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 3l43_1_C DATA FIRST_RESID 33 DATA SEQUENCE QIAVVGGQSA GKSSVLENFV GRDFLPRXXX XXTRRPLVLQ LITSKAEYAE DATA SEQUENCE FLHCKGKKFT DFDEVRLEIE AETDXXXXXX XXISSIPINL RVYSPHVLNL DATA SEQUENCE TLIDLPGITK VPVGDQPPDI EYQIREMIMQ FITRENCLIL AVTPANTDLA DATA SEQUENCE NSDALKLAKE VDPQGLRTIG VITKLDLMDE GTDARDVLEN KLLPLRRGYV DATA SEQUENCE GVVNRSQKDI DGKKDIKAAM LAERKFFLSH PAYRHIADRM GTPHLQKVLN DATA SEQUENCE Q 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 33 Q HA 0.000 nan 4.340 nan 0.000 0.214 33 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 33 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 33 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 34 I N 1.941 122.488 120.570 -0.038 0.000 2.405 34 I HA 0.513 4.688 4.170 0.008 0.000 0.280 34 I C -0.020 176.040 176.117 -0.095 0.000 1.027 34 I CA -0.444 60.820 61.300 -0.061 0.000 1.161 34 I CB 1.571 39.528 38.000 -0.072 0.000 1.300 34 I HN 0.566 nan 8.210 nan 0.000 0.463 35 A N 6.499 129.273 122.820 -0.076 0.000 2.354 35 A HA 0.541 4.866 4.320 0.008 0.000 0.281 35 A C 0.021 177.536 177.584 -0.114 0.000 1.174 35 A CA -0.362 51.609 52.037 -0.110 0.000 0.828 35 A CB 0.236 19.204 19.000 -0.054 0.000 1.099 35 A HN 0.487 nan 8.150 nan 0.000 0.516 36 V N 4.702 124.527 119.914 -0.149 0.000 2.339 36 V HA 0.254 4.379 4.120 0.008 0.000 0.261 36 V C 0.086 176.114 176.094 -0.109 0.000 1.058 36 V CA -0.334 61.885 62.300 -0.135 0.000 0.897 36 V CB 0.219 31.944 31.823 -0.164 0.000 1.052 36 V HN 0.556 nan 8.190 nan 0.000 0.480 37 V N 3.951 123.818 119.914 -0.078 0.000 2.547 37 V HA 1.036 5.161 4.120 0.008 0.000 0.299 37 V C 0.682 176.749 176.094 -0.045 0.000 1.040 37 V CA 0.266 62.532 62.300 -0.057 0.000 0.913 37 V CB 1.286 33.087 31.823 -0.037 0.000 0.992 37 V HN 1.072 nan 8.190 nan 0.000 0.449 38 G N 2.068 110.843 108.800 -0.041 0.000 2.324 38 G HA2 0.519 4.484 3.960 0.008 0.000 0.293 38 G HA3 0.519 4.484 3.960 0.008 0.000 0.293 38 G C -0.362 174.516 174.900 -0.035 0.000 1.297 38 G CA -0.178 44.903 45.100 -0.032 0.000 0.853 38 G HN 1.016 nan 8.290 nan 0.000 0.535 39 G N -1.200 107.581 108.800 -0.031 0.000 2.599 39 G HA2 0.494 4.459 3.960 0.008 0.000 0.264 39 G HA3 0.494 4.459 3.960 0.008 0.000 0.264 39 G C 0.209 175.086 174.900 -0.038 0.000 1.200 39 G CA -0.013 45.067 45.100 -0.034 0.000 0.896 39 G HN 0.697 nan 8.290 nan 0.000 0.536 40 Q N -0.671 119.105 119.800 -0.040 0.000 2.361 40 Q HA 0.243 4.588 4.340 0.008 0.000 0.276 40 Q C 0.641 176.619 176.000 -0.037 0.000 1.022 40 Q CA 0.771 56.550 55.803 -0.040 0.000 0.898 40 Q CB 0.253 28.968 28.738 -0.039 0.000 1.246 40 Q HN 0.614 nan 8.270 nan 0.000 0.410 41 S N 1.085 116.762 115.700 -0.040 0.000 3.380 41 S HA -0.305 4.170 4.470 0.008 0.000 0.300 41 S C 0.730 175.308 174.600 -0.035 0.000 1.255 41 S CA 0.595 58.773 58.200 -0.037 0.000 0.963 41 S CB -1.520 61.661 63.200 -0.032 0.000 1.106 41 S HN 0.835 nan 8.310 nan 0.000 0.629 42 A N 0.567 123.366 122.820 -0.036 0.000 2.015 42 A HA 0.417 4.742 4.320 0.008 0.000 0.219 42 A C 2.024 179.588 177.584 -0.033 0.000 1.163 42 A CA 1.491 53.509 52.037 -0.031 0.000 0.646 42 A CB -0.656 18.326 19.000 -0.030 0.000 0.806 42 A HN 2.139 nan 8.150 nan 0.000 0.448 43 G N -1.461 107.314 108.800 -0.042 0.000 2.145 43 G HA2 -0.175 3.790 3.960 0.008 0.000 0.145 43 G HA3 -0.175 3.790 3.960 0.008 0.000 0.145 43 G C 0.706 175.575 174.900 -0.051 0.000 1.017 43 G CA 0.516 45.590 45.100 -0.044 0.000 0.682 43 G HN 0.444 nan 8.290 nan 0.000 0.504 44 K N 0.475 120.836 120.400 -0.064 0.000 2.026 44 K HA -0.027 4.298 4.320 0.008 0.000 0.208 44 K C 2.588 179.126 176.600 -0.103 0.000 1.048 44 K CA 1.691 57.927 56.287 -0.085 0.000 0.929 44 K CB -0.204 32.241 32.500 -0.091 0.000 0.713 44 K HN 0.301 nan 8.250 nan 0.000 0.439 45 S N 0.757 116.396 115.700 -0.102 0.000 2.383 45 S HA -0.087 4.388 4.470 0.008 0.000 0.227 45 S C 2.049 176.584 174.600 -0.107 0.000 1.026 45 S CA 1.180 59.304 58.200 -0.127 0.000 0.981 45 S CB -0.108 63.007 63.200 -0.141 0.000 0.818 45 S HN 0.215 nan 8.310 nan 0.000 0.472 46 S N 1.211 116.867 115.700 -0.073 0.000 2.383 46 S HA -0.074 4.401 4.470 0.008 0.000 0.229 46 S C 1.983 176.585 174.600 0.002 0.000 1.030 46 S CA 0.956 59.132 58.200 -0.039 0.000 1.002 46 S CB -0.392 62.788 63.200 -0.032 0.000 0.829 46 S HN 0.320 nan 8.310 nan 0.000 0.467 47 V N 2.306 122.213 119.914 -0.012 0.000 2.261 47 V HA -0.146 3.979 4.120 0.008 0.000 0.246 47 V C 2.239 178.335 176.094 0.004 0.000 1.047 47 V CA 1.445 63.755 62.300 0.017 0.000 1.015 47 V CB -0.684 31.097 31.823 -0.070 0.000 0.642 47 V HN 0.447 nan 8.190 nan 0.000 0.446 48 L N -0.311 120.856 121.223 -0.093 0.000 2.042 48 L HA -0.222 4.123 4.340 0.008 0.000 0.210 48 L C 2.561 179.557 176.870 0.210 0.000 1.076 48 L CA 1.930 56.750 54.840 -0.034 0.000 0.749 48 L CB -0.815 41.227 42.059 -0.027 0.000 0.893 48 L HN 0.470 nan 8.230 nan 0.000 0.432 49 E N -0.191 120.112 120.200 0.171 0.000 2.150 49 E HA -0.163 4.192 4.350 0.008 0.000 0.193 49 E C 1.870 178.579 176.600 0.182 0.000 0.985 49 E CA 0.673 57.220 56.400 0.246 0.000 0.814 49 E CB 0.015 29.757 29.700 0.070 0.000 0.752 49 E HN 0.484 nan 8.360 nan 0.000 0.466 50 N N 0.266 119.069 118.700 0.172 0.000 2.216 50 N HA -0.086 4.659 4.740 0.008 0.000 0.183 50 N C 1.522 177.143 175.510 0.185 0.000 1.017 50 N CA 0.867 54.009 53.050 0.154 0.000 0.861 50 N CB -0.245 38.337 38.487 0.159 0.000 0.986 50 N HN 0.150 nan 8.380 nan 0.000 0.428 51 F N 0.594 120.547 119.950 0.006 0.000 2.146 51 F HA -0.101 4.431 4.527 0.007 0.000 0.298 51 F C 2.296 178.076 175.800 -0.033 0.000 1.096 51 F CA 0.488 58.480 58.000 -0.013 0.000 1.275 51 F CB -0.016 38.976 39.000 -0.013 0.000 1.008 51 F HN -0.163 nan 8.300 nan 0.000 0.480 52 V N -0.649 119.353 119.914 0.147 0.000 2.453 52 V HA -0.074 4.051 4.120 0.008 0.000 0.247 52 V C 2.020 178.069 176.094 -0.075 0.000 1.048 52 V CA 1.717 63.995 62.300 -0.036 0.000 1.049 52 V CB -0.908 30.795 31.823 -0.200 0.000 0.672 52 V HN 0.618 nan 8.190 nan 0.000 0.457 53 G N 0.034 108.807 108.800 -0.046 0.000 2.176 53 G HA2 -0.205 3.760 3.960 0.008 0.000 0.253 53 G HA3 -0.205 3.760 3.960 0.008 0.000 0.253 53 G C 0.179 174.982 174.900 -0.162 0.000 0.979 53 G CA 0.094 45.135 45.100 -0.099 0.000 0.641 53 G HN 0.436 nan 8.290 nan 0.000 0.530 54 R N 0.768 121.147 120.500 -0.202 0.000 2.725 54 R HA 0.406 4.751 4.340 0.008 0.000 0.277 54 R C -1.124 175.165 176.300 -0.019 0.000 0.987 54 R CA -0.651 55.279 56.100 -0.284 0.000 0.901 54 R CB 1.278 31.029 30.300 -0.915 0.000 1.207 54 R HN 0.405 nan 8.270 nan 0.000 0.463 55 D N 2.629 123.041 120.400 0.020 0.000 2.336 55 D HA 0.116 4.761 4.640 0.008 0.000 0.249 55 D C 0.475 176.899 176.300 0.207 0.000 1.213 55 D CA -0.183 53.874 54.000 0.097 0.000 0.870 55 D CB 0.246 41.070 40.800 0.041 0.000 1.076 55 D HN 0.608 nan 8.370 nan 0.000 0.483 56 F N -0.403 119.556 119.950 0.016 0.000 2.915 56 F HA 0.317 4.849 4.527 0.008 0.000 0.347 56 F C -0.723 175.118 175.800 0.068 0.000 1.104 56 F CA -0.823 57.231 58.000 0.090 0.000 1.126 56 F CB 0.318 39.405 39.000 0.145 0.000 1.145 56 F HN 0.022 nan 8.300 nan 0.000 0.541 57 L N 4.281 125.167 121.223 -0.562 0.000 2.309 57 L HA 0.548 4.893 4.340 0.008 0.000 0.282 57 L C -2.284 174.466 176.870 -0.199 0.000 1.036 57 L CA -2.070 52.480 54.840 -0.484 0.000 0.806 57 L CB 1.391 43.090 42.059 -0.600 0.000 1.220 57 L HN -0.151 nan 8.230 nan 0.000 0.429 58 P HA 0.392 nan 4.420 nan 0.000 0.279 58 P C -0.992 176.266 177.300 -0.069 0.000 1.239 58 P CA -0.437 62.624 63.100 -0.065 0.000 0.789 58 P CB 1.535 33.214 31.700 -0.035 0.000 0.933 66 R N 1.775 122.257 120.500 -0.030 0.000 2.369 66 R HA 0.492 4.837 4.340 0.008 0.000 0.210 66 R C 0.750 177.044 176.300 -0.010 0.000 0.881 66 R CA 0.444 56.532 56.100 -0.020 0.000 1.031 66 R CB 0.269 30.559 30.300 -0.017 0.000 1.184 66 R HN 0.573 nan 8.270 nan 0.000 0.581 67 R N 0.389 120.883 120.500 -0.011 0.000 2.854 67 R HA 0.492 4.837 4.340 0.008 0.000 0.271 67 R C -2.761 173.532 176.300 -0.012 0.000 0.996 67 R CA -2.104 53.998 56.100 0.004 0.000 0.961 67 R CB 2.467 32.772 30.300 0.008 0.000 1.182 67 R HN 0.105 nan 8.270 nan 0.000 0.479 68 P HA 0.125 nan 4.420 nan 0.000 0.274 68 P C -1.296 175.974 177.300 -0.051 0.000 1.231 68 P CA -0.439 62.610 63.100 -0.086 0.000 0.790 68 P CB 0.622 32.239 31.700 -0.138 0.000 0.951 69 L N 3.244 124.413 121.223 -0.091 0.000 2.388 69 L HA 0.383 4.728 4.340 0.008 0.000 0.267 69 L C -0.834 176.000 176.870 -0.060 0.000 0.995 69 L CA -0.795 54.028 54.840 -0.028 0.000 0.864 69 L CB 1.288 43.345 42.059 -0.002 0.000 1.216 69 L HN 0.094 nan 8.230 nan 0.000 0.430 70 V N 6.884 126.784 119.914 -0.025 0.000 2.338 70 V HA 0.305 4.430 4.120 0.008 0.000 0.255 70 V C -0.402 175.678 176.094 -0.023 0.000 1.082 70 V CA -0.367 61.914 62.300 -0.031 0.000 0.951 70 V CB 0.831 32.670 31.823 0.027 0.000 1.102 70 V HN 0.692 nan 8.190 nan 0.000 0.489 71 L N 6.458 127.653 121.223 -0.046 0.000 2.261 71 L HA 0.471 4.816 4.340 0.008 0.000 0.289 71 L C -0.025 176.792 176.870 -0.088 0.000 1.059 71 L CA 0.517 55.322 54.840 -0.058 0.000 0.816 71 L CB 1.230 43.279 42.059 -0.017 0.000 1.191 71 L HN 0.773 nan 8.230 nan 0.000 0.431 72 Q N 5.272 124.999 119.800 -0.122 0.000 2.340 72 Q HA 0.444 4.789 4.340 0.008 0.000 0.259 72 Q C -1.498 174.369 176.000 -0.222 0.000 0.964 72 Q CA -0.559 55.156 55.803 -0.147 0.000 0.900 72 Q CB 1.012 29.665 28.738 -0.141 0.000 1.228 72 Q HN 0.721 nan 8.270 nan 0.000 0.449 73 L N 5.894 127.009 121.223 -0.180 0.000 2.275 73 L HA 0.520 4.865 4.340 0.008 0.000 0.288 73 L C -0.457 176.274 176.870 -0.233 0.000 1.046 73 L CA -0.510 54.211 54.840 -0.199 0.000 0.805 73 L CB 1.063 43.071 42.059 -0.085 0.000 1.193 73 L HN 0.583 nan 8.230 nan 0.000 0.426 74 I N 2.007 122.373 120.570 -0.341 0.000 2.447 74 I HA 0.220 4.395 4.170 0.008 0.000 0.287 74 I C -0.023 175.982 176.117 -0.186 0.000 1.023 74 I CA -0.504 60.614 61.300 -0.303 0.000 1.083 74 I CB 2.117 39.818 38.000 -0.497 0.000 1.245 74 I HN 0.494 nan 8.210 nan 0.000 0.434 75 T N 3.928 118.421 114.554 -0.102 0.000 2.817 75 T HA 0.204 4.558 4.350 0.008 0.000 0.295 75 T C 0.072 174.759 174.700 -0.022 0.000 0.958 75 T CA 0.087 62.148 62.100 -0.065 0.000 1.157 75 T CB 0.462 69.297 68.868 -0.055 0.000 0.898 75 T HN 0.606 nan 8.240 nan 0.000 0.536 76 S N 1.716 117.411 115.700 -0.009 0.000 2.546 76 S HA 0.313 4.788 4.470 0.008 0.000 0.274 76 S C 1.127 175.735 174.600 0.014 0.000 1.121 76 S CA -0.922 57.307 58.200 0.047 0.000 0.887 76 S CB 1.505 64.787 63.200 0.136 0.000 1.094 76 S HN 0.414 nan 8.310 nan 0.000 0.474 77 K N 1.520 121.938 120.400 0.029 0.000 2.057 77 K HA 0.227 4.552 4.320 0.008 0.000 0.207 77 K C 1.055 177.676 176.600 0.035 0.000 1.049 77 K CA 1.256 57.550 56.287 0.012 0.000 0.931 77 K CB -0.795 31.717 32.500 0.019 0.000 0.714 77 K HN 0.875 nan 8.250 nan 0.000 0.440 78 A N 1.386 124.263 122.820 0.094 0.000 2.328 78 A HA 0.391 4.716 4.320 0.008 0.000 0.284 78 A C -0.234 177.473 177.584 0.205 0.000 1.160 78 A CA -0.380 51.751 52.037 0.157 0.000 0.818 78 A CB 0.240 19.360 19.000 0.200 0.000 1.087 78 A HN 0.427 nan 8.150 nan 0.000 0.504 79 E N 1.661 121.981 120.200 0.201 0.000 2.115 79 E HA 0.546 4.901 4.350 0.008 0.000 0.282 79 E C -1.316 175.452 176.600 0.280 0.000 0.987 79 E CA -0.254 56.271 56.400 0.208 0.000 0.797 79 E CB 0.461 30.306 29.700 0.241 0.000 1.086 79 E HN 0.653 nan 8.360 nan 0.000 0.397 80 Y N 1.262 121.621 120.300 0.098 0.000 2.713 80 Y HA 0.718 5.274 4.550 0.009 0.000 0.335 80 Y C -1.809 174.146 175.900 0.092 0.000 1.222 80 Y CA -1.270 56.832 58.100 0.005 0.000 1.061 80 Y CB 0.635 39.071 38.460 -0.041 0.000 1.314 80 Y HN 0.377 nan 8.280 nan 0.000 0.453 81 A N 1.263 124.177 122.820 0.157 0.000 2.435 81 A HA 0.803 5.128 4.320 0.008 0.000 0.304 81 A C -1.428 176.272 177.584 0.193 0.000 1.064 81 A CA -0.525 51.537 52.037 0.042 0.000 0.727 81 A CB 1.703 20.604 19.000 -0.164 0.000 1.284 81 A HN 0.925 nan 8.150 nan 0.000 0.415 82 E N 0.981 121.226 120.200 0.074 0.000 2.308 82 E HA 0.659 5.013 4.350 0.008 0.000 0.275 82 E C -1.777 174.786 176.600 -0.062 0.000 0.890 82 E CA -0.588 55.913 56.400 0.168 0.000 0.754 82 E CB 1.363 31.236 29.700 0.289 0.000 1.207 82 E HN 0.339 nan 8.360 nan 0.000 0.426 83 F N 1.871 121.831 119.950 0.017 0.000 2.397 83 F HA 0.323 4.855 4.527 0.008 0.000 0.331 83 F C 1.300 177.026 175.800 -0.123 0.000 1.090 83 F CA -0.881 57.031 58.000 -0.146 0.000 1.065 83 F CB 1.080 39.776 39.000 -0.507 0.000 1.184 83 F HN 0.495 nan 8.300 nan 0.000 0.499 84 L N 1.694 122.988 121.223 0.118 0.000 2.217 84 L HA -0.157 4.188 4.340 0.008 0.000 0.211 84 L C 2.546 179.487 176.870 0.117 0.000 1.107 84 L CA 0.791 55.700 54.840 0.115 0.000 0.783 84 L CB -0.490 41.648 42.059 0.132 0.000 0.919 84 L HN 0.748 nan 8.230 nan 0.000 0.442 85 H N -2.524 116.654 119.070 0.179 0.000 2.512 85 H HA -0.012 4.549 4.556 0.008 0.000 0.279 85 H C 1.241 176.639 175.328 0.116 0.000 0.999 85 H CA 0.437 56.554 56.048 0.115 0.000 1.283 85 H CB -0.275 29.532 29.762 0.075 0.000 1.421 85 H HN 0.248 nan 8.280 nan 0.000 0.554 86 C N 3.210 122.383 119.300 -0.211 0.000 2.306 86 C HA 0.368 4.832 4.460 0.008 0.000 0.341 86 C C 1.091 176.134 174.990 0.088 0.000 1.381 86 C CA -0.030 58.989 59.018 0.001 0.000 1.784 86 C CB -1.741 26.043 27.740 0.074 0.000 2.555 86 C HN 0.625 nan 8.230 nan 0.000 0.565 87 K N 0.190 120.634 120.400 0.073 0.000 2.504 87 K HA 0.377 4.702 4.320 0.008 0.000 0.278 87 K C 1.383 178.016 176.600 0.055 0.000 1.025 87 K CA 0.934 57.265 56.287 0.073 0.000 1.093 87 K CB -0.628 31.912 32.500 0.066 0.000 0.873 87 K HN 1.381 nan 8.250 nan 0.000 0.483 88 G N 0.821 109.652 108.800 0.050 0.000 2.317 88 G HA2 -0.258 3.707 3.960 0.008 0.000 0.227 88 G HA3 -0.258 3.707 3.960 0.008 0.000 0.227 88 G C 0.507 175.406 174.900 -0.002 0.000 1.042 88 G CA 0.494 45.603 45.100 0.016 0.000 0.623 88 G HN 0.955 nan 8.290 nan 0.000 0.509 89 K N 1.861 122.273 120.400 0.020 0.000 2.322 89 K HA 0.570 4.895 4.320 0.008 0.000 0.283 89 K C 0.061 176.689 176.600 0.048 0.000 1.042 89 K CA 0.556 56.822 56.287 -0.035 0.000 0.958 89 K CB 0.419 32.864 32.500 -0.091 0.000 0.984 89 K HN 0.596 nan 8.250 nan 0.000 0.473 90 K N 4.287 124.654 120.400 -0.055 0.000 2.358 90 K HA 0.345 4.670 4.320 0.008 0.000 0.260 90 K C -1.244 175.353 176.600 -0.005 0.000 0.956 90 K CA -0.562 55.751 56.287 0.043 0.000 0.834 90 K CB 0.474 32.852 32.500 -0.204 0.000 1.102 90 K HN 0.437 nan 8.250 nan 0.000 0.431 91 F N 2.186 122.166 119.950 0.051 0.000 2.411 91 F HA 0.498 5.030 4.527 0.009 0.000 0.350 91 F C 1.815 177.551 175.800 -0.108 0.000 1.114 91 F CA 0.422 58.417 58.000 -0.009 0.000 1.135 91 F CB 1.807 40.830 39.000 0.039 0.000 1.120 91 F HN 0.824 nan 8.300 nan 0.000 0.495 92 T N 0.063 114.617 114.554 0.001 0.000 2.953 92 T HA -0.012 4.343 4.350 0.008 0.000 0.247 92 T C 0.528 175.092 174.700 -0.226 0.000 1.029 92 T CA 0.472 62.515 62.100 -0.096 0.000 1.144 92 T CB -0.251 68.587 68.868 -0.049 0.000 0.870 92 T HN 0.444 nan 8.240 nan 0.000 0.446 93 D N -0.575 119.769 120.400 -0.092 0.000 2.308 93 D HA 0.387 5.032 4.640 0.008 0.000 0.251 93 D C 0.068 176.323 176.300 -0.075 0.000 1.127 93 D CA -0.653 53.326 54.000 -0.035 0.000 0.876 93 D CB 0.467 41.312 40.800 0.076 0.000 1.176 93 D HN 0.288 nan 8.370 nan 0.000 0.446 94 F N 1.052 121.100 119.950 0.163 0.000 2.512 94 F HA 0.026 4.559 4.527 0.009 0.000 0.296 94 F C 1.823 177.731 175.800 0.181 0.000 1.110 94 F CA 0.166 58.265 58.000 0.166 0.000 1.446 94 F CB 0.161 39.248 39.000 0.146 0.000 1.092 94 F HN 0.362 nan 8.300 nan 0.000 0.554 95 D N 0.043 120.616 120.400 0.288 0.000 2.224 95 D HA -0.108 4.536 4.640 0.008 0.000 0.205 95 D C 2.067 178.480 176.300 0.189 0.000 0.965 95 D CA 0.792 54.918 54.000 0.209 0.000 0.852 95 D CB -0.192 40.704 40.800 0.159 0.000 0.947 95 D HN 0.235 nan 8.370 nan 0.000 0.494 96 E N 0.348 120.677 120.200 0.215 0.000 2.208 96 E HA -0.050 4.305 4.350 0.008 0.000 0.193 96 E C 2.251 179.005 176.600 0.257 0.000 0.988 96 E CA 0.180 56.745 56.400 0.275 0.000 0.828 96 E CB 0.280 30.202 29.700 0.371 0.000 0.763 96 E HN 0.142 nan 8.360 nan 0.000 0.478 97 V N 1.111 121.129 119.914 0.173 0.000 2.323 97 V HA -0.188 3.937 4.120 0.008 0.000 0.244 97 V C 2.599 178.820 176.094 0.212 0.000 1.041 97 V CA 1.552 63.899 62.300 0.079 0.000 1.025 97 V CB -0.490 31.419 31.823 0.143 0.000 0.656 97 V HN 0.174 nan 8.190 nan 0.000 0.451 98 R N -0.173 120.461 120.500 0.224 0.000 2.103 98 R HA -0.176 4.169 4.340 0.008 0.000 0.242 98 R C 2.291 178.647 176.300 0.094 0.000 1.142 98 R CA 1.786 57.978 56.100 0.154 0.000 0.960 98 R CB -0.347 30.034 30.300 0.134 0.000 0.858 98 R HN 0.439 nan 8.270 nan 0.000 0.439 99 L N 0.270 121.550 121.223 0.094 0.000 2.093 99 L HA -0.151 4.193 4.340 0.008 0.000 0.208 99 L C 2.501 179.387 176.870 0.027 0.000 1.085 99 L CA 1.277 56.155 54.840 0.064 0.000 0.755 99 L CB -0.335 41.775 42.059 0.085 0.000 0.904 99 L HN 0.204 nan 8.230 nan 0.000 0.435 100 E N 0.778 120.974 120.200 -0.006 0.000 2.106 100 E HA -0.180 4.175 4.350 0.008 0.000 0.192 100 E C 2.016 178.521 176.600 -0.159 0.000 0.984 100 E CA 1.302 57.607 56.400 -0.157 0.000 0.806 100 E CB -0.176 29.228 29.700 -0.494 0.000 0.750 100 E HN 0.438 nan 8.360 nan 0.000 0.458 101 I N 0.368 120.928 120.570 -0.016 0.000 2.286 101 I HA -0.205 3.970 4.170 0.008 0.000 0.248 101 I C 2.382 178.497 176.117 -0.004 0.000 1.115 101 I CA 1.474 62.806 61.300 0.052 0.000 1.392 101 I CB -0.244 37.831 38.000 0.125 0.000 1.065 101 I HN 0.155 nan 8.210 nan 0.000 0.418 102 E N 1.415 121.611 120.200 -0.006 0.000 2.106 102 E HA -0.176 4.179 4.350 0.008 0.000 0.192 102 E C 2.150 178.733 176.600 -0.028 0.000 0.984 102 E CA 1.457 57.849 56.400 -0.013 0.000 0.806 102 E CB -0.071 29.629 29.700 -0.001 0.000 0.750 102 E HN 0.419 nan 8.360 nan 0.000 0.458 103 A N 0.335 123.132 122.820 -0.039 0.000 1.897 103 A HA -0.116 4.208 4.320 0.008 0.000 0.215 103 A C 2.150 179.683 177.584 -0.085 0.000 1.181 103 A CA 1.629 53.637 52.037 -0.049 0.000 0.620 103 A CB -0.535 18.442 19.000 -0.039 0.000 0.821 103 A HN 0.263 nan 8.150 nan 0.000 0.443 104 E N -0.434 119.686 120.200 -0.134 0.000 2.216 104 E HA 0.002 4.357 4.350 0.008 0.000 0.192 104 E C 2.048 178.571 176.600 -0.127 0.000 0.988 104 E CA 1.552 57.828 56.400 -0.208 0.000 0.834 104 E CB -0.610 28.858 29.700 -0.387 0.000 0.772 104 E HN 0.600 nan 8.360 nan 0.000 0.479 105 T N -0.472 114.037 114.554 -0.076 0.000 2.962 105 T HA -0.057 4.298 4.350 0.008 0.000 0.270 105 T C 0.614 175.289 174.700 -0.041 0.000 1.088 105 T CA 1.203 63.275 62.100 -0.047 0.000 1.127 105 T CB -0.112 68.737 68.868 -0.031 0.000 0.883 105 T HN -0.013 nan 8.240 nan 0.000 0.493 116 S N 1.995 117.706 115.700 0.018 0.000 2.536 116 S HA 0.699 5.174 4.470 0.008 0.000 0.271 116 S C 0.387 175.015 174.600 0.046 0.000 1.134 116 S CA 0.480 58.695 58.200 0.026 0.000 0.897 116 S CB 1.966 65.176 63.200 0.016 0.000 1.094 116 S HN 1.680 nan 8.310 nan 0.000 0.473 117 S N 2.370 118.104 115.700 0.056 0.000 2.743 117 S HA 0.244 4.719 4.470 0.008 0.000 0.230 117 S C 0.635 175.291 174.600 0.094 0.000 0.950 117 S CA 0.429 58.683 58.200 0.090 0.000 0.976 117 S CB -0.922 62.318 63.200 0.066 0.000 0.779 117 S HN 0.923 nan 8.310 nan 0.000 0.487 118 I N 2.319 122.933 120.570 0.073 0.000 2.287 118 I HA 0.582 4.757 4.170 0.008 0.000 0.290 118 I C -2.865 173.304 176.117 0.086 0.000 1.069 118 I CA -2.844 58.497 61.300 0.069 0.000 1.237 118 I CB -0.030 37.992 38.000 0.037 0.000 1.418 118 I HN -0.058 nan 8.210 nan 0.000 0.481 119 P HA 0.501 nan 4.420 nan 0.000 0.275 119 P C -0.448 176.922 177.300 0.117 0.000 1.228 119 P CA -0.183 62.992 63.100 0.125 0.000 0.786 119 P CB 0.808 32.619 31.700 0.186 0.000 0.927 120 I N 2.551 123.190 120.570 0.115 0.000 2.278 120 I HA 0.105 4.280 4.170 0.008 0.000 0.296 120 I C 0.717 176.966 176.117 0.220 0.000 1.121 120 I CA 0.082 61.495 61.300 0.188 0.000 1.267 120 I CB -0.527 37.583 38.000 0.184 0.000 1.447 120 I HN 0.131 nan 8.210 nan 0.000 0.509 121 N N 7.167 126.014 118.700 0.246 0.000 2.402 121 N HA 0.171 4.916 4.740 0.008 0.000 0.259 121 N C -0.804 174.790 175.510 0.140 0.000 1.167 121 N CA -0.197 52.955 53.050 0.169 0.000 0.949 121 N CB 1.092 39.669 38.487 0.151 0.000 1.212 121 N HN 0.317 nan 8.380 nan 0.000 0.493 122 L N 2.659 123.884 121.223 0.003 0.000 2.346 122 L HA 0.516 4.861 4.340 0.008 0.000 0.276 122 L C -0.463 176.270 176.870 -0.228 0.000 1.006 122 L CA -0.682 54.001 54.840 -0.262 0.000 0.817 122 L CB 1.522 43.350 42.059 -0.385 0.000 1.272 122 L HN 0.280 nan 8.230 nan 0.000 0.421 123 R N 3.102 123.438 120.500 -0.273 0.000 2.480 123 R HA 0.781 5.126 4.340 0.008 0.000 0.306 123 R C -1.794 174.328 176.300 -0.297 0.000 0.958 123 R CA -0.522 55.426 56.100 -0.253 0.000 0.861 123 R CB 1.807 32.023 30.300 -0.140 0.000 1.171 123 R HN 0.565 nan 8.270 nan 0.000 0.445 124 V N 5.564 125.250 119.914 -0.380 0.000 2.409 124 V HA 0.365 4.490 4.120 0.008 0.000 0.291 124 V C -1.082 174.758 176.094 -0.423 0.000 1.020 124 V CA -0.677 61.435 62.300 -0.315 0.000 0.848 124 V CB 1.348 32.992 31.823 -0.298 0.000 0.990 124 V HN 0.684 nan 8.190 nan 0.000 0.430 125 Y N 3.110 123.169 120.300 -0.402 0.000 2.353 125 Y HA 0.640 5.195 4.550 0.009 0.000 0.340 125 Y C 0.570 176.311 175.900 -0.264 0.000 0.972 125 Y CA -0.032 57.807 58.100 -0.435 0.000 1.157 125 Y CB 1.863 39.778 38.460 -0.909 0.000 1.157 125 Y HN 0.598 nan 8.280 nan 0.000 0.495 126 S N 4.134 119.799 115.700 -0.058 0.000 2.537 126 S HA 0.387 4.862 4.470 0.008 0.000 0.270 126 S C -2.434 172.099 174.600 -0.112 0.000 1.142 126 S CA -1.615 56.564 58.200 -0.035 0.000 0.870 126 S CB 1.763 64.961 63.200 -0.003 0.000 1.112 126 S HN 0.347 nan 8.310 nan 0.000 0.466 127 P HA 0.083 nan 4.420 nan 0.000 0.241 127 P C 0.421 177.468 177.300 -0.421 0.000 1.191 127 P CA 0.685 63.576 63.100 -0.348 0.000 0.771 127 P CB -0.130 31.312 31.700 -0.430 0.000 0.929 128 H N -0.889 118.164 119.070 -0.028 0.000 2.648 128 H HA 0.144 4.705 4.556 0.008 0.000 0.265 128 H C 1.227 176.515 175.328 -0.067 0.000 0.961 128 H CA 0.099 56.119 56.048 -0.047 0.000 1.185 128 H CB 0.219 29.951 29.762 -0.049 0.000 1.449 128 H HN 0.063 nan 8.280 nan 0.000 0.523 129 V N -0.385 119.530 119.914 0.001 0.000 3.262 129 V HA 0.457 4.582 4.120 0.008 0.000 0.313 129 V C 0.211 176.275 176.094 -0.051 0.000 1.070 129 V CA -0.931 61.351 62.300 -0.029 0.000 1.049 129 V CB 1.712 33.510 31.823 -0.041 0.000 1.157 129 V HN -0.017 nan 8.190 nan 0.000 0.454 130 L N 0.819 122.014 121.223 -0.048 0.000 2.333 130 L HA 0.532 4.877 4.340 0.008 0.000 0.269 130 L C -0.128 176.718 176.870 -0.040 0.000 1.010 130 L CA -0.859 53.952 54.840 -0.048 0.000 0.818 130 L CB 1.710 43.735 42.059 -0.057 0.000 1.306 130 L HN 0.615 nan 8.230 nan 0.000 0.430 131 N N 4.002 122.674 118.700 -0.047 0.000 2.454 131 N HA 0.292 5.037 4.740 0.008 0.000 0.285 131 N C -0.961 174.528 175.510 -0.035 0.000 1.233 131 N CA 0.459 53.477 53.050 -0.055 0.000 1.036 131 N CB -0.125 38.331 38.487 -0.050 0.000 1.423 131 N HN 0.363 nan 8.380 nan 0.000 0.495 132 L N 0.409 121.614 121.223 -0.029 0.000 2.424 132 L HA 0.444 4.789 4.340 0.008 0.000 0.258 132 L C -0.100 176.751 176.870 -0.031 0.000 0.995 132 L CA -0.803 54.033 54.840 -0.007 0.000 0.821 132 L CB 2.315 44.409 42.059 0.057 0.000 1.383 132 L HN 0.022 nan 8.230 nan 0.000 0.410 133 T N 2.632 117.166 114.554 -0.032 0.000 2.791 133 T HA 0.644 4.999 4.350 0.008 0.000 0.288 133 T C -0.472 174.190 174.700 -0.063 0.000 0.999 133 T CA -0.351 61.720 62.100 -0.048 0.000 0.952 133 T CB 0.793 69.640 68.868 -0.034 0.000 0.938 133 T HN 0.206 nan 8.240 nan 0.000 0.444 134 L N 3.789 124.956 121.223 -0.094 0.000 2.325 134 L HA 0.635 4.980 4.340 0.008 0.000 0.278 134 L C -0.370 176.415 176.870 -0.142 0.000 1.023 134 L CA -0.860 53.893 54.840 -0.144 0.000 0.811 134 L CB 1.520 43.447 42.059 -0.220 0.000 1.249 134 L HN 0.562 nan 8.230 nan 0.000 0.431 135 I N 1.980 122.442 120.570 -0.180 0.000 2.390 135 I HA 0.184 4.358 4.170 0.008 0.000 0.283 135 I C -0.597 175.362 176.117 -0.263 0.000 1.016 135 I CA -0.397 60.749 61.300 -0.256 0.000 1.151 135 I CB 1.364 39.127 38.000 -0.396 0.000 1.293 135 I HN 0.468 nan 8.210 nan 0.000 0.458 136 D N 7.502 127.774 120.400 -0.214 0.000 2.352 136 D HA 0.340 4.985 4.640 0.008 0.000 0.245 136 D C -0.630 175.549 176.300 -0.202 0.000 1.224 136 D CA 0.171 54.062 54.000 -0.181 0.000 0.879 136 D CB 0.652 41.372 40.800 -0.134 0.000 1.057 136 D HN 0.317 nan 8.370 nan 0.000 0.491 137 L N 5.233 126.337 121.223 -0.198 0.000 2.322 137 L HA 0.448 4.793 4.340 0.008 0.000 0.279 137 L C -1.920 174.885 176.870 -0.108 0.000 1.036 137 L CA -2.013 52.721 54.840 -0.177 0.000 0.807 137 L CB 1.707 43.658 42.059 -0.180 0.000 1.226 137 L HN 0.279 nan 8.230 nan 0.000 0.433 138 P HA 0.011 nan 4.420 nan 0.000 0.267 138 P C -0.155 177.112 177.300 -0.054 0.000 1.200 138 P CA -0.173 62.893 63.100 -0.057 0.000 0.772 138 P CB 0.419 32.096 31.700 -0.038 0.000 0.855 139 G N 2.622 111.390 108.800 -0.054 0.000 2.441 139 G HA2 0.258 4.223 3.960 0.008 0.000 0.243 139 G HA3 0.258 4.223 3.960 0.008 0.000 0.243 139 G C -0.120 174.751 174.900 -0.049 0.000 1.281 139 G CA -0.561 44.508 45.100 -0.051 0.000 0.854 139 G HN 0.426 nan 8.290 nan 0.000 0.560 140 I N 1.970 122.510 120.570 -0.049 0.000 2.587 140 I HA 0.163 4.337 4.170 0.008 0.000 0.284 140 I C 1.315 177.393 176.117 -0.064 0.000 1.134 140 I CA 0.212 61.476 61.300 -0.059 0.000 1.410 140 I CB 0.453 38.421 38.000 -0.052 0.000 1.392 140 I HN 0.612 nan 8.210 nan 0.000 0.545 141 T N 2.866 117.371 114.554 -0.082 0.000 2.841 141 T HA 0.555 4.910 4.350 0.008 0.000 0.276 141 T C 0.491 175.126 174.700 -0.109 0.000 1.003 141 T CA -0.800 61.252 62.100 -0.079 0.000 0.995 141 T CB 2.412 71.241 68.868 -0.066 0.000 1.260 141 T HN 0.455 nan 8.240 nan 0.000 0.581 142 K N -0.576 119.771 120.400 -0.089 0.000 2.550 142 K HA 0.295 4.619 4.320 0.008 0.000 0.205 142 K C 0.340 176.898 176.600 -0.070 0.000 1.429 142 K CA 0.397 56.627 56.287 -0.095 0.000 0.997 142 K CB 0.875 33.342 32.500 -0.057 0.000 1.328 142 K HN 0.661 nan 8.250 nan 0.000 0.546 143 V N 1.535 121.421 119.914 -0.046 0.000 2.680 143 V HA 0.564 4.689 4.120 0.008 0.000 0.309 143 V C -2.787 173.293 176.094 -0.023 0.000 1.052 143 V CA -2.454 59.832 62.300 -0.024 0.000 0.908 143 V CB 1.797 33.613 31.823 -0.012 0.000 1.001 143 V HN -0.060 nan 8.190 nan 0.000 0.431 144 P HA 0.380 nan 4.420 nan 0.000 0.275 144 P C -0.815 176.480 177.300 -0.008 0.000 1.227 144 P CA -0.145 62.950 63.100 -0.008 0.000 0.781 144 P CB 1.572 33.274 31.700 0.004 0.000 0.906 145 V N 2.665 122.573 119.914 -0.010 0.000 2.409 145 V HA 0.545 4.670 4.120 0.008 0.000 0.291 145 V C 1.102 177.192 176.094 -0.007 0.000 1.020 145 V CA 0.707 63.002 62.300 -0.009 0.000 0.848 145 V CB 0.477 32.292 31.823 -0.013 0.000 0.990 145 V HN 1.081 nan 8.190 nan 0.000 0.430 146 G N 4.829 113.626 108.800 -0.005 0.000 2.601 146 G HA2 -0.268 3.697 3.960 0.008 0.000 0.306 146 G HA3 -0.268 3.697 3.960 0.008 0.000 0.306 146 G C 0.423 175.322 174.900 -0.002 0.000 1.172 146 G CA 0.565 45.663 45.100 -0.003 0.000 0.966 146 G HN 0.636 nan 8.290 nan 0.000 0.542 147 D N 2.244 122.643 120.400 -0.002 0.000 2.325 147 D HA 0.139 4.784 4.640 0.008 0.000 0.225 147 D C 1.125 177.426 176.300 0.001 0.000 1.096 147 D CA 0.309 54.309 54.000 -0.000 0.000 0.844 147 D CB 0.213 41.012 40.800 -0.001 0.000 0.925 147 D HN 0.551 nan 8.370 nan 0.000 0.513 148 Q N 1.943 121.744 119.800 0.000 0.000 2.364 148 Q HA 0.158 4.503 4.340 0.008 0.000 0.267 148 Q C -2.058 173.947 176.000 0.009 0.000 0.999 148 Q CA -1.204 54.600 55.803 0.002 0.000 0.886 148 Q CB 0.657 29.393 28.738 -0.003 0.000 1.243 148 Q HN 0.083 nan 8.270 nan 0.000 0.415 149 P HA 0.088 nan 4.420 nan 0.000 0.274 149 P C -2.364 174.956 177.300 0.033 0.000 1.237 149 P CA -1.485 61.629 63.100 0.024 0.000 0.793 149 P CB 0.337 32.055 31.700 0.029 0.000 0.977 150 P HA -0.116 nan 4.420 nan 0.000 0.225 150 P C 0.747 178.108 177.300 0.102 0.000 1.148 150 P CA 1.403 64.537 63.100 0.057 0.000 0.779 150 P CB -0.130 31.601 31.700 0.053 0.000 0.780 151 D N -0.990 119.487 120.400 0.128 0.000 2.388 151 D HA 0.006 4.651 4.640 0.008 0.000 0.221 151 D C 1.533 177.930 176.300 0.163 0.000 1.133 151 D CA -0.475 53.680 54.000 0.258 0.000 0.831 151 D CB -0.680 40.257 40.800 0.228 0.000 0.962 151 D HN 0.059 nan 8.370 nan 0.000 0.502 152 I N 1.492 122.089 120.570 0.046 0.000 2.236 152 I HA -0.317 3.858 4.170 0.008 0.000 0.249 152 I C 2.242 178.311 176.117 -0.079 0.000 1.102 152 I CA 1.710 63.004 61.300 -0.008 0.000 1.365 152 I CB -0.077 37.912 38.000 -0.018 0.000 1.051 152 I HN 0.111 nan 8.210 nan 0.000 0.420 153 E N -0.490 119.576 120.200 -0.223 0.000 2.051 153 E HA -0.283 4.072 4.350 0.008 0.000 0.192 153 E C 2.137 178.510 176.600 -0.378 0.000 0.991 153 E CA 1.826 57.990 56.400 -0.394 0.000 0.799 153 E CB -0.383 28.914 29.700 -0.672 0.000 0.748 153 E HN 0.678 nan 8.360 nan 0.000 0.449 154 Y N 0.712 121.016 120.300 0.006 0.000 2.373 154 Y HA -0.024 4.531 4.550 0.008 0.000 0.293 154 Y C 2.377 178.283 175.900 0.010 0.000 1.129 154 Y CA 0.837 58.941 58.100 0.008 0.000 1.226 154 Y CB -0.250 38.214 38.460 0.006 0.000 1.000 154 Y HN 0.092 nan 8.280 nan 0.000 0.549 155 Q N -0.026 119.839 119.800 0.108 0.000 2.123 155 Q HA -0.084 4.261 4.340 0.008 0.000 0.199 155 Q C 2.168 178.193 176.000 0.042 0.000 0.966 155 Q CA 1.332 57.178 55.803 0.071 0.000 0.845 155 Q CB -0.119 28.652 28.738 0.055 0.000 0.907 155 Q HN 0.550 nan 8.270 nan 0.000 0.439 156 I N 0.253 120.827 120.570 0.008 0.000 2.233 156 I HA -0.249 3.926 4.170 0.008 0.000 0.243 156 I C 2.656 178.783 176.117 0.017 0.000 1.093 156 I CA 0.848 62.147 61.300 -0.000 0.000 1.380 156 I CB -0.278 37.701 38.000 -0.035 0.000 1.067 156 I HN 0.127 nan 8.210 nan 0.000 0.413 157 R N 1.076 121.582 120.500 0.010 0.000 2.094 157 R HA -0.261 4.084 4.340 0.008 0.000 0.239 157 R C 2.263 178.598 176.300 0.059 0.000 1.137 157 R CA 2.157 58.276 56.100 0.033 0.000 0.943 157 R CB -0.292 30.036 30.300 0.048 0.000 0.850 157 R HN 0.381 nan 8.270 nan 0.000 0.433 158 E N 0.043 120.284 120.200 0.069 0.000 2.110 158 E HA -0.230 4.125 4.350 0.008 0.000 0.193 158 E C 2.061 178.701 176.600 0.067 0.000 0.988 158 E CA 1.238 57.675 56.400 0.062 0.000 0.804 158 E CB -0.059 29.675 29.700 0.057 0.000 0.745 158 E HN 0.358 nan 8.360 nan 0.000 0.458 159 M N 0.391 120.042 119.600 0.086 0.000 2.159 159 M HA -0.159 4.326 4.480 0.008 0.000 0.263 159 M C 1.973 178.418 176.300 0.243 0.000 1.063 159 M CA 1.344 56.729 55.300 0.141 0.000 1.110 159 M CB -0.006 32.669 32.600 0.125 0.000 1.374 159 M HN 0.170 nan 8.290 nan 0.000 0.411 160 I N -0.286 120.381 120.570 0.161 0.000 2.286 160 I HA -0.297 3.878 4.170 0.008 0.000 0.245 160 I C 2.399 178.618 176.117 0.170 0.000 1.104 160 I CA 0.731 62.129 61.300 0.163 0.000 1.397 160 I CB -0.375 37.663 38.000 0.063 0.000 1.072 160 I HN 0.306 nan 8.210 nan 0.000 0.417 161 M N 0.192 119.853 119.600 0.102 0.000 2.108 161 M HA -0.258 4.227 4.480 0.008 0.000 0.261 161 M C 2.288 178.613 176.300 0.041 0.000 1.066 161 M CA 1.863 57.201 55.300 0.064 0.000 1.107 161 M CB -1.179 31.447 32.600 0.042 0.000 1.356 161 M HN 0.308 nan 8.290 nan 0.000 0.406 162 Q N -1.038 118.768 119.800 0.011 0.000 2.197 162 Q HA -0.174 4.171 4.340 0.008 0.000 0.207 162 Q C 1.766 177.621 176.000 -0.242 0.000 0.984 162 Q CA 1.552 57.271 55.803 -0.141 0.000 0.869 162 Q CB -0.132 28.461 28.738 -0.242 0.000 0.906 162 Q HN 0.450 nan 8.270 nan 0.000 0.426 163 F N -0.542 119.404 119.950 -0.006 0.000 2.274 163 F HA 0.056 4.587 4.527 0.008 0.000 0.288 163 F C 2.003 177.796 175.800 -0.013 0.000 1.069 163 F CA 0.355 58.349 58.000 -0.010 0.000 1.343 163 F CB -0.067 38.925 39.000 -0.014 0.000 1.089 163 F HN 0.029 nan 8.300 nan 0.000 0.517 164 I N -1.399 119.273 120.570 0.170 0.000 3.111 164 I HA -0.039 4.136 4.170 0.008 0.000 0.272 164 I C 1.827 177.970 176.117 0.045 0.000 1.268 164 I CA 1.277 62.629 61.300 0.086 0.000 1.467 164 I CB -0.952 37.084 38.000 0.061 0.000 1.087 164 I HN 0.125 nan 8.210 nan 0.000 0.467 165 T N -1.398 113.175 114.554 0.031 0.000 3.023 165 T HA 0.058 4.413 4.350 0.008 0.000 0.266 165 T C 1.188 175.890 174.700 0.004 0.000 1.093 165 T CA 0.114 62.220 62.100 0.010 0.000 1.129 165 T CB -0.659 68.208 68.868 -0.001 0.000 0.899 165 T HN 0.240 nan 8.240 nan 0.000 0.491 166 R N 1.824 122.328 120.500 0.007 0.000 2.484 166 R HA 0.228 4.573 4.340 0.008 0.000 0.293 166 R C 1.219 177.524 176.300 0.009 0.000 1.023 166 R CA -0.111 55.991 56.100 0.003 0.000 1.037 166 R CB 0.200 30.505 30.300 0.008 0.000 0.951 166 R HN 0.519 nan 8.270 nan 0.000 0.418 167 E N 2.012 122.213 120.200 0.002 0.000 2.204 167 E HA -0.135 4.220 4.350 0.008 0.000 0.194 167 E C 2.167 178.769 176.600 0.002 0.000 0.989 167 E CA 1.842 58.243 56.400 0.001 0.000 0.824 167 E CB -0.074 29.625 29.700 -0.002 0.000 0.756 167 E HN 0.808 nan 8.360 nan 0.000 0.477 168 N N -0.239 118.464 118.700 0.005 0.000 2.398 168 N HA 0.024 4.769 4.740 0.008 0.000 0.188 168 N C 0.373 175.889 175.510 0.011 0.000 1.122 168 N CA 0.537 53.591 53.050 0.006 0.000 0.866 168 N CB -0.445 38.045 38.487 0.006 0.000 0.970 168 N HN 0.124 nan 8.380 nan 0.000 0.462 169 C N 1.035 120.346 119.300 0.017 0.000 2.435 169 C HA 0.710 5.175 4.460 0.008 0.000 0.375 169 C C 0.080 175.075 174.990 0.008 0.000 1.281 169 C CA -1.134 57.898 59.018 0.025 0.000 1.963 169 C CB -0.805 26.965 27.740 0.050 0.000 2.490 169 C HN 0.578 nan 8.230 nan 0.000 0.557 170 L N 7.891 129.113 121.223 -0.002 0.000 2.265 170 L HA 0.553 4.898 4.340 0.008 0.000 0.288 170 L C -0.222 176.633 176.870 -0.025 0.000 1.058 170 L CA 0.054 54.884 54.840 -0.017 0.000 0.809 170 L CB 0.653 42.700 42.059 -0.021 0.000 1.179 170 L HN 0.615 nan 8.230 nan 0.000 0.429 171 I N 6.107 126.659 120.570 -0.029 0.000 2.301 171 I HA 0.151 4.326 4.170 0.008 0.000 0.292 171 I C -0.434 175.652 176.117 -0.052 0.000 1.046 171 I CA -0.350 60.929 61.300 -0.036 0.000 1.282 171 I CB 0.924 38.908 38.000 -0.028 0.000 1.409 171 I HN 0.395 nan 8.210 nan 0.000 0.484 172 L N 7.355 128.543 121.223 -0.059 0.000 2.315 172 L HA 0.428 4.773 4.340 0.008 0.000 0.278 172 L C 0.571 177.406 176.870 -0.057 0.000 1.088 172 L CA -0.104 54.698 54.840 -0.064 0.000 0.899 172 L CB 0.564 42.572 42.059 -0.084 0.000 1.277 172 L HN 0.681 nan 8.230 nan 0.000 0.431 173 A N 5.140 127.928 122.820 -0.053 0.000 2.671 173 A HA 0.435 4.760 4.320 0.008 0.000 0.306 173 A C -0.147 177.431 177.584 -0.009 0.000 1.473 173 A CA -0.397 51.619 52.037 -0.034 0.000 1.155 173 A CB -0.424 18.551 19.000 -0.042 0.000 1.123 173 A HN 0.373 nan 8.150 nan 0.000 0.545 174 V N 3.589 123.495 119.914 -0.014 0.000 2.389 174 V HA 0.303 4.428 4.120 0.008 0.000 0.264 174 V C 0.373 176.472 176.094 0.008 0.000 1.049 174 V CA 0.239 62.536 62.300 -0.004 0.000 0.932 174 V CB 0.738 32.544 31.823 -0.027 0.000 1.011 174 V HN 0.791 nan 8.190 nan 0.000 0.475 175 T N 8.109 122.682 114.554 0.031 0.000 2.841 175 T HA 0.438 4.793 4.350 0.008 0.000 0.285 175 T C -2.736 171.974 174.700 0.017 0.000 0.991 175 T CA -1.307 60.811 62.100 0.030 0.000 0.966 175 T CB 2.029 70.932 68.868 0.059 0.000 0.962 175 T HN 0.359 nan 8.240 nan 0.000 0.438 176 P HA 0.310 nan 4.420 nan 0.000 0.275 176 P C 0.344 177.642 177.300 -0.003 0.000 1.227 176 P CA -0.374 62.723 63.100 -0.005 0.000 0.781 176 P CB 0.632 32.326 31.700 -0.010 0.000 0.906 177 A N 3.673 126.488 122.820 -0.007 0.000 2.014 177 A HA -0.153 4.171 4.320 0.008 0.000 0.218 177 A C 1.489 179.081 177.584 0.012 0.000 1.163 177 A CA 1.243 53.279 52.037 -0.001 0.000 0.652 177 A CB -1.223 17.776 19.000 -0.000 0.000 0.808 177 A HN 0.663 nan 8.150 nan 0.000 0.449 178 N N 0.238 118.944 118.700 0.011 0.000 2.567 178 N HA -0.010 4.735 4.740 0.008 0.000 0.195 178 N C -0.382 175.135 175.510 0.011 0.000 1.242 178 N CA 1.017 54.077 53.050 0.016 0.000 0.884 178 N CB -0.622 37.872 38.487 0.012 0.000 1.007 178 N HN 0.242 nan 8.380 nan 0.000 0.450 179 T N -0.545 114.013 114.554 0.007 0.000 2.900 179 T HA 0.135 4.490 4.350 0.008 0.000 0.295 179 T C -0.976 173.728 174.700 0.006 0.000 1.044 179 T CA -0.874 61.229 62.100 0.006 0.000 0.995 179 T CB 2.157 71.026 68.868 0.003 0.000 1.072 179 T HN 0.030 nan 8.240 nan 0.000 0.473 180 D N 1.376 121.780 120.400 0.006 0.000 2.487 180 D HA -0.009 4.636 4.640 0.008 0.000 0.243 180 D C 0.959 177.262 176.300 0.006 0.000 1.154 180 D CA -0.133 53.871 54.000 0.005 0.000 0.876 180 D CB 0.920 41.724 40.800 0.007 0.000 1.161 180 D HN 0.354 nan 8.370 nan 0.000 0.478 181 L N 5.352 126.576 121.223 0.000 0.000 2.083 181 L HA -0.162 4.182 4.340 0.008 0.000 0.209 181 L C 2.310 179.194 176.870 0.023 0.000 1.083 181 L CA 1.946 56.791 54.840 0.007 0.000 0.752 181 L CB -0.347 41.699 42.059 -0.021 0.000 0.899 181 L HN 0.593 nan 8.230 nan 0.000 0.433 182 A N -1.050 121.781 122.820 0.017 0.000 2.070 182 A HA -0.215 4.110 4.320 0.008 0.000 0.220 182 A C 1.943 179.539 177.584 0.020 0.000 1.159 182 A CA 1.898 53.947 52.037 0.021 0.000 0.656 182 A CB -0.816 18.193 19.000 0.016 0.000 0.800 182 A HN 0.626 nan 8.150 nan 0.000 0.453 183 N N -0.588 118.122 118.700 0.016 0.000 2.322 183 N HA 0.072 4.817 4.740 0.008 0.000 0.194 183 N C 0.218 175.735 175.510 0.013 0.000 1.126 183 N CA 0.145 53.203 53.050 0.012 0.000 0.845 183 N CB 0.144 38.636 38.487 0.008 0.000 0.976 183 N HN 0.250 nan 8.380 nan 0.000 0.475 184 S N 0.445 116.158 115.700 0.021 0.000 2.498 184 S HA -0.012 4.463 4.470 0.008 0.000 0.281 184 S C 0.744 175.353 174.600 0.016 0.000 1.265 184 S CA -0.389 57.824 58.200 0.022 0.000 1.071 184 S CB 0.321 63.546 63.200 0.042 0.000 0.894 184 S HN 0.193 nan 8.310 nan 0.000 0.491 185 D N 4.682 125.084 120.400 0.005 0.000 2.224 185 D HA -0.032 4.613 4.640 0.008 0.000 0.205 185 D C 2.037 178.337 176.300 -0.001 0.000 0.965 185 D CA 1.172 55.170 54.000 -0.003 0.000 0.852 185 D CB -0.191 40.599 40.800 -0.017 0.000 0.947 185 D HN 0.662 nan 8.370 nan 0.000 0.494 186 A N 1.159 123.979 122.820 0.001 0.000 1.873 186 A HA -0.084 4.241 4.320 0.008 0.000 0.215 186 A C 2.329 179.915 177.584 0.004 0.000 1.186 186 A CA 0.777 52.813 52.037 -0.001 0.000 0.616 186 A CB -0.734 18.266 19.000 -0.000 0.000 0.823 186 A HN 0.153 nan 8.150 nan 0.000 0.442 187 L N -0.777 120.457 121.223 0.019 0.000 2.291 187 L HA -0.086 4.258 4.340 0.008 0.000 0.214 187 L C 2.524 179.405 176.870 0.018 0.000 1.120 187 L CA 1.345 56.199 54.840 0.022 0.000 0.799 187 L CB -0.273 41.819 42.059 0.055 0.000 0.925 187 L HN 0.454 nan 8.230 nan 0.000 0.446 188 K N 0.699 121.109 120.400 0.017 0.000 2.062 188 K HA -0.103 4.222 4.320 0.008 0.000 0.205 188 K C 2.109 178.717 176.600 0.014 0.000 1.051 188 K CA 0.973 57.270 56.287 0.017 0.000 0.941 188 K CB 0.103 32.613 32.500 0.016 0.000 0.719 188 K HN 0.242 nan 8.250 nan 0.000 0.440 189 L N 0.513 121.742 121.223 0.010 0.000 2.093 189 L HA -0.102 4.243 4.340 0.008 0.000 0.208 189 L C 2.604 179.479 176.870 0.009 0.000 1.085 189 L CA 1.171 56.017 54.840 0.011 0.000 0.755 189 L CB -0.574 41.490 42.059 0.009 0.000 0.904 189 L HN 0.288 nan 8.230 nan 0.000 0.435 190 A N -0.058 122.763 122.820 0.001 0.000 1.898 190 A HA -0.164 4.161 4.320 0.008 0.000 0.216 190 A C 2.478 180.059 177.584 -0.004 0.000 1.181 190 A CA 1.484 53.517 52.037 -0.006 0.000 0.620 190 A CB -0.328 18.660 19.000 -0.020 0.000 0.819 190 A HN 0.202 nan 8.150 nan 0.000 0.442 191 K N -0.376 120.025 120.400 0.001 0.000 2.288 191 K HA -0.009 4.316 4.320 0.008 0.000 0.201 191 K C 1.808 178.413 176.600 0.007 0.000 1.048 191 K CA 1.223 57.512 56.287 0.004 0.000 0.956 191 K CB -0.318 32.188 32.500 0.010 0.000 0.746 191 K HN 0.775 nan 8.250 nan 0.000 0.461 192 E N 0.011 120.217 120.200 0.010 0.000 2.152 192 E HA -0.116 4.239 4.350 0.008 0.000 0.192 192 E C 1.920 178.526 176.600 0.011 0.000 0.983 192 E CA 1.587 57.994 56.400 0.013 0.000 0.818 192 E CB 0.112 29.823 29.700 0.018 0.000 0.758 192 E HN 0.432 nan 8.360 nan 0.000 0.467 193 V N -1.989 117.930 119.914 0.009 0.000 3.431 193 V HA 0.117 4.242 4.120 0.008 0.000 0.253 193 V C 0.394 176.490 176.094 0.003 0.000 1.184 193 V CA 0.462 62.767 62.300 0.008 0.000 1.104 193 V CB 0.506 32.336 31.823 0.011 0.000 0.799 193 V HN -0.031 nan 8.190 nan 0.000 0.462 194 D N 0.507 120.907 120.400 -0.000 0.000 2.468 194 D HA 0.410 5.055 4.640 0.008 0.000 0.272 194 D C -2.108 174.189 176.300 -0.005 0.000 1.221 194 D CA -1.671 52.326 54.000 -0.005 0.000 0.860 194 D CB 1.647 42.441 40.800 -0.011 0.000 1.190 194 D HN 0.141 nan 8.370 nan 0.000 0.509 195 P HA -0.055 nan 4.420 nan 0.000 0.221 195 P C 1.424 178.724 177.300 -0.000 0.000 1.150 195 P CA 1.112 64.213 63.100 0.001 0.000 0.800 195 P CB 0.275 31.978 31.700 0.004 0.000 0.787 196 Q N -0.254 119.544 119.800 -0.003 0.000 2.378 196 Q HA 0.270 4.615 4.340 0.008 0.000 0.205 196 Q C 1.595 177.590 176.000 -0.010 0.000 0.954 196 Q CA 1.176 56.977 55.803 -0.004 0.000 0.901 196 Q CB -1.515 27.221 28.738 -0.003 0.000 0.981 196 Q HN 0.304 nan 8.270 nan 0.000 0.483 197 G N -0.219 108.572 108.800 -0.016 0.000 2.176 197 G HA2 -0.273 3.692 3.960 0.008 0.000 0.252 197 G HA3 -0.273 3.692 3.960 0.008 0.000 0.252 197 G C 0.909 175.790 174.900 -0.032 0.000 1.024 197 G CA 0.473 45.554 45.100 -0.031 0.000 0.755 197 G HN 0.614 nan 8.290 nan 0.000 0.507 198 L N -0.972 120.238 121.223 -0.022 0.000 2.141 198 L HA 0.056 4.401 4.340 0.008 0.000 0.209 198 L C 2.425 179.280 176.870 -0.024 0.000 1.094 198 L CA 1.889 56.717 54.840 -0.020 0.000 0.763 198 L CB -0.211 41.841 42.059 -0.013 0.000 0.908 198 L HN 0.584 nan 8.230 nan 0.000 0.437 199 R N -1.344 119.140 120.500 -0.027 0.000 2.698 199 R HA 0.310 4.654 4.340 0.008 0.000 0.422 199 R C -0.716 175.561 176.300 -0.038 0.000 1.073 199 R CA -0.217 55.866 56.100 -0.028 0.000 1.054 199 R CB 0.018 30.307 30.300 -0.018 0.000 1.373 199 R HN -0.154 nan 8.270 nan 0.000 0.593 200 T N 1.916 116.437 114.554 -0.055 0.000 2.824 200 T HA 0.534 4.889 4.350 0.008 0.000 0.282 200 T C -0.377 174.254 174.700 -0.115 0.000 0.993 200 T CA -0.442 61.612 62.100 -0.078 0.000 0.967 200 T CB 1.817 70.638 68.868 -0.079 0.000 0.960 200 T HN 0.178 nan 8.240 nan 0.000 0.441 201 I N 2.148 122.645 120.570 -0.120 0.000 2.436 201 I HA 0.496 4.671 4.170 0.008 0.000 0.289 201 I C 0.798 176.806 176.117 -0.181 0.000 1.010 201 I CA -1.019 60.193 61.300 -0.148 0.000 1.098 201 I CB 1.856 39.805 38.000 -0.084 0.000 1.266 201 I HN 0.708 nan 8.210 nan 0.000 0.434 202 G N 5.441 114.040 108.800 -0.335 0.000 2.370 202 G HA2 0.516 4.481 3.960 0.008 0.000 0.272 202 G HA3 0.516 4.481 3.960 0.008 0.000 0.272 202 G C -0.630 174.262 174.900 -0.014 0.000 1.208 202 G CA -0.205 44.719 45.100 -0.294 0.000 0.856 202 G HN 0.352 nan 8.290 nan 0.000 0.500 203 V N 4.161 124.113 119.914 0.064 0.000 2.444 203 V HA 0.323 4.448 4.120 0.008 0.000 0.294 203 V C -0.525 175.628 176.094 0.097 0.000 1.022 203 V CA -0.850 61.496 62.300 0.076 0.000 0.850 203 V CB 1.622 33.466 31.823 0.035 0.000 0.992 203 V HN 0.556 nan 8.190 nan 0.000 0.426 204 I N 4.932 125.555 120.570 0.089 0.000 2.359 204 I HA 0.384 4.559 4.170 0.008 0.000 0.284 204 I C 0.734 176.865 176.117 0.023 0.000 1.018 204 I CA 0.003 61.332 61.300 0.049 0.000 1.173 204 I CB 1.343 39.351 38.000 0.012 0.000 1.326 204 I HN 0.761 nan 8.210 nan 0.000 0.462 205 T N 2.012 116.569 114.554 0.005 0.000 2.884 205 T HA 0.448 4.803 4.350 0.008 0.000 0.277 205 T C 0.532 175.204 174.700 -0.048 0.000 0.976 205 T CA -0.673 61.416 62.100 -0.019 0.000 0.956 205 T CB 1.186 70.043 68.868 -0.018 0.000 1.113 205 T HN 0.565 nan 8.240 nan 0.000 0.554 206 K N -0.208 120.145 120.400 -0.079 0.000 3.016 206 K HA -0.163 4.162 4.320 0.008 0.000 0.262 206 K C 0.993 177.542 176.600 -0.084 0.000 1.043 206 K CA 0.474 56.710 56.287 -0.085 0.000 0.761 206 K CB -1.888 30.586 32.500 -0.044 0.000 1.230 206 K HN 0.548 nan 8.250 nan 0.000 0.485 207 L N 0.674 121.810 121.223 -0.146 0.000 2.275 207 L HA -0.179 4.166 4.340 0.008 0.000 0.215 207 L C 2.227 179.107 176.870 0.017 0.000 1.119 207 L CA 1.603 56.400 54.840 -0.072 0.000 0.790 207 L CB -0.264 41.716 42.059 -0.132 0.000 0.919 207 L HN 0.373 nan 8.230 nan 0.000 0.443 208 D N -0.423 119.834 120.400 -0.239 0.000 2.355 208 D HA -0.108 4.537 4.640 0.008 0.000 0.218 208 D C 1.659 177.989 176.300 0.049 0.000 1.004 208 D CA 0.618 54.583 54.000 -0.058 0.000 0.880 208 D CB 0.073 40.709 40.800 -0.275 0.000 0.911 208 D HN 0.356 nan 8.370 nan 0.000 0.528 209 L N -0.354 120.880 121.223 0.018 0.000 2.640 209 L HA 0.261 4.606 4.340 0.008 0.000 0.230 209 L C 1.013 177.915 176.870 0.053 0.000 1.123 209 L CA -0.248 54.608 54.840 0.027 0.000 0.900 209 L CB 0.026 42.084 42.059 -0.002 0.000 1.146 209 L HN -0.153 nan 8.230 nan 0.000 0.484 210 M N 0.646 120.301 119.600 0.092 0.000 2.245 210 M HA -0.004 4.481 4.480 0.008 0.000 0.344 210 M C 0.107 176.462 176.300 0.091 0.000 1.170 210 M CA 0.097 55.456 55.300 0.099 0.000 1.135 210 M CB 0.350 33.040 32.600 0.149 0.000 1.574 210 M HN -0.067 nan 8.290 nan 0.000 0.452 211 D N 2.831 123.270 120.400 0.065 0.000 2.488 211 D HA 0.096 4.741 4.640 0.008 0.000 0.238 211 D C 0.178 176.511 176.300 0.055 0.000 1.138 211 D CA 0.528 54.558 54.000 0.050 0.000 0.873 211 D CB 0.698 41.520 40.800 0.036 0.000 1.183 211 D HN 0.627 nan 8.370 nan 0.000 0.458 212 E N 1.746 121.971 120.200 0.041 0.000 2.558 212 E HA 0.395 4.750 4.350 0.008 0.000 0.255 212 E C 1.398 178.011 176.600 0.023 0.000 0.968 212 E CA 0.197 56.615 56.400 0.030 0.000 0.939 212 E CB -0.347 29.361 29.700 0.014 0.000 0.921 212 E HN 0.993 nan 8.360 nan 0.000 0.477 213 G N 1.812 110.623 108.800 0.018 0.000 2.195 213 G HA2 -0.193 3.772 3.960 0.008 0.000 0.246 213 G HA3 -0.193 3.772 3.960 0.008 0.000 0.246 213 G C 0.781 175.696 174.900 0.024 0.000 0.984 213 G CA 1.097 46.203 45.100 0.010 0.000 0.633 213 G HN 1.893 nan 8.290 nan 0.000 0.525 214 T N -1.085 113.498 114.554 0.048 0.000 2.950 214 T HA 0.727 5.082 4.350 0.008 0.000 0.288 214 T C -0.560 174.198 174.700 0.096 0.000 1.035 214 T CA 0.380 62.516 62.100 0.059 0.000 1.028 214 T CB 2.616 71.517 68.868 0.055 0.000 1.109 214 T HN 0.924 nan 8.240 nan 0.000 0.514 215 D N -0.740 119.722 120.400 0.103 0.000 2.643 215 D HA 0.558 5.203 4.640 0.008 0.000 0.283 215 D C -0.141 176.278 176.300 0.198 0.000 1.242 215 D CA -0.891 53.209 54.000 0.168 0.000 0.863 215 D CB 0.849 41.677 40.800 0.046 0.000 1.382 215 D HN 0.684 nan 8.370 nan 0.000 0.444 216 A N -0.331 122.690 122.820 0.336 0.000 2.500 216 A HA 0.215 4.540 4.320 0.008 0.000 0.267 216 A C 1.731 179.415 177.584 0.166 0.000 1.290 216 A CA -0.148 51.979 52.037 0.151 0.000 0.928 216 A CB -0.516 18.485 19.000 0.003 0.000 1.066 216 A HN 0.520 nan 8.150 nan 0.000 0.516 217 R N 1.278 121.973 120.500 0.324 0.000 2.140 217 R HA -0.274 4.071 4.340 0.008 0.000 0.250 217 R C 1.701 178.071 176.300 0.116 0.000 1.150 217 R CA 2.510 58.769 56.100 0.265 0.000 0.966 217 R CB -0.266 30.166 30.300 0.220 0.000 0.869 217 R HN 0.681 nan 8.270 nan 0.000 0.445 218 D N -0.476 119.961 120.400 0.061 0.000 2.123 218 D HA -0.144 4.501 4.640 0.008 0.000 0.196 218 D C 1.885 178.150 176.300 -0.058 0.000 0.992 218 D CA 1.384 55.390 54.000 0.011 0.000 0.833 218 D CB -0.609 40.194 40.800 0.004 0.000 0.954 218 D HN 0.220 nan 8.370 nan 0.000 0.455 219 V N 0.622 120.459 119.914 -0.128 0.000 2.283 219 V HA -0.143 3.982 4.120 0.008 0.000 0.243 219 V C 2.788 178.631 176.094 -0.418 0.000 1.039 219 V CA 1.209 63.297 62.300 -0.353 0.000 1.016 219 V CB -0.593 31.011 31.823 -0.365 0.000 0.650 219 V HN 0.175 nan 8.190 nan 0.000 0.449 220 L N -0.308 120.789 121.223 -0.209 0.000 2.201 220 L HA -0.116 4.229 4.340 0.008 0.000 0.212 220 L C 2.259 179.120 176.870 -0.014 0.000 1.105 220 L CA 1.338 56.113 54.840 -0.109 0.000 0.775 220 L CB -0.533 41.457 42.059 -0.115 0.000 0.913 220 L HN 0.375 nan 8.230 nan 0.000 0.440 221 E N -0.138 120.070 120.200 0.014 0.000 2.511 221 E HA -0.106 4.248 4.350 0.008 0.000 0.196 221 E C -0.053 176.585 176.600 0.063 0.000 1.066 221 E CA -0.119 56.315 56.400 0.056 0.000 0.871 221 E CB 0.001 29.759 29.700 0.097 0.000 0.863 221 E HN 0.315 nan 8.360 nan 0.000 0.520 222 N N 0.506 119.246 118.700 0.066 0.000 2.756 222 N HA -0.194 4.551 4.740 0.008 0.000 0.248 222 N C -0.070 175.492 175.510 0.087 0.000 1.062 222 N CA 0.740 53.878 53.050 0.146 0.000 0.696 222 N CB -0.765 37.833 38.487 0.184 0.000 0.946 222 N HN 0.183 nan 8.380 nan 0.000 0.548 223 K N -0.876 119.544 120.400 0.035 0.000 2.424 223 K HA 0.213 4.538 4.320 0.008 0.000 0.198 223 K C 1.539 178.150 176.600 0.019 0.000 1.190 223 K CA 0.062 56.367 56.287 0.031 0.000 0.935 223 K CB 0.218 32.733 32.500 0.026 0.000 1.087 223 K HN 0.120 nan 8.250 nan 0.000 0.524 224 L N 0.859 122.074 121.223 -0.014 0.000 2.007 224 L HA 0.051 4.396 4.340 0.008 0.000 0.205 224 L C 0.372 177.255 176.870 0.021 0.000 1.073 224 L CA 1.678 56.510 54.840 -0.014 0.000 0.744 224 L CB 0.252 42.278 42.059 -0.055 0.000 0.898 224 L HN 0.012 nan 8.230 nan 0.000 0.435 225 L N 0.501 121.754 121.223 0.050 0.000 2.470 225 L HA 0.358 4.702 4.340 0.008 0.000 0.253 225 L C -2.280 174.733 176.870 0.238 0.000 1.163 225 L CA -1.825 53.093 54.840 0.130 0.000 0.932 225 L CB 0.981 43.131 42.059 0.152 0.000 1.213 225 L HN 0.009 nan 8.230 nan 0.000 0.485 226 P HA 0.132 nan 4.420 nan 0.000 0.265 226 P C -0.862 176.505 177.300 0.111 0.000 1.193 226 P CA 0.347 63.547 63.100 0.168 0.000 0.765 226 P CB 0.636 32.392 31.700 0.094 0.000 0.823 227 L N 2.549 123.806 121.223 0.058 0.000 2.381 227 L HA 0.471 4.816 4.340 0.008 0.000 0.268 227 L C 1.831 178.678 176.870 -0.040 0.000 0.997 227 L CA -0.884 53.922 54.840 -0.057 0.000 0.818 227 L CB 2.097 44.008 42.059 -0.247 0.000 1.310 227 L HN 0.317 nan 8.230 nan 0.000 0.416 228 R N 1.035 121.513 120.500 -0.037 0.000 2.096 228 R HA -0.121 4.224 4.340 0.008 0.000 0.240 228 R C 1.651 177.932 176.300 -0.031 0.000 1.139 228 R CA 1.924 58.010 56.100 -0.023 0.000 0.952 228 R CB 0.084 30.372 30.300 -0.021 0.000 0.854 228 R HN 0.537 nan 8.270 nan 0.000 0.436 229 R N -0.421 120.044 120.500 -0.058 0.000 2.313 229 R HA 0.124 4.469 4.340 0.008 0.000 0.199 229 R C 0.826 177.085 176.300 -0.068 0.000 0.958 229 R CA 0.341 56.406 56.100 -0.058 0.000 1.047 229 R CB 0.478 30.738 30.300 -0.067 0.000 0.955 229 R HN 0.487 nan 8.270 nan 0.000 0.481 230 G N 0.129 108.871 108.800 -0.097 0.000 2.645 230 G HA2 -0.327 3.638 3.960 0.008 0.000 0.246 230 G HA3 -0.327 3.638 3.960 0.008 0.000 0.246 230 G C -0.852 173.910 174.900 -0.229 0.000 1.322 230 G CA -0.435 44.621 45.100 -0.074 0.000 0.898 230 G HN 0.214 nan 8.290 nan 0.000 0.573 231 Y N -1.617 118.678 120.300 -0.008 0.000 2.509 231 Y HA 0.636 5.192 4.550 0.009 0.000 0.341 231 Y C 0.541 176.423 175.900 -0.030 0.000 1.038 231 Y CA -0.799 57.289 58.100 -0.018 0.000 1.089 231 Y CB 2.501 40.944 38.460 -0.027 0.000 1.241 231 Y HN 0.473 nan 8.280 nan 0.000 0.468 232 V N 1.584 121.574 119.914 0.126 0.000 2.569 232 V HA 0.581 4.706 4.120 0.008 0.000 0.301 232 V C 0.009 176.107 176.094 0.007 0.000 1.044 232 V CA -1.002 61.321 62.300 0.038 0.000 0.874 232 V CB 1.655 33.525 31.823 0.078 0.000 1.002 232 V HN 0.946 nan 8.190 nan 0.000 0.424 233 G N 3.132 111.866 108.800 -0.110 0.000 2.372 233 G HA2 0.631 4.596 3.960 0.008 0.000 0.283 233 G HA3 0.631 4.596 3.960 0.008 0.000 0.283 233 G C -0.475 174.468 174.900 0.070 0.000 1.177 233 G CA -0.250 44.832 45.100 -0.029 0.000 0.842 233 G HN 1.120 nan 8.290 nan 0.000 0.503 234 V N -0.028 120.010 119.914 0.205 0.000 2.962 234 V HA 0.825 4.950 4.120 0.008 0.000 0.313 234 V C -0.788 175.369 176.094 0.106 0.000 1.099 234 V CA -1.062 61.369 62.300 0.218 0.000 0.971 234 V CB 1.976 33.868 31.823 0.116 0.000 1.028 234 V HN 0.545 nan 8.190 nan 0.000 0.430 235 V N 3.981 123.914 119.914 0.031 0.000 2.409 235 V HA 0.554 4.679 4.120 0.008 0.000 0.290 235 V C -0.407 175.635 176.094 -0.086 0.000 1.017 235 V CA -0.467 61.722 62.300 -0.185 0.000 0.841 235 V CB 1.104 32.628 31.823 -0.498 0.000 1.003 235 V HN 1.010 nan 8.190 nan 0.000 0.426 236 N N 3.027 121.680 118.700 -0.079 0.000 2.491 236 N HA 0.520 5.265 4.740 0.008 0.000 0.279 236 N C 0.044 175.521 175.510 -0.055 0.000 1.236 236 N CA -0.845 52.180 53.050 -0.043 0.000 0.982 236 N CB 0.982 39.451 38.487 -0.029 0.000 1.194 236 N HN 0.475 nan 8.380 nan 0.000 0.582 237 R N 0.155 120.634 120.500 -0.035 0.000 2.570 237 R HA 0.106 4.451 4.340 0.008 0.000 0.277 237 R C 0.737 177.014 176.300 -0.038 0.000 1.039 237 R CA -0.066 56.014 56.100 -0.033 0.000 1.065 237 R CB 0.246 30.532 30.300 -0.023 0.000 0.964 237 R HN 0.681 nan 8.270 nan 0.000 0.428 238 S N 1.403 117.082 115.700 -0.035 0.000 2.634 238 S HA -0.022 4.453 4.470 0.008 0.000 0.261 238 S C 0.986 175.572 174.600 -0.024 0.000 1.271 238 S CA -0.693 57.488 58.200 -0.031 0.000 0.985 238 S CB 1.213 64.397 63.200 -0.026 0.000 0.968 238 S HN 0.642 nan 8.310 nan 0.000 0.568 239 Q N 0.827 120.614 119.800 -0.021 0.000 2.119 239 Q HA 0.012 4.357 4.340 0.008 0.000 0.201 239 Q C 2.433 178.425 176.000 -0.013 0.000 0.972 239 Q CA 2.447 58.239 55.803 -0.018 0.000 0.847 239 Q CB -1.107 27.621 28.738 -0.017 0.000 0.903 239 Q HN 0.889 nan 8.270 nan 0.000 0.433 240 K N 0.362 120.755 120.400 -0.011 0.000 2.097 240 K HA -0.138 4.187 4.320 0.008 0.000 0.206 240 K C 1.741 178.337 176.600 -0.006 0.000 1.049 240 K CA 1.705 57.988 56.287 -0.007 0.000 0.933 240 K CB -0.962 31.535 32.500 -0.005 0.000 0.717 240 K HN 0.379 nan 8.250 nan 0.000 0.442 241 D N 0.327 120.721 120.400 -0.009 0.000 2.097 241 D HA -0.032 4.613 4.640 0.008 0.000 0.197 241 D C 1.887 178.183 176.300 -0.007 0.000 0.984 241 D CA 1.147 55.142 54.000 -0.008 0.000 0.826 241 D CB -0.125 40.667 40.800 -0.013 0.000 0.973 241 D HN 0.505 nan 8.370 nan 0.000 0.460 242 I N 1.073 121.637 120.570 -0.011 0.000 2.142 242 I HA -0.224 3.951 4.170 0.008 0.000 0.240 242 I C 1.844 177.959 176.117 -0.004 0.000 1.078 242 I CA 1.089 62.383 61.300 -0.010 0.000 1.343 242 I CB -0.176 37.813 38.000 -0.018 0.000 1.046 242 I HN -0.088 nan 8.210 nan 0.000 0.405 243 D N 0.951 121.348 120.400 -0.004 0.000 2.144 243 D HA -0.126 4.519 4.640 0.008 0.000 0.199 243 D C 2.102 178.405 176.300 0.004 0.000 0.984 243 D CA 1.643 55.643 54.000 -0.000 0.000 0.834 243 D CB -0.394 40.405 40.800 -0.002 0.000 0.955 243 D HN 0.422 nan 8.370 nan 0.000 0.465 244 G N -0.129 108.673 108.800 0.003 0.000 2.848 244 G HA2 -0.129 3.836 3.960 0.008 0.000 0.208 244 G HA3 -0.129 3.836 3.960 0.008 0.000 0.208 244 G C 0.320 175.225 174.900 0.008 0.000 1.152 244 G CA 0.022 45.125 45.100 0.005 0.000 0.789 244 G HN 0.048 nan 8.290 nan 0.000 0.531 245 K N -0.625 119.780 120.400 0.008 0.000 3.619 245 K HA -0.171 4.154 4.320 0.008 0.000 0.275 245 K C 0.366 176.972 176.600 0.010 0.000 0.993 245 K CA 1.033 57.327 56.287 0.012 0.000 0.787 245 K CB -1.881 30.631 32.500 0.020 0.000 1.431 245 K HN 0.818 nan 8.250 nan 0.000 0.451 246 K N 0.940 121.342 120.400 0.004 0.000 2.249 246 K HA 0.192 4.517 4.320 0.008 0.000 0.280 246 K C 0.111 176.710 176.600 -0.001 0.000 1.033 246 K CA -0.398 55.890 56.287 0.001 0.000 0.946 246 K CB 0.653 33.152 32.500 -0.002 0.000 1.005 246 K HN 0.392 nan 8.250 nan 0.000 0.469 247 D N 2.829 123.227 120.400 -0.004 0.000 2.399 247 D HA -0.018 4.627 4.640 0.008 0.000 0.241 247 D C 1.502 177.791 176.300 -0.019 0.000 1.133 247 D CA -0.193 53.799 54.000 -0.013 0.000 0.890 247 D CB 0.667 41.458 40.800 -0.016 0.000 1.201 247 D HN 0.358 nan 8.370 nan 0.000 0.432 248 I N 2.241 122.793 120.570 -0.031 0.000 2.286 248 I HA -0.219 3.956 4.170 0.008 0.000 0.248 248 I C 2.385 178.480 176.117 -0.036 0.000 1.115 248 I CA 0.871 62.153 61.300 -0.030 0.000 1.392 248 I CB -1.059 36.919 38.000 -0.036 0.000 1.065 248 I HN 0.340 nan 8.210 nan 0.000 0.418 249 K N 1.179 121.546 120.400 -0.055 0.000 2.103 249 K HA -0.095 4.230 4.320 0.008 0.000 0.207 249 K C 2.255 178.839 176.600 -0.027 0.000 1.048 249 K CA 1.277 57.531 56.287 -0.056 0.000 0.930 249 K CB -0.601 31.855 32.500 -0.072 0.000 0.716 249 K HN 0.508 nan 8.250 nan 0.000 0.444 250 A N 0.190 122.999 122.820 -0.019 0.000 1.897 250 A HA 0.199 4.523 4.320 0.008 0.000 0.215 250 A C 2.511 180.094 177.584 -0.001 0.000 1.181 250 A CA 1.763 53.797 52.037 -0.007 0.000 0.620 250 A CB -1.007 17.990 19.000 -0.005 0.000 0.821 250 A HN 0.641 nan 8.150 nan 0.000 0.443 251 A N -0.937 121.879 122.820 -0.005 0.000 1.933 251 A HA -0.092 4.233 4.320 0.008 0.000 0.218 251 A C 2.119 179.707 177.584 0.007 0.000 1.175 251 A CA 1.870 53.906 52.037 -0.003 0.000 0.628 251 A CB -0.443 18.553 19.000 -0.007 0.000 0.814 251 A HN 0.406 nan 8.150 nan 0.000 0.444 252 M N -0.496 119.108 119.600 0.008 0.000 2.229 252 M HA 0.024 4.509 4.480 0.008 0.000 0.264 252 M C 2.002 178.325 176.300 0.039 0.000 1.063 252 M CA 0.939 56.252 55.300 0.021 0.000 1.114 252 M CB -1.078 31.521 32.600 -0.001 0.000 1.387 252 M HN 0.351 nan 8.290 nan 0.000 0.420 253 L N -0.560 120.680 121.223 0.028 0.000 2.023 253 L HA -0.104 4.241 4.340 0.008 0.000 0.205 253 L C 2.603 179.507 176.870 0.056 0.000 1.073 253 L CA 1.493 56.356 54.840 0.038 0.000 0.745 253 L CB -1.155 40.918 42.059 0.023 0.000 0.900 253 L HN 0.226 nan 8.230 nan 0.000 0.435 254 A N -0.161 122.685 122.820 0.045 0.000 1.940 254 A HA -0.277 4.048 4.320 0.008 0.000 0.219 254 A C 2.228 179.858 177.584 0.076 0.000 1.176 254 A CA 2.002 54.070 52.037 0.053 0.000 0.631 254 A CB -0.545 18.471 19.000 0.026 0.000 0.814 254 A HN 0.522 nan 8.150 nan 0.000 0.446 255 E N -0.600 119.638 120.200 0.063 0.000 2.031 255 E HA -0.273 4.082 4.350 0.008 0.000 0.193 255 E C 2.272 179.012 176.600 0.233 0.000 0.994 255 E CA 1.439 57.894 56.400 0.091 0.000 0.800 255 E CB -0.124 29.646 29.700 0.118 0.000 0.752 255 E HN 0.420 nan 8.360 nan 0.000 0.447 256 R N 1.484 122.108 120.500 0.208 0.000 2.081 256 R HA -0.133 4.212 4.340 0.008 0.000 0.235 256 R C 2.208 178.629 176.300 0.201 0.000 1.131 256 R CA 2.069 58.303 56.100 0.223 0.000 0.960 256 R CB -0.398 29.980 30.300 0.130 0.000 0.856 256 R HN 0.080 nan 8.270 nan 0.000 0.436 257 K N -1.068 119.419 120.400 0.145 0.000 2.097 257 K HA -0.177 4.148 4.320 0.008 0.000 0.206 257 K C 1.945 178.619 176.600 0.124 0.000 1.049 257 K CA 1.591 57.945 56.287 0.111 0.000 0.933 257 K CB -0.322 32.229 32.500 0.084 0.000 0.717 257 K HN 0.225 nan 8.250 nan 0.000 0.442 258 F N 0.449 120.382 119.950 -0.027 0.000 2.051 258 F HA -0.166 4.366 4.527 0.007 0.000 0.296 258 F C 1.631 177.394 175.800 -0.062 0.000 1.122 258 F CA 1.648 59.584 58.000 -0.107 0.000 1.201 258 F CB -0.362 38.464 39.000 -0.290 0.000 0.978 258 F HN -0.046 nan 8.300 nan 0.000 0.472 259 F N 0.232 120.387 119.950 0.342 0.000 2.171 259 F HA -0.178 4.353 4.527 0.006 0.000 0.300 259 F C 2.223 178.091 175.800 0.114 0.000 1.090 259 F CA 1.028 59.168 58.000 0.234 0.000 1.293 259 F CB -0.650 38.465 39.000 0.192 0.000 1.013 259 F HN -0.038 nan 8.300 nan 0.000 0.486 260 L N -1.094 120.269 121.223 0.234 0.000 2.141 260 L HA -0.190 4.155 4.340 0.008 0.000 0.209 260 L C 2.094 179.002 176.870 0.064 0.000 1.094 260 L CA 1.163 56.081 54.840 0.130 0.000 0.763 260 L CB -0.421 41.698 42.059 0.100 0.000 0.908 260 L HN 0.048 nan 8.230 nan 0.000 0.437 261 S N -3.218 112.489 115.700 0.012 0.000 2.497 261 S HA 0.041 4.516 4.470 0.008 0.000 0.218 261 S C 0.710 175.224 174.600 -0.144 0.000 1.023 261 S CA -0.301 57.860 58.200 -0.064 0.000 0.913 261 S CB -0.043 63.106 63.200 -0.085 0.000 0.800 261 S HN 0.304 nan 8.310 nan 0.000 0.505 262 H N 3.157 122.065 119.070 -0.271 0.000 2.899 262 H HA 0.121 4.682 4.556 0.008 0.000 0.303 262 H C -2.101 173.073 175.328 -0.258 0.000 1.042 262 H CA -1.347 54.463 56.048 -0.397 0.000 1.479 262 H CB 1.270 30.651 29.762 -0.636 0.000 1.493 262 H HN 0.025 nan 8.280 nan 0.000 0.534 263 P HA -0.061 nan 4.420 nan 0.000 0.222 263 P C 0.830 178.114 177.300 -0.027 0.000 1.147 263 P CA 1.208 64.254 63.100 -0.090 0.000 0.790 263 P CB 0.335 31.946 31.700 -0.148 0.000 0.780 264 A N -2.062 120.729 122.820 -0.048 0.000 2.132 264 A HA 0.014 4.339 4.320 0.008 0.000 0.213 264 A C 1.133 178.736 177.584 0.031 0.000 1.154 264 A CA 0.638 52.589 52.037 -0.143 0.000 0.753 264 A CB -0.935 17.845 19.000 -0.366 0.000 0.826 264 A HN 0.254 nan 8.150 nan 0.000 0.469 265 Y N -2.459 117.977 120.300 0.226 0.000 2.527 265 Y HA 0.303 4.856 4.550 0.005 0.000 0.247 265 Y C 2.011 178.002 175.900 0.151 0.000 1.138 265 Y CA -0.631 57.570 58.100 0.169 0.000 1.228 265 Y CB 0.230 38.811 38.460 0.202 0.000 1.252 265 Y HN 0.094 nan 8.280 nan 0.000 0.531 266 R N 1.066 121.751 120.500 0.308 0.000 2.097 266 R HA -0.211 4.134 4.340 0.008 0.000 0.236 266 R C 2.369 178.775 176.300 0.177 0.000 1.135 266 R CA 2.333 58.562 56.100 0.214 0.000 0.934 266 R CB -0.476 29.919 30.300 0.157 0.000 0.846 266 R HN 0.524 nan 8.270 nan 0.000 0.431 267 H N 0.198 119.305 119.070 0.063 0.000 2.457 267 H HA -0.107 4.453 4.556 0.007 0.000 0.297 267 H C 1.506 176.852 175.328 0.030 0.000 1.092 267 H CA 1.595 57.667 56.048 0.039 0.000 1.309 267 H CB -0.375 29.406 29.762 0.031 0.000 1.382 267 H HN 0.501 nan 8.280 nan 0.000 0.535 268 I N -2.840 117.423 120.570 -0.510 0.000 4.009 268 I HA 0.558 4.733 4.170 0.008 0.000 0.331 268 I C 2.077 178.043 176.117 -0.251 0.000 1.462 268 I CA 0.001 61.066 61.300 -0.392 0.000 1.117 268 I CB 0.440 38.142 38.000 -0.495 0.000 1.091 268 I HN 0.090 nan 8.210 nan 0.000 0.410 269 A N 1.387 124.135 122.820 -0.119 0.000 1.948 269 A HA -0.226 4.099 4.320 0.008 0.000 0.220 269 A C 1.918 179.393 177.584 -0.182 0.000 1.177 269 A CA 2.158 54.153 52.037 -0.070 0.000 0.636 269 A CB -0.577 18.479 19.000 0.094 0.000 0.815 269 A HN 0.473 nan 8.150 nan 0.000 0.449 270 D N -1.017 119.283 120.400 -0.166 0.000 2.263 270 D HA -0.074 4.571 4.640 0.008 0.000 0.208 270 D C 1.841 177.897 176.300 -0.406 0.000 0.971 270 D CA 0.731 54.621 54.000 -0.182 0.000 0.867 270 D CB -0.132 40.606 40.800 -0.103 0.000 0.929 270 D HN 0.376 nan 8.370 nan 0.000 0.492 271 R N -0.776 119.392 120.500 -0.554 0.000 2.362 271 R HA 0.155 4.500 4.340 0.008 0.000 0.227 271 R C 0.220 175.975 176.300 -0.908 0.000 0.905 271 R CA -0.006 55.531 56.100 -0.939 0.000 1.067 271 R CB 0.538 30.578 30.300 -0.434 0.000 1.078 271 R HN 0.084 nan 8.270 nan 0.000 0.516 272 M N -0.487 118.688 119.600 -0.709 0.000 2.724 272 M HA 0.454 4.939 4.480 0.008 0.000 0.310 272 M C 0.305 176.232 176.300 -0.621 0.000 1.217 272 M CA -0.421 54.391 55.300 -0.814 0.000 0.894 272 M CB 1.649 33.375 32.600 -1.457 0.000 1.719 272 M HN 0.210 nan 8.290 nan 0.000 0.479 273 G N 0.670 109.140 108.800 -0.551 0.000 2.570 273 G HA2 -0.117 3.848 3.960 0.008 0.000 0.686 273 G HA3 -0.117 3.848 3.960 0.008 0.000 0.686 273 G C 0.078 174.980 174.900 0.002 0.000 1.257 273 G CA -0.284 44.756 45.100 -0.100 0.000 0.846 273 G HN 0.665 nan 8.290 nan 0.000 0.627 274 T N 1.402 115.986 114.554 0.051 0.000 2.857 274 T HA 0.014 4.369 4.350 0.008 0.000 0.266 274 T C -0.144 174.492 174.700 -0.107 0.000 1.048 274 T CA 2.282 64.396 62.100 0.023 0.000 1.139 274 T CB -0.614 68.294 68.868 0.067 0.000 0.874 274 T HN 0.409 nan 8.240 nan 0.000 0.455 275 P HA -0.115 nan 4.420 nan 0.000 0.218 275 P C 1.330 178.564 177.300 -0.109 0.000 1.149 275 P CA 0.969 63.988 63.100 -0.135 0.000 0.817 275 P CB -0.152 31.509 31.700 -0.066 0.000 0.785 276 H N -0.223 118.771 119.070 -0.126 0.000 2.395 276 H HA -0.034 4.527 4.556 0.008 0.000 0.299 276 H C 1.802 177.070 175.328 -0.100 0.000 1.070 276 H CA 0.934 56.915 56.048 -0.111 0.000 1.356 276 H CB -0.434 29.257 29.762 -0.118 0.000 1.401 276 H HN -0.039 nan 8.280 nan 0.000 0.524 277 L N 1.390 122.576 121.223 -0.063 0.000 2.046 277 L HA -0.151 4.194 4.340 0.008 0.000 0.208 277 L C 2.698 179.515 176.870 -0.088 0.000 1.077 277 L CA 1.767 56.584 54.840 -0.037 0.000 0.747 277 L CB -0.788 41.338 42.059 0.112 0.000 0.896 277 L HN 0.248 nan 8.230 nan 0.000 0.432 278 Q N -0.507 119.125 119.800 -0.281 0.000 2.096 278 Q HA -0.285 4.060 4.340 0.008 0.000 0.204 278 Q C 2.346 178.200 176.000 -0.243 0.000 0.982 278 Q CA 2.073 57.592 55.803 -0.474 0.000 0.850 278 Q CB -0.135 28.118 28.738 -0.807 0.000 0.901 278 Q HN 0.523 nan 8.270 nan 0.000 0.422 279 K N -0.589 119.663 120.400 -0.246 0.000 2.148 279 K HA -0.106 4.218 4.320 0.008 0.000 0.204 279 K C 1.795 178.261 176.600 -0.224 0.000 1.050 279 K CA 1.014 57.174 56.287 -0.212 0.000 0.942 279 K CB 0.189 32.562 32.500 -0.211 0.000 0.724 279 K HN 0.095 nan 8.250 nan 0.000 0.446 280 V N 1.316 121.056 119.914 -0.290 0.000 2.446 280 V HA -0.152 3.973 4.120 0.008 0.000 0.244 280 V C 2.065 178.094 176.094 -0.109 0.000 1.039 280 V CA 1.129 63.289 62.300 -0.233 0.000 1.045 280 V CB -0.150 31.496 31.823 -0.295 0.000 0.681 280 V HN 0.310 nan 8.190 nan 0.000 0.459 281 L N 0.242 121.431 121.223 -0.057 0.000 2.265 281 L HA -0.141 4.204 4.340 0.008 0.000 0.215 281 L C 2.167 179.032 176.870 -0.008 0.000 1.117 281 L CA 1.318 56.161 54.840 0.004 0.000 0.782 281 L CB -0.663 41.461 42.059 0.108 0.000 0.914 281 L HN 0.392 nan 8.230 nan 0.000 0.441 282 N N -0.549 118.129 118.700 -0.037 0.000 2.354 282 N HA -0.070 4.675 4.740 0.008 0.000 0.179 282 N C 0.879 176.365 175.510 -0.040 0.000 1.021 282 N CA 0.384 53.411 53.050 -0.038 0.000 0.887 282 N CB 0.222 38.675 38.487 -0.057 0.000 0.974 282 N HN 0.332 nan 8.380 nan 0.000 0.437 283 Q N 0.000 119.769 119.800 -0.051 0.000 2.315 283 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 283 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 283 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481