0.000 0.404 92 I N -1.437 118.886 120.570 -0.412 0.000 2.969 92 I HA 1.053 5.223 4.170 0.001 0.000 0.307 92 I C -0.149 175.875 176.117 -0.156 0.000 1.149 92 I CA -1.152 59.990 61.300 -0.263 0.000 1.008 92 I CB 2.041 39.882 38.000 -0.266 0.000 1.232 92 I HN 0.343 nan 8.210 nan 0.000 0.435 93 G N 2.335 111.114 108.800 -0.035 0.000 2.402 93 G HA2 0.501 4.461 3.960 0.001 0.000 0.301 93 G HA3 0.501 4.461 3.960 0.001 0.000 0.301 93 G C -2.292 172.675 174.900 0.112 0.000 1.615 93 G CA -0.619 44.500 45.100 0.032 0.000 0.889 93 G HN 0.902 nan 8.290 nan 0.000 0.647 94 F N 0.827 120.733 119.950 -0.074 0.000 2.650 94 F HA 0.830 5.358 4.527 0.002 0.000 0.310 94 F C -0.897 174.851 175.800 -0.087 0.000 1.112 94 F CA -0.008 57.947 58.000 -0.076 0.000 0.986 94 F CB 1.874 40.841 39.000 -0.054 0.000 1.285 94 F HN 1.372 nan 8.300 nan 0.000 0.440 95 A N 5.013 127.120 122.820 -1.187 0.000 2.549 95 A HA 0.830 5.151 4.320 0.001 0.000 0.297 95 A C -3.121 173.678 177.584 -1.308 0.000 1.061 95 A CA -1.888 49.538 52.037 -1.017 0.000 0.690 95 A CB 1.570 20.270 19.000 -0.501 0.000 1.287 95 A HN 0.445 nan 8.150 nan 0.000 0.402 96 P HA 0.120 nan 4.420 nan 0.000 0.265 96 P C 0.781 177.933 177.300 -0.245 0.000 1.187 96 P CA 0.010 62.920 63.100 -0.316 0.000 0.766 96 P CB 0.476 32.137 31.700 -0.065 0.000 0.820 97 R N 2.326 122.749 120.500 -0.128 0.000 2.119 97 R HA -0.246 4.094 4.340 0.001 0.000 0.246 97 R C 1.987 178.244 176.300 -0.072 0.000 1.146 97 R CA 2.213 58.259 56.100 -0.089 0.000 0.962 97 R CB -0.294 29.990 30.300 -0.027 0.000 0.863 97 R HN 0.688 nan 8.270 nan 0.000 0.442 98 E N -0.150 120.018 120.200 -0.053 0.000 2.347 98 E HA -0.067 4.284 4.350 0.001 0.000 0.196 98 E C 1.435 178.006 176.600 -0.049 0.000 1.008 98 E CA 0.957 57.335 56.400 -0.037 0.000 0.852 98 E CB 0.047 29.732 29.700 -0.025 0.000 0.783 98 E HN 0.308 nan 8.360 nan 0.000 0.505 99 A N 1.857 124.630 122.820 -0.077 0.000 2.238 99 A HA 0.148 4.469 4.320 0.001 0.000 0.208 99 A C 1.688 179.234 177.584 -0.063 0.000 1.177 99 A CA 0.326 52.318 52.037 -0.073 0.000 0.804 99 A CB -0.492 18.450 19.000 -0.096 0.000 0.823 99 A HN 0.509 nan 8.150 nan 0.000 0.482 100 I N -4.937 115.587 120.570 -0.075 0.000 3.083 100 I HA 0.705 4.876 4.170 0.001 0.000 0.336 100 I C -0.188 175.929 176.117 -0.000 0.000 1.497 100 I CA -0.346 60.918 61.300 -0.059 0.000 0.936 100 I CB 0.473 38.382 38.000 -0.151 0.000 1.671 100 I HN 0.044 nan 8.210 nan 0.000 0.535 101 A N 0.599 123.430 122.820 0.019 0.000 2.547 101 A HA 0.871 5.192 4.320 0.001 0.000 0.297 101 A C 0.358 177.970 177.584 0.045 0.000 1.056 101 A CA -0.033 52.024 52.037 0.034 0.000 0.688 101 A CB 0.963 19.971 19.000 0.014 0.000 1.282 101 A HN 1.136 nan 8.150 nan 0.000 0.400 102 G N 1.237 110.070 108.800 0.054 0.000 2.566 102 G HA2 -0.116 3.845 3.960 0.001 0.000 0.280 102 G HA3 -0.116 3.845 3.960 0.001 0.000 0.280 102 G C 0.017 174.962 174.900 0.075 0.000 1.225 102 G CA 0.841 45.972 45.100 0.052 0.000 0.966 102 G HN 1.647 nan 8.290 nan 0.000 0.560 103 D N -0.208 120.231 120.400 0.064 0.000 2.351 103 D HA 0.437 5.078 4.640 0.001 0.000 0.251 103 D C 1.292 177.658 176.300 0.110 0.000 1.137 103 D CA 0.295 54.348 54.000 0.088 0.000 0.879 103 D CB 0.317 41.150 40.800 0.056 0.000 1.181 103 D HN 0.469 nan 8.370 nan 0.000 0.448 104 F N 3.778 123.748 119.950 0.032 0.000 2.120 104 F HA -0.156 4.372 4.527 0.002 0.000 0.300 104 F C 1.291 177.113 175.800 0.036 0.000 1.095 104 F CA 1.547 59.570 58.000 0.038 0.000 1.249 104 F CB -0.114 38.916 39.000 0.050 0.000 0.995 104 F HN 0.483 nan 8.300 nan 0.000 0.480 105 L N -0.351 120.769 121.223 -0.173 0.000 2.179 105 L HA -0.134 4.207 4.340 0.001 0.000 0.208 105 L C 2.097 178.857 176.870 -0.183 0.000 1.096 105 L CA 0.980 55.660 54.840 -0.266 0.000 0.779 105 L CB -0.753 41.261 42.059 -0.076 0.000 0.922 105 L HN 0.026 nan 8.230 nan 0.000 0.443 106 D N 0.310 120.652 120.400 -0.095 0.000 2.144 106 D HA -0.140 4.500 4.640 0.001 0.000 0.199 106 D C 2.029 178.279 176.300 -0.084 0.000 0.984 106 D CA 1.559 55.519 54.000 -0.066 0.000 0.834 106 D CB -0.183 40.601 40.800 -0.027 0.000 0.955 106 D HN 0.338 nan 8.370 nan 0.000 0.465 107 G N -0.163 108.574 108.800 -0.105 0.000 2.985 107 G HA2 0.035 3.996 3.960 0.001 0.000 0.209 107 G HA3 0.035 3.996 3.960 0.001 0.000 0.209 107 G C 0.506 175.325 174.900 -0.135 0.000 1.165 107 G CA -0.307 44.736 45.100 -0.095 0.000 0.776 107 G HN 0.140 nan 8.290 nan 0.000 0.541 108 L N 2.968 124.054 121.223 -0.229 0.000 2.360 108 L HA 0.534 4.874 4.340 0.001 0.000 0.276 108 L C 0.411 177.213 176.870 -0.113 0.000 1.121 108 L CA 0.181 54.884 54.840 -0.228 0.000 0.845 108 L CB 0.896 42.716 42.059 -0.397 0.000 1.143 108 L HN 0.109 nan 8.230 nan 0.000 0.452 109 T N 1.108 115.635 114.554 -0.044 0.000 2.883 109 T HA 0.370 4.720 4.350 0.001 0.000 0.301 109 T C 0.843 175.558 174.700 0.025 0.000 1.158 109 T CA -0.759 61.329 62.100 -0.020 0.000 1.007 109 T CB 1.267 70.131 68.868 -0.007 0.000 1.186 109 T HN 0.651 nan 8.240 nan 0.000 0.499 110 R N 0.289 120.790 120.500 0.001 0.000 2.083 110 R HA -0.155 4.186 4.340 0.001 0.000 0.237 110 R C 2.047 178.409 176.300 0.104 0.000 1.137 110 R CA 2.228 58.336 56.100 0.013 0.000 0.951 110 R CB -0.380 29.904 30.300 -0.027 0.000 0.851 110 R HN 0.815 nan 8.270 nan 0.000 0.434 111 E N 0.512 120.759 120.200 0.078 0.000 2.106 111 E HA -0.160 4.191 4.350 0.001 0.000 0.192 111 E C 1.529 178.203 176.600 0.123 0.000 0.984 111 E CA 1.646 58.103 56.400 0.094 0.000 0.806 111 E CB -0.162 29.575 29.700 0.062 0.000 0.750 111 E HN 0.319 nan 8.360 nan 0.000 0.458 112 N N -0.076 118.687 118.700 0.106 0.000 2.043 112 N HA -0.182 4.559 4.740 0.001 0.000 0.193 112 N C 1.605 177.203 175.510 0.146 0.000 1.037 112 N CA 1.384 54.490 53.050 0.092 0.000 0.851 112 N CB -0.753 37.760 38.487 0.043 0.000 1.027 112 N HN 0.263 nan 8.380 nan 0.000 0.422 113 F N 1.983 121.971 119.950 0.062 0.000 2.091 113 F HA -0.201 4.327 4.527 0.001 0.000 0.299 113 F C 2.624 178.543 175.800 0.198 0.000 1.103 113 F CA 1.567 59.656 58.000 0.148 0.000 1.228 113 F CB -0.095 38.940 39.000 0.059 0.000 0.984 113 F HN -0.045 nan 8.300 nan 0.000 0.477 114 R N 0.757 121.486 120.500 0.381 0.000 2.070 114 R HA -0.185 4.156 4.340 0.001 0.000 0.233 114 R C 2.354 178.747 176.300 0.154 0.000 1.137 114 R CA 2.333 58.587 56.100 0.256 0.000 0.945 114 R CB -0.676 29.736 30.300 0.187 0.000 0.845 114 R HN 0.442 nan 8.270 nan 0.000 0.430 115 I N 0.913 121.570 120.570 0.146 0.000 2.127 115 I HA -0.307 3.863 4.170 0.001 0.000 0.241 115 I C 2.663 178.858 176.117 0.130 0.000 1.075 115 I CA 1.531 62.925 61.300 0.157 0.000 1.334 115 I CB -0.492 37.637 38.000 0.215 0.000 1.040 115 I HN 0.340 nan 8.210 nan 0.000 0.405 116 A N 0.122 122.966 122.820 0.039 0.000 1.917 116 A HA -0.288 4.032 4.320 0.001 0.000 0.219 116 A C 2.052 179.540 177.584 -0.160 0.000 1.182 116 A CA 2.170 54.145 52.037 -0.105 0.000 0.633 116 A CB -1.068 17.799 19.000 -0.220 0.000 0.819 116 A HN 0.490 nan 8.150 nan 0.000 0.448 117 H N -1.469 117.499 119.070 -0.169 0.000 2.436 117 H HA 0.008 4.564 4.556 0.001 0.000 0.294 117 H C 1.894 177.242 175.328 0.034 0.000 1.048 117 H CA 1.292 57.258 56.048 -0.136 0.000 1.353 117 H CB -0.126 29.453 29.762 -0.304 0.000 1.414 117 H HN 0.609 nan 8.280 nan 0.000 0.536 118 D N 0.091 120.590 120.400 0.164 0.000 2.097 118 D HA -0.121 4.520 4.640 0.001 0.000 0.195 118 D C 1.833 178.280 176.300 0.245 0.000 0.989 118 D CA 1.075 55.194 54.000 0.199 0.000 0.827 118 D CB 0.042 40.917 40.800 0.126 0.000 0.966 118 D HN 0.156 nan 8.370 nan 0.000 0.456 119 I N 0.032 120.713 120.570 0.184 0.000 2.480 119 I HA -0.063 4.108 4.170 0.001 0.000 0.251 119 I C 2.050 178.273 176.117 0.177 0.000 1.124 119 I CA 0.796 62.204 61.300 0.180 0.000 1.444 119 I CB -0.911 37.197 38.000 0.179 0.000 1.098 119 I HN -0.001 nan 8.210 nan 0.000 0.428 120 S N 0.442 116.214 115.700 0.121 0.000 2.486 120 S HA 0.286 4.756 4.470 0.001 0.000 0.220 120 S C 1.786 176.471 174.600 0.141 0.000 1.011 120 S CA 0.661 58.922 58.200 0.103 0.000 0.921 120 S CB 0.572 63.760 63.200 -0.020 0.000 0.785 120 S HN 0.475 nan 8.310 nan 0.000 0.517 121 A N 0.178 123.077 122.820 0.130 0.000 2.008 121 A HA 0.337 4.658 4.320 0.001 0.000 0.201 121 A C 1.637 179.324 177.584 0.171 0.000 1.794 121 A CA 0.052 52.168 52.037 0.133 0.000 0.952 121 A CB -1.068 18.000 19.000 0.114 0.000 1.147 121 A HN 0.325 nan 8.150 nan 0.000 0.589 122 Y N 2.750 123.111 120.300 0.102 0.000 2.151 122 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 122 Y C 2.764 178.721 175.900 0.094 0.000 1.166 122 Y CA 2.358 60.511 58.100 0.088 0.000 1.163 122 Y CB -0.424 38.085 38.460 0.082 0.000 0.974 122 Y HN 0.403 nan 8.280 nan 0.000 0.511 123 S N -0.088 115.610 115.700 -0.004 0.000 2.387 123 S HA -0.294 4.176 4.470 0.001 0.000 0.230 123 S C 1.972 176.544 174.600 -0.045 0.000 1.035 123 S CA 1.322 59.508 58.200 -0.022 0.000 1.014 123 S CB -1.510 61.838 63.200 0.246 0.000 0.836 123 S HN 0.510 nan 8.310 nan 0.000 0.466 124 F N 4.732 124.465 119.950 -0.362 0.000 2.031 124 F HA 0.070 4.597 4.527 0.001 0.000 0.295 124 F C -0.824 174.789 175.800 -0.312 0.000 1.133 124 F CA 0.963 58.619 58.000 -0.575 0.000 1.188 124 F CB -1.462 37.060 39.000 -0.797 0.000 0.974 124 F HN 0.165 nan 8.300 nan 0.000 0.473 125 P HA -0.114 nan 4.420 nan 0.000 0.220 125 P C 1.351 178.415 177.300 -0.393 0.000 1.148 125 P CA 2.026 64.854 63.100 -0.453 0.000 0.803 125 P CB -0.438 31.110 31.700 -0.253 0.000 0.782 126 A N 0.369 122.890 122.820 -0.499 0.000 1.902 126 A HA -0.136 4.185 4.320 0.001 0.000 0.217 126 A C 2.413 179.872 177.584 -0.208 0.000 1.181 126 A CA 1.341 53.105 52.037 -0.456 0.000 0.623 126 A CB -1.555 16.954 19.000 -0.818 0.000 0.818 126 A HN 0.139 nan 8.150 nan 0.000 0.443 127 L N -0.919 120.219 121.223 -0.142 0.000 2.056 127 L HA -0.152 4.188 4.340 0.001 0.000 0.207 127 L C 3.127 179.886 176.870 -0.186 0.000 1.078 127 L CA 0.931 55.785 54.840 0.023 0.000 0.749 127 L CB -0.561 41.610 42.059 0.187 0.000 0.901 127 L HN 0.437 nan 8.230 nan 0.000 0.433 128 A N 0.280 122.914 122.820 -0.310 0.000 1.883 128 A HA -0.298 4.023 4.320 0.001 0.000 0.217 128 A C 2.389 179.776 177.584 -0.328 0.000 1.186 128 A CA 2.244 54.056 52.037 -0.375 0.000 0.624 128 A CB -0.547 18.170 19.000 -0.473 0.000 0.822 128 A HN 0.345 nan 8.150 nan 0.000 0.444 129 K N -0.421 119.822 120.400 -0.261 0.000 2.032 129 K HA -0.117 4.204 4.320 0.001 0.000 0.209 129 K C 2.097 178.578 176.600 -0.198 0.000 1.048 129 K CA 1.364 57.535 56.287 -0.193 0.000 0.927 129 K CB -0.349 32.073 32.500 -0.131 0.000 0.712 129 K HN 0.372 nan 8.250 nan 0.000 0.441 130 A N 0.625 123.330 122.820 -0.193 0.000 2.015 130 A HA -0.031 4.290 4.320 0.001 0.000 0.219 130 A C 2.171 179.471 177.584 -0.474 0.000 1.163 130 A CA 1.646 53.593 52.037 -0.149 0.000 0.646 130 A CB -0.505 18.573 19.000 0.130 0.000 0.806 130 A HN 0.487 nan 8.150 nan 0.000 0.448 131 A N -0.748 121.511 122.820 -0.935 0.000 2.072 131 A HA 0.184 4.504 4.320 0.001 0.000 0.216 131 A C 1.932 179.210 177.584 -0.510 0.000 1.156 131 A CA 1.151 52.433 52.037 -1.257 0.000 0.701 131 A CB -0.451 17.787 19.000 -1.271 0.000 0.816 131 A HN 0.562 nan 8.150 nan 0.000 0.458 132 L N 0.888 121.902 121.223 -0.347 0.000 1.997 132 L HA -0.120 4.221 4.340 0.001 0.000 0.216 132 L C -0.828 175.954 176.870 -0.147 0.000 1.074 132 L CA 2.637 57.350 54.840 -0.212 0.000 0.763 132 L CB -1.452 40.510 42.059 -0.162 0.000 0.890 132 L HN 0.169 nan 8.230 nan 0.000 0.434 133 P HA -0.134 nan 4.420 nan 0.000 0.222 133 P C 1.481 178.751 177.300 -0.050 0.000 1.147 133 P CA 1.826 64.885 63.100 -0.068 0.000 0.790 133 P CB -0.200 31.473 31.700 -0.045 0.000 0.780 134 M N -3.982 115.580 119.600 -0.063 0.000 2.333 134 M HA 0.213 4.694 4.480 0.001 0.000 0.257 134 M C -0.064 176.222 176.300 -0.025 0.000 1.078 134 M CA 0.164 55.455 55.300 -0.015 0.000 1.005 134 M CB -0.166 32.464 32.600 0.049 0.000 1.444 134 M HN -0.283 nan 8.290 nan 0.000 0.496 135 L N 3.330 124.508 121.223 -0.074 0.000 2.455 135 L HA 0.194 4.535 4.340 0.001 0.000 0.272 135 L C 0.797 177.636 176.870 -0.051 0.000 1.174 135 L CA -0.436 54.362 54.840 -0.070 0.000 0.869 135 L CB 0.877 42.873 42.059 -0.105 0.000 1.130 135 L HN 0.467 nan 8.230 nan 0.000 0.474 136 S N 0.890 116.563 115.700 -0.045 0.000 2.576 136 S HA 0.000 4.471 4.470 0.001 0.000 0.272 136 S C 0.613 175.184 174.600 -0.048 0.000 1.352 136 S CA -0.728 57.445 58.200 -0.045 0.000 1.021 136 S CB 0.890 64.059 63.200 -0.052 0.000 0.887 136 S HN 0.584 nan 8.310 nan 0.000 0.542 137 D N 0.868 121.242 120.400 -0.043 0.000 2.219 137 D HA -0.044 4.596 4.640 0.001 0.000 0.205 137 D C 0.802 177.076 176.300 -0.044 0.000 0.970 137 D CA 1.302 55.277 54.000 -0.042 0.000 0.851 137 D CB -0.265 40.514 40.800 -0.035 0.000 0.943 137 D HN 0.852 nan 8.370 nan 0.000 0.488 138 D N -0.393 119.980 120.400 -0.045 0.000 2.525 138 D HA 0.245 4.886 4.640 0.001 0.000 0.229 138 D C 0.343 176.612 176.300 -0.051 0.000 1.202 138 D CA -0.436 53.536 54.000 -0.047 0.000 0.828 138 D CB -0.463 40.311 40.800 -0.044 0.000 1.008 138 D HN -0.045 nan 8.370 nan 0.000 0.493 139 A N -0.066 122.722 122.820 -0.052 0.000 2.429 139 A HA 0.477 4.797 4.320 0.001 0.000 0.242 139 A C 0.273 177.829 177.584 -0.046 0.000 1.088 139 A CA -0.322 51.685 52.037 -0.050 0.000 0.784 139 A CB 0.478 19.446 19.000 -0.053 0.000 1.038 139 A HN 0.226 nan 8.150 nan 0.000 0.501 140 S N -0.312 115.368 115.700 -0.033 0.000 2.575 140 S HA 0.612 5.082 4.470 0.001 0.000 0.278 140 S C -1.167 173.444 174.600 0.017 0.000 1.139 140 S CA -0.621 57.566 58.200 -0.022 0.000 0.954 140 S CB 0.330 63.506 63.200 -0.039 0.000 1.054 140 S HN 0.588 nan 8.310 nan 0.000 0.483 141 L N 4.508 125.763 121.223 0.053 0.000 2.341 141 L HA 0.725 5.066 4.340 0.001 0.000 0.278 141 L C -1.044 175.971 176.870 0.241 0.000 1.005 141 L CA -0.991 53.942 54.840 0.154 0.000 0.818 141 L CB 1.701 43.822 42.059 0.103 0.000 1.259 141 L HN 0.546 nan 8.230 nan 0.000 0.418 142 L N 2.402 123.762 121.223 0.229 0.000 2.408 142 L HA 0.753 5.093 4.340 0.001 0.000 0.268 142 L C -0.436 176.382 176.870 -0.086 0.000 0.986 142 L CA 0.278 55.167 54.840 0.082 0.000 0.820 142 L CB 2.324 44.410 42.059 0.045 0.000 1.303 142 L HN 0.606 nan 8.230 nan 0.000 0.411 143 T N 4.005 118.380 114.554 -0.298 0.000 2.907 143 T HA 0.690 5.041 4.350 0.001 0.000 0.290 143 T C -1.674 172.922 174.700 -0.175 0.000 1.066 143 T CA -0.622 61.219 62.100 -0.431 0.000 1.012 143 T CB 0.946 69.120 68.868 -1.158 0.000 1.184 143 T HN 0.444 nan 8.240 nan 0.000 0.522 144 L N 2.595 123.764 121.223 -0.090 0.000 2.341 144 L HA 0.694 5.035 4.340 0.001 0.000 0.278 144 L C 0.195 177.078 176.870 0.021 0.000 1.005 144 L CA -0.367 54.462 54.840 -0.018 0.000 0.818 144 L CB 1.467 43.525 42.059 -0.000 0.000 1.259 144 L HN 0.770 nan 8.230 nan 0.000 0.418 145 S N 2.471 118.206 115.700 0.060 0.000 2.851 145 S HA 0.772 5.243 4.470 0.001 0.000 0.317 145 S C -1.810 172.925 174.600 0.225 0.000 1.144 145 S CA -0.281 57.992 58.200 0.122 0.000 0.862 145 S CB 1.882 65.127 63.200 0.074 0.000 1.259 145 S HN 0.437 nan 8.310 nan 0.000 0.564 146 Y N 0.438 120.773 120.300 0.059 0.000 2.581 146 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 146 Y C 0.193 176.094 175.900 0.001 0.000 1.108 146 Y CA -0.866 57.241 58.100 0.011 0.000 1.033 146 Y CB 1.161 39.582 38.460 -0.065 0.000 1.318 146 Y HN 0.545 nan 8.280 nan 0.000 0.459 147 L N 3.643 124.496 121.223 -0.617 0.000 2.263 147 L HA 0.012 4.352 4.340 0.001 0.000 0.216 147 L C 1.880 178.536 176.870 -0.358 0.000 1.111 147 L CA 2.671 57.257 54.840 -0.424 0.000 0.773 147 L CB -0.962 40.830 42.059 -0.446 0.000 0.906 147 L HN 1.001 nan 8.230 nan 0.000 0.439 148 G N -1.369 107.121 108.800 -0.516 0.000 2.498 148 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 148 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 148 G C 1.574 176.551 174.900 0.128 0.000 1.119 148 G CA 0.652 45.660 45.100 -0.154 0.000 0.766 148 G HN 0.634 nan 8.290 nan 0.000 0.552 149 A N 0.475 123.370 122.820 0.124 0.000 1.969 149 A HA 0.053 4.374 4.320 0.001 0.000 0.218 149 A C 2.136 179.761 177.584 0.068 0.000 1.169 149 A CA 1.713 53.827 52.037 0.128 0.000 0.635 149 A CB -0.142 18.929 19.000 0.118 0.000 0.810 149 A HN 0.453 nan 8.150 nan 0.000 0.445 150 E N -1.434 118.782 120.200 0.027 0.000 2.201 150 E HA 0.113 4.464 4.350 0.001 0.000 0.193 150 E C 0.292 176.887 176.600 -0.009 0.000 0.957 150 E CA 0.195 56.603 56.400 0.014 0.000 0.858 150 E CB 0.329 30.037 29.700 0.013 0.000 0.816 150 E HN 0.378 nan 8.360 nan 0.000 0.475 151 R N -0.201 120.282 120.500 -0.029 0.000 2.740 151 R HA 0.539 4.880 4.340 0.001 0.000 0.273 151 R C -1.323 174.961 176.300 -0.027 0.000 0.998 151 R CA -0.694 55.383 56.100 -0.038 0.000 0.900 151 R CB 1.918 32.179 30.300 -0.065 0.000 1.223 151 R HN -0.041 nan 8.270 nan 0.000 0.466 152 A N 3.214 126.021 122.820 -0.022 0.000 2.404 152 A HA 0.422 4.743 4.320 0.001 0.000 0.273 152 A C -0.060 177.527 177.584 0.005 0.000 1.144 152 A CA -0.012 52.022 52.037 -0.005 0.000 0.806 152 A CB -0.025 18.958 19.000 -0.027 0.000 1.080 152 A HN 0.559 nan 8.150 nan 0.000 0.509 153 I N 3.972 124.570 120.570 0.048 0.000 2.433 153 I HA 0.298 4.469 4.170 0.001 0.000 0.292 153 I C -2.154 174.029 176.117 0.110 0.000 1.001 153 I CA -2.339 58.995 61.300 0.055 0.000 1.119 153 I CB 2.224 40.250 38.000 0.043 0.000 1.289 153 I HN 0.444 nan 8.210 nan 0.000 0.438 154 P HA 0.035 nan 4.420 nan 0.000 0.261 154 P C -0.039 177.345 177.300 0.141 0.000 1.173 154 P CA 0.526 63.675 63.100 0.081 0.000 0.760 154 P CB 0.232 31.951 31.700 0.031 0.000 0.783 155 N N 0.196 118.982 118.700 0.144 0.000 2.924 155 N HA -0.289 4.451 4.740 0.001 0.000 0.210 155 N C 0.849 176.483 175.510 0.207 0.000 0.902 155 N CA 1.437 54.580 53.050 0.155 0.000 1.061 155 N CB -1.874 36.695 38.487 0.136 0.000 0.985 155 N HN 0.483 nan 8.380 nan 0.000 0.600 156 Y N 2.134 122.496 120.300 0.102 0.000 2.263 156 Y HA -0.126 4.425 4.550 0.001 0.000 0.292 156 Y C 1.515 177.477 175.900 0.103 0.000 1.130 156 Y CA 2.112 60.276 58.100 0.107 0.000 1.179 156 Y CB 0.020 38.580 38.460 0.166 0.000 0.998 156 Y HN 0.158 nan 8.280 nan 0.000 0.532 157 N N -1.114 117.700 118.700 0.190 0.000 1.276 157 N HA -0.342 4.398 4.740 0.001 0.000 0.137 157 N C 1.298 176.927 175.510 0.199 0.000 0.642 157 N CA 2.582 55.781 53.050 0.248 0.000 0.986 157 N CB -1.534 37.145 38.487 0.319 0.000 1.277 157 N HN 0.254 nan 8.380 nan 0.000 0.495 158 T N 0.145 114.838 114.554 0.232 0.000 2.881 158 T HA -0.103 4.248 4.350 0.001 0.000 0.270 158 T C 1.807 176.438 174.700 -0.115 0.000 1.068 158 T CA 1.757 63.963 62.100 0.177 0.000 1.131 158 T CB -0.236 68.699 68.868 0.113 0.000 0.871 158 T HN 0.358 nan 8.240 nan 0.000 0.479 159 M N 1.451 120.849 119.600 -0.337 0.000 2.374 159 M HA 0.136 4.616 4.480 0.001 0.000 0.264 159 M C 2.125 178.193 176.300 -0.387 0.000 1.067 159 M CA 0.945 55.912 55.300 -0.555 0.000 1.103 159 M CB -0.721 31.288 32.600 -0.985 0.000 1.402 159 M HN 0.212 nan 8.290 nan 0.000 0.444 160 G N -0.285 108.415 108.800 -0.168 0.000 2.408 160 G HA2 -0.120 3.841 3.960 0.001 0.000 0.217 160 G HA3 -0.120 3.841 3.960 0.001 0.000 0.217 160 G C 1.240 176.195 174.900 0.092 0.000 1.150 160 G CA 0.729 45.951 45.100 0.203 0.000 0.776 160 G HN 0.426 nan 8.290 nan 0.000 0.542 161 L N 1.349 122.601 121.223 0.047 0.000 2.056 161 L HA 0.120 4.461 4.340 0.001 0.000 0.207 161 L C 3.215 180.098 176.870 0.021 0.000 1.078 161 L CA 1.725 56.640 54.840 0.125 0.000 0.749 161 L CB -0.877 41.365 42.059 0.305 0.000 0.901 161 L HN 0.265 nan 8.230 nan 0.000 0.433 162 A N -1.047 121.556 122.820 -0.363 0.000 1.930 162 A HA -0.132 4.189 4.320 0.001 0.000 0.217 162 A C 2.260 179.757 177.584 -0.144 0.000 1.175 162 A CA 1.127 52.817 52.037 -0.579 0.000 0.627 162 A CB -0.297 18.173 19.000 -0.882 0.000 0.815 162 A HN 0.212 nan 8.150 nan 0.000 0.443 163 K N 0.186 120.568 120.400 -0.030 0.000 2.147 163 K HA -0.025 4.296 4.320 0.001 0.000 0.205 163 K C 2.161 178.815 176.600 0.091 0.000 1.049 163 K CA 1.242 57.577 56.287 0.081 0.000 0.936 163 K CB -0.748 31.879 32.500 0.212 0.000 0.722 163 K HN 0.458 nan 8.250 nan 0.000 0.446 164 A N 1.436 124.313 122.820 0.095 0.000 1.933 164 A HA -0.058 4.263 4.320 0.001 0.000 0.218 164 A C 2.410 180.064 177.584 0.116 0.000 1.175 164 A CA 1.927 54.026 52.037 0.104 0.000 0.628 164 A CB -0.487 18.578 19.000 0.107 0.000 0.814 164 A HN 0.289 nan 8.150 nan 0.000 0.444 165 A N -0.545 122.350 122.820 0.126 0.000 1.898 165 A HA 0.035 4.356 4.320 0.001 0.000 0.216 165 A C 2.109 179.774 177.584 0.136 0.000 1.181 165 A CA 1.564 53.691 52.037 0.150 0.000 0.620 165 A CB -0.621 18.504 19.000 0.209 0.000 0.819 165 A HN 0.629 nan 8.150 nan 0.000 0.442 166 L N 0.339 121.625 121.223 0.105 0.000 2.012 166 L HA -0.210 4.131 4.340 0.001 0.000 0.210 166 L C 2.222 179.159 176.870 0.111 0.000 1.073 166 L CA 2.551 57.453 54.840 0.103 0.000 0.748 166 L CB -0.639 41.455 42.059 0.057 0.000 0.891 166 L HN 0.533 nan 8.230 nan 0.000 0.431 167 E N -0.634 119.621 120.200 0.091 0.000 2.110 167 E HA -0.223 4.127 4.350 0.001 0.000 0.193 167 E C 2.145 178.811 176.600 0.110 0.000 0.988 167 E CA 1.044 57.493 56.400 0.081 0.000 0.804 167 E CB -0.313 29.423 29.700 0.061 0.000 0.745 167 E HN 0.678 nan 8.360 nan 0.000 0.458 168 A N 1.468 124.374 122.820 0.143 0.000 1.933 168 A HA -0.199 4.121 4.320 0.001 0.000 0.218 168 A C 2.325 180.074 177.584 0.276 0.000 1.175 168 A CA 1.825 53.987 52.037 0.207 0.000 0.628 168 A CB -0.591 18.553 19.000 0.240 0.000 0.814 168 A HN 0.333 nan 8.150 nan 0.000 0.444 169 S N -0.480 115.357 115.700 0.228 0.000 2.423 169 S HA -0.090 4.381 4.470 0.001 0.000 0.231 169 S C 1.706 176.427 174.600 0.202 0.000 1.014 169 S CA 1.266 59.598 58.200 0.221 0.000 0.965 169 S CB -0.730 62.577 63.200 0.179 0.000 0.785 169 S HN 0.225 nan 8.310 nan 0.000 0.495 170 V N 2.302 122.339 119.914 0.205 0.000 2.343 170 V HA -0.153 3.967 4.120 0.001 0.000 0.247 170 V C 2.967 179.109 176.094 0.080 0.000 1.051 170 V CA 2.145 64.555 62.300 0.183 0.000 1.036 170 V CB -0.709 31.198 31.823 0.141 0.000 0.654 170 V HN 0.505 nan 8.190 nan 0.000 0.451 171 R N -1.406 119.116 120.500 0.036 0.000 2.062 171 R HA -0.120 4.221 4.340 0.001 0.000 0.229 171 R C 2.345 178.552 176.300 -0.156 0.000 1.128 171 R CA 1.747 57.791 56.100 -0.093 0.000 0.960 171 R CB -0.505 29.684 30.300 -0.185 0.000 0.855 171 R HN 0.484 nan 8.270 nan 0.000 0.432 172 Y N 1.124 121.431 120.300 0.012 0.000 2.224 172 Y HA -0.170 4.381 4.550 0.001 0.000 0.289 172 Y C 2.229 178.113 175.900 -0.028 0.000 1.146 172 Y CA 1.154 59.252 58.100 -0.003 0.000 1.182 172 Y CB -0.299 38.164 38.460 0.005 0.000 0.983 172 Y HN -0.001 nan 8.280 nan 0.000 0.524 173 L N -1.097 120.176 121.223 0.084 0.000 2.056 173 L HA -0.227 4.114 4.340 0.001 0.000 0.207 173 L C 2.673 179.521 176.870 -0.037 0.000 1.078 173 L CA 1.014 55.841 54.840 -0.023 0.000 0.749 173 L CB -0.785 41.204 42.059 -0.116 0.000 0.901 173 L HN 0.234 nan 8.230 nan 0.000 0.433 174 A N -0.344 122.460 122.820 -0.026 0.000 1.908 174 A HA -0.186 4.134 4.320 0.001 0.000 0.218 174 A C 2.310 179.868 177.584 -0.042 0.000 1.181 174 A CA 2.040 54.055 52.037 -0.036 0.000 0.627 174 A CB -0.875 18.103 19.000 -0.036 0.000 0.818 174 A HN 0.214 nan 8.150 nan 0.000 0.445 175 V N -0.604 119.283 119.914 -0.045 0.000 2.295 175 V HA -0.208 3.913 4.120 0.001 0.000 0.246 175 V C 2.812 178.895 176.094 -0.018 0.000 1.049 175 V CA 2.323 64.601 62.300 -0.037 0.000 1.024 175 V CB -0.815 30.982 31.823 -0.044 0.000 0.648 175 V HN 0.671 nan 8.190 nan 0.000 0.447 176 S N -0.546 115.150 115.700 -0.006 0.000 2.368 176 S HA -0.088 4.382 4.470 0.001 0.000 0.225 176 S C 1.728 176.307 174.600 -0.035 0.000 1.030 176 S CA 1.619 59.812 58.200 -0.012 0.000 0.999 176 S CB -0.202 62.992 63.200 -0.010 0.000 0.844 176 S HN 0.530 nan 8.310 nan 0.000 0.459 177 L N 0.309 121.502 121.223 -0.050 0.000 2.554 177 L HA 0.297 4.637 4.340 0.001 0.000 0.225 177 L C 2.504 179.343 176.870 -0.052 0.000 1.104 177 L CA 0.447 55.249 54.840 -0.062 0.000 0.866 177 L CB -0.444 41.564 42.059 -0.086 0.000 1.047 177 L HN 0.409 nan 8.230 nan 0.000 0.468 178 G N 0.219 108.993 108.800 -0.043 0.000 2.408 178 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 178 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 178 G C 1.779 176.658 174.900 -0.035 0.000 1.150 178 G CA 0.801 45.877 45.100 -0.040 0.000 0.776 178 G HN 0.397 nan 8.290 nan 0.000 0.542 179 A N 0.916 123.717 122.820 -0.032 0.000 1.908 179 A HA -0.066 4.255 4.320 0.001 0.000 0.218 179 A C 2.190 179.756 177.584 -0.030 0.000 1.181 179 A CA 2.149 54.170 52.037 -0.028 0.000 0.627 179 A CB -0.441 18.545 19.000 -0.024 0.000 0.818 179 A HN 0.411 nan 8.150 nan 0.000 0.445 180 K N -1.415 118.964 120.400 -0.034 0.000 2.152 180 K HA -0.042 4.279 4.320 0.001 0.000 0.206 180 K C 1.154 177.731 176.600 -0.037 0.000 1.048 180 K CA 1.504 57.769 56.287 -0.037 0.000 0.933 180 K CB -0.280 32.193 32.500 -0.044 0.000 0.721 180 K HN 0.790 nan 8.250 nan 0.000 0.447 181 G N -0.525 108.252 108.800 -0.039 0.000 2.205 181 G HA2 -0.148 3.813 3.960 0.001 0.000 0.180 181 G HA3 -0.148 3.813 3.960 0.001 0.000 0.180 181 G C -0.266 174.607 174.900 -0.046 0.000 1.004 181 G CA -0.042 45.034 45.100 -0.040 0.000 0.670 181 G HN 0.135 nan 8.290 nan 0.000 0.496 182 V N 1.815 121.699 119.914 -0.050 0.000 2.583 182 V HA 0.545 4.665 4.120 0.001 0.000 0.287 182 V C 0.912 176.975 176.094 -0.051 0.000 1.051 182 V CA -0.253 62.014 62.300 -0.055 0.000 1.010 182 V CB 1.224 33.006 31.823 -0.068 0.000 0.988 182 V HN 0.365 nan 8.190 nan 0.000 0.478 183 R N 2.813 123.285 120.500 -0.047 0.000 2.540 183 R HA 0.803 5.143 4.340 0.001 0.000 0.287 183 R C -1.429 174.860 176.300 -0.018 0.000 0.980 183 R CA -0.676 55.400 56.100 -0.040 0.000 0.966 183 R CB 2.029 32.297 30.300 -0.053 0.000 1.106 183 R HN 0.518 nan 8.270 nan 0.000 0.480 184 V N 2.687 122.602 119.914 0.001 0.000 2.623 184 V HA 0.431 4.551 4.120 0.001 0.000 0.304 184 V C -0.645 175.489 176.094 0.067 0.000 1.054 184 V CA -0.952 61.384 62.300 0.060 0.000 0.882 184 V CB 1.808 33.658 31.823 0.044 0.000 1.002 184 V HN 0.801 nan 8.190 nan 0.000 0.424 185 N N 1.827 120.582 118.700 0.092 0.000 2.647 185 N HA 0.863 5.603 4.740 0.001 0.000 0.266 185 N C -0.885 174.640 175.510 0.025 0.000 1.373 185 N CA -0.446 52.630 53.050 0.044 0.000 0.807 185 N CB 2.764 41.258 38.487 0.010 0.000 1.513 185 N HN 0.822 nan 8.380 nan 0.000 0.505 186 A N 0.528 123.340 122.820 -0.013 0.000 2.401 186 A HA 0.743 5.064 4.320 0.001 0.000 0.310 186 A C -0.845 176.717 177.584 -0.037 0.000 1.075 186 A CA -0.561 51.446 52.037 -0.051 0.000 0.746 186 A CB 0.951 19.916 19.000 -0.058 0.000 1.277 186 A HN 0.574 nan 8.150 nan 0.000 0.425 187 I N 1.441 121.996 120.570 -0.025 0.000 2.339 187 I HA 0.253 4.424 4.170 0.001 0.000 0.290 187 I C 0.541 176.659 176.117 0.001 0.000 0.994 187 I CA -0.230 61.068 61.300 -0.005 0.000 1.191 187 I CB 1.941 39.960 38.000 0.032 0.000 1.343 187 I HN 0.555 nan 8.210 nan 0.000 0.458 188 S N 6.169 121.852 115.700 -0.028 0.000 2.485 188 S HA 0.550 5.020 4.470 0.001 0.000 0.312 188 S C 0.065 174.739 174.600 0.123 0.000 1.102 188 S CA -0.645 57.579 58.200 0.039 0.000 1.066 188 S CB -0.040 63.151 63.200 -0.016 0.000 1.102 188 S HN 0.633 nan 8.310 nan 0.000 0.519 189 A N 4.188 127.105 122.820 0.161 0.000 2.327 189 A HA 0.731 5.051 4.320 0.001 0.000 0.283 189 A C 0.882 178.614 177.584 0.247 0.000 1.127 189 A CA -0.281 51.859 52.037 0.172 0.000 0.810 189 A CB 0.345 19.429 19.000 0.140 0.000 1.066 189 A HN 0.876 nan 8.150 nan 0.000 0.492 190 G N 1.132 110.048 108.800 0.194 0.000 2.651 190 G HA2 0.500 4.460 3.960 0.001 0.000 0.260 190 G HA3 0.500 4.460 3.960 0.001 0.000 0.260 190 G C -2.366 172.665 174.900 0.219 0.000 1.216 190 G CA -1.082 44.137 45.100 0.198 0.000 0.913 190 G HN 0.615 nan 8.290 nan 0.000 0.535 191 P HA 0.214 nan 4.420 nan 0.000 0.269 191 P C -0.248 177.140 177.300 0.147 0.000 1.209 191 P CA 0.194 63.403 63.100 0.182 0.000 0.776 191 P CB 1.148 32.766 31.700 -0.137 0.000 0.876 199 G N 1.786 110.615 108.800 0.048 0.000 2.168 199 G HA2 -0.237 3.723 3.960 0.001 0.000 0.263 199 G HA3 -0.237 3.723 3.960 0.001 0.000 0.263 199 G C 0.059 174.993 174.900 0.056 0.000 0.977 199 G CA 0.503 45.632 45.100 0.048 0.000 0.659 199 G HN 0.731 nan 8.290 nan 0.000 0.533 200 I N 0.832 121.447 120.570 0.075 0.000 2.421 200 I HA 0.134 4.305 4.170 0.001 0.000 0.291 200 I C 1.646 177.836 176.117 0.122 0.000 1.089 200 I CA 0.098 61.448 61.300 0.083 0.000 1.354 200 I CB 1.152 39.191 38.000 0.065 0.000 1.413 200 I HN 0.169 nan 8.210 nan 0.000 0.513 201 K N 4.057 124.507 120.400 0.083 0.000 2.032 201 K HA -0.198 4.123 4.320 0.001 0.000 0.209 201 K C 2.136 178.784 176.600 0.079 0.000 1.048 201 K CA 2.132 58.462 56.287 0.071 0.000 0.927 201 K CB 0.073 32.603 32.500 0.049 0.000 0.712 201 K HN 0.779 nan 8.250 nan 0.000 0.441 202 S N -0.088 115.666 115.700 0.089 0.000 2.402 202 S HA -0.157 4.313 4.470 0.001 0.000 0.229 202 S C 1.901 176.568 174.600 0.113 0.000 1.021 202 S CA 0.830 59.080 58.200 0.083 0.000 0.974 202 S CB -0.606 62.644 63.200 0.083 0.000 0.800 202 S HN 0.393 nan 8.310 nan 0.000 0.484 203 F N 3.190 123.145 119.950 0.008 0.000 2.186 203 F HA 0.199 4.726 4.527 0.000 0.000 0.299 203 F C 2.380 178.182 175.800 0.002 0.000 1.090 203 F CA 0.762 58.763 58.000 0.001 0.000 1.307 203 F CB -0.937 38.058 39.000 -0.008 0.000 1.019 203 F HN 0.287 nan 8.300 nan 0.000 0.489 204 G N 0.058 108.908 108.800 0.083 0.000 2.442 204 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 204 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 204 G C 1.772 176.632 174.900 -0.067 0.000 1.141 204 G CA 0.886 45.982 45.100 -0.008 0.000 0.763 204 G HN 0.320 nan 8.290 nan 0.000 0.554 205 K N -0.403 119.974 120.400 -0.039 0.000 2.097 205 K HA -0.022 4.299 4.320 0.001 0.000 0.206 205 K C 2.359 178.921 176.600 -0.065 0.000 1.049 205 K CA 0.732 57.001 56.287 -0.030 0.000 0.933 205 K CB -0.108 32.386 32.500 -0.009 0.000 0.717 205 K HN 0.197 nan 8.250 nan 0.000 0.442 206 I N 1.187 121.656 120.570 -0.168 0.000 2.202 206 I HA -0.222 3.949 4.170 0.001 0.000 0.242 206 I C 2.106 178.060 176.117 -0.272 0.000 1.091 206 I CA 1.342 62.508 61.300 -0.223 0.000 1.368 206 I CB -1.095 36.710 38.000 -0.325 0.000 1.058 206 I HN 0.135 nan 8.210 nan 0.000 0.410 207 L N 0.404 121.387 121.223 -0.400 0.000 2.013 207 L HA -0.269 4.072 4.340 0.001 0.000 0.212 207 L C 2.249 179.023 176.870 -0.160 0.000 1.073 207 L CA 1.534 56.191 54.840 -0.304 0.000 0.753 207 L CB -0.739 41.152 42.059 -0.279 0.000 0.890 207 L HN 0.222 nan 8.230 nan 0.000 0.432 208 D N -0.577 119.767 120.400 -0.093 0.000 2.117 208 D HA -0.210 4.430 4.640 0.001 0.000 0.197 208 D C 1.942 178.228 176.300 -0.022 0.000 0.987 208 D CA 1.216 55.192 54.000 -0.041 0.000 0.829 208 D CB -0.249 40.550 40.800 -0.002 0.000 0.961 208 D HN 0.210 nan 8.370 nan 0.000 0.460 209 F N 1.224 121.092 119.950 -0.138 0.000 2.146 209 F HA -0.181 4.347 4.527 0.003 0.000 0.298 209 F C 2.228 177.929 175.800 -0.164 0.000 1.096 209 F CA 0.932 58.867 58.000 -0.108 0.000 1.275 209 F CB -0.139 38.808 39.000 -0.087 0.000 1.008 209 F HN -0.220 nan 8.300 nan 0.000 0.480 210 V N 0.187 119.969 119.914 -0.219 0.000 2.427 210 V HA -0.286 3.835 4.120 0.001 0.000 0.248 210 V C 2.322 178.270 176.094 -0.242 0.000 1.051 210 V CA 2.153 64.162 62.300 -0.485 0.000 1.048 210 V CB -0.717 30.722 31.823 -0.640 0.000 0.666 210 V HN 0.409 nan 8.190 nan 0.000 0.456 211 E N 0.399 120.495 120.200 -0.174 0.000 2.110 211 E HA -0.195 4.156 4.350 0.001 0.000 0.193 211 E C 2.161 178.695 176.600 -0.110 0.000 0.988 211 E CA 1.654 57.987 56.400 -0.111 0.000 0.804 211 E CB -0.032 29.618 29.700 -0.083 0.000 0.745 211 E HN 0.642 nan 8.360 nan 0.000 0.458 212 S N 0.296 115.903 115.700 -0.155 0.000 2.470 212 S HA 0.059 4.529 4.470 0.001 0.000 0.225 212 S C 1.343 175.830 174.600 -0.188 0.000 1.006 212 S CA 0.413 58.516 58.200 -0.161 0.000 0.934 212 S CB 0.110 63.203 63.200 -0.178 0.000 0.778 212 S HN 0.295 nan 8.310 nan 0.000 0.517 213 N N 1.138 119.699 118.700 -0.230 0.000 2.257 213 N HA 0.106 4.846 4.740 0.001 0.000 0.200 213 N C 0.303 175.835 175.510 0.035 0.000 1.163 213 N CA 0.170 53.116 53.050 -0.173 0.000 0.891 213 N CB 0.471 38.712 38.487 -0.410 0.000 1.067 213 N HN 0.408 nan 8.380 nan 0.000 0.497 214 S N 1.468 117.234 115.700 0.110 0.000 2.573 214 S HA 0.180 4.651 4.470 0.001 0.000 0.277 214 S C -1.691 172.940 174.600 0.051 0.000 1.346 214 S CA -0.743 57.562 58.200 0.175 0.000 1.034 214 S CB 1.341 64.619 63.200 0.130 0.000 0.879 214 S HN -0.123 nan 8.310 nan 0.000 0.528 215 P HA -0.019 nan 4.420 nan 0.000 0.216 215 P C 1.036 178.337 177.300 0.001 0.000 1.150 215 P CA 1.084 64.186 63.100 0.003 0.000 0.837 215 P CB -0.021 31.676 31.700 -0.004 0.000 0.786 216 L N -1.491 119.738 121.223 0.010 0.000 2.591 216 L HA 0.100 4.440 4.340 0.001 0.000 0.228 216 L C 0.360 177.227 176.870 -0.005 0.000 1.133 216 L CA 0.094 54.936 54.840 0.003 0.000 0.880 216 L CB -0.479 41.586 42.059 0.010 0.000 1.033 216 L HN -0.088 nan 8.230 nan 0.000 0.450 217 K N 1.746 122.140 120.400 -0.010 0.000 3.077 217 K HA -0.198 4.123 4.320 0.001 0.000 0.264 217 K C -0.279 176.305 176.600 -0.027 0.000 1.008 217 K CA 0.814 57.085 56.287 -0.026 0.000 0.740 217 K CB -1.674 30.809 32.500 -0.028 0.000 1.273 217 K HN 0.651 nan 8.250 nan 0.000 0.477 218 R N -1.304 119.182 120.500 -0.024 0.000 2.664 218 R HA 0.365 4.706 4.340 0.001 0.000 0.266 218 R C -0.962 175.321 176.300 -0.028 0.000 1.046 218 R CA -1.014 55.072 56.100 -0.023 0.000 0.885 218 R CB 0.945 31.241 30.300 -0.008 0.000 1.254 218 R HN -0.160 nan 8.270 nan 0.000 0.465 219 N N 0.819 119.499 118.700 -0.033 0.000 2.503 219 N HA 0.184 4.925 4.740 0.001 0.000 0.267 219 N C 0.341 175.855 175.510 0.006 0.000 1.214 219 N CA -0.216 52.816 53.050 -0.030 0.000 0.959 219 N CB 1.643 40.107 38.487 -0.039 0.000 1.142 219 N HN 0.480 nan 8.380 nan 0.000 0.455 220 V N -1.049 118.879 119.914 0.023 0.000 3.003 220 V HA 0.510 4.630 4.120 0.001 0.000 0.305 220 V C 0.775 176.902 176.094 0.054 0.000 1.078 220 V CA -0.545 61.782 62.300 0.045 0.000 1.083 220 V CB 0.841 32.702 31.823 0.063 0.000 1.039 220 V HN 0.787 nan 8.190 nan 0.000 0.481 221 T N 0.241 114.831 114.554 0.060 0.000 2.932 221 T HA 0.561 4.912 4.350 0.001 0.000 0.289 221 T C 1.108 175.856 174.700 0.080 0.000 1.039 221 T CA -0.137 62.003 62.100 0.068 0.000 1.024 221 T CB 1.566 70.472 68.868 0.064 0.000 1.090 221 T HN 1.030 nan 8.240 nan 0.000 0.496 222 I N -1.431 119.194 120.570 0.090 0.000 2.454 222 I HA -0.073 4.098 4.170 0.001 0.000 0.254 222 I C 1.789 177.969 176.117 0.105 0.000 1.156 222 I CA 1.288 62.650 61.300 0.103 0.000 1.433 222 I CB -0.634 37.443 38.000 0.128 0.000 1.082 222 I HN 0.511 nan 8.210 nan 0.000 0.432 223 E N 1.513 121.774 120.200 0.102 0.000 2.077 223 E HA -0.198 4.152 4.350 0.001 0.000 0.193 223 E C 2.281 178.931 176.600 0.084 0.000 0.989 223 E CA 1.465 57.922 56.400 0.094 0.000 0.800 223 E CB -0.261 29.492 29.700 0.088 0.000 0.746 223 E HN 0.659 nan 8.360 nan 0.000 0.452 224 Q N -0.253 119.593 119.800 0.076 0.000 2.083 224 Q HA -0.057 4.284 4.340 0.001 0.000 0.198 224 Q C 2.214 178.260 176.000 0.078 0.000 0.969 224 Q CA 1.200 57.045 55.803 0.070 0.000 0.838 224 Q CB 0.076 28.850 28.738 0.059 0.000 0.900 224 Q HN 0.150 nan 8.270 nan 0.000 0.436 225 V N 0.497 120.460 119.914 0.081 0.000 2.427 225 V HA -0.181 3.940 4.120 0.001 0.000 0.248 225 V C 2.207 178.353 176.094 0.086 0.000 1.051 225 V CA 1.915 64.265 62.300 0.083 0.000 1.048 225 V CB -1.153 30.719 31.823 0.082 0.000 0.666 225 V HN 0.523 nan 8.190 nan 0.000 0.456 226 G N 0.285 109.136 108.800 0.085 0.000 2.446 226 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 226 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 226 G C 1.459 176.421 174.900 0.104 0.000 1.168 226 G CA 0.966 46.114 45.100 0.079 0.000 0.771 226 G HN 0.503 nan 8.290 nan 0.000 0.551 227 N N 1.166 119.938 118.700 0.119 0.000 2.120 227 N HA -0.057 4.684 4.740 0.001 0.000 0.188 227 N C 2.521 178.154 175.510 0.204 0.000 1.024 227 N CA 1.251 54.403 53.050 0.169 0.000 0.852 227 N CB -0.492 38.078 38.487 0.139 0.000 1.003 227 N HN 0.310 nan 8.380 nan 0.000 0.424 228 A N 0.648 123.561 122.820 0.155 0.000 1.877 228 A HA -0.008 4.312 4.320 0.001 0.000 0.216 228 A C 2.387 180.109 177.584 0.230 0.000 1.186 228 A CA 1.954 54.101 52.037 0.183 0.000 0.620 228 A CB -1.234 17.840 19.000 0.124 0.000 0.822 228 A HN 0.350 nan 8.150 nan 0.000 0.443 229 G N -0.467 108.427 108.800 0.156 0.000 2.446 229 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 229 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 229 G C 1.778 176.760 174.900 0.138 0.000 1.168 229 G CA 1.608 46.778 45.100 0.117 0.000 0.771 229 G HN 0.832 nan 8.290 nan 0.000 0.551 230 A N 0.504 123.437 122.820 0.187 0.000 1.908 230 A HA 0.003 4.324 4.320 0.001 0.000 0.218 230 A C 2.176 180.008 177.584 0.413 0.000 1.181 230 A CA 1.764 53.957 52.037 0.260 0.000 0.627 230 A CB -0.604 18.554 19.000 0.263 0.000 0.818 230 A HN 0.493 nan 8.150 nan 0.000 0.445 231 F N 0.650 120.731 119.950 0.219 0.000 2.069 231 F HA -0.166 4.362 4.527 0.001 0.000 0.298 231 F C 1.846 177.656 175.800 0.016 0.000 1.113 231 F CA 1.968 59.976 58.000 0.013 0.000 1.214 231 F CB -0.442 38.509 39.000 -0.083 0.000 0.978 231 F HN 0.134 nan 8.300 nan 0.000 0.474 232 L N -0.027 121.086 121.223 -0.183 0.000 2.201 232 L HA -0.191 4.150 4.340 0.001 0.000 0.212 232 L C 2.357 179.106 176.870 -0.203 0.000 1.105 232 L CA 0.824 55.473 54.840 -0.318 0.000 0.775 232 L CB -0.636 41.377 42.059 -0.076 0.000 0.913 232 L HN 0.257 nan 8.230 nan 0.000 0.440 233 L N -0.767 120.412 121.223 -0.073 0.000 2.376 233 L HA -0.055 4.286 4.340 0.001 0.000 0.219 233 L C 1.468 178.314 176.870 -0.040 0.000 1.133 233 L CA 0.143 54.964 54.840 -0.032 0.000 0.816 233 L CB -0.315 41.753 42.059 0.016 0.000 0.933 233 L HN 0.318 nan 8.230 nan 0.000 0.449 234 S N -2.355 113.309 115.700 -0.060 0.000 2.722 234 S HA 0.204 4.675 4.470 0.001 0.000 0.292 234 S C 0.526 175.065 174.600 -0.102 0.000 1.135 234 S CA -0.825 57.375 58.200 -0.001 0.000 1.003 234 S CB 1.458 64.775 63.200 0.195 0.000 1.067 234 S HN -0.003 nan 8.310 nan 0.000 0.546 235 D N 0.650 121.025 120.400 -0.042 0.000 2.310 235 D HA 0.017 4.658 4.640 0.001 0.000 0.212 235 D C 1.693 177.941 176.300 -0.088 0.000 0.965 235 D CA 0.601 54.564 54.000 -0.062 0.000 0.879 235 D CB -0.453 40.334 40.800 -0.023 0.000 0.921 235 D HN 0.498 nan 8.370 nan 0.000 0.510 236 L N 0.337 121.497 121.223 -0.105 0.000 2.187 236 L HA -0.119 4.221 4.340 0.001 0.000 0.213 236 L C 1.886 178.666 176.870 -0.149 0.000 1.100 236 L CA 1.071 55.862 54.840 -0.082 0.000 0.765 236 L CB -0.355 41.666 42.059 -0.064 0.000 0.904 236 L HN -0.032 nan 8.230 nan 0.000 0.437 237 A N -0.712 121.822 122.820 -0.476 0.000 2.532 237 A HA 0.117 4.438 4.320 0.001 0.000 0.273 237 A C 2.034 179.458 177.584 -0.266 0.000 1.342 237 A CA 0.453 52.132 52.037 -0.596 0.000 0.929 237 A CB -0.358 17.947 19.000 -1.159 0.000 1.051 237 A HN 0.397 nan 8.150 nan 0.000 0.521 238 S N -1.100 114.506 115.700 -0.156 0.000 2.447 238 S HA -0.034 4.437 4.470 0.001 0.000 0.233 238 S C 1.626 176.186 174.600 -0.068 0.000 1.006 238 S CA 1.240 59.381 58.200 -0.098 0.000 0.957 238 S CB -0.420 62.740 63.200 -0.067 0.000 0.773 238 S HN 0.629 nan 8.310 nan 0.000 0.507 239 G N 0.496 109.266 108.800 -0.051 0.000 2.985 239 G HA2 0.364 4.324 3.960 0.001 0.000 0.209 239 G HA3 0.364 4.324 3.960 0.001 0.000 0.209 239 G C 0.033 174.916 174.900 -0.027 0.000 1.165 239 G CA -0.043 45.040 45.100 -0.028 0.000 0.776 239 G HN 0.442 nan 8.290 nan 0.000 0.541 240 V N 0.547 120.431 119.914 -0.050 0.000 2.357 240 V HA 0.667 4.788 4.120 0.001 0.000 0.284 240 V C -0.061 176.004 176.094 -0.049 0.000 1.018 240 V CA -0.429 61.848 62.300 -0.038 0.000 0.841 240 V CB 1.259 33.060 31.823 -0.037 0.000 0.991 240 V HN 0.080 nan 8.190 nan 0.000 0.437 241 T N 3.169 117.705 114.554 -0.030 0.000 2.853 241 T HA 0.606 4.956 4.350 0.001 0.000 0.311 241 T C 0.216 174.904 174.700 -0.020 0.000 1.307 241 T CA 0.666 62.749 62.100 -0.027 0.000 1.019 241 T CB 1.597 70.445 68.868 -0.033 0.000 1.264 241 T HN 1.957 nan 8.240 nan 0.000 0.497 242 A N 1.596 124.408 122.820 -0.014 0.000 2.905 242 A HA -0.105 4.216 4.320 0.001 0.000 0.260 242 A C 0.037 177.614 177.584 -0.013 0.000 1.398 242 A CA 1.700 53.728 52.037 -0.016 0.000 0.840 242 A CB -2.264 16.712 19.000 -0.040 0.000 1.059 242 A HN 0.817 nan 8.150 nan 0.000 0.647 243 E N -0.503 119.693 120.200 -0.008 0.000 2.191 243 E HA 0.616 4.967 4.350 0.001 0.000 0.278 243 E C -0.420 176.162 176.600 -0.029 0.000 0.972 243 E CA -0.312 56.080 56.400 -0.014 0.000 0.804 243 E CB 1.518 31.218 29.700 -0.000 0.000 1.110 243 E HN 0.542 nan 8.360 nan 0.000 0.394 244 V N 6.095 125.972 119.914 -0.062 0.000 2.294 244 V HA 0.266 4.387 4.120 0.001 0.000 0.272 244 V C 0.051 176.005 176.094 -0.233 0.000 1.027 244 V CA -0.456 61.767 62.300 -0.128 0.000 0.823 244 V CB 0.634 32.377 31.823 -0.135 0.000 1.030 244 V HN 0.784 nan 8.190 nan 0.000 0.457 245 M N 4.874 124.377 119.600 -0.161 0.000 2.144 245 M HA 0.459 4.939 4.480 0.001 0.000 0.356 245 M C -0.481 175.714 176.300 -0.175 0.000 1.217 245 M CA -0.395 54.831 55.300 -0.124 0.000 1.087 245 M CB 0.478 33.084 32.600 0.010 0.000 1.609 245 M HN 0.685 nan 8.290 nan 0.000 0.467 246 H N 3.342 122.433 119.070 0.036 0.000 2.742 246 H HA 0.326 4.883 4.556 0.001 0.000 0.302 246 H C -0.666 174.689 175.328 0.044 0.000 1.069 246 H CA -0.227 55.843 56.048 0.036 0.000 1.446 246 H CB 0.619 30.396 29.762 0.024 0.000 1.462 246 H HN 0.419 nan 8.280 nan 0.000 0.499 247 V N 4.276 124.280 119.914 0.149 0.000 2.266 247 V HA 0.128 4.249 4.120 0.001 0.000 0.266 247 V C -0.318 175.850 176.094 0.124 0.000 1.036 247 V CA -0.496 61.873 62.300 0.116 0.000 0.828 247 V CB 0.387 32.264 31.823 0.090 0.000 1.081 247 V HN 0.963 nan 8.190 nan 0.000 0.449 248 D N 0.548 121.025 120.400 0.128 0.000 2.881 248 D HA 0.052 4.692 4.640 0.001 0.000 0.325 248 D C 0.449 176.815 176.300 0.111 0.000 1.621 248 D CA 0.079 54.155 54.000 0.127 0.000 0.785 248 D CB 0.148 41.049 40.800 0.169 0.000 1.233 248 D HN 0.221 nan 8.370 nan 0.000 0.447 249 S N -0.253 115.495 115.700 0.081 0.000 3.402 249 S HA -0.086 4.384 4.470 0.001 0.000 0.329 249 S C 1.538 176.180 174.600 0.070 0.000 1.194 249 S CA 1.500 59.737 58.200 0.062 0.000 0.951 249 S CB -1.679 61.548 63.200 0.046 0.000 0.975 249 S HN 1.590 nan 8.310 nan 0.000 0.574 250 G N -0.578 108.263 108.800 0.070 0.000 2.159 250 G HA2 -0.381 3.580 3.960 0.001 0.000 0.256 250 G HA3 -0.381 3.580 3.960 0.001 0.000 0.256 250 G C 0.403 175.319 174.900 0.027 0.000 0.977 250 G CA 0.552 45.669 45.100 0.029 0.000 0.652 250 G HN 0.780 nan 8.290 nan 0.000 0.531 251 F N 2.836 122.747 119.950 -0.066 0.000 2.161 251 F HA -0.118 4.409 4.527 0.000 0.000 0.300 251 F C 2.409 178.144 175.800 -0.108 0.000 1.089 251 F CA 2.164 60.123 58.000 -0.069 0.000 1.282 251 F CB -0.126 38.850 39.000 -0.041 0.000 1.010 251 F HN 0.431 nan 8.300 nan 0.000 0.485 252 N N 0.846 119.428 118.700 -0.196 0.000 2.443 252 N HA -0.131 4.610 4.740 0.001 0.000 0.184 252 N C 1.521 176.805 175.510 -0.376 0.000 1.037 252 N CA 1.224 54.050 53.050 -0.373 0.000 0.896 252 N CB -0.625 37.527 38.487 -0.559 0.000 0.959 252 N HN 0.364 nan 8.380 nan 0.000 0.442 253 A N 0.686 123.325 122.820 -0.301 0.000 2.275 253 A HA 0.301 4.622 4.320 0.001 0.000 0.212 253 A C 0.974 178.436 177.584 -0.203 0.000 1.201 253 A CA 0.013 51.916 52.037 -0.223 0.000 0.843 253 A CB -0.090 18.818 19.000 -0.154 0.000 0.873 253 A HN 0.263 nan 8.150 nan 0.000 0.492 254 V N -3.681 116.069 119.914 -0.273 0.000 3.046 254 V HA 0.738 4.858 4.120 0.001 0.000 0.316 254 V C -0.518 175.427 176.094 -0.248 0.000 1.104 254 V CA -0.897 61.270 62.300 -0.223 0.000 1.006 254 V CB 1.792 33.502 31.823 -0.188 0.000 1.058 254 V HN -0.071 nan 8.190 nan 0.000 0.440 255 V N 2.795 122.617 119.914 -0.153 0.000 2.288 255 V HA 0.655 4.776 4.120 0.001 0.000 0.266 255 V C 1.046 177.107 176.094 -0.055 0.000 1.048 255 V CA 0.400 62.635 62.300 -0.109 0.000 0.842 255 V CB 0.287 32.071 31.823 -0.066 0.000 1.064 255 V HN 1.241 nan 8.190 nan 0.000 0.472 256 G N 2.390 111.180 108.800 -0.016 0.000 2.507 256 G HA2 0.519 4.479 3.960 0.001 0.000 0.271 256 G HA3 0.519 4.479 3.960 0.001 0.000 0.271 256 G C 0.925 175.943 174.900 0.197 0.000 1.189 256 G CA 0.320 45.450 45.100 0.049 0.000 0.859 256 G HN 1.523 nan 8.290 nan 0.000 0.542 257 G N -0.420 108.408 108.800 0.047 0.000 2.176 257 G HA2 -0.226 3.735 3.960 0.001 0.000 0.232 257 G HA3 -0.226 3.735 3.960 0.001 0.000 0.232 257 G C 0.459 175.421 174.900 0.104 0.000 0.986 257 G CA 0.607 45.798 45.100 0.152 0.000 0.643 257 G HN 0.685 nan 8.290 nan 0.000 0.522 258 M N 0.000 119.631 119.600 0.051 0.000 2.572 258 M HA 0.000 4.481 4.480 0.001 0.000 0.227 258 M CA 0.000 55.321 55.300 0.034 0.000 0.988 258 M CB 0.000 32.615 32.600 0.024 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411