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 3gnq_1_C DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNTLRAF YENGKKHDLE IVAINDLGDA KTNAHLTQYD DATA SEQUENCE TAHGKFPGEV SVDGDYLVVN GDRIRVLANR NPAELPWGEL GVDVVMECTG DATA SEQUENCE FFTSKEKASA HLKGGAKKVI ISAPGGKDVD ATIVYGVNHD VLKAEHTVIS DATA SEQUENCE NASCTTNCLA PLVKPLNDKI GLETGLMTTI HAYTNDQVLT DVYHEDLRRA DATA SEQUENCE RSATHSQIPT KTGAAAAVGL VLPELNGKLD GYAIRVPTIN VSIVDLSFIA DATA SEQUENCE KRDTTAAEVN AIMKEASEGA LKGILGYNEA PLVSIDFNHN PASSTFDATL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTAIA LANAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.022 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 I N 1.989 122.534 120.570 -0.042 0.000 2.530 2 I HA 0.552 4.921 4.170 0.332 0.000 0.297 2 I C -0.114 175.947 176.117 -0.093 0.000 1.011 2 I CA -0.679 60.581 61.300 -0.066 0.000 1.107 2 I CB 1.813 39.767 38.000 -0.077 0.000 1.285 2 I HN 0.446 nan 8.210 nan 0.000 0.436 3 R N 4.536 124.980 120.500 -0.094 0.000 2.255 3 R HA 0.726 5.265 4.340 0.332 0.000 0.326 3 R C -1.300 174.903 176.300 -0.161 0.000 0.986 3 R CA -0.609 55.428 56.100 -0.105 0.000 0.847 3 R CB 1.597 31.861 30.300 -0.059 0.000 1.111 3 R HN 0.320 nan 8.270 nan 0.000 0.452 4 V N 2.153 121.946 119.914 -0.202 0.000 2.628 4 V HA 0.700 5.019 4.120 0.332 0.000 0.306 4 V C -0.377 175.555 176.094 -0.271 0.000 1.045 4 V CA -0.796 61.345 62.300 -0.264 0.000 0.905 4 V CB 1.898 33.541 31.823 -0.300 0.000 0.997 4 V HN 0.892 nan 8.190 nan 0.000 0.436 5 A N 5.197 127.784 122.820 -0.388 0.000 2.342 5 A HA 0.868 5.387 4.320 0.332 0.000 0.323 5 A C -0.825 176.552 177.584 -0.345 0.000 1.125 5 A CA -0.554 51.235 52.037 -0.415 0.000 0.785 5 A CB 0.845 19.308 19.000 -0.895 0.000 1.221 5 A HN 0.761 nan 8.150 nan 0.000 0.463 6 I N 2.315 122.793 120.570 -0.152 0.000 2.304 6 I HA 0.174 4.543 4.170 0.332 0.000 0.291 6 I C -0.077 176.077 176.117 0.062 0.000 1.018 6 I CA -0.336 60.941 61.300 -0.039 0.000 1.260 6 I CB 1.282 39.335 38.000 0.089 0.000 1.390 6 I HN 0.670 nan 8.210 nan 0.000 0.475 7 N N 5.169 123.909 118.700 0.065 0.000 2.485 7 N HA 0.552 5.491 4.740 0.332 0.000 0.243 7 N C -0.224 175.437 175.510 0.252 0.000 0.987 7 N CA 0.112 53.290 53.050 0.214 0.000 0.940 7 N CB 1.026 39.664 38.487 0.252 0.000 1.122 7 N HN 0.810 nan 8.380 nan 0.000 0.509 8 G N 3.207 112.169 108.800 0.269 0.000 2.860 8 G HA2 -0.216 3.943 3.960 0.332 0.000 0.547 8 G HA3 -0.216 3.943 3.960 0.332 0.000 0.547 8 G C -0.893 174.172 174.900 0.275 0.000 1.103 8 G CA -0.679 44.582 45.100 0.268 0.000 1.126 8 G HN 0.658 nan 8.290 nan 0.000 0.490 9 Y N 2.525 122.898 120.300 0.123 0.000 2.928 9 Y HA 0.488 5.239 4.550 0.334 0.000 0.390 9 Y C 1.220 177.185 175.900 0.109 0.000 1.101 9 Y CA 0.156 58.317 58.100 0.102 0.000 1.777 9 Y CB -0.181 38.330 38.460 0.085 0.000 1.720 9 Y HN 0.690 nan 8.280 nan 0.000 0.484 10 G N 0.639 109.465 108.800 0.043 0.000 2.940 10 G HA2 0.144 4.303 3.960 0.332 0.000 0.164 10 G HA3 0.144 4.303 3.960 0.332 0.000 0.164 10 G C 0.517 175.415 174.900 -0.004 0.000 1.326 10 G CA -0.533 44.580 45.100 0.022 0.000 1.020 10 G HN 0.212 nan 8.290 nan 0.000 0.586 11 R N -0.534 120.004 120.500 0.064 0.000 2.112 11 R HA -0.109 4.431 4.340 0.332 0.000 0.242 11 R C 2.311 178.678 176.300 0.111 0.000 1.137 11 R CA 1.161 57.322 56.100 0.102 0.000 0.944 11 R CB -1.020 29.361 30.300 0.135 0.000 0.857 11 R HN 0.409 nan 8.270 nan 0.000 0.435 12 I N -0.423 120.220 120.570 0.122 0.000 2.333 12 I HA -0.036 4.333 4.170 0.332 0.000 0.246 12 I C 2.403 178.578 176.117 0.096 0.000 1.106 12 I CA 1.196 62.586 61.300 0.151 0.000 1.411 12 I CB -1.812 36.321 38.000 0.221 0.000 1.082 12 I HN 0.199 nan 8.210 nan 0.000 0.420 13 G N 1.586 110.433 108.800 0.079 0.000 2.514 13 G HA2 -0.255 3.904 3.960 0.332 0.000 0.217 13 G HA3 -0.255 3.904 3.960 0.332 0.000 0.217 13 G C 1.858 176.749 174.900 -0.015 0.000 1.198 13 G CA 0.537 45.690 45.100 0.088 0.000 0.780 13 G HN 0.304 nan 8.290 nan 0.000 0.565 14 R N 0.189 120.483 120.500 -0.344 0.000 2.073 14 R HA -0.027 4.512 4.340 0.332 0.000 0.234 14 R C 2.374 178.636 176.300 -0.062 0.000 1.134 14 R CA 1.187 56.989 56.100 -0.497 0.000 0.952 14 R CB -0.476 29.427 30.300 -0.662 0.000 0.850 14 R HN 0.296 nan 8.270 nan 0.000 0.433 15 N N 0.141 118.857 118.700 0.028 0.000 2.289 15 N HA -0.094 4.845 4.740 0.332 0.000 0.184 15 N C 1.537 177.063 175.510 0.026 0.000 1.016 15 N CA 1.377 54.521 53.050 0.157 0.000 0.872 15 N CB -0.161 38.463 38.487 0.228 0.000 0.973 15 N HN 0.223 nan 8.380 nan 0.000 0.433 16 T N 2.035 116.585 114.554 -0.005 0.000 2.777 16 T HA -0.053 4.497 4.350 0.332 0.000 0.266 16 T C 2.064 176.788 174.700 0.039 0.000 1.040 16 T CA 0.418 62.479 62.100 -0.065 0.000 1.141 16 T CB -0.160 68.672 68.868 -0.060 0.000 0.868 16 T HN 0.183 nan 8.240 nan 0.000 0.444 17 L N 0.555 121.869 121.223 0.152 0.000 2.017 17 L HA -0.103 4.436 4.340 0.332 0.000 0.208 17 L C 2.775 179.890 176.870 0.408 0.000 1.073 17 L CA 1.530 56.557 54.840 0.312 0.000 0.745 17 L CB -0.176 42.113 42.059 0.384 0.000 0.894 17 L HN 0.113 nan 8.230 nan 0.000 0.432 18 R N -0.309 120.375 120.500 0.307 0.000 2.080 18 R HA -0.191 4.348 4.340 0.332 0.000 0.236 18 R C 2.365 178.992 176.300 0.545 0.000 1.137 18 R CA 1.473 57.860 56.100 0.477 0.000 0.943 18 R CB -0.709 29.893 30.300 0.502 0.000 0.846 18 R HN 0.560 nan 8.270 nan 0.000 0.431 19 A N 1.055 124.002 122.820 0.212 0.000 1.903 19 A HA -0.265 4.254 4.320 0.332 0.000 0.219 19 A C 2.005 179.634 177.584 0.076 0.000 1.191 19 A CA 1.770 53.699 52.037 -0.181 0.000 0.638 19 A CB -0.861 17.701 19.000 -0.730 0.000 0.823 19 A HN 0.456 nan 8.150 nan 0.000 0.451 20 F N -0.803 119.127 119.950 -0.033 0.000 2.171 20 F HA -0.173 4.552 4.527 0.331 0.000 0.300 20 F C 1.985 177.727 175.800 -0.098 0.000 1.090 20 F CA 1.617 59.562 58.000 -0.093 0.000 1.293 20 F CB -0.441 38.440 39.000 -0.199 0.000 1.013 20 F HN 0.319 nan 8.300 nan 0.000 0.486 21 Y N 0.475 120.758 120.300 -0.029 0.000 2.314 21 Y HA -0.024 4.725 4.550 0.331 0.000 0.294 21 Y C 2.344 178.256 175.900 0.020 0.000 1.119 21 Y CA 1.406 59.474 58.100 -0.053 0.000 1.179 21 Y CB -0.565 38.062 38.460 0.277 0.000 1.025 21 Y HN 0.085 nan 8.280 nan 0.000 0.541 22 E N -0.223 120.157 120.200 0.300 0.000 2.338 22 E HA -0.175 4.375 4.350 0.332 0.000 0.197 22 E C 0.840 177.520 176.600 0.133 0.000 1.007 22 E CA 0.738 57.279 56.400 0.235 0.000 0.849 22 E CB -0.188 29.752 29.700 0.399 0.000 0.774 22 E HN 0.277 nan 8.360 nan 0.000 0.506 23 N N -0.025 118.713 118.700 0.064 0.000 2.295 23 N HA 0.037 4.976 4.740 0.332 0.000 0.221 23 N C 0.293 175.753 175.510 -0.083 0.000 1.129 23 N CA 0.548 53.601 53.050 0.005 0.000 0.836 23 N CB 0.401 38.900 38.487 0.020 0.000 1.040 23 N HN 0.143 nan 8.380 nan 0.000 0.494 24 G N 1.680 110.422 108.800 -0.096 0.000 2.249 24 G HA2 -0.352 3.807 3.960 0.332 0.000 0.273 24 G HA3 -0.352 3.807 3.960 0.332 0.000 0.273 24 G C 0.119 174.888 174.900 -0.219 0.000 1.036 24 G CA 0.468 45.496 45.100 -0.120 0.000 0.824 24 G HN 0.474 nan 8.290 nan 0.000 0.504 25 K N -1.925 118.204 120.400 -0.452 0.000 3.012 25 K HA -0.265 4.254 4.320 0.332 0.000 0.259 25 K C 1.643 178.118 176.600 -0.208 0.000 0.989 25 K CA 1.582 57.488 56.287 -0.635 0.000 0.728 25 K CB -1.052 31.118 32.500 -0.549 0.000 1.260 25 K HN 0.651 nan 8.250 nan 0.000 0.480 26 K N 0.189 120.490 120.400 -0.166 0.000 2.211 26 K HA -0.080 4.439 4.320 0.332 0.000 0.203 26 K C 0.510 177.033 176.600 -0.127 0.000 1.050 26 K CA 0.906 57.104 56.287 -0.147 0.000 0.945 26 K CB -0.109 32.265 32.500 -0.209 0.000 0.732 26 K HN 0.419 nan 8.250 nan 0.000 0.451 27 H N 0.878 119.977 119.070 0.047 0.000 2.848 27 H HA -0.027 4.728 4.556 0.332 0.000 0.341 27 H C 0.021 175.414 175.328 0.107 0.000 1.060 27 H CA 0.139 56.233 56.048 0.077 0.000 1.444 27 H CB 0.501 30.332 29.762 0.116 0.000 1.446 27 H HN -0.033 nan 8.280 nan 0.000 0.583 28 D N 4.905 125.386 120.400 0.135 0.000 2.688 28 D HA 0.033 4.872 4.640 0.332 0.000 0.228 28 D C -0.717 175.605 176.300 0.036 0.000 1.116 28 D CA -0.012 54.032 54.000 0.074 0.000 1.023 28 D CB -0.486 40.333 40.800 0.032 0.000 1.100 28 D HN 0.337 nan 8.370 nan 0.000 0.487 29 L N -1.577 119.667 121.223 0.036 0.000 2.491 29 L HA 0.711 5.250 4.340 0.332 0.000 0.254 29 L C -1.169 175.615 176.870 -0.144 0.000 1.048 29 L CA -0.737 54.036 54.840 -0.112 0.000 0.855 29 L CB 2.070 43.972 42.059 -0.261 0.000 1.466 29 L HN -0.266 nan 8.230 nan 0.000 0.409 30 E N 1.411 121.497 120.200 -0.190 0.000 2.272 30 E HA 0.538 5.087 4.350 0.332 0.000 0.269 30 E C -1.011 175.459 176.600 -0.217 0.000 0.877 30 E CA -0.474 55.839 56.400 -0.147 0.000 0.755 30 E CB 3.100 32.799 29.700 -0.002 0.000 1.192 30 E HN 0.631 nan 8.360 nan 0.000 0.422 31 I N 2.737 123.182 120.570 -0.207 0.000 2.301 31 I HA 0.038 4.407 4.170 0.332 0.000 0.292 31 I C 1.478 177.588 176.117 -0.011 0.000 1.046 31 I CA -0.236 60.979 61.300 -0.142 0.000 1.282 31 I CB 0.738 38.684 38.000 -0.090 0.000 1.409 31 I HN 0.350 nan 8.210 nan 0.000 0.484 32 V N 3.145 123.045 119.914 -0.024 0.000 3.621 32 V HA 0.623 4.942 4.120 0.332 0.000 0.263 32 V C 0.588 176.714 176.094 0.053 0.000 1.272 32 V CA 0.331 62.654 62.300 0.040 0.000 1.080 32 V CB 0.219 32.066 31.823 0.041 0.000 0.816 32 V HN 0.676 nan 8.190 nan 0.000 0.451 33 A N 0.416 123.250 122.820 0.023 0.000 2.589 33 A HA 0.808 5.327 4.320 0.332 0.000 0.296 33 A C -1.585 176.008 177.584 0.016 0.000 1.062 33 A CA -0.435 51.634 52.037 0.054 0.000 0.686 33 A CB 1.793 20.934 19.000 0.236 0.000 1.282 33 A HN 0.119 nan 8.150 nan 0.000 0.404 34 I N 1.733 122.283 120.570 -0.033 0.000 2.509 34 I HA 0.471 4.840 4.170 0.332 0.000 0.293 34 I C -0.547 175.579 176.117 0.015 0.000 1.020 34 I CA -0.676 60.563 61.300 -0.102 0.000 1.088 34 I CB 1.869 39.606 38.000 -0.439 0.000 1.267 34 I HN 0.766 nan 8.210 nan 0.000 0.430 35 N N 4.643 123.415 118.700 0.120 0.000 2.346 35 N HA 0.474 5.413 4.740 0.332 0.000 0.289 35 N C -1.158 174.442 175.510 0.149 0.000 1.027 35 N CA -0.193 52.935 53.050 0.131 0.000 0.864 35 N CB 1.997 40.611 38.487 0.212 0.000 1.370 35 N HN 0.663 nan 8.380 nan 0.000 0.481 36 D N 1.942 122.408 120.400 0.110 0.000 3.561 36 D HA 0.333 5.172 4.640 0.332 0.000 0.302 36 D C 0.132 176.483 176.300 0.084 0.000 1.417 36 D CA -0.263 53.818 54.000 0.135 0.000 0.994 36 D CB 0.742 41.656 40.800 0.189 0.000 1.358 36 D HN 0.379 nan 8.370 nan 0.000 0.626 37 L N 0.317 121.589 121.223 0.082 0.000 2.672 37 L HA 0.375 4.914 4.340 0.332 0.000 0.236 37 L C 1.299 178.194 176.870 0.042 0.000 1.092 37 L CA -0.021 54.849 54.840 0.050 0.000 0.887 37 L CB 0.799 42.886 42.059 0.046 0.000 1.168 37 L HN 0.190 nan 8.230 nan 0.000 0.502 38 G N -0.120 108.715 108.800 0.057 0.000 2.795 38 G HA2 0.383 4.542 3.960 0.332 0.000 0.267 38 G HA3 0.383 4.542 3.960 0.332 0.000 0.267 38 G C -1.304 173.617 174.900 0.036 0.000 1.362 38 G CA -0.301 44.828 45.100 0.048 0.000 1.048 38 G HN 0.149 nan 8.290 nan 0.000 0.547 39 D N -1.565 118.856 120.400 0.034 0.000 2.432 39 D HA 0.476 5.315 4.640 0.332 0.000 0.258 39 D C 1.365 177.684 176.300 0.032 0.000 1.146 39 D CA 0.061 54.074 54.000 0.022 0.000 1.015 39 D CB 1.166 41.978 40.800 0.020 0.000 1.107 39 D HN 0.436 nan 8.370 nan 0.000 0.529 40 A N 0.095 122.925 122.820 0.017 0.000 1.948 40 A HA -0.265 4.255 4.320 0.332 0.000 0.220 40 A C 1.973 179.594 177.584 0.061 0.000 1.177 40 A CA 2.068 54.119 52.037 0.023 0.000 0.636 40 A CB -0.916 18.093 19.000 0.015 0.000 0.815 40 A HN 0.664 nan 8.150 nan 0.000 0.449 41 K N -1.138 119.300 120.400 0.063 0.000 2.063 41 K HA -0.141 4.378 4.320 0.332 0.000 0.208 41 K C 2.037 178.708 176.600 0.119 0.000 1.048 41 K CA 1.901 58.237 56.287 0.082 0.000 0.928 41 K CB -0.267 32.265 32.500 0.054 0.000 0.713 41 K HN 0.471 nan 8.250 nan 0.000 0.442 42 T N 1.031 115.650 114.554 0.108 0.000 2.770 42 T HA -0.052 4.497 4.350 0.332 0.000 0.263 42 T C 1.462 176.285 174.700 0.205 0.000 1.039 42 T CA 1.207 63.394 62.100 0.145 0.000 1.142 42 T CB -0.219 68.713 68.868 0.107 0.000 0.868 42 T HN 0.278 nan 8.240 nan 0.000 0.435 43 N N 1.605 120.417 118.700 0.186 0.000 2.166 43 N HA 0.002 4.941 4.740 0.332 0.000 0.186 43 N C 2.068 177.734 175.510 0.261 0.000 1.019 43 N CA 1.233 54.443 53.050 0.268 0.000 0.856 43 N CB -0.519 38.072 38.487 0.172 0.000 0.993 43 N HN 0.403 nan 8.380 nan 0.000 0.426 44 A N 0.455 123.382 122.820 0.178 0.000 1.898 44 A HA -0.189 4.330 4.320 0.332 0.000 0.216 44 A C 2.099 179.793 177.584 0.183 0.000 1.181 44 A CA 1.705 53.829 52.037 0.145 0.000 0.620 44 A CB -0.893 18.179 19.000 0.119 0.000 0.819 44 A HN 0.424 nan 8.150 nan 0.000 0.442 45 H N -0.047 119.115 119.070 0.153 0.000 2.321 45 H HA -0.007 4.747 4.556 0.330 0.000 0.300 45 H C 1.700 177.174 175.328 0.243 0.000 1.087 45 H CA 2.040 58.220 56.048 0.220 0.000 1.319 45 H CB -0.239 29.626 29.762 0.170 0.000 1.379 45 H HN 0.355 nan 8.280 nan 0.000 0.501 46 L N -0.686 120.632 121.223 0.159 0.000 2.217 46 L HA -0.110 4.429 4.340 0.332 0.000 0.211 46 L C 2.338 179.220 176.870 0.020 0.000 1.107 46 L CA 1.373 56.259 54.840 0.076 0.000 0.783 46 L CB -0.362 41.766 42.059 0.115 0.000 0.919 46 L HN 0.350 nan 8.230 nan 0.000 0.442 47 T N -1.189 113.383 114.554 0.030 0.000 2.821 47 T HA -0.243 4.307 4.350 0.332 0.000 0.267 47 T C 1.826 176.446 174.700 -0.134 0.000 1.046 47 T CA 1.374 63.424 62.100 -0.082 0.000 1.139 47 T CB -0.065 68.760 68.868 -0.072 0.000 0.871 47 T HN 0.205 nan 8.240 nan 0.000 0.454 48 Q N -0.098 119.641 119.800 -0.102 0.000 2.137 48 Q HA 0.051 4.590 4.340 0.332 0.000 0.198 48 Q C -0.491 175.296 176.000 -0.355 0.000 0.960 48 Q CA 1.073 56.746 55.803 -0.217 0.000 0.847 48 Q CB 0.070 28.599 28.738 -0.348 0.000 0.915 48 Q HN 0.600 nan 8.270 nan 0.000 0.448 49 Y N -0.385 119.855 120.300 -0.100 0.000 2.446 49 Y HA 0.547 5.296 4.550 0.332 0.000 0.345 49 Y C -0.955 174.912 175.900 -0.056 0.000 0.984 49 Y CA -1.388 56.655 58.100 -0.094 0.000 1.058 49 Y CB 1.916 40.258 38.460 -0.197 0.000 1.220 49 Y HN -0.105 nan 8.280 nan 0.000 0.455 50 D N -0.410 120.078 120.400 0.146 0.000 2.859 50 D HA 0.317 5.156 4.640 0.332 0.000 0.223 50 D C 0.122 176.467 176.300 0.076 0.000 1.218 50 D CA -0.348 53.718 54.000 0.110 0.000 0.850 50 D CB 2.096 42.980 40.800 0.140 0.000 1.656 50 D HN 0.511 nan 8.370 nan 0.000 0.484 51 T N 1.201 115.788 114.554 0.055 0.000 2.668 51 T HA -0.043 4.506 4.350 0.332 0.000 0.262 51 T C 1.770 176.446 174.700 -0.039 0.000 1.045 51 T CA 1.674 63.785 62.100 0.019 0.000 1.152 51 T CB -0.297 68.589 68.868 0.030 0.000 0.864 51 T HN 0.508 nan 8.240 nan 0.000 0.419 52 A N 1.172 123.940 122.820 -0.087 0.000 1.898 52 A HA -0.105 4.414 4.320 0.332 0.000 0.216 52 A C 1.932 179.263 177.584 -0.422 0.000 1.181 52 A CA 1.155 53.028 52.037 -0.274 0.000 0.620 52 A CB -0.543 18.233 19.000 -0.374 0.000 0.819 52 A HN 0.598 nan 8.150 nan 0.000 0.442 53 H N -1.021 118.035 119.070 -0.023 0.000 2.652 53 H HA 0.339 5.097 4.556 0.336 0.000 0.274 53 H C 1.398 176.629 175.328 -0.162 0.000 1.021 53 H CA 0.448 56.428 56.048 -0.114 0.000 1.187 53 H CB -0.128 29.616 29.762 -0.031 0.000 1.505 53 H HN 0.650 nan 8.280 nan 0.000 0.530 54 G N 0.964 109.758 108.800 -0.010 0.000 2.698 54 G HA2 -0.246 3.913 3.960 0.332 0.000 0.233 54 G HA3 -0.246 3.913 3.960 0.332 0.000 0.233 54 G C -0.018 174.895 174.900 0.021 0.000 1.352 54 G CA -0.086 45.004 45.100 -0.017 0.000 0.879 54 G HN 0.625 nan 8.290 nan 0.000 0.567 55 K N -0.848 119.551 120.400 -0.003 0.000 2.322 55 K HA 0.610 5.129 4.320 0.332 0.000 0.283 55 K C 0.225 176.824 176.600 -0.001 0.000 1.042 55 K CA 0.127 56.399 56.287 -0.025 0.000 0.958 55 K CB 0.517 32.979 32.500 -0.064 0.000 0.984 55 K HN 1.754 nan 8.250 nan 0.000 0.473 56 F N 4.796 124.670 119.950 -0.127 0.000 2.623 56 F HA 0.167 4.893 4.527 0.331 0.000 0.383 56 F C -1.300 174.450 175.800 -0.083 0.000 1.077 56 F CA -1.586 56.367 58.000 -0.078 0.000 1.268 56 F CB 1.067 40.023 39.000 -0.075 0.000 1.053 56 F HN 0.516 nan 8.300 nan 0.000 0.571 57 P HA 0.078 nan 4.420 nan 0.000 0.223 57 P C 0.600 177.536 177.300 -0.606 0.000 1.151 57 P CA 0.994 63.781 63.100 -0.522 0.000 0.787 57 P CB 0.008 31.480 31.700 -0.380 0.000 0.788 58 G N -0.645 107.475 108.800 -1.132 0.000 2.543 58 G HA2 0.275 4.434 3.960 0.332 0.000 0.267 58 G HA3 0.275 4.434 3.960 0.332 0.000 0.267 58 G C -0.632 174.171 174.900 -0.160 0.000 1.406 58 G CA -0.272 44.491 45.100 -0.561 0.000 1.048 58 G HN -0.137 nan 8.290 nan 0.000 0.548 59 E N -0.534 119.678 120.200 0.020 0.000 2.158 59 E HA 0.489 5.038 4.350 0.332 0.000 0.271 59 E C -1.096 175.571 176.600 0.111 0.000 0.911 59 E CA -0.346 56.092 56.400 0.063 0.000 0.767 59 E CB 1.985 31.697 29.700 0.018 0.000 1.120 59 E HN 0.088 nan 8.360 nan 0.000 0.405 60 V N 2.777 122.747 119.914 0.094 0.000 2.444 60 V HA 0.438 4.757 4.120 0.332 0.000 0.294 60 V C 0.034 176.160 176.094 0.052 0.000 1.022 60 V CA -0.613 61.721 62.300 0.056 0.000 0.850 60 V CB 1.560 33.400 31.823 0.029 0.000 0.992 60 V HN 0.748 nan 8.190 nan 0.000 0.426 61 S N 3.658 119.388 115.700 0.049 0.000 2.704 61 S HA 0.896 5.565 4.470 0.332 0.000 0.296 61 S C -0.984 173.654 174.600 0.064 0.000 1.138 61 S CA -0.864 57.370 58.200 0.058 0.000 0.875 61 S CB 2.202 65.432 63.200 0.050 0.000 1.151 61 S HN 0.391 nan 8.310 nan 0.000 0.500 62 V N 0.699 120.654 119.914 0.068 0.000 2.680 62 V HA 0.626 4.946 4.120 0.332 0.000 0.309 62 V C -1.294 174.844 176.094 0.073 0.000 1.052 62 V CA -0.479 61.865 62.300 0.073 0.000 0.908 62 V CB 1.756 33.622 31.823 0.072 0.000 1.001 62 V HN 1.076 nan 8.190 nan 0.000 0.431 63 D N 2.610 123.066 120.400 0.095 0.000 2.364 63 D HA 0.545 5.384 4.640 0.332 0.000 0.251 63 D C 0.554 176.934 176.300 0.133 0.000 1.282 63 D CA 0.975 55.028 54.000 0.089 0.000 0.927 63 D CB 0.734 41.571 40.800 0.061 0.000 1.267 63 D HN 0.899 nan 8.370 nan 0.000 0.531 64 G N 3.432 112.294 108.800 0.103 0.000 2.595 64 G HA2 -0.359 3.800 3.960 0.332 0.000 0.297 64 G HA3 -0.359 3.800 3.960 0.332 0.000 0.297 64 G C 0.493 175.458 174.900 0.107 0.000 1.181 64 G CA 0.422 45.587 45.100 0.109 0.000 0.963 64 G HN 0.506 nan 8.290 nan 0.000 0.541 65 D N 0.819 121.307 120.400 0.147 0.000 2.395 65 D HA 0.467 5.306 4.640 0.332 0.000 0.226 65 D C -0.365 175.848 176.300 -0.145 0.000 1.146 65 D CA 0.344 54.344 54.000 -0.001 0.000 0.830 65 D CB 0.117 40.881 40.800 -0.061 0.000 0.958 65 D HN 0.337 nan 8.370 nan 0.000 0.501 66 Y N 0.274 120.577 120.300 0.005 0.000 2.391 66 Y HA 0.387 5.136 4.550 0.332 0.000 0.341 66 Y C -0.437 175.465 175.900 0.003 0.000 0.965 66 Y CA -1.403 56.699 58.100 0.004 0.000 1.067 66 Y CB 1.512 39.979 38.460 0.011 0.000 1.199 66 Y HN -0.164 nan 8.280 nan 0.000 0.450 67 L N 4.338 125.620 121.223 0.099 0.000 2.292 67 L HA 0.726 5.265 4.340 0.332 0.000 0.284 67 L C -1.166 175.756 176.870 0.087 0.000 1.065 67 L CA -0.428 54.447 54.840 0.058 0.000 0.806 67 L CB 0.934 42.979 42.059 -0.022 0.000 1.175 67 L HN 0.422 nan 8.230 nan 0.000 0.431 68 V N 6.105 126.059 119.914 0.068 0.000 2.409 68 V HA 0.496 4.815 4.120 0.332 0.000 0.291 68 V C -0.592 175.511 176.094 0.016 0.000 1.020 68 V CA -0.584 61.752 62.300 0.061 0.000 0.848 68 V CB 1.786 33.647 31.823 0.062 0.000 0.990 68 V HN 0.548 nan 8.190 nan 0.000 0.430 69 V N 5.103 125.005 119.914 -0.020 0.000 2.407 69 V HA 0.459 4.779 4.120 0.332 0.000 0.291 69 V C 0.233 176.247 176.094 -0.133 0.000 1.018 69 V CA -0.809 61.406 62.300 -0.141 0.000 0.842 69 V CB 1.448 33.027 31.823 -0.407 0.000 0.996 69 V HN 0.974 nan 8.190 nan 0.000 0.426 70 N N 4.233 122.907 118.700 -0.042 0.000 2.716 70 N HA -0.220 4.719 4.740 0.332 0.000 0.250 70 N C 1.225 176.776 175.510 0.070 0.000 1.033 70 N CA 1.722 54.784 53.050 0.019 0.000 0.727 70 N CB -1.080 37.434 38.487 0.044 0.000 0.950 70 N HN 1.488 nan 8.380 nan 0.000 0.541 71 G N -1.589 107.245 108.800 0.056 0.000 2.234 71 G HA2 -0.302 3.857 3.960 0.332 0.000 0.260 71 G HA3 -0.302 3.857 3.960 0.332 0.000 0.260 71 G C -0.311 174.643 174.900 0.090 0.000 0.987 71 G CA 0.427 45.566 45.100 0.066 0.000 0.625 71 G HN 0.514 nan 8.290 nan 0.000 0.532 72 D N 0.867 121.347 120.400 0.132 0.000 2.264 72 D HA 0.404 5.243 4.640 0.332 0.000 0.250 72 D C 0.708 177.093 176.300 0.142 0.000 1.113 72 D CA -0.139 53.964 54.000 0.172 0.000 0.871 72 D CB 0.686 41.672 40.800 0.309 0.000 1.167 72 D HN 0.312 nan 8.370 nan 0.000 0.447 73 R N 2.384 122.963 120.500 0.132 0.000 2.221 73 R HA 0.510 5.050 4.340 0.332 0.000 0.327 73 R C -0.182 176.263 176.300 0.243 0.000 1.033 73 R CA -0.360 55.835 56.100 0.158 0.000 0.887 73 R CB 1.107 31.441 30.300 0.056 0.000 1.057 73 R HN 0.347 nan 8.270 nan 0.000 0.455 74 I N 2.761 123.485 120.570 0.258 0.000 2.447 74 I HA 0.332 4.701 4.170 0.332 0.000 0.287 74 I C 0.027 176.174 176.117 0.049 0.000 1.023 74 I CA -0.848 60.545 61.300 0.155 0.000 1.083 74 I CB 2.099 40.139 38.000 0.067 0.000 1.245 74 I HN 0.384 nan 8.210 nan 0.000 0.434 75 R N 5.075 125.519 120.500 -0.094 0.000 2.340 75 R HA 0.513 5.052 4.340 0.332 0.000 0.300 75 R C -1.182 174.948 176.300 -0.284 0.000 1.069 75 R CA -0.346 55.463 56.100 -0.485 0.000 0.984 75 R CB 1.104 31.099 30.300 -0.508 0.000 1.003 75 R HN 0.445 nan 8.270 nan 0.000 0.459 76 V N 7.067 126.794 119.914 -0.312 0.000 2.370 76 V HA 0.336 4.655 4.120 0.332 0.000 0.279 76 V C -0.039 175.959 176.094 -0.161 0.000 1.029 76 V CA -0.524 61.663 62.300 -0.189 0.000 0.870 76 V CB 1.291 33.027 31.823 -0.144 0.000 0.984 76 V HN 0.659 nan 8.190 nan 0.000 0.451 77 L N 3.679 124.837 121.223 -0.108 0.000 2.319 77 L HA 0.912 5.451 4.340 0.332 0.000 0.267 77 L C 0.183 177.020 176.870 -0.055 0.000 1.011 77 L CA -0.658 54.122 54.840 -0.101 0.000 0.818 77 L CB 2.064 44.047 42.059 -0.128 0.000 1.316 77 L HN 0.644 nan 8.230 nan 0.000 0.432 78 A N 1.468 124.254 122.820 -0.056 0.000 3.410 78 A HA 0.379 4.899 4.320 0.332 0.000 0.276 78 A C -0.994 176.568 177.584 -0.036 0.000 0.995 78 A CA -0.402 51.619 52.037 -0.025 0.000 0.934 78 A CB -0.049 18.942 19.000 -0.015 0.000 1.191 78 A HN 0.586 nan 8.150 nan 0.000 0.511 79 N N 1.275 119.946 118.700 -0.048 0.000 2.354 79 N HA 0.231 5.170 4.740 0.332 0.000 0.287 79 N C 0.549 176.042 175.510 -0.027 0.000 1.016 79 N CA -0.495 52.520 53.050 -0.057 0.000 0.871 79 N CB 1.506 39.929 38.487 -0.106 0.000 1.299 79 N HN 0.588 nan 8.380 nan 0.000 0.482 80 R N 1.867 122.357 120.500 -0.016 0.000 2.426 80 R HA 0.169 4.708 4.340 0.332 0.000 0.263 80 R C -0.586 175.739 176.300 0.043 0.000 0.961 80 R CA -0.332 55.779 56.100 0.018 0.000 1.086 80 R CB -0.364 29.922 30.300 -0.024 0.000 1.186 80 R HN 0.217 nan 8.270 nan 0.000 0.537 81 N N 1.474 120.163 118.700 -0.018 0.000 2.573 81 N HA 0.263 5.202 4.740 0.332 0.000 0.262 81 N C -2.241 173.175 175.510 -0.156 0.000 1.029 81 N CA -2.533 50.487 53.050 -0.050 0.000 0.882 81 N CB 2.163 40.621 38.487 -0.048 0.000 1.204 81 N HN -0.194 nan 8.380 nan 0.000 0.519 82 P HA -0.088 nan 4.420 nan 0.000 0.218 82 P C 1.028 178.164 177.300 -0.274 0.000 1.148 82 P CA 1.186 64.048 63.100 -0.396 0.000 0.822 82 P CB 0.269 31.381 31.700 -0.981 0.000 0.784 83 A N -0.191 122.497 122.820 -0.219 0.000 1.915 83 A HA -0.291 4.228 4.320 0.332 0.000 0.220 83 A C 1.788 179.290 177.584 -0.138 0.000 1.198 83 A CA 1.878 53.832 52.037 -0.137 0.000 0.647 83 A CB -1.221 17.722 19.000 -0.095 0.000 0.825 83 A HN 0.229 nan 8.150 nan 0.000 0.456 84 E N -1.328 118.777 120.200 -0.158 0.000 4.034 84 E HA 0.371 4.920 4.350 0.332 0.000 0.567 84 E C -0.164 176.270 176.600 -0.277 0.000 0.339 84 E CA 0.020 56.317 56.400 -0.171 0.000 3.626 84 E CB -0.201 29.415 29.700 -0.141 0.000 2.218 84 E HN 0.378 nan 8.360 nan 0.000 0.331 85 L N 1.143 122.156 121.223 -0.350 0.000 2.470 85 L HA -0.128 4.411 4.340 0.332 0.000 0.463 85 L C -2.261 174.191 176.870 -0.696 0.000 1.003 85 L CA -0.591 53.868 54.840 -0.634 0.000 1.235 85 L CB -0.411 41.091 42.059 -0.929 0.000 0.936 85 L HN 0.450 nan 8.230 nan 0.000 0.512 86 P HA 0.036 nan 4.420 nan 0.000 0.214 86 P C 0.650 177.889 177.300 -0.101 0.000 1.826 86 P CA 0.019 62.952 63.100 -0.277 0.000 0.977 86 P CB -0.170 31.428 31.700 -0.170 0.000 1.930 87 W N 1.071 122.368 121.300 -0.005 0.000 2.436 87 W HA -0.017 4.842 4.660 0.331 0.000 0.284 87 W C 2.398 178.913 176.519 -0.007 0.000 1.225 87 W CA 0.470 57.811 57.345 -0.007 0.000 1.271 87 W CB -0.736 28.725 29.460 0.002 0.000 1.114 87 W HN 0.183 nan 8.180 nan 0.000 0.559 88 G N 0.602 109.522 108.800 0.201 0.000 2.421 88 G HA2 -0.310 3.849 3.960 0.332 0.000 0.216 88 G HA3 -0.310 3.849 3.960 0.332 0.000 0.216 88 G C 1.264 176.216 174.900 0.086 0.000 1.171 88 G CA 1.235 46.404 45.100 0.115 0.000 0.775 88 G HN 0.324 nan 8.290 nan 0.000 0.543 89 E N 0.089 120.328 120.200 0.065 0.000 2.070 89 E HA -0.143 4.406 4.350 0.332 0.000 0.197 89 E C 2.375 179.021 176.600 0.076 0.000 1.004 89 E CA 1.010 57.441 56.400 0.052 0.000 0.805 89 E CB -0.238 29.478 29.700 0.027 0.000 0.744 89 E HN 0.465 nan 8.360 nan 0.000 0.451 90 L N -0.595 120.697 121.223 0.115 0.000 2.492 90 L HA 0.139 4.679 4.340 0.332 0.000 0.223 90 L C 1.295 178.227 176.870 0.104 0.000 1.132 90 L CA 0.355 55.272 54.840 0.128 0.000 0.850 90 L CB -0.023 42.148 42.059 0.188 0.000 0.966 90 L HN 0.410 nan 8.230 nan 0.000 0.454 91 G N 1.208 110.071 108.800 0.105 0.000 2.298 91 G HA2 -0.225 3.934 3.960 0.332 0.000 0.287 91 G HA3 -0.225 3.934 3.960 0.332 0.000 0.287 91 G C -0.012 174.905 174.900 0.029 0.000 1.075 91 G CA -0.035 45.103 45.100 0.063 0.000 0.960 91 G HN 0.082 nan 8.290 nan 0.000 0.502 92 V N 0.639 120.569 119.914 0.027 0.000 2.508 92 V HA 0.163 4.483 4.120 0.332 0.000 0.281 92 V C 1.343 177.367 176.094 -0.116 0.000 1.041 92 V CA 0.273 62.516 62.300 -0.094 0.000 1.016 92 V CB 1.270 32.934 31.823 -0.266 0.000 0.984 92 V HN 0.439 nan 8.190 nan 0.000 0.478 93 D N 2.883 123.207 120.400 -0.127 0.000 2.149 93 D HA 0.030 4.870 4.640 0.332 0.000 0.206 93 D C 0.251 176.460 176.300 -0.152 0.000 0.967 93 D CA 1.286 55.220 54.000 -0.110 0.000 0.848 93 D CB 0.674 41.419 40.800 -0.091 0.000 0.998 93 D HN 0.383 nan 8.370 nan 0.000 0.474 94 V N 1.805 121.592 119.914 -0.213 0.000 2.525 94 V HA 0.213 4.532 4.120 0.332 0.000 0.299 94 V C -0.096 175.777 176.094 -0.367 0.000 1.034 94 V CA -0.755 61.399 62.300 -0.244 0.000 0.863 94 V CB 2.639 34.343 31.823 -0.199 0.000 0.999 94 V HN -0.228 nan 8.190 nan 0.000 0.423 95 V N 6.070 125.716 119.914 -0.447 0.000 2.432 95 V HA 0.381 4.701 4.120 0.332 0.000 0.275 95 V C 0.272 176.130 176.094 -0.392 0.000 1.043 95 V CA -0.235 61.702 62.300 -0.605 0.000 0.925 95 V CB 1.517 32.788 31.823 -0.921 0.000 0.985 95 V HN 0.847 nan 8.190 nan 0.000 0.466 96 M N 4.462 123.872 119.600 -0.317 0.000 2.094 96 M HA 0.274 4.953 4.480 0.332 0.000 0.348 96 M C -0.001 176.234 176.300 -0.109 0.000 1.267 96 M CA -0.338 54.856 55.300 -0.178 0.000 1.125 96 M CB 0.590 33.107 32.600 -0.138 0.000 1.527 96 M HN 0.563 nan 8.290 nan 0.000 0.447 97 E N 2.972 123.145 120.200 -0.045 0.000 1.996 97 E HA 0.170 4.719 4.350 0.332 0.000 0.280 97 E C -0.888 175.824 176.600 0.187 0.000 1.092 97 E CA -0.163 56.299 56.400 0.104 0.000 0.862 97 E CB 0.200 30.005 29.700 0.175 0.000 1.066 97 E HN 0.704 nan 8.360 nan 0.000 0.396 98 C N 3.493 122.921 119.300 0.214 0.000 2.859 98 C HA 0.178 4.838 4.460 0.332 0.000 0.256 98 C C 1.481 176.615 174.990 0.239 0.000 1.660 98 C CA 0.204 59.347 59.018 0.209 0.000 1.755 98 C CB -1.054 26.791 27.740 0.174 0.000 3.127 98 C HN 0.816 nan 8.230 nan 0.000 0.494 99 T N -3.104 111.640 114.554 0.315 0.000 3.051 99 T HA 0.320 4.869 4.350 0.332 0.000 0.255 99 T C 1.762 176.653 174.700 0.319 0.000 1.085 99 T CA 1.291 63.608 62.100 0.362 0.000 1.109 99 T CB 0.078 69.235 68.868 0.482 0.000 0.921 99 T HN 0.981 nan 8.240 nan 0.000 0.488 100 G N 0.754 109.665 108.800 0.185 0.000 2.176 100 G HA2 -0.239 3.920 3.960 0.332 0.000 0.253 100 G HA3 -0.239 3.920 3.960 0.332 0.000 0.253 100 G C 0.369 175.127 174.900 -0.236 0.000 0.979 100 G CA 0.226 45.303 45.100 -0.038 0.000 0.641 100 G HN 0.548 nan 8.290 nan 0.000 0.530 101 F N -0.601 119.224 119.950 -0.208 0.000 2.678 101 F HA 0.536 5.262 4.527 0.331 0.000 0.305 101 F C 0.690 176.039 175.800 -0.752 0.000 1.090 101 F CA -0.368 57.310 58.000 -0.537 0.000 1.272 101 F CB 0.539 39.050 39.000 -0.815 0.000 1.060 101 F HN 0.094 nan 8.300 nan 0.000 0.576 102 F N -0.263 119.814 119.950 0.212 0.000 2.623 102 F HA 0.194 4.921 4.527 0.333 0.000 0.361 102 F C 0.743 176.615 175.800 0.119 0.000 1.469 102 F CA -0.907 57.188 58.000 0.159 0.000 1.126 102 F CB -0.201 38.906 39.000 0.179 0.000 1.221 102 F HN -0.208 nan 8.300 nan 0.000 0.536 103 T N -1.846 112.809 114.554 0.168 0.000 3.256 103 T HA 0.466 5.016 4.350 0.332 0.000 0.237 103 T C 0.127 174.887 174.700 0.100 0.000 0.908 103 T CA -0.133 62.040 62.100 0.121 0.000 0.966 103 T CB -0.379 68.523 68.868 0.056 0.000 1.134 103 T HN 0.271 nan 8.240 nan 0.000 0.573 104 S N -0.531 115.245 115.700 0.126 0.000 2.543 104 S HA 0.449 5.119 4.470 0.332 0.000 0.274 104 S C 0.555 175.217 174.600 0.104 0.000 1.149 104 S CA -0.942 57.315 58.200 0.095 0.000 0.866 104 S CB 2.071 65.318 63.200 0.078 0.000 1.111 104 S HN 0.197 nan 8.310 nan 0.000 0.457 105 K N 1.468 121.913 120.400 0.076 0.000 2.059 105 K HA -0.191 4.328 4.320 0.332 0.000 0.212 105 K C 1.790 178.436 176.600 0.076 0.000 1.050 105 K CA 2.334 58.663 56.287 0.070 0.000 0.927 105 K CB -0.354 32.175 32.500 0.048 0.000 0.714 105 K HN 0.677 nan 8.250 nan 0.000 0.447 106 E N 0.632 120.874 120.200 0.071 0.000 2.033 106 E HA -0.240 4.309 4.350 0.332 0.000 0.199 106 E C 1.953 178.606 176.600 0.089 0.000 1.011 106 E CA 1.803 58.245 56.400 0.069 0.000 0.815 106 E CB -0.018 29.719 29.700 0.062 0.000 0.755 106 E HN 0.371 nan 8.360 nan 0.000 0.451 107 K N -0.298 120.180 120.400 0.130 0.000 2.057 107 K HA -0.053 4.466 4.320 0.332 0.000 0.206 107 K C 2.040 178.745 176.600 0.175 0.000 1.050 107 K CA 0.983 57.392 56.287 0.204 0.000 0.935 107 K CB -0.086 32.596 32.500 0.302 0.000 0.715 107 K HN 0.061 nan 8.250 nan 0.000 0.439 108 A N 0.740 123.665 122.820 0.175 0.000 2.119 108 A HA -0.042 4.477 4.320 0.332 0.000 0.217 108 A C 1.942 179.583 177.584 0.096 0.000 1.153 108 A CA 1.053 53.185 52.037 0.158 0.000 0.692 108 A CB -0.215 18.911 19.000 0.210 0.000 0.799 108 A HN 0.109 nan 8.150 nan 0.000 0.458 109 S N 0.013 115.752 115.700 0.065 0.000 2.474 109 S HA 0.005 4.675 4.470 0.332 0.000 0.235 109 S C 2.120 176.728 174.600 0.013 0.000 0.997 109 S CA 0.768 58.999 58.200 0.052 0.000 0.949 109 S CB -0.297 62.932 63.200 0.047 0.000 0.766 109 S HN 0.788 nan 8.310 nan 0.000 0.517 110 A N 1.326 124.103 122.820 -0.071 0.000 2.084 110 A HA -0.212 4.307 4.320 0.332 0.000 0.221 110 A C 1.761 179.260 177.584 -0.141 0.000 1.161 110 A CA 1.440 53.386 52.037 -0.151 0.000 0.653 110 A CB -0.682 18.149 19.000 -0.281 0.000 0.802 110 A HN 0.540 nan 8.150 nan 0.000 0.457 111 H N -1.133 117.948 119.070 0.018 0.000 2.395 111 H HA -0.019 4.736 4.556 0.331 0.000 0.299 111 H C 1.948 177.373 175.328 0.163 0.000 1.070 111 H CA 1.472 57.613 56.048 0.155 0.000 1.356 111 H CB -0.228 29.578 29.762 0.073 0.000 1.401 111 H HN 0.367 nan 8.280 nan 0.000 0.524 112 L N 1.177 122.510 121.223 0.185 0.000 2.012 112 L HA -0.159 4.380 4.340 0.332 0.000 0.210 112 L C 2.447 179.379 176.870 0.104 0.000 1.073 112 L CA 1.494 56.405 54.840 0.119 0.000 0.748 112 L CB -0.834 41.270 42.059 0.074 0.000 0.891 112 L HN 0.027 nan 8.230 nan 0.000 0.431 113 K N -0.392 120.049 120.400 0.068 0.000 2.113 113 K HA -0.136 4.383 4.320 0.332 0.000 0.208 113 K C 1.915 178.540 176.600 0.043 0.000 1.047 113 K CA 1.359 57.668 56.287 0.036 0.000 0.928 113 K CB -0.822 31.678 32.500 -0.000 0.000 0.716 113 K HN 0.410 nan 8.250 nan 0.000 0.446 114 G N -2.214 106.636 108.800 0.084 0.000 2.813 114 G HA2 0.182 4.341 3.960 0.332 0.000 0.209 114 G HA3 0.182 4.341 3.960 0.332 0.000 0.209 114 G C 0.868 175.854 174.900 0.144 0.000 1.150 114 G CA 0.574 45.706 45.100 0.053 0.000 0.785 114 G HN 0.463 nan 8.290 nan 0.000 0.535 115 G N -1.448 107.480 108.800 0.213 0.000 2.296 115 G HA2 0.198 4.357 3.960 0.332 0.000 0.188 115 G HA3 0.198 4.357 3.960 0.332 0.000 0.188 115 G C 0.536 175.556 174.900 0.199 0.000 1.000 115 G CA 0.109 45.324 45.100 0.192 0.000 0.672 115 G HN 1.122 nan 8.290 nan 0.000 0.483 116 A N 0.281 123.246 122.820 0.241 0.000 2.386 116 A HA 0.715 5.234 4.320 0.332 0.000 0.248 116 A C 1.152 178.745 177.584 0.017 0.000 1.082 116 A CA 1.080 53.139 52.037 0.036 0.000 0.789 116 A CB 0.453 19.330 19.000 -0.204 0.000 1.025 116 A HN 0.317 nan 8.150 nan 0.000 0.490 117 K N -0.115 120.268 120.400 -0.029 0.000 2.284 117 K HA 0.106 4.625 4.320 0.332 0.000 0.198 117 K C 0.002 176.589 176.600 -0.022 0.000 1.048 117 K CA 0.991 57.270 56.287 -0.015 0.000 0.987 117 K CB 0.168 32.657 32.500 -0.019 0.000 0.800 117 K HN 0.626 nan 8.250 nan 0.000 0.486 118 K N 0.106 120.471 120.400 -0.058 0.000 2.532 118 K HA 0.414 4.933 4.320 0.332 0.000 0.265 118 K C -1.676 174.866 176.600 -0.098 0.000 0.948 118 K CA -0.637 55.619 56.287 -0.051 0.000 0.842 118 K CB 3.135 35.609 32.500 -0.043 0.000 1.392 118 K HN -0.264 nan 8.250 nan 0.000 0.436 119 V N 2.968 122.842 119.914 -0.066 0.000 2.735 119 V HA 0.535 4.854 4.120 0.332 0.000 0.310 119 V C -0.820 175.239 176.094 -0.059 0.000 1.061 119 V CA -0.829 61.415 62.300 -0.094 0.000 0.913 119 V CB 1.898 33.700 31.823 -0.036 0.000 1.005 119 V HN 0.596 nan 8.190 nan 0.000 0.428 120 I N 4.683 125.205 120.570 -0.081 0.000 2.382 120 I HA 0.451 4.820 4.170 0.332 0.000 0.286 120 I C -0.394 175.723 176.117 0.001 0.000 1.002 120 I CA -0.380 60.893 61.300 -0.045 0.000 1.135 120 I CB 1.566 39.515 38.000 -0.084 0.000 1.288 120 I HN 0.425 nan 8.210 nan 0.000 0.448 121 I N 5.002 125.603 120.570 0.052 0.000 2.496 121 I HA -0.001 4.368 4.170 0.332 0.000 0.285 121 I C 1.209 177.412 176.117 0.143 0.000 1.080 121 I CA 0.240 61.606 61.300 0.110 0.000 1.404 121 I CB 1.204 39.278 38.000 0.122 0.000 1.403 121 I HN 0.662 nan 8.210 nan 0.000 0.539 122 S N 5.330 121.149 115.700 0.199 0.000 2.815 122 S HA 0.671 5.340 4.470 0.332 0.000 0.254 122 S C 0.010 174.850 174.600 0.400 0.000 1.197 122 S CA -0.186 58.233 58.200 0.365 0.000 1.216 122 S CB -0.280 63.134 63.200 0.356 0.000 0.871 122 S HN 0.798 nan 8.310 nan 0.000 0.473 123 A N 0.801 123.798 122.820 0.295 0.000 2.490 123 A HA 0.697 5.216 4.320 0.332 0.000 0.292 123 A C -3.389 174.271 177.584 0.127 0.000 1.047 123 A CA -1.424 50.699 52.037 0.144 0.000 0.632 123 A CB -0.134 18.904 19.000 0.063 0.000 1.323 123 A HN 0.271 nan 8.150 nan 0.000 0.448 124 P HA 0.363 nan 4.420 nan 0.000 0.264 124 P C 0.340 177.671 177.300 0.052 0.000 1.193 124 P CA 0.847 63.981 63.100 0.057 0.000 0.763 124 P CB 0.770 32.488 31.700 0.031 0.000 0.810 125 G N 2.138 110.967 108.800 0.050 0.000 2.552 125 G HA2 0.573 4.732 3.960 0.332 0.000 0.318 125 G HA3 0.573 4.732 3.960 0.332 0.000 0.318 125 G C 0.123 175.043 174.900 0.033 0.000 1.240 125 G CA -0.685 44.444 45.100 0.047 0.000 1.002 125 G HN 0.568 nan 8.290 nan 0.000 0.493 126 G N -0.965 107.855 108.800 0.034 0.000 2.716 126 G HA2 0.242 4.401 3.960 0.332 0.000 0.251 126 G HA3 0.242 4.401 3.960 0.332 0.000 0.251 126 G C 0.910 175.821 174.900 0.018 0.000 1.224 126 G CA -0.443 44.672 45.100 0.025 0.000 0.891 126 G HN 0.468 nan 8.290 nan 0.000 0.561 127 K N 0.078 120.486 120.400 0.014 0.000 2.360 127 K HA -0.112 4.407 4.320 0.332 0.000 0.201 127 K C 1.934 178.538 176.600 0.007 0.000 1.046 127 K CA 1.414 57.706 56.287 0.008 0.000 0.945 127 K CB -0.022 32.482 32.500 0.008 0.000 0.750 127 K HN 0.707 nan 8.250 nan 0.000 0.464 128 D N 1.200 121.608 120.400 0.014 0.000 2.312 128 D HA -0.090 4.749 4.640 0.332 0.000 0.211 128 D C 1.085 177.392 176.300 0.012 0.000 0.964 128 D CA 0.232 54.242 54.000 0.017 0.000 0.877 128 D CB -0.728 40.087 40.800 0.026 0.000 0.924 128 D HN 0.013 nan 8.370 nan 0.000 0.515 129 V N -1.349 118.569 119.914 0.007 0.000 3.096 129 V HA 0.071 4.390 4.120 0.332 0.000 0.306 129 V C 0.917 176.982 176.094 -0.048 0.000 1.088 129 V CA -0.178 62.118 62.300 -0.007 0.000 1.129 129 V CB 0.883 32.705 31.823 -0.002 0.000 1.014 129 V HN -0.185 nan 8.190 nan 0.000 0.486 130 D N 1.927 122.274 120.400 -0.088 0.000 2.234 130 D HA 0.289 5.128 4.640 0.332 0.000 0.205 130 D C 0.684 176.743 176.300 -0.402 0.000 0.962 130 D CA 1.837 55.717 54.000 -0.201 0.000 0.855 130 D CB 0.509 41.203 40.800 -0.177 0.000 0.951 130 D HN 1.014 nan 8.370 nan 0.000 0.500 131 A N -0.572 122.070 122.820 -0.296 0.000 2.589 131 A HA 0.535 5.054 4.320 0.332 0.000 0.296 131 A C -0.947 176.577 177.584 -0.100 0.000 1.062 131 A CA -0.579 51.316 52.037 -0.236 0.000 0.686 131 A CB 1.642 20.448 19.000 -0.323 0.000 1.282 131 A HN -0.119 nan 8.150 nan 0.000 0.404 132 T N 2.774 117.295 114.554 -0.055 0.000 2.770 132 T HA 0.561 5.110 4.350 0.332 0.000 0.283 132 T C -0.550 174.151 174.700 0.003 0.000 0.988 132 T CA -0.180 61.913 62.100 -0.011 0.000 0.957 132 T CB 0.315 69.184 68.868 0.002 0.000 0.930 132 T HN 0.414 nan 8.240 nan 0.000 0.443 133 I N 3.768 124.352 120.570 0.023 0.000 2.433 133 I HA 0.422 4.791 4.170 0.332 0.000 0.292 133 I C -0.208 175.944 176.117 0.059 0.000 1.001 133 I CA -1.192 60.132 61.300 0.040 0.000 1.119 133 I CB 1.741 39.776 38.000 0.058 0.000 1.289 133 I HN 0.292 nan 8.210 nan 0.000 0.438 134 V N 7.383 127.334 119.914 0.061 0.000 2.313 134 V HA 0.224 4.543 4.120 0.332 0.000 0.278 134 V C -0.305 175.856 176.094 0.112 0.000 1.017 134 V CA -0.807 61.540 62.300 0.078 0.000 0.823 134 V CB 1.072 32.926 31.823 0.051 0.000 1.010 134 V HN 0.558 nan 8.190 nan 0.000 0.443 135 Y N 4.231 124.544 120.300 0.022 0.000 2.511 135 Y HA 0.437 5.186 4.550 0.332 0.000 0.332 135 Y C 1.355 177.310 175.900 0.092 0.000 1.177 135 Y CA 1.793 59.923 58.100 0.050 0.000 1.422 135 Y CB 1.009 39.413 38.460 -0.093 0.000 1.271 135 Y HN 0.853 nan 8.280 nan 0.000 0.550 136 G N 2.617 111.336 108.800 -0.135 0.000 2.254 136 G HA2 -0.278 3.882 3.960 0.332 0.000 0.225 136 G HA3 -0.278 3.882 3.960 0.332 0.000 0.225 136 G C 0.349 175.235 174.900 -0.023 0.000 1.003 136 G CA 0.339 45.432 45.100 -0.011 0.000 0.622 136 G HN 0.687 nan 8.290 nan 0.000 0.507 137 V N 0.982 120.877 119.914 -0.030 0.000 2.948 137 V HA 0.231 4.550 4.120 0.332 0.000 0.234 137 V C 1.549 177.572 176.094 -0.119 0.000 1.205 137 V CA 1.779 64.042 62.300 -0.062 0.000 1.234 137 V CB 0.444 32.252 31.823 -0.026 0.000 1.020 137 V HN 0.674 nan 8.190 nan 0.000 0.491 138 N N -0.128 118.506 118.700 -0.110 0.000 2.167 138 N HA -0.039 4.900 4.740 0.332 0.000 0.234 138 N C 1.383 176.803 175.510 -0.149 0.000 1.312 138 N CA 0.222 53.190 53.050 -0.136 0.000 0.861 138 N CB -0.618 37.829 38.487 -0.067 0.000 1.217 138 N HN 0.696 nan 8.380 nan 0.000 0.504 139 H N 0.013 118.996 119.070 -0.145 0.000 2.489 139 H HA -0.016 4.739 4.556 0.332 0.000 0.295 139 H C -0.113 175.172 175.328 -0.071 0.000 1.082 139 H CA 1.043 57.023 56.048 -0.114 0.000 1.295 139 H CB -0.170 29.460 29.762 -0.219 0.000 1.380 139 H HN 0.031 nan 8.280 nan 0.000 0.548 140 D N 1.623 121.741 120.400 -0.470 0.000 2.309 140 D HA -0.097 4.742 4.640 0.332 0.000 0.212 140 D C 2.295 178.543 176.300 -0.085 0.000 0.968 140 D CA 1.193 55.048 54.000 -0.243 0.000 0.882 140 D CB -0.071 40.555 40.800 -0.291 0.000 0.918 140 D HN 0.535 nan 8.370 nan 0.000 0.503 141 V N -1.376 118.505 119.914 -0.054 0.000 3.305 141 V HA 0.012 4.331 4.120 0.332 0.000 0.269 141 V C 1.034 177.203 176.094 0.124 0.000 1.157 141 V CA 0.147 62.460 62.300 0.022 0.000 1.157 141 V CB -0.901 30.933 31.823 0.018 0.000 0.772 141 V HN -0.022 nan 8.190 nan 0.000 0.498 142 L N 1.524 122.824 121.223 0.127 0.000 2.456 142 L HA 0.335 4.874 4.340 0.332 0.000 0.272 142 L C 0.360 177.287 176.870 0.094 0.000 1.189 142 L CA 0.589 55.568 54.840 0.231 0.000 0.846 142 L CB 0.468 42.633 42.059 0.177 0.000 1.111 142 L HN 0.255 nan 8.230 nan 0.000 0.475 143 K N 1.210 121.574 120.400 -0.059 0.000 2.426 143 K HA 0.447 4.966 4.320 0.332 0.000 0.251 143 K C 0.484 176.925 176.600 -0.265 0.000 0.941 143 K CA -0.534 55.561 56.287 -0.320 0.000 0.808 143 K CB 1.974 34.097 32.500 -0.630 0.000 1.265 143 K HN 0.572 nan 8.250 nan 0.000 0.432 144 A N 2.031 124.760 122.820 -0.151 0.000 1.927 144 A HA -0.305 4.214 4.320 0.332 0.000 0.220 144 A C 2.146 179.678 177.584 -0.088 0.000 1.185 144 A CA 2.661 54.647 52.037 -0.086 0.000 0.639 144 A CB -0.978 17.985 19.000 -0.062 0.000 0.820 144 A HN 0.911 nan 8.150 nan 0.000 0.451 145 E N -0.079 120.033 120.200 -0.146 0.000 2.153 145 E HA -0.153 4.396 4.350 0.332 0.000 0.194 145 E C 0.837 177.433 176.600 -0.007 0.000 0.988 145 E CA 0.942 57.289 56.400 -0.089 0.000 0.811 145 E CB -1.048 28.590 29.700 -0.102 0.000 0.746 145 E HN 0.914 nan 8.360 nan 0.000 0.466 146 H N 0.382 119.454 119.070 0.003 0.000 3.107 146 H HA 0.188 4.944 4.556 0.332 0.000 0.301 146 H C 1.597 176.926 175.328 0.002 0.000 0.981 146 H CA 0.216 56.267 56.048 0.005 0.000 1.443 146 H CB 1.204 30.970 29.762 0.006 0.000 1.479 146 H HN 0.446 nan 8.280 nan 0.000 0.564 147 T N -0.360 114.271 114.554 0.127 0.000 3.056 147 T HA 0.111 4.660 4.350 0.332 0.000 0.241 147 T C 0.536 175.263 174.700 0.045 0.000 1.006 147 T CA -0.136 62.003 62.100 0.065 0.000 1.115 147 T CB 0.383 69.281 68.868 0.050 0.000 0.939 147 T HN 0.214 nan 8.240 nan 0.000 0.462 148 V N 3.878 123.819 119.914 0.045 0.000 2.378 148 V HA 0.631 4.950 4.120 0.332 0.000 0.288 148 V C -0.219 175.879 176.094 0.007 0.000 1.016 148 V CA -1.267 61.052 62.300 0.030 0.000 0.840 148 V CB 1.026 32.877 31.823 0.047 0.000 0.994 148 V HN 0.612 nan 8.190 nan 0.000 0.431 149 I N 1.612 122.182 120.570 -0.000 0.000 3.067 149 I HA 0.903 5.272 4.170 0.332 0.000 0.312 149 I C -0.141 175.981 176.117 0.010 0.000 1.073 149 I CA -0.627 60.661 61.300 -0.020 0.000 1.016 149 I CB 2.412 40.393 38.000 -0.031 0.000 1.227 149 I HN 0.508 nan 8.210 nan 0.000 0.456 150 S N 1.357 117.065 115.700 0.013 0.000 2.501 150 S HA 0.365 5.034 4.470 0.332 0.000 0.301 150 S C 0.083 174.715 174.600 0.053 0.000 1.096 150 S CA -0.607 57.623 58.200 0.050 0.000 1.063 150 S CB 1.282 64.516 63.200 0.057 0.000 1.042 150 S HN 0.760 nan 8.310 nan 0.000 0.494 151 N N 2.802 121.553 118.700 0.086 0.000 2.383 151 N HA 0.370 5.309 4.740 0.332 0.000 0.192 151 N C 0.595 176.222 175.510 0.195 0.000 1.141 151 N CA 0.889 53.971 53.050 0.054 0.000 0.851 151 N CB -0.282 38.125 38.487 -0.134 0.000 0.976 151 N HN 1.042 nan 8.380 nan 0.000 0.465 152 A N -0.970 121.975 122.820 0.208 0.000 6.225 152 A HA -0.147 4.372 4.320 0.332 0.000 0.246 152 A C 0.314 178.075 177.584 0.296 0.000 2.218 152 A CA 0.484 52.643 52.037 0.204 0.000 0.703 152 A CB -2.027 17.066 19.000 0.155 0.000 0.991 152 A HN 0.700 nan 8.150 nan 0.000 0.360 153 S N -1.510 114.286 115.700 0.160 0.000 2.747 153 S HA 0.538 5.207 4.470 0.332 0.000 0.300 153 S C 1.521 176.125 174.600 0.007 0.000 1.121 153 S CA 0.233 58.417 58.200 -0.027 0.000 0.995 153 S CB 0.876 64.059 63.200 -0.028 0.000 1.113 153 S HN 2.392 nan 8.310 nan 0.000 0.547 154 C N 0.006 119.189 119.300 -0.195 0.000 2.413 154 C HA -0.041 4.619 4.460 0.332 0.000 0.276 154 C C 2.568 177.544 174.990 -0.024 0.000 1.236 154 C CA 1.303 60.370 59.018 0.081 0.000 1.735 154 C CB -2.366 25.519 27.740 0.242 0.000 2.031 154 C HN 0.910 nan 8.230 nan 0.000 0.474 155 T N 1.397 115.946 114.554 -0.008 0.000 2.708 155 T HA -0.135 4.414 4.350 0.332 0.000 0.266 155 T C 1.853 176.433 174.700 -0.200 0.000 1.037 155 T CA 2.380 64.355 62.100 -0.208 0.000 1.146 155 T CB -0.823 68.067 68.868 0.037 0.000 0.865 155 T HN 0.699 nan 8.240 nan 0.000 0.435 156 T N 2.343 116.860 114.554 -0.062 0.000 2.720 156 T HA -0.121 4.429 4.350 0.332 0.000 0.268 156 T C 1.953 176.634 174.700 -0.032 0.000 1.037 156 T CA 1.466 63.547 62.100 -0.032 0.000 1.144 156 T CB -0.536 68.345 68.868 0.021 0.000 0.864 156 T HN 0.394 nan 8.240 nan 0.000 0.444 157 N N 0.089 118.797 118.700 0.012 0.000 2.289 157 N HA -0.051 4.888 4.740 0.332 0.000 0.184 157 N C 1.931 177.407 175.510 -0.057 0.000 1.016 157 N CA 0.722 53.791 53.050 0.030 0.000 0.872 157 N CB -0.384 38.186 38.487 0.139 0.000 0.973 157 N HN 0.440 nan 8.380 nan 0.000 0.433 158 C N -0.596 118.567 119.300 -0.228 0.000 2.492 158 C HA 0.229 4.888 4.460 0.332 0.000 0.279 158 C C 2.286 177.168 174.990 -0.180 0.000 1.335 158 C CA -0.024 58.813 59.018 -0.302 0.000 1.734 158 C CB -1.009 26.221 27.740 -0.849 0.000 2.027 158 C HN 0.443 nan 8.230 nan 0.000 0.496 159 L N 1.854 122.975 121.223 -0.169 0.000 2.127 159 L HA 0.286 4.826 4.340 0.332 0.000 0.203 159 L C 2.633 179.465 176.870 -0.063 0.000 1.080 159 L CA 2.254 57.033 54.840 -0.102 0.000 0.768 159 L CB -0.982 41.019 42.059 -0.096 0.000 0.924 159 L HN 0.310 nan 8.230 nan 0.000 0.444 160 A N 0.579 123.367 122.820 -0.053 0.000 1.865 160 A HA -0.109 4.410 4.320 0.332 0.000 0.217 160 A C -0.037 177.526 177.584 -0.036 0.000 1.191 160 A CA 2.078 54.090 52.037 -0.041 0.000 0.623 160 A CB -2.144 16.841 19.000 -0.026 0.000 0.826 160 A HN 0.457 nan 8.150 nan 0.000 0.444 161 P HA -0.088 nan 4.420 nan 0.000 0.223 161 P C 1.607 178.903 177.300 -0.006 0.000 1.151 161 P CA 0.519 63.616 63.100 -0.004 0.000 0.787 161 P CB -0.060 31.656 31.700 0.026 0.000 0.788 162 L N -0.799 120.424 121.223 -0.001 0.000 2.044 162 L HA -0.068 4.471 4.340 0.332 0.000 0.205 162 L C 2.135 178.989 176.870 -0.027 0.000 1.075 162 L CA 1.552 56.408 54.840 0.026 0.000 0.747 162 L CB -0.670 41.423 42.059 0.057 0.000 0.903 162 L HN -0.124 nan 8.230 nan 0.000 0.435 163 V N -0.059 119.817 119.914 -0.063 0.000 2.488 163 V HA -0.227 4.092 4.120 0.332 0.000 0.246 163 V C 2.595 178.601 176.094 -0.146 0.000 1.046 163 V CA 1.671 63.890 62.300 -0.135 0.000 1.053 163 V CB -0.179 31.555 31.823 -0.149 0.000 0.679 163 V HN 0.454 nan 8.190 nan 0.000 0.458 164 K N 0.481 120.821 120.400 -0.101 0.000 2.000 164 K HA -0.185 4.334 4.320 0.332 0.000 0.218 164 K C -0.228 176.316 176.600 -0.093 0.000 1.053 164 K CA 2.447 58.679 56.287 -0.091 0.000 0.946 164 K CB -1.306 31.154 32.500 -0.066 0.000 0.723 164 K HN 0.455 nan 8.250 nan 0.000 0.446 165 P HA -0.099 nan 4.420 nan 0.000 0.222 165 P C 1.214 178.463 177.300 -0.085 0.000 1.147 165 P CA 1.129 64.180 63.100 -0.082 0.000 0.790 165 P CB 0.011 31.659 31.700 -0.087 0.000 0.780 166 L N -0.910 120.251 121.223 -0.102 0.000 2.131 166 L HA -0.053 4.487 4.340 0.332 0.000 0.206 166 L C 2.331 179.131 176.870 -0.117 0.000 1.087 166 L CA 1.277 56.069 54.840 -0.081 0.000 0.767 166 L CB -1.008 41.011 42.059 -0.066 0.000 0.917 166 L HN -0.025 nan 8.230 nan 0.000 0.441 167 N N 0.077 118.667 118.700 -0.185 0.000 2.309 167 N HA -0.189 4.750 4.740 0.332 0.000 0.182 167 N C 1.389 176.846 175.510 -0.087 0.000 1.018 167 N CA 1.145 54.099 53.050 -0.160 0.000 0.876 167 N CB 0.060 38.439 38.487 -0.179 0.000 0.972 167 N HN 0.191 nan 8.380 nan 0.000 0.434 168 D N -0.844 119.511 120.400 -0.075 0.000 2.162 168 D HA -0.008 4.831 4.640 0.332 0.000 0.203 168 D C 1.911 178.189 176.300 -0.037 0.000 0.967 168 D CA 1.470 55.439 54.000 -0.053 0.000 0.840 168 D CB -0.058 40.710 40.800 -0.052 0.000 0.972 168 D HN 0.511 nan 8.370 nan 0.000 0.482 169 K N -0.020 120.361 120.400 -0.032 0.000 2.350 169 K HA 0.253 4.773 4.320 0.332 0.000 0.196 169 K C 1.938 178.538 176.600 0.001 0.000 1.084 169 K CA 0.152 56.429 56.287 -0.017 0.000 0.967 169 K CB -0.058 32.430 32.500 -0.020 0.000 0.950 169 K HN 0.087 nan 8.250 nan 0.000 0.512 170 I N -0.944 119.633 120.570 0.012 0.000 2.899 170 I HA 0.342 4.711 4.170 0.332 0.000 0.257 170 I C 1.011 177.153 176.117 0.042 0.000 1.115 170 I CA 0.729 62.056 61.300 0.046 0.000 1.451 170 I CB 0.865 38.928 38.000 0.106 0.000 1.251 170 I HN 0.449 nan 8.210 nan 0.000 0.456 171 G N 2.301 111.113 108.800 0.019 0.000 3.055 171 G HA2 -0.043 4.116 3.960 0.332 0.000 0.685 171 G HA3 -0.043 4.116 3.960 0.332 0.000 0.685 171 G C -1.310 173.606 174.900 0.027 0.000 1.212 171 G CA -0.802 44.302 45.100 0.007 0.000 0.822 171 G HN 0.222 nan 8.290 nan 0.000 0.610 172 L N 1.465 122.662 121.223 -0.043 0.000 2.349 172 L HA 0.789 5.328 4.340 0.332 0.000 0.278 172 L C 1.036 177.912 176.870 0.010 0.000 0.996 172 L CA -0.780 54.032 54.840 -0.047 0.000 0.825 172 L CB 1.702 43.563 42.059 -0.330 0.000 1.243 172 L HN 0.795 nan 8.230 nan 0.000 0.412 173 E N 2.155 122.404 120.200 0.082 0.000 2.024 173 E HA 0.069 4.618 4.350 0.332 0.000 0.190 173 E C 0.017 176.645 176.600 0.046 0.000 0.974 173 E CA 1.566 58.000 56.400 0.056 0.000 0.810 173 E CB 0.345 30.085 29.700 0.067 0.000 0.775 173 E HN 0.768 nan 8.360 nan 0.000 0.453 174 T N -2.986 111.616 114.554 0.079 0.000 2.864 174 T HA 0.795 5.344 4.350 0.332 0.000 0.299 174 T C -0.107 174.664 174.700 0.118 0.000 1.166 174 T CA -0.638 61.502 62.100 0.067 0.000 1.007 174 T CB 1.752 70.653 68.868 0.055 0.000 1.219 174 T HN 0.225 nan 8.240 nan 0.000 0.506 175 G N 0.063 108.917 108.800 0.091 0.000 2.718 175 G HA2 0.660 4.819 3.960 0.332 0.000 0.295 175 G HA3 0.660 4.819 3.960 0.332 0.000 0.295 175 G C -2.013 172.935 174.900 0.081 0.000 1.421 175 G CA -0.938 44.241 45.100 0.132 0.000 0.902 175 G HN 0.855 nan 8.290 nan 0.000 0.501 176 L N 1.387 122.660 121.223 0.083 0.000 2.431 176 L HA 0.635 5.174 4.340 0.332 0.000 0.266 176 L C -0.431 176.450 176.870 0.018 0.000 0.978 176 L CA -0.742 54.128 54.840 0.050 0.000 0.822 176 L CB 2.611 44.704 42.059 0.057 0.000 1.310 176 L HN 0.493 nan 8.230 nan 0.000 0.409 177 M N 2.019 121.606 119.600 -0.022 0.000 2.383 177 M HA 0.545 5.224 4.480 0.332 0.000 0.325 177 M C -1.323 174.850 176.300 -0.212 0.000 1.092 177 M CA -0.118 55.135 55.300 -0.078 0.000 0.961 177 M CB 2.176 34.741 32.600 -0.059 0.000 1.672 177 M HN 0.534 nan 8.290 nan 0.000 0.438 178 T N 2.319 116.723 114.554 -0.250 0.000 2.824 178 T HA 0.382 4.931 4.350 0.332 0.000 0.282 178 T C -0.776 173.796 174.700 -0.213 0.000 0.993 178 T CA -0.375 61.487 62.100 -0.398 0.000 0.967 178 T CB 1.592 70.208 68.868 -0.421 0.000 0.960 178 T HN 0.691 nan 8.240 nan 0.000 0.441 179 T N 3.677 118.138 114.554 -0.156 0.000 2.779 179 T HA 0.600 5.149 4.350 0.332 0.000 0.280 179 T C -0.313 174.391 174.700 0.006 0.000 0.987 179 T CA -0.707 61.383 62.100 -0.018 0.000 0.966 179 T CB 0.030 68.973 68.868 0.126 0.000 0.933 179 T HN 0.466 nan 8.240 nan 0.000 0.442 180 I N 6.262 126.819 120.570 -0.021 0.000 2.291 180 I HA 0.296 4.665 4.170 0.332 0.000 0.290 180 I C 0.141 176.261 176.117 0.005 0.000 1.050 180 I CA -0.726 60.568 61.300 -0.009 0.000 1.245 180 I CB 0.314 38.282 38.000 -0.054 0.000 1.405 180 I HN 0.521 nan 8.210 nan 0.000 0.478 181 H N 5.667 124.713 119.070 -0.040 0.000 2.495 181 H HA 0.558 5.311 4.556 0.328 0.000 0.348 181 H C -0.430 174.857 175.328 -0.069 0.000 1.113 181 H CA -0.626 55.384 56.048 -0.062 0.000 1.195 181 H CB 2.061 31.818 29.762 -0.008 0.000 1.521 181 H HN 0.686 nan 8.280 nan 0.000 0.509 182 A N 4.156 127.025 122.820 0.082 0.000 2.507 182 A HA 0.122 4.641 4.320 0.332 0.000 0.235 182 A C -0.378 177.295 177.584 0.148 0.000 1.070 182 A CA -0.094 51.939 52.037 -0.006 0.000 0.768 182 A CB -0.426 18.495 19.000 -0.132 0.000 1.011 182 A HN 0.644 nan 8.150 nan 0.000 0.502 183 Y N 0.246 120.604 120.300 0.096 0.000 2.330 183 Y HA 0.554 5.303 4.550 0.331 0.000 0.341 183 Y C 0.675 176.608 175.900 0.055 0.000 1.278 183 Y CA -0.605 57.527 58.100 0.054 0.000 1.453 183 Y CB -0.323 38.155 38.460 0.031 0.000 1.342 183 Y HN 0.806 nan 8.280 nan 0.000 0.590 184 T N -2.224 112.500 114.554 0.283 0.000 2.838 184 T HA 0.341 4.890 4.350 0.332 0.000 0.292 184 T C 0.136 174.904 174.700 0.114 0.000 1.113 184 T CA -1.056 61.149 62.100 0.176 0.000 1.008 184 T CB 1.302 70.215 68.868 0.076 0.000 1.259 184 T HN 0.571 nan 8.240 nan 0.000 0.520 185 N N 1.152 119.907 118.700 0.092 0.000 2.515 185 N HA -0.037 4.902 4.740 0.332 0.000 0.185 185 N C 1.229 176.773 175.510 0.057 0.000 1.109 185 N CA 0.746 53.836 53.050 0.067 0.000 0.903 185 N CB -0.200 38.336 38.487 0.080 0.000 0.969 185 N HN 0.805 nan 8.380 nan 0.000 0.450 186 D N -0.487 119.944 120.400 0.053 0.000 2.378 186 D HA -0.079 4.760 4.640 0.332 0.000 0.227 186 D C 0.359 176.729 176.300 0.117 0.000 1.012 186 D CA 0.348 54.395 54.000 0.079 0.000 0.905 186 D CB 0.312 41.147 40.800 0.057 0.000 0.895 186 D HN 0.272 nan 8.370 nan 0.000 0.532 187 Q N -0.099 119.721 119.800 0.033 0.000 2.427 187 Q HA 0.522 5.061 4.340 0.332 0.000 0.232 187 Q C -0.221 175.759 176.000 -0.032 0.000 1.018 187 Q CA -1.100 54.681 55.803 -0.037 0.000 0.965 187 Q CB 2.608 31.310 28.738 -0.061 0.000 1.232 187 Q HN 0.124 nan 8.270 nan 0.000 0.510 188 V N -2.056 117.815 119.914 -0.073 0.000 3.001 188 V HA 0.383 4.703 4.120 0.332 0.000 0.314 188 V C 0.143 176.176 176.094 -0.102 0.000 1.099 188 V CA -0.677 61.589 62.300 -0.057 0.000 0.989 188 V CB 1.280 33.088 31.823 -0.026 0.000 1.040 188 V HN 0.803 nan 8.190 nan 0.000 0.434 189 L N 1.134 122.305 121.223 -0.087 0.000 2.127 189 L HA 0.259 4.799 4.340 0.332 0.000 0.203 189 L C 1.344 178.161 176.870 -0.088 0.000 1.080 189 L CA 1.802 56.583 54.840 -0.098 0.000 0.768 189 L CB 0.165 42.179 42.059 -0.074 0.000 0.924 189 L HN 0.982 nan 8.230 nan 0.000 0.444 190 T N -1.685 112.826 114.554 -0.072 0.000 2.900 190 T HA 0.234 4.783 4.350 0.332 0.000 0.303 190 T C -1.396 173.272 174.700 -0.053 0.000 1.142 190 T CA -0.900 61.151 62.100 -0.082 0.000 1.007 190 T CB 1.263 70.079 68.868 -0.086 0.000 1.156 190 T HN -0.133 nan 8.240 nan 0.000 0.490 191 D N 1.568 121.935 120.400 -0.055 0.000 2.533 191 D HA 0.417 5.256 4.640 0.332 0.000 0.236 191 D C -0.159 176.136 176.300 -0.007 0.000 1.137 191 D CA 0.786 54.765 54.000 -0.035 0.000 0.867 191 D CB 0.765 41.545 40.800 -0.033 0.000 1.170 191 D HN 0.383 nan 8.370 nan 0.000 0.474 192 V N 2.549 122.469 119.914 0.010 0.000 3.234 192 V HA 0.157 4.476 4.120 0.332 0.000 0.280 192 V C -1.549 174.594 176.094 0.081 0.000 1.580 192 V CA -1.103 61.230 62.300 0.055 0.000 1.032 192 V CB 1.454 33.311 31.823 0.058 0.000 1.203 192 V HN 0.540 nan 8.190 nan 0.000 0.459 193 Y N 5.329 125.651 120.300 0.037 0.000 2.805 193 Y HA 0.403 5.153 4.550 0.333 0.000 0.337 193 Y C -0.131 175.830 175.900 0.102 0.000 1.252 193 Y CA 1.331 59.460 58.100 0.050 0.000 1.515 193 Y CB 0.196 38.669 38.460 0.021 0.000 1.305 193 Y HN 0.853 nan 8.280 nan 0.000 0.600 194 H N 4.634 122.973 119.070 -1.217 0.000 3.068 194 H HA 0.104 4.861 4.556 0.334 0.000 0.342 194 H C 0.220 175.021 175.328 -0.878 0.000 1.284 194 H CA -0.009 55.555 56.048 -0.808 0.000 1.181 194 H CB 1.573 31.132 29.762 -0.339 0.000 1.898 194 H HN 0.865 nan 8.280 nan 0.000 0.540 195 E N 1.382 121.283 120.200 -0.498 0.000 2.153 195 E HA -0.128 4.422 4.350 0.332 0.000 0.194 195 E C -0.189 176.412 176.600 0.002 0.000 0.988 195 E CA 0.797 57.090 56.400 -0.178 0.000 0.811 195 E CB 0.331 29.963 29.700 -0.114 0.000 0.746 195 E HN 0.248 nan 8.360 nan 0.000 0.466 196 D N 0.424 120.982 120.400 0.263 0.000 2.317 196 D HA 0.060 4.899 4.640 0.332 0.000 0.234 196 D C 0.600 176.860 176.300 -0.067 0.000 1.112 196 D CA -0.450 53.588 54.000 0.063 0.000 0.840 196 D CB 1.626 42.426 40.800 -0.000 0.000 1.078 196 D HN 0.002 nan 8.370 nan 0.000 0.486 197 L N 4.451 125.633 121.223 -0.068 0.000 2.191 197 L HA -0.042 4.497 4.340 0.332 0.000 0.212 197 L C 2.337 179.149 176.870 -0.096 0.000 1.103 197 L CA 1.305 56.098 54.840 -0.078 0.000 0.769 197 L CB -0.284 41.746 42.059 -0.048 0.000 0.908 197 L HN 0.416 nan 8.230 nan 0.000 0.438 198 R N -1.179 119.256 120.500 -0.108 0.000 2.100 198 R HA 0.045 4.584 4.340 0.332 0.000 0.220 198 R C 2.103 178.303 176.300 -0.166 0.000 1.091 198 R CA 0.452 56.488 56.100 -0.106 0.000 0.986 198 R CB -0.199 30.054 30.300 -0.078 0.000 0.888 198 R HN 0.300 nan 8.270 nan 0.000 0.444 199 R N 0.779 121.107 120.500 -0.286 0.000 2.280 199 R HA 0.052 4.591 4.340 0.332 0.000 0.207 199 R C 1.870 177.886 176.300 -0.473 0.000 1.043 199 R CA 0.737 56.557 56.100 -0.467 0.000 1.006 199 R CB -0.074 29.736 30.300 -0.816 0.000 0.885 199 R HN 0.143 nan 8.270 nan 0.000 0.467 200 A N 1.154 123.785 122.820 -0.314 0.000 2.216 200 A HA -0.042 4.477 4.320 0.332 0.000 0.214 200 A C 0.442 177.965 177.584 -0.101 0.000 1.160 200 A CA 0.669 52.615 52.037 -0.151 0.000 0.725 200 A CB 0.007 18.944 19.000 -0.104 0.000 0.784 200 A HN 0.008 nan 8.150 nan 0.000 0.472 201 R N 0.100 120.534 120.500 -0.109 0.000 2.540 201 R HA 0.333 4.872 4.340 0.332 0.000 0.287 201 R C 0.086 176.347 176.300 -0.065 0.000 0.980 201 R CA -0.441 55.617 56.100 -0.070 0.000 0.966 201 R CB 0.531 30.799 30.300 -0.053 0.000 1.106 201 R HN 0.185 nan 8.270 nan 0.000 0.480 202 S N 1.283 116.949 115.700 -0.056 0.000 2.737 202 S HA -0.037 4.632 4.470 0.332 0.000 0.315 202 S C 1.387 175.981 174.600 -0.010 0.000 1.236 202 S CA 0.302 58.470 58.200 -0.054 0.000 1.093 202 S CB 0.239 63.385 63.200 -0.090 0.000 0.832 202 S HN 0.632 nan 8.310 nan 0.000 0.507 203 A N 4.265 127.060 122.820 -0.043 0.000 2.121 203 A HA -0.003 4.516 4.320 0.332 0.000 0.218 203 A C 2.224 179.874 177.584 0.109 0.000 1.154 203 A CA 1.627 53.664 52.037 0.000 0.000 0.679 203 A CB -0.880 18.034 19.000 -0.144 0.000 0.795 203 A HN 1.064 nan 8.150 nan 0.000 0.458 204 T N -5.379 109.240 114.554 0.109 0.000 3.065 204 T HA 0.078 4.627 4.350 0.332 0.000 0.252 204 T C 1.188 176.060 174.700 0.287 0.000 1.099 204 T CA 1.186 63.425 62.100 0.231 0.000 1.063 204 T CB -0.273 68.742 68.868 0.245 0.000 0.948 204 T HN 0.491 nan 8.240 nan 0.000 0.506 205 H N -0.084 119.008 119.070 0.037 0.000 2.893 205 H HA 0.593 5.151 4.556 0.004 0.000 0.270 205 H C -0.105 175.241 175.328 0.030 0.000 1.095 205 H CA -0.510 55.556 56.048 0.030 0.000 1.186 205 H CB 0.936 30.706 29.762 0.013 0.000 1.562 205 H HN 0.234 nan 8.280 nan 0.000 0.536 206 S N 0.151 115.930 115.700 0.132 0.000 2.588 206 S HA 0.346 5.015 4.470 0.332 0.000 0.275 206 S C -0.907 173.735 174.600 0.071 0.000 1.130 206 S CA -0.935 57.315 58.200 0.084 0.000 0.855 206 S CB 2.351 65.591 63.200 0.067 0.000 1.116 206 S HN 0.172 nan 8.310 nan 0.000 0.472 207 Q N 1.394 121.227 119.800 0.054 0.000 2.294 207 Q HA 0.486 5.025 4.340 0.332 0.000 0.257 207 Q C -0.931 175.097 176.000 0.046 0.000 0.955 207 Q CA 0.238 56.073 55.803 0.052 0.000 0.936 207 Q CB 0.833 29.598 28.738 0.046 0.000 1.188 207 Q HN 0.478 nan 8.270 nan 0.000 0.420 208 I N 4.973 125.571 120.570 0.047 0.000 2.411 208 I HA 0.309 4.678 4.170 0.332 0.000 0.284 208 I C -2.396 173.743 176.117 0.037 0.000 1.012 208 I CA -2.486 58.829 61.300 0.025 0.000 1.119 208 I CB 1.829 39.831 38.000 0.003 0.000 1.261 208 I HN 0.294 nan 8.210 nan 0.000 0.448 209 P HA 0.262 nan 4.420 nan 0.000 0.280 209 P C -0.699 176.621 177.300 0.033 0.000 1.244 209 P CA -0.143 63.001 63.100 0.073 0.000 0.784 209 P CB 1.090 32.810 31.700 0.033 0.000 0.913 210 T N -0.767 113.830 114.554 0.071 0.000 2.868 210 T HA 0.464 5.014 4.350 0.332 0.000 0.306 210 T C -0.535 174.206 174.700 0.069 0.000 1.224 210 T CA -1.220 60.896 62.100 0.028 0.000 1.012 210 T CB 1.155 70.016 68.868 -0.013 0.000 1.221 210 T HN 0.070 nan 8.240 nan 0.000 0.499 211 K N 0.736 121.156 120.400 0.034 0.000 2.319 211 K HA 0.533 5.053 4.320 0.332 0.000 0.265 211 K C -0.131 176.497 176.600 0.048 0.000 1.000 211 K CA -0.262 56.055 56.287 0.051 0.000 0.943 211 K CB 0.806 33.317 32.500 0.019 0.000 0.950 211 K HN 0.707 nan 8.250 nan 0.000 0.485 212 T N -0.220 114.373 114.554 0.064 0.000 2.993 212 T HA 0.354 4.903 4.350 0.332 0.000 0.312 212 T C 0.529 175.252 174.700 0.039 0.000 1.115 212 T CA -0.597 61.528 62.100 0.041 0.000 1.027 212 T CB 1.392 70.288 68.868 0.046 0.000 1.116 212 T HN 0.624 nan 8.240 nan 0.000 0.464 213 G N 1.486 110.300 108.800 0.024 0.000 2.985 213 G HA2 0.331 4.490 3.960 0.332 0.000 0.209 213 G HA3 0.331 4.490 3.960 0.332 0.000 0.209 213 G C 1.568 176.478 174.900 0.018 0.000 1.165 213 G CA 0.668 45.781 45.100 0.021 0.000 0.776 213 G HN 0.947 nan 8.290 nan 0.000 0.541 214 A N 1.197 124.027 122.820 0.017 0.000 1.948 214 A HA 0.147 4.667 4.320 0.332 0.000 0.220 214 A C 2.734 180.317 177.584 -0.002 0.000 1.177 214 A CA 2.235 54.276 52.037 0.007 0.000 0.636 214 A CB -0.560 18.440 19.000 0.001 0.000 0.815 214 A HN 0.641 nan 8.150 nan 0.000 0.449 215 A N -0.167 122.656 122.820 0.004 0.000 1.841 215 A HA 0.198 4.718 4.320 0.332 0.000 0.214 215 A C 2.566 180.149 177.584 -0.002 0.000 1.195 215 A CA 2.116 54.152 52.037 -0.002 0.000 0.611 215 A CB -1.249 17.757 19.000 0.010 0.000 0.835 215 A HN 1.151 nan 8.150 nan 0.000 0.443 216 A N -0.020 122.803 122.820 0.006 0.000 1.917 216 A HA 0.024 4.543 4.320 0.332 0.000 0.219 216 A C 2.496 180.080 177.584 -0.001 0.000 1.182 216 A CA 2.568 54.607 52.037 0.004 0.000 0.633 216 A CB -1.129 17.876 19.000 0.009 0.000 0.819 216 A HN 1.202 nan 8.150 nan 0.000 0.448 217 A N -0.776 122.045 122.820 0.001 0.000 2.019 217 A HA 0.035 4.554 4.320 0.332 0.000 0.219 217 A C 2.086 179.666 177.584 -0.006 0.000 1.164 217 A CA 1.571 53.609 52.037 0.001 0.000 0.644 217 A CB -0.829 18.177 19.000 0.010 0.000 0.805 217 A HN 0.461 nan 8.150 nan 0.000 0.449 218 V N -0.047 119.859 119.914 -0.013 0.000 2.828 218 V HA -0.194 4.125 4.120 0.332 0.000 0.260 218 V C 2.618 178.695 176.094 -0.027 0.000 1.101 218 V CA 1.626 63.912 62.300 -0.024 0.000 1.123 218 V CB -1.235 30.567 31.823 -0.036 0.000 0.704 218 V HN 0.630 nan 8.190 nan 0.000 0.493 219 G N -0.135 108.652 108.800 -0.021 0.000 2.402 219 G HA2 -0.165 3.994 3.960 0.332 0.000 0.216 219 G HA3 -0.165 3.994 3.960 0.332 0.000 0.216 219 G C 1.512 176.401 174.900 -0.019 0.000 1.162 219 G CA 0.606 45.693 45.100 -0.021 0.000 0.777 219 G HN 0.489 nan 8.290 nan 0.000 0.539 220 L N 0.683 121.898 121.223 -0.014 0.000 2.131 220 L HA -0.056 4.483 4.340 0.332 0.000 0.210 220 L C 2.928 179.787 176.870 -0.017 0.000 1.092 220 L CA 1.188 56.020 54.840 -0.013 0.000 0.759 220 L CB -0.370 41.684 42.059 -0.008 0.000 0.903 220 L HN 0.300 nan 8.230 nan 0.000 0.435 221 V N -3.249 116.655 119.914 -0.018 0.000 3.307 221 V HA 0.129 4.448 4.120 0.332 0.000 0.253 221 V C 0.965 177.040 176.094 -0.033 0.000 1.149 221 V CA 0.303 62.590 62.300 -0.022 0.000 1.112 221 V CB 0.194 32.009 31.823 -0.014 0.000 0.777 221 V HN 0.244 nan 8.190 nan 0.000 0.464 222 L N 1.084 122.287 121.223 -0.034 0.000 2.529 222 L HA 0.451 4.991 4.340 0.332 0.000 0.246 222 L C -1.861 174.986 176.870 -0.038 0.000 1.394 222 L CA -1.430 53.385 54.840 -0.042 0.000 0.906 222 L CB 1.652 43.681 42.059 -0.050 0.000 1.170 222 L HN 0.053 nan 8.230 nan 0.000 0.501 223 P HA -0.260 nan 4.420 nan 0.000 0.218 223 P C 1.375 178.658 177.300 -0.028 0.000 1.150 223 P CA 1.247 64.331 63.100 -0.027 0.000 0.841 223 P CB 0.161 31.846 31.700 -0.024 0.000 0.784 224 E N -0.019 120.161 120.200 -0.034 0.000 2.401 224 E HA -0.147 4.402 4.350 0.332 0.000 0.199 224 E C 1.055 177.632 176.600 -0.039 0.000 1.023 224 E CA 0.991 57.370 56.400 -0.035 0.000 0.859 224 E CB -0.860 28.816 29.700 -0.040 0.000 0.780 224 E HN 0.342 nan 8.360 nan 0.000 0.523 225 L N 1.489 122.687 121.223 -0.042 0.000 3.017 225 L HA 0.241 4.780 4.340 0.332 0.000 0.255 225 L C 0.293 177.145 176.870 -0.031 0.000 1.247 225 L CA -0.640 54.173 54.840 -0.044 0.000 1.038 225 L CB -0.213 41.809 42.059 -0.062 0.000 1.380 225 L HN -0.061 nan 8.230 nan 0.000 0.548 226 N N 1.115 119.801 118.700 -0.023 0.000 2.434 226 N HA 0.183 5.122 4.740 0.332 0.000 0.268 226 N C 1.267 176.771 175.510 -0.011 0.000 1.256 226 N CA 1.316 54.357 53.050 -0.016 0.000 0.914 226 N CB 0.530 39.010 38.487 -0.013 0.000 1.088 226 N HN 0.364 nan 8.380 nan 0.000 0.478 227 G N 2.985 111.781 108.800 -0.007 0.000 2.159 227 G HA2 -0.297 3.862 3.960 0.332 0.000 0.256 227 G HA3 -0.297 3.862 3.960 0.332 0.000 0.256 227 G C 0.774 175.675 174.900 0.001 0.000 0.977 227 G CA 0.537 45.636 45.100 -0.001 0.000 0.652 227 G HN 0.649 nan 8.290 nan 0.000 0.531 228 K N -0.914 119.483 120.400 -0.005 0.000 2.354 228 K HA 0.400 4.920 4.320 0.332 0.000 0.194 228 K C 0.814 177.416 176.600 0.004 0.000 1.045 228 K CA 0.245 56.531 56.287 -0.002 0.000 1.026 228 K CB 0.560 33.050 32.500 -0.016 0.000 0.866 228 K HN 0.383 nan 8.250 nan 0.000 0.530 229 L N 1.052 122.276 121.223 0.000 0.000 2.346 229 L HA 0.405 4.944 4.340 0.332 0.000 0.274 229 L C -0.796 176.085 176.870 0.017 0.000 1.007 229 L CA -0.848 53.996 54.840 0.006 0.000 0.818 229 L CB 1.648 43.700 42.059 -0.012 0.000 1.284 229 L HN -0.091 nan 8.230 nan 0.000 0.424 230 D N 0.314 120.733 120.400 0.031 0.000 2.579 230 D HA 0.845 5.684 4.640 0.332 0.000 0.257 230 D C -0.679 175.656 176.300 0.058 0.000 1.176 230 D CA 0.031 54.058 54.000 0.045 0.000 0.914 230 D CB 2.814 43.645 40.800 0.052 0.000 1.431 230 D HN 0.693 nan 8.370 nan 0.000 0.454 231 G N -0.628 108.227 108.800 0.092 0.000 2.317 231 G HA2 0.516 4.675 3.960 0.332 0.000 0.293 231 G HA3 0.516 4.675 3.960 0.332 0.000 0.293 231 G C -1.986 173.033 174.900 0.199 0.000 1.287 231 G CA -0.167 44.995 45.100 0.103 0.000 0.850 231 G HN 0.730 nan 8.290 nan 0.000 0.515 232 Y N -2.981 117.328 120.300 0.014 0.000 2.788 232 Y HA 0.873 5.620 4.550 0.329 0.000 0.335 232 Y C -0.291 175.624 175.900 0.025 0.000 1.287 232 Y CA -1.094 57.014 58.100 0.013 0.000 1.068 232 Y CB 0.841 39.305 38.460 0.005 0.000 1.340 232 Y HN 1.571 nan 8.280 nan 0.000 0.449 233 A N 0.904 123.832 122.820 0.181 0.000 2.354 233 A HA 0.860 5.379 4.320 0.332 0.000 0.321 233 A C -1.580 176.101 177.584 0.163 0.000 1.125 233 A CA -0.921 51.169 52.037 0.088 0.000 0.799 233 A CB 1.114 20.163 19.000 0.083 0.000 1.293 233 A HN 0.676 nan 8.150 nan 0.000 0.452 234 I N 1.940 122.566 120.570 0.093 0.000 2.439 234 I HA 0.330 4.699 4.170 0.332 0.000 0.285 234 I C -0.395 175.774 176.117 0.087 0.000 1.021 234 I CA -0.662 60.699 61.300 0.103 0.000 1.091 234 I CB 1.570 39.624 38.000 0.090 0.000 1.242 234 I HN 0.494 nan 8.210 nan 0.000 0.439 235 R N 5.489 126.036 120.500 0.078 0.000 2.298 235 R HA 0.520 5.059 4.340 0.332 0.000 0.310 235 R C -0.479 175.875 176.300 0.089 0.000 1.068 235 R CA -0.496 55.656 56.100 0.086 0.000 0.957 235 R CB 0.956 31.295 30.300 0.065 0.000 1.003 235 R HN 0.479 nan 8.270 nan 0.000 0.454 236 V N 0.329 120.292 119.914 0.083 0.000 3.046 236 V HA 0.561 4.880 4.120 0.332 0.000 0.316 236 V C -2.311 173.824 176.094 0.069 0.000 1.104 236 V CA -2.857 59.482 62.300 0.066 0.000 1.006 236 V CB 2.205 34.046 31.823 0.029 0.000 1.058 236 V HN 0.437 nan 8.190 nan 0.000 0.440 237 P HA 0.160 nan 4.420 nan 0.000 0.235 237 P C -0.133 177.117 177.300 -0.084 0.000 1.670 237 P CA 0.721 63.906 63.100 0.142 0.000 1.017 237 P CB -0.864 30.910 31.700 0.124 0.000 1.945 238 T N -3.296 111.011 114.554 -0.412 0.000 2.906 238 T HA 0.428 4.977 4.350 0.332 0.000 0.295 238 T C 0.625 174.729 174.700 -0.993 0.000 1.061 238 T CA -0.783 61.028 62.100 -0.480 0.000 1.000 238 T CB 1.460 70.183 68.868 -0.242 0.000 1.103 238 T HN -0.029 nan 8.240 nan 0.000 0.486 239 I N 0.422 120.635 120.570 -0.594 0.000 2.852 239 I HA 0.254 4.623 4.170 0.332 0.000 0.264 239 I C 0.138 176.126 176.117 -0.216 0.000 1.179 239 I CA 0.534 61.587 61.300 -0.411 0.000 1.480 239 I CB 0.065 38.018 38.000 -0.078 0.000 1.111 239 I HN 0.728 nan 8.210 nan 0.000 0.441 240 N N -0.755 117.827 118.700 -0.198 0.000 2.859 240 N HA 0.436 5.375 4.740 0.332 0.000 0.250 240 N C -1.608 173.829 175.510 -0.122 0.000 1.341 240 N CA 0.077 53.057 53.050 -0.116 0.000 0.881 240 N CB 1.900 40.337 38.487 -0.084 0.000 1.516 240 N HN -0.166 nan 8.380 nan 0.000 0.503 241 V N -0.026 119.811 119.914 -0.130 0.000 3.256 241 V HA -0.028 4.291 4.120 0.332 0.000 0.469 241 V C -0.802 175.137 176.094 -0.258 0.000 0.682 241 V CA -0.171 62.041 62.300 -0.146 0.000 2.010 241 V CB -1.359 30.452 31.823 -0.020 0.000 2.471 241 V HN 0.788 nan 8.190 nan 0.000 0.498 242 S N 3.605 119.008 115.700 -0.495 0.000 2.661 242 S HA 0.933 5.602 4.470 0.332 0.000 0.285 242 S C -0.582 173.753 174.600 -0.442 0.000 1.138 242 S CA -0.509 57.280 58.200 -0.685 0.000 0.855 242 S CB 2.715 65.033 63.200 -1.471 0.000 1.136 242 S HN 1.024 nan 8.310 nan 0.000 0.484 243 I N 1.064 121.493 120.570 -0.235 0.000 2.769 243 I HA 0.594 4.963 4.170 0.332 0.000 0.298 243 I C -1.693 174.426 176.117 0.004 0.000 1.128 243 I CA -0.829 60.364 61.300 -0.178 0.000 1.031 243 I CB 1.728 39.332 38.000 -0.660 0.000 1.235 243 I HN 0.387 nan 8.210 nan 0.000 0.423 244 V N 5.904 125.812 119.914 -0.010 0.000 2.398 244 V HA 0.339 4.658 4.120 0.332 0.000 0.286 244 V C -0.465 175.543 176.094 -0.145 0.000 1.026 244 V CA -0.422 61.847 62.300 -0.053 0.000 0.868 244 V CB 1.493 33.272 31.823 -0.073 0.000 0.982 244 V HN 0.606 nan 8.190 nan 0.000 0.443 245 D N 5.125 125.444 120.400 -0.135 0.000 2.441 245 D HA 0.329 5.168 4.640 0.332 0.000 0.231 245 D C -1.145 175.107 176.300 -0.079 0.000 1.073 245 D CA -0.418 53.501 54.000 -0.135 0.000 0.850 245 D CB 1.796 42.505 40.800 -0.152 0.000 1.062 245 D HN 0.376 nan 8.370 nan 0.000 0.524 246 L N 2.784 123.992 121.223 -0.024 0.000 2.307 246 L HA 0.472 5.011 4.340 0.332 0.000 0.284 246 L C -1.050 175.872 176.870 0.086 0.000 1.023 246 L CA -0.227 54.641 54.840 0.047 0.000 0.810 246 L CB 1.856 43.976 42.059 0.101 0.000 1.231 246 L HN 0.104 nan 8.230 nan 0.000 0.423 247 S N 5.398 121.147 115.700 0.081 0.000 2.473 247 S HA 0.816 5.485 4.470 0.332 0.000 0.307 247 S C -0.959 173.727 174.600 0.144 0.000 1.094 247 S CA -0.361 57.863 58.200 0.040 0.000 1.070 247 S CB 0.886 64.083 63.200 -0.004 0.000 1.019 247 S HN 0.546 nan 8.310 nan 0.000 0.480 248 F N 0.106 120.054 119.950 -0.002 0.000 2.645 248 F HA 0.676 5.402 4.527 0.331 0.000 0.310 248 F C -1.397 174.405 175.800 0.003 0.000 1.102 248 F CA -1.433 56.567 58.000 0.000 0.000 0.952 248 F CB 0.706 39.706 39.000 -0.000 0.000 1.326 248 F HN 0.342 nan 8.300 nan 0.000 0.456 249 I N 3.250 123.930 120.570 0.183 0.000 2.363 249 I HA 0.439 4.808 4.170 0.332 0.000 0.292 249 I C 0.569 176.835 176.117 0.248 0.000 1.075 249 I CA -0.539 60.823 61.300 0.103 0.000 1.333 249 I CB 0.832 38.885 38.000 0.088 0.000 1.415 249 I HN 0.893 nan 8.210 nan 0.000 0.502 250 A N 6.777 129.676 122.820 0.132 0.000 2.351 250 A HA 0.241 4.760 4.320 0.332 0.000 0.257 250 A C 0.957 178.613 177.584 0.120 0.000 1.087 250 A CA -0.259 51.905 52.037 0.211 0.000 0.798 250 A CB 0.431 19.498 19.000 0.113 0.000 1.033 250 A HN 0.803 nan 8.150 nan 0.000 0.488 251 K N -0.197 120.270 120.400 0.111 0.000 2.393 251 K HA 0.051 4.570 4.320 0.332 0.000 0.193 251 K C 0.458 177.085 176.600 0.045 0.000 1.026 251 K CA 0.695 57.020 56.287 0.064 0.000 1.064 251 K CB 0.123 32.653 32.500 0.050 0.000 0.833 251 K HN 0.812 nan 8.250 nan 0.000 0.521 252 R N -0.907 119.622 120.500 0.048 0.000 2.766 252 R HA 0.280 4.819 4.340 0.332 0.000 0.270 252 R C -1.664 174.654 176.300 0.030 0.000 1.035 252 R CA -1.003 55.117 56.100 0.032 0.000 0.911 252 R CB 0.420 30.736 30.300 0.027 0.000 1.243 252 R HN -0.282 nan 8.270 nan 0.000 0.460 253 D N 0.517 120.928 120.400 0.020 0.000 2.389 253 D HA 0.297 5.137 4.640 0.332 0.000 0.247 253 D C -0.434 175.877 176.300 0.018 0.000 1.128 253 D CA 0.474 54.482 54.000 0.014 0.000 0.884 253 D CB 1.661 42.467 40.800 0.009 0.000 1.194 253 D HN 0.517 nan 8.370 nan 0.000 0.441 254 T N -0.575 113.987 114.554 0.014 0.000 2.812 254 T HA 0.649 5.198 4.350 0.332 0.000 0.294 254 T C -0.881 173.827 174.700 0.013 0.000 1.159 254 T CA -0.569 61.543 62.100 0.020 0.000 1.008 254 T CB 1.502 70.391 68.868 0.035 0.000 1.289 254 T HN 0.427 nan 8.240 nan 0.000 0.514 255 T N -0.533 114.035 114.554 0.022 0.000 2.907 255 T HA 0.748 5.297 4.350 0.332 0.000 0.290 255 T C 1.477 176.200 174.700 0.038 0.000 1.066 255 T CA -0.143 61.971 62.100 0.023 0.000 1.012 255 T CB 1.181 70.064 68.868 0.026 0.000 1.184 255 T HN 0.773 nan 8.240 nan 0.000 0.522 256 A N 0.723 123.567 122.820 0.040 0.000 1.902 256 A HA 0.263 4.782 4.320 0.332 0.000 0.217 256 A C 2.550 180.190 177.584 0.094 0.000 1.181 256 A CA 1.837 53.912 52.037 0.065 0.000 0.623 256 A CB -1.513 17.518 19.000 0.051 0.000 0.818 256 A HN 1.299 nan 8.150 nan 0.000 0.443 257 A N -0.554 122.312 122.820 0.076 0.000 1.902 257 A HA -0.191 4.329 4.320 0.332 0.000 0.217 257 A C 2.052 179.684 177.584 0.080 0.000 1.181 257 A CA 1.747 53.835 52.037 0.084 0.000 0.623 257 A CB -0.497 18.540 19.000 0.061 0.000 0.818 257 A HN 0.635 nan 8.150 nan 0.000 0.443 258 E N -0.223 120.013 120.200 0.060 0.000 2.031 258 E HA -0.130 4.419 4.350 0.332 0.000 0.193 258 E C 2.042 178.673 176.600 0.052 0.000 0.994 258 E CA 1.465 57.892 56.400 0.046 0.000 0.800 258 E CB -0.147 29.574 29.700 0.036 0.000 0.752 258 E HN 0.332 nan 8.360 nan 0.000 0.447 259 V N 2.260 122.219 119.914 0.075 0.000 2.282 259 V HA -0.323 3.996 4.120 0.332 0.000 0.249 259 V C 2.086 178.223 176.094 0.071 0.000 1.057 259 V CA 2.073 64.424 62.300 0.086 0.000 1.032 259 V CB -0.685 31.224 31.823 0.142 0.000 0.645 259 V HN 0.294 nan 8.190 nan 0.000 0.447 260 N N 0.481 119.292 118.700 0.184 0.000 2.084 260 N HA -0.129 4.810 4.740 0.332 0.000 0.190 260 N C 1.902 177.512 175.510 0.167 0.000 1.030 260 N CA 1.762 54.998 53.050 0.310 0.000 0.849 260 N CB -0.707 38.025 38.487 0.408 0.000 1.012 260 N HN 0.496 nan 8.380 nan 0.000 0.423 261 A N 1.251 124.120 122.820 0.082 0.000 1.908 261 A HA -0.110 4.410 4.320 0.332 0.000 0.218 261 A C 2.357 179.904 177.584 -0.062 0.000 1.181 261 A CA 1.066 53.100 52.037 -0.005 0.000 0.627 261 A CB -0.775 18.228 19.000 0.005 0.000 0.818 261 A HN 0.240 nan 8.150 nan 0.000 0.445 262 I N -0.721 119.818 120.570 -0.052 0.000 2.163 262 I HA -0.303 4.066 4.170 0.332 0.000 0.243 262 I C 2.654 178.689 176.117 -0.137 0.000 1.085 262 I CA 1.374 62.625 61.300 -0.081 0.000 1.347 262 I CB -0.304 37.658 38.000 -0.063 0.000 1.044 262 I HN 0.281 nan 8.210 nan 0.000 0.408 263 M N 0.220 119.693 119.600 -0.213 0.000 2.132 263 M HA -0.190 4.489 4.480 0.332 0.000 0.263 263 M C 2.316 178.515 176.300 -0.168 0.000 1.065 263 M CA 1.596 56.721 55.300 -0.291 0.000 1.122 263 M CB -1.154 30.950 32.600 -0.827 0.000 1.365 263 M HN 0.185 nan 8.290 nan 0.000 0.411 264 K N 0.638 120.863 120.400 -0.292 0.000 2.032 264 K HA -0.208 4.311 4.320 0.332 0.000 0.209 264 K C 1.999 178.423 176.600 -0.294 0.000 1.048 264 K CA 1.653 57.555 56.287 -0.641 0.000 0.927 264 K CB -0.137 31.800 32.500 -0.939 0.000 0.712 264 K HN 0.303 nan 8.250 nan 0.000 0.441 265 E N -0.127 119.955 120.200 -0.196 0.000 2.085 265 E HA -0.221 4.328 4.350 0.332 0.000 0.194 265 E C 1.805 178.353 176.600 -0.086 0.000 0.994 265 E CA 1.244 57.573 56.400 -0.119 0.000 0.801 265 E CB -0.142 29.505 29.700 -0.089 0.000 0.743 265 E HN 0.473 nan 8.360 nan 0.000 0.453 266 A N 0.950 123.720 122.820 -0.084 0.000 1.898 266 A HA -0.177 4.343 4.320 0.332 0.000 0.216 266 A C 2.326 179.897 177.584 -0.022 0.000 1.181 266 A CA 2.037 54.043 52.037 -0.052 0.000 0.620 266 A CB -0.703 18.261 19.000 -0.061 0.000 0.819 266 A HN 0.442 nan 8.150 nan 0.000 0.442 267 S N -0.493 115.201 115.700 -0.010 0.000 2.419 267 S HA -0.156 4.513 4.470 0.332 0.000 0.233 267 S C 1.591 176.207 174.600 0.025 0.000 1.016 267 S CA 1.555 59.781 58.200 0.043 0.000 0.974 267 S CB -0.258 63.008 63.200 0.111 0.000 0.786 267 S HN 0.634 nan 8.310 nan 0.000 0.492 268 E N 0.896 121.086 120.200 -0.015 0.000 2.385 268 E HA 0.248 4.797 4.350 0.332 0.000 0.194 268 E C 1.394 177.989 176.600 -0.007 0.000 1.013 268 E CA 0.510 56.901 56.400 -0.014 0.000 0.866 268 E CB 0.077 29.750 29.700 -0.045 0.000 0.832 268 E HN 0.668 nan 8.360 nan 0.000 0.500 269 G N -0.324 108.470 108.800 -0.010 0.000 3.110 269 G HA2 0.307 4.466 3.960 0.332 0.000 0.207 269 G HA3 0.307 4.466 3.960 0.332 0.000 0.207 269 G C 1.108 176.009 174.900 0.001 0.000 1.841 269 G CA 0.240 45.335 45.100 -0.009 0.000 0.751 269 G HN 0.181 nan 8.290 nan 0.000 0.771 270 A N -0.450 122.366 122.820 -0.006 0.000 1.972 270 A HA 0.160 4.679 4.320 0.332 0.000 0.219 270 A C 2.071 179.662 177.584 0.011 0.000 1.169 270 A CA 1.090 53.126 52.037 -0.003 0.000 0.635 270 A CB -0.434 18.556 19.000 -0.017 0.000 0.810 270 A HN 0.299 nan 8.150 nan 0.000 0.446 271 L N -0.640 120.592 121.223 0.015 0.000 2.741 271 L HA 0.133 4.672 4.340 0.332 0.000 0.237 271 L C 0.806 177.710 176.870 0.057 0.000 1.178 271 L CA -0.328 54.534 54.840 0.035 0.000 0.973 271 L CB -0.039 42.037 42.059 0.028 0.000 1.255 271 L HN 0.241 nan 8.230 nan 0.000 0.498 272 K N 0.916 121.346 120.400 0.050 0.000 2.511 272 K HA 0.069 4.588 4.320 0.332 0.000 0.280 272 K C 1.254 177.899 176.600 0.076 0.000 1.008 272 K CA 1.188 57.511 56.287 0.060 0.000 1.050 272 K CB 0.390 32.917 32.500 0.044 0.000 0.889 272 K HN 0.279 nan 8.250 nan 0.000 0.484 273 G N 3.885 112.737 108.800 0.087 0.000 2.454 273 G HA2 -0.308 3.851 3.960 0.332 0.000 0.225 273 G HA3 -0.308 3.851 3.960 0.332 0.000 0.225 273 G C 0.784 175.748 174.900 0.107 0.000 1.138 273 G CA 0.361 45.517 45.100 0.093 0.000 0.667 273 G HN 0.596 nan 8.290 nan 0.000 0.512 274 I N 0.440 121.078 120.570 0.113 0.000 2.716 274 I HA 0.400 4.769 4.170 0.332 0.000 0.259 274 I C 0.777 176.966 176.117 0.119 0.000 1.172 274 I CA 0.807 62.179 61.300 0.120 0.000 1.478 274 I CB 0.310 38.386 38.000 0.128 0.000 1.104 274 I HN 0.288 nan 8.210 nan 0.000 0.439 275 L N 0.269 121.564 121.223 0.120 0.000 2.404 275 L HA 0.737 5.276 4.340 0.332 0.000 0.272 275 L C 0.084 177.056 176.870 0.171 0.000 0.980 275 L CA -0.293 54.630 54.840 0.139 0.000 0.836 275 L CB 1.077 43.201 42.059 0.108 0.000 1.238 275 L HN 0.012 nan 8.230 nan 0.000 0.408 276 G N 2.795 111.725 108.800 0.216 0.000 2.531 276 G HA2 0.433 4.592 3.960 0.332 0.000 0.313 276 G HA3 0.433 4.592 3.960 0.332 0.000 0.313 276 G C -2.000 173.115 174.900 0.357 0.000 1.238 276 G CA -0.348 44.907 45.100 0.259 0.000 0.994 276 G HN 0.613 nan 8.290 nan 0.000 0.493 277 Y N 0.090 120.523 120.300 0.221 0.000 2.396 277 Y HA 0.517 5.266 4.550 0.333 0.000 0.332 277 Y C -0.897 175.151 175.900 0.248 0.000 1.034 277 Y CA -1.082 57.178 58.100 0.267 0.000 1.057 277 Y CB 1.919 40.505 38.460 0.210 0.000 1.220 277 Y HN 0.630 nan 8.280 nan 0.000 0.440 278 N N 3.464 122.087 118.700 -0.129 0.000 2.284 278 N HA 0.337 5.276 4.740 0.332 0.000 0.300 278 N C -0.697 174.670 175.510 -0.238 0.000 1.047 278 N CA -0.450 52.570 53.050 -0.049 0.000 0.821 278 N CB 1.292 39.887 38.487 0.180 0.000 1.337 278 N HN 0.754 nan 8.380 nan 0.000 0.482 279 E N 1.566 121.726 120.200 -0.066 0.000 2.759 279 E HA 0.369 4.918 4.350 0.332 0.000 0.220 279 E C -0.489 176.127 176.600 0.026 0.000 0.974 279 E CA -0.706 55.679 56.400 -0.025 0.000 1.148 279 E CB 0.667 30.403 29.700 0.060 0.000 1.059 279 E HN 0.402 nan 8.360 nan 0.000 0.493 280 A N 2.989 125.830 122.820 0.035 0.000 2.293 280 A HA 0.468 4.987 4.320 0.332 0.000 0.302 280 A C -2.308 175.291 177.584 0.025 0.000 1.119 280 A CA -1.714 50.337 52.037 0.022 0.000 0.823 280 A CB 0.105 19.106 19.000 0.002 0.000 1.097 280 A HN 0.022 nan 8.150 nan 0.000 0.491 281 P HA 0.314 nan 4.420 nan 0.000 0.247 281 P C -0.904 176.390 177.300 -0.011 0.000 1.756 281 P CA 0.391 63.501 63.100 0.017 0.000 1.117 281 P CB -0.080 31.625 31.700 0.008 0.000 1.869 282 L N 2.826 124.049 121.223 0.001 0.000 2.304 282 L HA 0.701 5.240 4.340 0.332 0.000 0.268 282 L C 0.753 177.574 176.870 -0.082 0.000 1.010 282 L CA -1.290 53.486 54.840 -0.107 0.000 0.813 282 L CB 2.057 43.965 42.059 -0.251 0.000 1.315 282 L HN 0.079 nan 8.230 nan 0.000 0.445 283 V N -2.950 116.830 119.914 -0.223 0.000 3.126 283 V HA 0.418 4.737 4.120 0.332 0.000 0.314 283 V C 0.826 176.648 176.094 -0.452 0.000 1.138 283 V CA 0.003 62.162 62.300 -0.235 0.000 1.034 283 V CB 1.420 33.178 31.823 -0.108 0.000 1.075 283 V HN 0.911 nan 8.190 nan 0.000 0.442 284 S N 0.856 116.262 115.700 -0.489 0.000 2.372 284 S HA -0.226 4.444 4.470 0.332 0.000 0.227 284 S C 1.816 176.309 174.600 -0.178 0.000 1.044 284 S CA 2.014 59.954 58.200 -0.433 0.000 1.050 284 S CB -0.743 62.449 63.200 -0.014 0.000 0.901 284 S HN 0.757 nan 8.310 nan 0.000 0.447 285 I N 2.668 123.137 120.570 -0.169 0.000 2.567 285 I HA -0.147 4.222 4.170 0.332 0.000 0.257 285 I C 1.201 177.193 176.117 -0.209 0.000 1.184 285 I CA 1.504 62.714 61.300 -0.150 0.000 1.451 285 I CB -0.903 37.018 38.000 -0.132 0.000 1.089 285 I HN 0.327 nan 8.210 nan 0.000 0.441 286 D N 0.118 120.305 120.400 -0.354 0.000 2.350 286 D HA -0.145 4.694 4.640 0.332 0.000 0.216 286 D C 1.507 177.396 176.300 -0.685 0.000 0.968 286 D CA 1.026 54.702 54.000 -0.540 0.000 0.894 286 D CB -0.093 40.267 40.800 -0.734 0.000 0.909 286 D HN 0.345 nan 8.370 nan 0.000 0.520 287 F N 0.149 119.957 119.950 -0.236 0.000 2.695 287 F HA 0.143 4.867 4.527 0.329 0.000 0.303 287 F C 0.860 176.646 175.800 -0.024 0.000 1.091 287 F CA -0.762 57.160 58.000 -0.129 0.000 1.300 287 F CB -0.380 38.517 39.000 -0.173 0.000 1.071 287 F HN -0.294 nan 8.300 nan 0.000 0.578 288 N N 0.237 118.972 118.700 0.059 0.000 2.454 288 N HA -0.069 4.870 4.740 0.332 0.000 0.260 288 N C 0.439 176.033 175.510 0.140 0.000 1.218 288 N CA 0.819 53.918 53.050 0.081 0.000 0.904 288 N CB -0.042 38.428 38.487 -0.028 0.000 1.065 288 N HN 0.243 nan 8.380 nan 0.000 0.462 289 H N 0.008 119.093 119.070 0.026 0.000 3.080 289 H HA -0.223 4.531 4.556 0.331 0.000 0.254 289 H C -0.639 174.672 175.328 -0.027 0.000 1.179 289 H CA 0.937 56.807 56.048 -0.296 0.000 1.144 289 H CB -1.446 28.081 29.762 -0.391 0.000 1.261 289 H HN 0.544 nan 8.280 nan 0.000 0.333 290 N N 0.958 119.804 118.700 0.245 0.000 2.408 290 N HA 0.090 5.029 4.740 0.332 0.000 0.257 290 N C -1.626 174.147 175.510 0.439 0.000 1.064 290 N CA -1.303 51.934 53.050 0.311 0.000 0.952 290 N CB 1.254 39.928 38.487 0.312 0.000 1.093 290 N HN 0.154 nan 8.380 nan 0.000 0.490 291 P HA 0.041 nan 4.420 nan 0.000 0.241 291 P C 0.094 177.488 177.300 0.157 0.000 1.191 291 P CA 0.131 63.384 63.100 0.256 0.000 0.771 291 P CB 0.121 31.920 31.700 0.164 0.000 0.929 292 A N 0.435 123.376 122.820 0.203 0.000 2.507 292 A HA 0.162 4.682 4.320 0.332 0.000 0.235 292 A C 1.641 179.336 177.584 0.184 0.000 1.070 292 A CA 0.256 52.401 52.037 0.180 0.000 0.768 292 A CB -0.064 19.061 19.000 0.208 0.000 1.011 292 A HN 0.087 nan 8.150 nan 0.000 0.502 293 S N -0.261 115.530 115.700 0.150 0.000 2.470 293 S HA 0.152 4.821 4.470 0.332 0.000 0.225 293 S C 0.718 175.400 174.600 0.136 0.000 1.006 293 S CA 1.106 59.391 58.200 0.143 0.000 0.934 293 S CB -0.051 63.212 63.200 0.104 0.000 0.778 293 S HN 0.879 nan 8.310 nan 0.000 0.517 294 S N 0.578 116.367 115.700 0.148 0.000 2.592 294 S HA 0.393 5.062 4.470 0.332 0.000 0.275 294 S C -1.336 173.373 174.600 0.181 0.000 1.169 294 S CA -0.562 57.719 58.200 0.136 0.000 0.958 294 S CB 1.439 64.687 63.200 0.080 0.000 1.095 294 S HN 0.036 nan 8.310 nan 0.000 0.471 295 T N 5.119 119.784 114.554 0.184 0.000 2.963 295 T HA 0.317 4.866 4.350 0.332 0.000 0.343 295 T C -0.401 174.406 174.700 0.177 0.000 1.146 295 T CA -0.263 61.963 62.100 0.209 0.000 1.016 295 T CB -0.278 68.727 68.868 0.227 0.000 1.046 295 T HN 0.539 nan 8.240 nan 0.000 0.496 296 F N 3.463 123.455 119.950 0.070 0.000 2.623 296 F HA 0.119 4.846 4.527 0.333 0.000 0.383 296 F C 0.516 176.290 175.800 -0.043 0.000 1.077 296 F CA -0.170 57.838 58.000 0.013 0.000 1.268 296 F CB 0.422 39.468 39.000 0.076 0.000 1.053 296 F HN 0.339 nan 8.300 nan 0.000 0.571 297 D N 5.574 125.493 120.400 -0.801 0.000 2.473 297 D HA 0.340 5.179 4.640 0.332 0.000 0.226 297 D C 0.729 176.477 176.300 -0.920 0.000 1.089 297 D CA 0.195 53.845 54.000 -0.583 0.000 0.883 297 D CB 1.264 41.907 40.800 -0.262 0.000 1.029 297 D HN 0.700 nan 8.370 nan 0.000 0.517 298 A N 2.561 124.930 122.820 -0.752 0.000 1.978 298 A HA -0.182 4.337 4.320 0.332 0.000 0.220 298 A C 2.046 179.518 177.584 -0.188 0.000 1.170 298 A CA 2.115 53.943 52.037 -0.348 0.000 0.636 298 A CB -0.743 18.196 19.000 -0.102 0.000 0.810 298 A HN 0.605 nan 8.150 nan 0.000 0.448 299 T N -2.190 112.268 114.554 -0.161 0.000 2.977 299 T HA 0.032 4.581 4.350 0.332 0.000 0.271 299 T C 1.274 175.925 174.700 -0.082 0.000 1.105 299 T CA 1.346 63.404 62.100 -0.070 0.000 1.116 299 T CB -0.360 68.496 68.868 -0.021 0.000 0.878 299 T HN 0.330 nan 8.240 nan 0.000 0.509 300 L N 0.876 122.003 121.223 -0.160 0.000 2.667 300 L HA 0.250 4.789 4.340 0.332 0.000 0.232 300 L C 0.525 177.310 176.870 -0.141 0.000 1.138 300 L CA -0.296 54.454 54.840 -0.149 0.000 0.921 300 L CB -0.031 41.903 42.059 -0.208 0.000 1.180 300 L HN 0.155 nan 8.230 nan 0.000 0.487 301 T N 0.769 115.254 114.554 -0.115 0.000 2.907 301 T HA 0.260 4.809 4.350 0.332 0.000 0.298 301 T C -0.006 174.682 174.700 -0.020 0.000 1.017 301 T CA 0.128 62.206 62.100 -0.036 0.000 1.118 301 T CB 1.267 70.186 68.868 0.084 0.000 0.948 301 T HN -0.127 nan 8.240 nan 0.000 0.531 302 K N 1.995 122.380 120.400 -0.026 0.000 2.565 302 K HA 0.563 5.082 4.320 0.332 0.000 0.249 302 K C -1.517 175.048 176.600 -0.057 0.000 0.958 302 K CA -0.690 55.574 56.287 -0.039 0.000 0.806 302 K CB 1.724 34.193 32.500 -0.053 0.000 1.194 302 K HN 0.417 nan 8.250 nan 0.000 0.434 303 V N 1.806 121.692 119.914 -0.048 0.000 2.588 303 V HA 0.869 5.188 4.120 0.332 0.000 0.304 303 V C -1.350 174.711 176.094 -0.055 0.000 1.042 303 V CA -0.225 62.032 62.300 -0.071 0.000 0.877 303 V CB 1.881 33.667 31.823 -0.060 0.000 0.996 303 V HN 0.771 nan 8.190 nan 0.000 0.425 304 S N 4.766 120.426 115.700 -0.066 0.000 2.745 304 S HA 0.821 5.490 4.470 0.332 0.000 0.283 304 S C 0.525 175.098 174.600 -0.046 0.000 1.170 304 S CA 0.485 58.657 58.200 -0.046 0.000 1.119 304 S CB 0.692 63.868 63.200 -0.040 0.000 1.035 304 S HN 2.708 nan 8.310 nan 0.000 0.483 305 G N 4.399 113.177 108.800 -0.035 0.000 2.559 305 G HA2 -0.289 3.871 3.960 0.332 0.000 0.282 305 G HA3 -0.289 3.871 3.960 0.332 0.000 0.282 305 G C 0.637 175.514 174.900 -0.039 0.000 1.177 305 G CA 0.072 45.155 45.100 -0.029 0.000 0.960 305 G HN 0.656 nan 8.290 nan 0.000 0.540 306 R N -0.124 120.351 120.500 -0.041 0.000 2.334 306 R HA 0.303 4.842 4.340 0.332 0.000 0.216 306 R C 0.735 176.973 176.300 -0.103 0.000 0.905 306 R CA 0.004 56.076 56.100 -0.047 0.000 1.064 306 R CB -0.257 30.033 30.300 -0.017 0.000 1.046 306 R HN 0.421 nan 8.270 nan 0.000 0.508 307 L N 1.426 122.578 121.223 -0.118 0.000 2.265 307 L HA 0.300 4.839 4.340 0.332 0.000 0.288 307 L C -0.662 176.054 176.870 -0.256 0.000 1.058 307 L CA -0.413 54.322 54.840 -0.174 0.000 0.809 307 L CB 1.419 43.414 42.059 -0.106 0.000 1.179 307 L HN -0.290 nan 8.230 nan 0.000 0.429 308 V N 5.318 124.942 119.914 -0.483 0.000 2.581 308 V HA 0.538 4.857 4.120 0.332 0.000 0.303 308 V C -0.285 175.554 176.094 -0.425 0.000 1.041 308 V CA -0.881 61.099 62.300 -0.532 0.000 0.907 308 V CB 1.823 33.085 31.823 -0.933 0.000 0.994 308 V HN 0.727 nan 8.190 nan 0.000 0.442 309 K N 3.490 123.767 120.400 -0.206 0.000 2.463 309 K HA 0.760 5.279 4.320 0.332 0.000 0.255 309 K C -1.393 175.190 176.600 -0.029 0.000 0.942 309 K CA -0.453 55.773 56.287 -0.101 0.000 0.814 309 K CB 1.966 34.413 32.500 -0.088 0.000 1.122 309 K HN 0.634 nan 8.250 nan 0.000 0.425 310 V N -0.655 119.285 119.914 0.042 0.000 2.962 310 V HA 0.715 5.034 4.120 0.332 0.000 0.313 310 V C -0.718 175.366 176.094 -0.018 0.000 1.099 310 V CA -0.736 61.619 62.300 0.091 0.000 0.971 310 V CB 1.910 33.953 31.823 0.368 0.000 1.028 310 V HN 0.631 nan 8.190 nan 0.000 0.430 311 S N 1.341 116.934 115.700 -0.177 0.000 2.536 311 S HA 0.811 5.480 4.470 0.332 0.000 0.287 311 S C -0.703 173.687 174.600 -0.349 0.000 1.101 311 S CA -0.500 57.523 58.200 -0.295 0.000 0.950 311 S CB 1.814 64.756 63.200 -0.430 0.000 1.056 311 S HN 1.177 nan 8.310 nan 0.000 0.481 312 S N 1.600 117.128 115.700 -0.287 0.000 2.571 312 S HA 0.612 5.281 4.470 0.332 0.000 0.284 312 S C -1.692 172.786 174.600 -0.204 0.000 1.128 312 S CA -0.639 57.447 58.200 -0.190 0.000 0.970 312 S CB 0.423 63.632 63.200 0.015 0.000 1.039 312 S HN 0.607 nan 8.310 nan 0.000 0.485 313 W N 4.362 125.535 121.300 -0.212 0.000 2.251 313 W HA 0.558 5.414 4.660 0.327 0.000 0.329 313 W C -0.198 176.331 176.519 0.016 0.000 1.234 313 W CA -0.425 56.752 57.345 -0.279 0.000 1.228 313 W CB 0.588 29.464 29.460 -0.974 0.000 1.135 313 W HN 0.677 nan 8.180 nan 0.000 0.576 314 Y N -0.377 119.979 120.300 0.093 0.000 2.470 314 Y HA 0.303 5.055 4.550 0.337 0.000 0.341 314 Y C -0.702 175.272 175.900 0.124 0.000 1.021 314 Y CA -1.698 56.463 58.100 0.102 0.000 1.025 314 Y CB 1.125 39.624 38.460 0.065 0.000 1.266 314 Y HN 0.249 nan 8.280 nan 0.000 0.448 315 D N 4.035 124.576 120.400 0.235 0.000 2.359 315 D HA -0.022 4.817 4.640 0.332 0.000 0.250 315 D C 0.721 177.156 176.300 0.225 0.000 1.264 315 D CA 0.164 54.285 54.000 0.202 0.000 0.911 315 D CB 0.543 41.547 40.800 0.339 0.000 1.056 315 D HN 0.879 nan 8.370 nan 0.000 0.499 316 N N 3.224 121.951 118.700 0.045 0.000 2.364 316 N HA -0.192 4.747 4.740 0.332 0.000 0.183 316 N C 0.841 176.492 175.510 0.236 0.000 1.022 316 N CA 0.951 54.088 53.050 0.144 0.000 0.883 316 N CB 0.119 38.583 38.487 -0.038 0.000 0.965 316 N HN 0.545 nan 8.380 nan 0.000 0.438 317 E N -0.195 120.171 120.200 0.277 0.000 2.057 317 E HA -0.003 4.546 4.350 0.332 0.000 0.190 317 E C 1.636 178.452 176.600 0.361 0.000 0.969 317 E CA 0.220 56.820 56.400 0.334 0.000 0.812 317 E CB -0.172 29.781 29.700 0.423 0.000 0.777 317 E HN 0.379 nan 8.360 nan 0.000 0.455 318 W N 1.361 122.739 121.300 0.130 0.000 2.453 318 W HA -0.029 4.830 4.660 0.331 0.000 0.289 318 W C 1.978 178.530 176.519 0.054 0.000 1.215 318 W CA 1.327 58.673 57.345 0.001 0.000 1.297 318 W CB 0.049 29.455 29.460 -0.091 0.000 1.113 318 W HN 0.116 nan 8.180 nan 0.000 0.551 319 G N 0.451 109.388 108.800 0.229 0.000 2.433 319 G HA2 -0.363 3.796 3.960 0.332 0.000 0.216 319 G HA3 -0.363 3.796 3.960 0.332 0.000 0.216 319 G C 1.301 176.253 174.900 0.085 0.000 1.186 319 G CA 0.984 46.170 45.100 0.144 0.000 0.779 319 G HN 0.248 nan 8.290 nan 0.000 0.543 320 F N 2.064 122.034 119.950 0.033 0.000 2.095 320 F HA -0.108 4.620 4.527 0.335 0.000 0.298 320 F C 3.033 178.780 175.800 -0.088 0.000 1.104 320 F CA 1.847 59.851 58.000 0.006 0.000 1.232 320 F CB -0.286 38.756 39.000 0.071 0.000 0.987 320 F HN 0.151 nan 8.300 nan 0.000 0.475 321 S N 0.416 116.109 115.700 -0.011 0.000 2.359 321 S HA -0.227 4.443 4.470 0.332 0.000 0.224 321 S C 1.836 176.193 174.600 -0.404 0.000 1.035 321 S CA 1.458 59.532 58.200 -0.211 0.000 1.018 321 S CB -0.591 62.483 63.200 -0.209 0.000 0.876 321 S HN 0.491 nan 8.310 nan 0.000 0.448 322 N N 0.782 119.179 118.700 -0.505 0.000 2.166 322 N HA -0.056 4.884 4.740 0.332 0.000 0.186 322 N C 1.734 177.016 175.510 -0.380 0.000 1.019 322 N CA 0.794 53.571 53.050 -0.455 0.000 0.856 322 N CB -0.128 38.102 38.487 -0.429 0.000 0.993 322 N HN 0.247 nan 8.380 nan 0.000 0.426 323 R N 0.707 120.996 120.500 -0.351 0.000 2.115 323 R HA 0.069 4.608 4.340 0.332 0.000 0.230 323 R C 2.082 178.112 176.300 -0.451 0.000 1.111 323 R CA 0.467 56.343 56.100 -0.373 0.000 0.976 323 R CB -0.463 29.669 30.300 -0.281 0.000 0.870 323 R HN 0.333 nan 8.270 nan 0.000 0.445 324 M N 0.446 119.748 119.600 -0.497 0.000 2.159 324 M HA -0.113 4.566 4.480 0.332 0.000 0.263 324 M C 2.306 178.366 176.300 -0.400 0.000 1.063 324 M CA 1.378 56.414 55.300 -0.440 0.000 1.110 324 M CB -0.671 31.700 32.600 -0.382 0.000 1.374 324 M HN 0.085 nan 8.290 nan 0.000 0.411 325 L N -0.388 120.546 121.223 -0.483 0.000 2.027 325 L HA -0.221 4.318 4.340 0.332 0.000 0.206 325 L C 2.148 178.663 176.870 -0.592 0.000 1.074 325 L CA 1.022 55.480 54.840 -0.636 0.000 0.745 325 L CB -0.838 40.629 42.059 -0.987 0.000 0.898 325 L HN 0.229 nan 8.230 nan 0.000 0.433 326 D N -0.390 119.668 120.400 -0.571 0.000 2.123 326 D HA -0.166 4.673 4.640 0.332 0.000 0.196 326 D C 2.160 178.156 176.300 -0.507 0.000 0.992 326 D CA 1.803 55.415 54.000 -0.646 0.000 0.833 326 D CB -0.240 39.786 40.800 -1.290 0.000 0.954 326 D HN 0.267 nan 8.370 nan 0.000 0.455 327 T N 0.653 114.993 114.554 -0.356 0.000 2.857 327 T HA -0.028 4.521 4.350 0.332 0.000 0.266 327 T C 2.007 176.650 174.700 -0.095 0.000 1.048 327 T CA 1.133 63.175 62.100 -0.097 0.000 1.139 327 T CB -0.170 68.649 68.868 -0.081 0.000 0.874 327 T HN 0.185 nan 8.240 nan 0.000 0.455 328 A N 2.056 124.770 122.820 -0.176 0.000 1.865 328 A HA -0.096 4.423 4.320 0.332 0.000 0.217 328 A C 2.165 179.686 177.584 -0.104 0.000 1.191 328 A CA 1.294 53.237 52.037 -0.156 0.000 0.623 328 A CB -0.728 18.137 19.000 -0.225 0.000 0.826 328 A HN 0.387 nan 8.150 nan 0.000 0.444 329 I N -0.074 120.434 120.570 -0.103 0.000 2.286 329 I HA -0.238 4.131 4.170 0.332 0.000 0.248 329 I C 2.833 178.956 176.117 0.009 0.000 1.115 329 I CA 1.427 62.705 61.300 -0.037 0.000 1.392 329 I CB -1.627 36.376 38.000 0.005 0.000 1.065 329 I HN 0.382 nan 8.210 nan 0.000 0.418 330 A N 0.407 123.250 122.820 0.038 0.000 1.897 330 A HA -0.144 4.375 4.320 0.332 0.000 0.215 330 A C 2.288 179.917 177.584 0.075 0.000 1.181 330 A CA 0.957 53.054 52.037 0.101 0.000 0.620 330 A CB -0.747 18.367 19.000 0.190 0.000 0.821 330 A HN 0.343 nan 8.150 nan 0.000 0.443 331 L N -0.107 121.142 121.223 0.044 0.000 2.017 331 L HA -0.061 4.478 4.340 0.332 0.000 0.208 331 L C 2.619 179.500 176.870 0.018 0.000 1.073 331 L CA 2.361 57.223 54.840 0.037 0.000 0.745 331 L CB -0.763 41.299 42.059 0.006 0.000 0.894 331 L HN 0.323 nan 8.230 nan 0.000 0.432 332 A N -0.686 122.130 122.820 -0.007 0.000 1.897 332 A HA -0.089 4.431 4.320 0.332 0.000 0.215 332 A C 1.537 179.118 177.584 -0.005 0.000 1.181 332 A CA 1.322 53.349 52.037 -0.017 0.000 0.620 332 A CB -0.610 18.366 19.000 -0.039 0.000 0.821 332 A HN 0.597 nan 8.150 nan 0.000 0.443 333 N N 0.762 119.465 118.700 0.005 0.000 2.375 333 N HA 0.300 5.239 4.740 0.332 0.000 0.220 333 N C -0.089 175.433 175.510 0.020 0.000 1.170 333 N CA 0.613 53.670 53.050 0.011 0.000 0.833 333 N CB -0.046 38.451 38.487 0.016 0.000 1.069 333 N HN 0.417 nan 8.380 nan 0.000 0.479 334 A N 1.128 123.959 122.820 0.019 0.000 2.354 334 A HA 0.497 5.016 4.320 0.332 0.000 0.281 334 A C 0.401 177.982 177.584 -0.005 0.000 1.174 334 A CA -0.144 51.904 52.037 0.019 0.000 0.828 334 A CB 0.450 19.466 19.000 0.027 0.000 1.099 334 A HN 0.153 nan 8.150 nan 0.000 0.516 335 K N 0.000 120.397 120.400 -0.005 0.000 2.780 335 K HA 0.000 4.519 4.320 0.332 0.000 0.191 335 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 335 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543