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 2vbd_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.209 63.200 0.014 0.000 0.593 4 V N 4.575 124.500 119.914 0.019 0.000 2.465 4 V HA 0.585 4.705 4.120 -0.000 0.000 0.279 4 V C 0.433 176.539 176.094 0.020 0.000 1.045 4 V CA -0.354 61.962 62.300 0.027 0.000 0.938 4 V CB 1.325 33.167 31.823 0.032 0.000 0.986 4 V HN 0.623 nan 8.190 nan 0.000 0.467 5 S N 4.263 119.975 115.700 0.021 0.000 2.632 5 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 5 S C -0.196 174.412 174.600 0.014 0.000 1.260 5 S CA -0.760 57.449 58.200 0.015 0.000 1.010 5 S CB 0.918 64.126 63.200 0.013 0.000 0.965 5 S HN 0.686 nan 8.310 nan 0.000 0.534 6 K N 0.962 121.369 120.400 0.011 0.000 2.379 6 K HA 0.374 4.694 4.320 -0.000 0.000 0.284 6 K C 0.208 176.815 176.600 0.011 0.000 1.044 6 K CA -0.324 55.968 56.287 0.010 0.000 0.974 6 K CB 0.266 32.773 32.500 0.011 0.000 0.962 6 K HN 0.804 nan 8.250 nan 0.000 0.474 7 A N 4.233 127.056 122.820 0.006 0.000 2.407 7 A HA 0.054 4.374 4.320 -0.000 0.000 0.248 7 A C -0.147 177.453 177.584 0.026 0.000 1.082 7 A CA -0.317 51.725 52.037 0.008 0.000 0.785 7 A CB 0.042 19.030 19.000 -0.019 0.000 1.020 7 A HN 0.924 nan 8.150 nan 0.000 0.489 8 N N 0.731 119.453 118.700 0.036 0.000 2.406 8 N HA 0.357 5.097 4.740 -0.000 0.000 0.265 8 N C -1.063 174.494 175.510 0.078 0.000 1.203 8 N CA 0.217 53.297 53.050 0.051 0.000 0.945 8 N CB 0.287 38.799 38.487 0.041 0.000 1.165 8 N HN 0.310 nan 8.380 nan 0.000 0.485 9 V N 5.690 125.664 119.914 0.100 0.000 2.327 9 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 9 V C -1.943 174.266 176.094 0.192 0.000 1.019 9 V CA -1.479 60.907 62.300 0.144 0.000 0.814 9 V CB 0.925 32.815 31.823 0.113 0.000 1.040 9 V HN 0.602 nan 8.190 nan 0.000 0.440 10 P HA 0.270 nan 4.420 nan 0.000 0.272 10 P C -0.617 176.837 177.300 0.257 0.000 1.223 10 P CA -0.347 62.851 63.100 0.162 0.000 0.784 10 P CB 1.057 32.806 31.700 0.081 0.000 0.923 11 K N 1.989 122.516 120.400 0.211 0.000 2.234 11 K HA 0.477 4.797 4.320 -0.000 0.000 0.277 11 K C -0.163 176.544 176.600 0.177 0.000 1.038 11 K CA -0.346 56.088 56.287 0.245 0.000 0.888 11 K CB 0.552 33.151 32.500 0.166 0.000 1.091 11 K HN 0.409 nan 8.250 nan 0.000 0.467 12 I N 2.164 122.870 120.570 0.226 0.000 2.378 12 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 12 I C -0.255 175.954 176.117 0.153 0.000 0.992 12 I CA -0.903 60.462 61.300 0.109 0.000 1.154 12 I CB 1.537 39.493 38.000 -0.073 0.000 1.315 12 I HN 0.536 nan 8.210 nan 0.000 0.448 13 D N 6.285 126.744 120.400 0.098 0.000 2.338 13 D HA 0.083 4.723 4.640 -0.000 0.000 0.255 13 D C 0.794 177.161 176.300 0.111 0.000 1.237 13 D CA -0.162 53.905 54.000 0.112 0.000 0.883 13 D CB 1.422 42.268 40.800 0.077 0.000 1.087 13 D HN 0.377 nan 8.370 nan 0.000 0.485 14 V N 1.752 121.770 119.914 0.173 0.000 3.647 14 V HA 0.028 4.148 4.120 -0.000 0.000 0.279 14 V C 1.848 178.061 176.094 0.198 0.000 1.314 14 V CA 0.657 63.050 62.300 0.154 0.000 1.125 14 V CB -0.594 31.349 31.823 0.199 0.000 0.907 14 V HN 0.487 nan 8.190 nan 0.000 0.434 15 S N 1.420 117.268 115.700 0.247 0.000 2.399 15 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 15 S C -0.092 174.672 174.600 0.274 0.000 1.022 15 S CA 1.465 59.871 58.200 0.343 0.000 0.983 15 S CB -1.787 61.534 63.200 0.201 0.000 0.803 15 S HN 0.580 nan 8.310 nan 0.000 0.480 16 P HA 0.096 nan 4.420 nan 0.000 0.226 16 P C 1.086 178.430 177.300 0.074 0.000 1.153 16 P CA 0.616 63.776 63.100 0.101 0.000 0.777 16 P CB -0.209 31.525 31.700 0.056 0.000 0.794 17 L N -2.948 118.284 121.223 0.015 0.000 2.376 17 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 17 L C 1.643 178.402 176.870 -0.186 0.000 1.133 17 L CA 0.931 55.700 54.840 -0.120 0.000 0.816 17 L CB -0.699 41.228 42.059 -0.219 0.000 0.933 17 L HN -0.038 nan 8.230 nan 0.000 0.449 18 F N -0.233 119.754 119.950 0.061 0.000 2.710 18 F HA 0.130 4.659 4.527 0.003 0.000 0.298 18 F C 1.738 177.568 175.800 0.051 0.000 1.137 18 F CA 0.121 58.157 58.000 0.060 0.000 1.444 18 F CB -0.129 38.907 39.000 0.059 0.000 1.111 18 F HN -0.007 nan 8.300 nan 0.000 0.580 19 G N -0.967 107.947 108.800 0.189 0.000 2.990 19 G HA2 0.235 4.195 3.960 -0.000 0.000 0.208 19 G HA3 0.235 4.195 3.960 -0.000 0.000 0.208 19 G C -0.336 174.613 174.900 0.083 0.000 1.334 19 G CA -0.335 44.843 45.100 0.129 0.000 1.024 19 G HN -0.011 nan 8.290 nan 0.000 0.574 20 D N -0.395 120.044 120.400 0.064 0.000 2.563 20 D HA 0.104 4.744 4.640 -0.000 0.000 0.237 20 D C -0.621 175.701 176.300 0.037 0.000 1.282 20 D CA -0.117 53.911 54.000 0.047 0.000 0.816 20 D CB 1.046 41.871 40.800 0.042 0.000 1.066 20 D HN 0.219 nan 8.370 nan 0.000 0.501 21 D N 1.810 122.233 120.400 0.039 0.000 2.393 21 D HA 0.035 4.675 4.640 -0.000 0.000 0.232 21 D C 1.387 177.701 176.300 0.024 0.000 1.192 21 D CA -0.062 53.956 54.000 0.029 0.000 0.882 21 D CB 0.949 41.767 40.800 0.031 0.000 1.038 21 D HN -0.167 nan 8.370 nan 0.000 0.499 22 Q N 2.731 122.542 119.800 0.018 0.000 2.167 22 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 22 Q C 1.746 177.751 176.000 0.009 0.000 0.970 22 Q CA 1.077 56.889 55.803 0.014 0.000 0.855 22 Q CB -0.325 28.419 28.738 0.011 0.000 0.911 22 Q HN 0.608 nan 8.270 nan 0.000 0.438 23 A N 1.257 124.082 122.820 0.008 0.000 1.930 23 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 23 A C 2.342 179.928 177.584 0.004 0.000 1.175 23 A CA 1.675 53.715 52.037 0.005 0.000 0.627 23 A CB -0.556 18.447 19.000 0.005 0.000 0.815 23 A HN 0.349 nan 8.150 nan 0.000 0.443 24 A N -0.124 122.701 122.820 0.009 0.000 1.930 24 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 24 A C 2.057 179.644 177.584 0.005 0.000 1.175 24 A CA 1.718 53.761 52.037 0.010 0.000 0.627 24 A CB -0.364 18.648 19.000 0.019 0.000 0.815 24 A HN 0.524 nan 8.150 nan 0.000 0.443 25 K N -0.773 119.631 120.400 0.007 0.000 2.097 25 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 25 K C 2.000 178.594 176.600 -0.011 0.000 1.049 25 K CA 1.499 57.785 56.287 -0.001 0.000 0.933 25 K CB -0.219 32.285 32.500 0.005 0.000 0.717 25 K HN 0.341 nan 8.250 nan 0.000 0.442 26 M N 0.502 120.098 119.600 -0.007 0.000 2.175 26 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 26 M C 1.901 178.190 176.300 -0.019 0.000 1.063 26 M CA 1.585 56.879 55.300 -0.010 0.000 1.119 26 M CB -0.732 31.864 32.600 -0.006 0.000 1.377 26 M HN 0.110 nan 8.290 nan 0.000 0.415 27 R N -0.417 120.071 120.500 -0.019 0.000 2.120 27 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 27 R C 2.205 178.476 176.300 -0.049 0.000 1.123 27 R CA 1.098 57.182 56.100 -0.027 0.000 0.975 27 R CB -0.490 29.800 30.300 -0.016 0.000 0.866 27 R HN 0.230 nan 8.270 nan 0.000 0.446 28 V N 0.953 120.836 119.914 -0.051 0.000 2.358 28 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 28 V C 2.490 178.501 176.094 -0.138 0.000 1.047 28 V CA 1.837 64.083 62.300 -0.090 0.000 1.035 28 V CB -0.727 31.056 31.823 -0.067 0.000 0.658 28 V HN 0.365 nan 8.190 nan 0.000 0.452 29 A N -0.369 122.395 122.820 -0.093 0.000 1.908 29 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 29 A C 2.277 179.806 177.584 -0.093 0.000 1.181 29 A CA 2.138 54.123 52.037 -0.086 0.000 0.627 29 A CB -0.601 18.388 19.000 -0.019 0.000 0.818 29 A HN 0.509 nan 8.150 nan 0.000 0.445 30 Q N -0.132 119.628 119.800 -0.067 0.000 2.084 30 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 30 Q C 2.114 178.045 176.000 -0.114 0.000 0.978 30 Q CA 2.245 58.015 55.803 -0.055 0.000 0.844 30 Q CB -0.352 28.365 28.738 -0.034 0.000 0.898 30 Q HN 0.825 nan 8.270 nan 0.000 0.426 31 Q N -0.109 119.593 119.800 -0.163 0.000 2.124 31 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 31 Q C 2.297 178.067 176.000 -0.383 0.000 0.977 31 Q CA 1.441 57.106 55.803 -0.229 0.000 0.850 31 Q CB -0.096 28.506 28.738 -0.227 0.000 0.901 31 Q HN 0.429 nan 8.270 nan 0.000 0.429 32 I N 0.744 121.020 120.570 -0.489 0.000 2.226 32 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 32 I C 2.054 177.869 176.117 -0.503 0.000 1.100 32 I CA 1.434 62.315 61.300 -0.698 0.000 1.374 32 I CB -0.269 37.286 38.000 -0.741 0.000 1.057 32 I HN 0.246 nan 8.210 nan 0.000 0.413 33 D N 0.941 121.179 120.400 -0.270 0.000 2.117 33 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 33 D C 2.172 178.359 176.300 -0.188 0.000 0.987 33 D CA 1.518 55.447 54.000 -0.118 0.000 0.829 33 D CB 0.108 40.986 40.800 0.129 0.000 0.961 33 D HN 0.299 nan 8.370 nan 0.000 0.460 34 A N 0.473 123.199 122.820 -0.157 0.000 1.877 34 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 34 A C 2.397 179.891 177.584 -0.150 0.000 1.186 34 A CA 2.086 54.050 52.037 -0.121 0.000 0.620 34 A CB -1.162 17.783 19.000 -0.092 0.000 0.822 34 A HN 0.341 nan 8.150 nan 0.000 0.443 35 A N -0.644 122.057 122.820 -0.198 0.000 1.933 35 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 35 A C 2.388 179.881 177.584 -0.152 0.000 1.175 35 A CA 2.029 53.988 52.037 -0.132 0.000 0.628 35 A CB -0.705 18.214 19.000 -0.135 0.000 0.814 35 A HN 0.451 nan 8.150 nan 0.000 0.444 36 S N -0.594 114.910 115.700 -0.328 0.000 2.428 36 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 36 S C 1.898 176.288 174.600 -0.351 0.000 1.014 36 S CA 1.083 59.002 58.200 -0.470 0.000 0.957 36 S CB -0.167 62.335 63.200 -1.163 0.000 0.784 36 S HN 0.634 nan 8.310 nan 0.000 0.499 37 R N 0.616 120.946 120.500 -0.284 0.000 2.240 37 R HA 0.149 4.489 4.340 -0.000 0.000 0.203 37 R C 1.250 177.492 176.300 -0.097 0.000 1.011 37 R CA 0.649 56.642 56.100 -0.178 0.000 1.007 37 R CB 0.045 30.249 30.300 -0.160 0.000 0.911 37 R HN 0.308 nan 8.270 nan 0.000 0.468 38 D N -0.483 119.868 120.400 -0.081 0.000 2.789 38 D HA -0.055 4.585 4.640 -0.000 0.000 0.258 38 D C 1.580 177.873 176.300 -0.010 0.000 1.215 38 D CA 1.237 55.216 54.000 -0.035 0.000 1.113 38 D CB -0.177 40.609 40.800 -0.023 0.000 0.953 38 D HN -0.047 nan 8.370 nan 0.000 0.252 39 T N -2.876 111.695 114.554 0.029 0.000 3.035 39 T HA 0.216 4.566 4.350 -0.000 0.000 0.268 39 T C 1.560 176.325 174.700 0.109 0.000 1.109 39 T CA 1.231 63.382 62.100 0.086 0.000 1.119 39 T CB -0.306 68.646 68.868 0.140 0.000 0.900 39 T HN 0.675 nan 8.240 nan 0.000 0.503 40 G N 0.363 109.170 108.800 0.011 0.000 2.157 40 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.248 40 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.248 40 G C -0.140 174.558 174.900 -0.337 0.000 0.979 40 G CA -0.004 45.014 45.100 -0.137 0.000 0.650 40 G HN 0.571 nan 8.290 nan 0.000 0.529 41 F N 0.060 119.993 119.950 -0.029 0.000 2.551 41 F HA 0.794 5.320 4.527 -0.001 0.000 0.316 41 F C 0.239 176.064 175.800 0.041 0.000 1.089 41 F CA -1.097 56.849 58.000 -0.090 0.000 0.915 41 F CB 1.740 40.638 39.000 -0.170 0.000 1.186 41 F HN 0.226 nan 8.300 nan 0.000 0.456 42 F N -0.199 119.748 119.950 -0.005 0.000 2.685 42 F HA 0.681 5.207 4.527 -0.000 0.000 0.315 42 F C -2.142 173.609 175.800 -0.081 0.000 1.126 42 F CA -1.814 56.174 58.000 -0.020 0.000 0.950 42 F CB 1.209 40.203 39.000 -0.010 0.000 1.360 42 F HN 0.299 nan 8.300 nan 0.000 0.469 43 Y N 1.499 121.963 120.300 0.274 0.000 2.328 43 Y HA 0.645 5.196 4.550 0.001 0.000 0.337 43 Y C 0.308 176.426 175.900 0.363 0.000 1.008 43 Y CA -0.905 57.306 58.100 0.185 0.000 1.129 43 Y CB 1.815 40.367 38.460 0.153 0.000 1.185 43 Y HN 0.930 nan 8.280 nan 0.000 0.476 44 A N 4.244 127.342 122.820 0.464 0.000 2.354 44 A HA 0.556 4.876 4.320 -0.000 0.000 0.281 44 A C -0.294 177.604 177.584 0.522 0.000 1.174 44 A CA -0.447 51.893 52.037 0.504 0.000 0.828 44 A CB -0.424 18.822 19.000 0.410 0.000 1.099 44 A HN 0.646 nan 8.150 nan 0.000 0.516 45 V N 0.871 121.025 119.914 0.401 0.000 3.019 45 V HA 0.603 4.723 4.120 -0.000 0.000 0.317 45 V C 0.201 176.408 176.094 0.189 0.000 1.094 45 V CA -1.064 61.414 62.300 0.296 0.000 1.000 45 V CB 1.434 33.368 31.823 0.184 0.000 1.060 45 V HN 0.914 nan 8.190 nan 0.000 0.443 46 N N 1.289 119.993 118.700 0.007 0.000 2.738 46 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 46 N C 0.463 176.004 175.510 0.052 0.000 1.047 46 N CA 1.409 54.439 53.050 -0.032 0.000 0.707 46 N CB -1.259 37.255 38.487 0.045 0.000 0.937 46 N HN 1.232 nan 8.380 nan 0.000 0.545 47 H N -2.809 116.398 119.070 0.229 0.000 2.592 47 H HA 0.396 4.952 4.556 -0.000 0.000 0.265 47 H C 1.671 177.084 175.328 0.141 0.000 0.955 47 H CA 0.813 57.044 56.048 0.305 0.000 1.175 47 H CB 0.093 30.063 29.762 0.346 0.000 1.433 47 H HN 0.321 nan 8.280 nan 0.000 0.537 48 G N 0.545 109.329 108.800 -0.028 0.000 2.184 48 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 48 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 48 G C 0.095 175.075 174.900 0.134 0.000 0.975 48 G CA 0.384 45.458 45.100 -0.044 0.000 0.642 48 G HN 0.450 nan 8.290 nan 0.000 0.536 49 I N 0.748 121.596 120.570 0.464 0.000 2.385 49 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 49 I C 0.277 176.613 176.117 0.365 0.000 0.988 49 I CA -0.947 60.594 61.300 0.403 0.000 1.265 49 I CB 1.369 39.645 38.000 0.460 0.000 1.388 49 I HN 0.033 nan 8.210 nan 0.000 0.480 50 N N 5.683 124.526 118.700 0.239 0.000 2.605 50 N HA 0.041 4.781 4.740 -0.000 0.000 0.258 50 N C 0.753 176.340 175.510 0.128 0.000 1.156 50 N CA -0.182 52.970 53.050 0.169 0.000 1.008 50 N CB 0.846 39.414 38.487 0.135 0.000 1.354 50 N HN 0.535 nan 8.380 nan 0.000 0.509 51 V N 1.055 121.026 119.914 0.094 0.000 2.719 51 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 51 V C 2.095 178.037 176.094 -0.252 0.000 1.065 51 V CA 0.967 63.166 62.300 -0.168 0.000 1.086 51 V CB -0.460 31.204 31.823 -0.265 0.000 0.700 51 V HN 0.495 nan 8.190 nan 0.000 0.467 52 Q N 1.335 121.090 119.800 -0.075 0.000 2.119 52 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 52 Q C 2.448 178.403 176.000 -0.074 0.000 0.972 52 Q CA 2.045 57.815 55.803 -0.056 0.000 0.847 52 Q CB -0.187 28.552 28.738 0.001 0.000 0.903 52 Q HN 0.735 nan 8.270 nan 0.000 0.433 53 R N -0.007 120.468 120.500 -0.043 0.000 2.073 53 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 53 R C 2.550 178.773 176.300 -0.128 0.000 1.134 53 R CA 1.304 57.368 56.100 -0.060 0.000 0.952 53 R CB -0.409 29.912 30.300 0.036 0.000 0.850 53 R HN 0.281 nan 8.270 nan 0.000 0.433 54 L N 0.448 121.660 121.223 -0.018 0.000 2.021 54 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 54 L C 2.262 179.023 176.870 -0.181 0.000 1.074 54 L CA 2.434 57.252 54.840 -0.037 0.000 0.760 54 L CB -0.979 40.909 42.059 -0.285 0.000 0.889 54 L HN 0.171 nan 8.230 nan 0.000 0.433 55 S N -1.632 113.920 115.700 -0.247 0.000 2.382 55 S HA -0.246 4.224 4.470 -0.000 0.000 0.228 55 S C 1.981 176.554 174.600 -0.044 0.000 1.027 55 S CA 1.386 59.523 58.200 -0.106 0.000 0.991 55 S CB -0.308 62.864 63.200 -0.047 0.000 0.823 55 S HN 0.700 nan 8.310 nan 0.000 0.469 56 Q N 1.255 121.000 119.800 -0.092 0.000 2.046 56 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 56 Q C 2.006 177.935 176.000 -0.118 0.000 0.975 56 Q CA 1.591 57.344 55.803 -0.083 0.000 0.836 56 Q CB -0.217 28.465 28.738 -0.094 0.000 0.896 56 Q HN 0.253 nan 8.270 nan 0.000 0.428 57 K N -0.455 119.788 120.400 -0.262 0.000 2.097 57 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 57 K C 2.136 178.704 176.600 -0.054 0.000 1.049 57 K CA 1.662 57.758 56.287 -0.319 0.000 0.933 57 K CB -0.637 31.251 32.500 -1.020 0.000 0.717 57 K HN 0.286 nan 8.250 nan 0.000 0.442 58 T N 1.477 116.026 114.554 -0.009 0.000 2.737 58 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 58 T C 1.908 176.651 174.700 0.070 0.000 1.038 58 T CA 1.240 63.390 62.100 0.085 0.000 1.144 58 T CB -0.017 68.916 68.868 0.109 0.000 0.866 58 T HN 0.280 nan 8.240 nan 0.000 0.434 59 K N 1.120 121.580 120.400 0.100 0.000 2.059 59 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 59 K C 2.179 178.823 176.600 0.073 0.000 1.050 59 K CA 1.851 58.209 56.287 0.119 0.000 0.927 59 K CB -0.104 32.441 32.500 0.076 0.000 0.714 59 K HN 0.420 nan 8.250 nan 0.000 0.447 60 E N -0.449 119.773 120.200 0.036 0.000 2.077 60 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 60 E C 1.862 178.480 176.600 0.029 0.000 0.989 60 E CA 1.395 57.805 56.400 0.017 0.000 0.800 60 E CB -0.240 29.461 29.700 0.002 0.000 0.746 60 E HN 0.335 nan 8.360 nan 0.000 0.452 61 F N 1.227 121.084 119.950 -0.156 0.000 2.069 61 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 61 F C 2.050 177.756 175.800 -0.156 0.000 1.113 61 F CA 2.077 59.892 58.000 -0.308 0.000 1.214 61 F CB -0.490 38.047 39.000 -0.770 0.000 0.978 61 F HN 0.044 nan 8.300 nan 0.000 0.474 62 H N -1.240 117.718 119.070 -0.188 0.000 2.387 62 H HA -0.151 4.405 4.556 0.000 0.000 0.299 62 H C 1.943 177.141 175.328 -0.216 0.000 1.090 62 H CA 1.430 57.318 56.048 -0.266 0.000 1.332 62 H CB 0.009 29.768 29.762 -0.005 0.000 1.386 62 H HN 0.204 nan 8.280 nan 0.000 0.516 63 M N -0.151 119.446 119.600 -0.005 0.000 2.506 63 M HA -0.013 4.467 4.480 -0.000 0.000 0.260 63 M C 2.040 178.291 176.300 -0.082 0.000 1.104 63 M CA 0.769 56.053 55.300 -0.028 0.000 1.112 63 M CB -0.273 32.329 32.600 0.004 0.000 1.401 63 M HN 0.243 nan 8.290 nan 0.000 0.473 64 S N -1.048 114.582 115.700 -0.118 0.000 2.505 64 S HA 0.215 4.685 4.470 -0.000 0.000 0.216 64 S C 0.766 175.288 174.600 -0.131 0.000 1.018 64 S CA -0.530 57.588 58.200 -0.136 0.000 0.911 64 S CB -0.050 63.045 63.200 -0.175 0.000 0.818 64 S HN 0.368 nan 8.310 nan 0.000 0.497 65 I N 4.067 124.535 120.570 -0.169 0.000 2.710 65 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 65 I C 0.427 176.411 176.117 -0.220 0.000 1.181 65 I CA 0.420 61.584 61.300 -0.228 0.000 1.430 65 I CB 0.968 38.587 38.000 -0.635 0.000 1.367 65 I HN 0.427 nan 8.210 nan 0.000 0.577 66 T N 3.984 118.434 114.554 -0.173 0.000 2.952 66 T HA 0.490 4.840 4.350 -0.000 0.000 0.286 66 T C -1.897 172.683 174.700 -0.201 0.000 1.024 66 T CA -1.734 60.278 62.100 -0.146 0.000 1.029 66 T CB 1.458 70.281 68.868 -0.075 0.000 1.094 66 T HN 0.354 nan 8.240 nan 0.000 0.515 67 P HA -0.158 nan 4.420 nan 0.000 0.216 67 P C 1.443 178.670 177.300 -0.121 0.000 1.153 67 P CA 1.223 64.205 63.100 -0.197 0.000 0.858 67 P CB 0.099 31.750 31.700 -0.080 0.000 0.789 68 E N 0.206 120.413 120.200 0.012 0.000 2.058 68 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 68 E C 1.839 178.483 176.600 0.074 0.000 0.997 68 E CA 1.309 57.778 56.400 0.115 0.000 0.801 68 E CB -0.292 29.456 29.700 0.080 0.000 0.746 68 E HN 0.282 nan 8.360 nan 0.000 0.450 69 E N 0.189 120.373 120.200 -0.027 0.000 2.153 69 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 69 E C 2.127 178.653 176.600 -0.123 0.000 0.988 69 E CA 1.030 57.403 56.400 -0.044 0.000 0.811 69 E CB 0.080 29.734 29.700 -0.077 0.000 0.746 69 E HN 0.219 nan 8.360 nan 0.000 0.466 70 K N -0.084 120.121 120.400 -0.324 0.000 2.057 70 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 70 K C 1.852 178.336 176.600 -0.193 0.000 1.050 70 K CA 1.371 57.339 56.287 -0.531 0.000 0.935 70 K CB -0.182 31.826 32.500 -0.821 0.000 0.715 70 K HN 0.226 nan 8.250 nan 0.000 0.439 71 W N 1.902 123.185 121.300 -0.029 0.000 2.358 71 W HA -0.173 4.487 4.660 0.001 0.000 0.303 71 W C 1.749 178.351 176.519 0.138 0.000 1.208 71 W CA 0.382 57.751 57.345 0.041 0.000 1.274 71 W CB -0.195 29.271 29.460 0.011 0.000 1.138 71 W HN 0.091 nan 8.180 nan 0.000 0.515 72 D N -0.046 120.569 120.400 0.358 0.000 2.218 72 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 72 D C 1.845 178.355 176.300 0.349 0.000 0.976 72 D CA 1.242 55.445 54.000 0.339 0.000 0.853 72 D CB -0.381 40.543 40.800 0.207 0.000 0.939 72 D HN 0.215 nan 8.370 nan 0.000 0.481 73 L N -0.218 121.181 121.223 0.293 0.000 2.693 73 L HA 0.318 4.658 4.340 -0.000 0.000 0.235 73 L C 0.728 177.825 176.870 0.378 0.000 1.127 73 L CA -0.377 54.635 54.840 0.286 0.000 0.914 73 L CB 0.243 42.488 42.059 0.310 0.000 1.193 73 L HN -0.150 nan 8.230 nan 0.000 0.502 74 A N 1.550 124.641 122.820 0.452 0.000 2.462 74 A HA 0.295 4.615 4.320 -0.000 0.000 0.243 74 A C 0.540 178.379 177.584 0.424 0.000 1.076 74 A CA -0.407 51.880 52.037 0.415 0.000 0.773 74 A CB -0.120 19.114 19.000 0.390 0.000 1.010 74 A HN 0.340 nan 8.150 nan 0.000 0.493 75 I N -0.129 120.597 120.570 0.259 0.000 3.246 75 I HA 0.183 4.353 4.170 -0.000 0.000 0.280 75 I C 1.460 177.675 176.117 0.163 0.000 1.239 75 I CA -0.299 61.081 61.300 0.133 0.000 1.336 75 I CB 0.388 38.299 38.000 -0.149 0.000 1.383 75 I HN 0.892 nan 8.210 nan 0.000 0.617 76 R N 2.752 123.300 120.500 0.080 0.000 2.105 76 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 76 R C 2.054 178.339 176.300 -0.025 0.000 1.135 76 R CA 1.829 57.958 56.100 0.048 0.000 0.967 76 R CB -0.530 29.782 30.300 0.019 0.000 0.861 76 R HN 0.928 nan 8.270 nan 0.000 0.442 77 A N -0.475 122.272 122.820 -0.121 0.000 2.076 77 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 77 A C 1.301 178.634 177.584 -0.418 0.000 1.160 77 A CA 1.181 53.037 52.037 -0.301 0.000 0.653 77 A CB -0.398 18.322 19.000 -0.468 0.000 0.801 77 A HN 0.563 nan 8.150 nan 0.000 0.455 78 Y N -2.160 118.156 120.300 0.027 0.000 2.498 78 Y HA 0.253 4.803 4.550 0.001 0.000 0.259 78 Y C 0.758 176.775 175.900 0.196 0.000 1.086 78 Y CA 0.122 58.306 58.100 0.139 0.000 1.287 78 Y CB 0.600 39.154 38.460 0.157 0.000 1.146 78 Y HN 0.298 nan 8.280 nan 0.000 0.523 79 N N 0.720 119.548 118.700 0.214 0.000 2.581 79 N HA 0.097 4.837 4.740 -0.000 0.000 0.279 79 N C 0.042 175.520 175.510 -0.054 0.000 1.124 79 N CA -0.332 52.740 53.050 0.038 0.000 0.833 79 N CB 0.949 39.387 38.487 -0.082 0.000 1.338 79 N HN 0.003 nan 8.380 nan 0.000 0.533 80 K N 2.009 122.376 120.400 -0.055 0.000 2.515 80 K HA -0.000 4.320 4.320 -0.000 0.000 0.196 80 K C 0.737 177.313 176.600 -0.039 0.000 1.038 80 K CA 1.197 57.460 56.287 -0.040 0.000 0.967 80 K CB -0.060 32.417 32.500 -0.039 0.000 0.780 80 K HN 0.551 nan 8.250 nan 0.000 0.483 81 E N 0.461 120.601 120.200 -0.100 0.000 2.268 81 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 81 E C 0.198 176.883 176.600 0.141 0.000 0.995 81 E CA 0.738 57.119 56.400 -0.032 0.000 0.836 81 E CB -0.222 29.426 29.700 -0.087 0.000 0.763 81 E HN 0.658 nan 8.360 nan 0.000 0.491 82 H N 0.707 119.807 119.070 0.051 0.000 2.498 82 H HA 0.153 4.709 4.556 0.000 0.000 0.239 82 H C 0.932 176.281 175.328 0.035 0.000 1.586 82 H CA -0.724 55.357 56.048 0.055 0.000 1.164 82 H CB 0.445 30.257 29.762 0.084 0.000 1.597 82 H HN 0.025 nan 8.280 nan 0.000 0.516 83 Q N 0.493 120.372 119.800 0.131 0.000 2.197 83 Q HA -0.148 4.192 4.340 -0.000 0.000 0.207 83 Q C 0.850 176.882 176.000 0.052 0.000 0.984 83 Q CA 1.172 57.016 55.803 0.068 0.000 0.869 83 Q CB 0.143 28.908 28.738 0.045 0.000 0.906 83 Q HN 0.673 nan 8.270 nan 0.000 0.426 84 D N 0.468 120.901 120.400 0.055 0.000 2.363 84 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 84 D C 0.122 176.442 176.300 0.032 0.000 0.994 84 D CA 0.417 54.436 54.000 0.033 0.000 0.890 84 D CB 0.130 40.944 40.800 0.024 0.000 0.906 84 D HN 0.331 nan 8.370 nan 0.000 0.530 85 Q N 0.902 120.734 119.800 0.053 0.000 2.681 85 Q HA 0.186 4.526 4.340 -0.000 0.000 0.222 85 Q C 0.907 176.924 176.000 0.028 0.000 1.258 85 Q CA -0.277 55.554 55.803 0.046 0.000 1.014 85 Q CB 1.421 30.205 28.738 0.076 0.000 1.384 85 Q HN -0.022 nan 8.270 nan 0.000 0.570 86 V N 1.232 121.155 119.914 0.014 0.000 2.500 86 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 86 V C 1.824 177.920 176.094 0.002 0.000 1.039 86 V CA 1.503 63.801 62.300 -0.004 0.000 1.053 86 V CB 0.001 31.823 31.823 -0.001 0.000 0.695 86 V HN 0.559 nan 8.190 nan 0.000 0.463 87 R N -0.170 120.353 120.500 0.037 0.000 2.140 87 R HA 0.426 4.766 4.340 -0.000 0.000 0.200 87 R C 0.899 177.284 176.300 0.141 0.000 1.069 87 R CA 0.684 56.841 56.100 0.095 0.000 1.088 87 R CB 0.101 30.439 30.300 0.063 0.000 1.012 87 R HN 0.405 nan 8.270 nan 0.000 0.500 88 A N 0.874 123.726 122.820 0.053 0.000 2.301 88 A HA 0.662 4.982 4.320 -0.000 0.000 0.312 88 A C 0.179 177.746 177.584 -0.027 0.000 1.182 88 A CA 0.259 52.274 52.037 -0.038 0.000 0.826 88 A CB 0.915 19.861 19.000 -0.090 0.000 1.134 88 A HN 0.439 nan 8.150 nan 0.000 0.501 89 G N -0.165 108.560 108.800 -0.124 0.000 2.280 89 G HA2 0.168 4.128 3.960 -0.000 0.000 0.277 89 G HA3 0.168 4.128 3.960 -0.000 0.000 0.277 89 G C -1.178 173.911 174.900 0.315 0.000 1.288 89 G CA -0.551 44.590 45.100 0.069 0.000 1.075 89 G HN 1.121 nan 8.290 nan 0.000 0.480 90 Y N 0.459 120.975 120.300 0.360 0.000 2.313 90 Y HA 0.667 5.217 4.550 -0.001 0.000 0.332 90 Y C -0.494 175.560 175.900 0.257 0.000 1.071 90 Y CA -0.293 58.044 58.100 0.395 0.000 1.169 90 Y CB 1.077 39.701 38.460 0.273 0.000 1.192 90 Y HN 0.442 nan 8.280 nan 0.000 0.487 91 Y N 6.188 126.311 120.300 -0.294 0.000 2.417 91 Y HA 0.329 4.879 4.550 0.000 0.000 0.336 91 Y C -0.767 174.825 175.900 -0.512 0.000 0.961 91 Y CA -1.301 56.633 58.100 -0.278 0.000 1.215 91 Y CB 0.254 38.643 38.460 -0.117 0.000 1.120 91 Y HN 0.432 nan 8.280 nan 0.000 0.499 92 L N 2.493 123.201 121.223 -0.860 0.000 2.436 92 L HA 0.326 4.666 4.340 -0.000 0.000 0.265 92 L C 0.823 177.474 176.870 -0.365 0.000 1.168 92 L CA 0.009 54.517 54.840 -0.554 0.000 0.815 92 L CB 0.658 42.241 42.059 -0.793 0.000 1.109 92 L HN 0.664 nan 8.230 nan 0.000 0.462 93 S N 2.067 117.663 115.700 -0.174 0.000 2.624 93 S HA 0.637 5.107 4.470 -0.000 0.000 0.263 93 S C -0.155 174.409 174.600 -0.059 0.000 1.287 93 S CA -0.661 57.485 58.200 -0.089 0.000 0.990 93 S CB 0.604 63.753 63.200 -0.084 0.000 0.950 93 S HN 0.391 nan 8.310 nan 0.000 0.561 94 I N 1.275 121.844 120.570 -0.001 0.000 2.464 94 I HA 0.331 4.501 4.170 -0.000 0.000 0.277 94 I C -2.706 173.405 176.117 -0.009 0.000 1.040 94 I CA -2.447 58.864 61.300 0.019 0.000 1.153 94 I CB 1.239 39.282 38.000 0.071 0.000 1.274 94 I HN 0.367 nan 8.210 nan 0.000 0.469 95 P HA 0.001 nan 4.420 nan 0.000 0.263 95 P C 1.109 178.389 177.300 -0.034 0.000 1.175 95 P CA 1.012 64.083 63.100 -0.049 0.000 0.761 95 P CB 0.641 32.315 31.700 -0.043 0.000 0.794 96 G N 2.320 111.087 108.800 -0.055 0.000 2.253 96 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.251 96 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.251 96 G C 0.947 175.833 174.900 -0.023 0.000 0.998 96 G CA 0.467 45.544 45.100 -0.038 0.000 0.621 96 G HN 0.540 nan 8.290 nan 0.000 0.524 97 K N -0.772 119.621 120.400 -0.012 0.000 2.665 97 K HA 0.226 4.546 4.320 -0.000 0.000 0.197 97 K C 0.644 177.265 176.600 0.035 0.000 1.463 97 K CA 0.655 56.950 56.287 0.014 0.000 1.107 97 K CB 0.958 33.475 32.500 0.027 0.000 1.584 97 K HN 0.381 nan 8.250 nan 0.000 0.558 98 K N 1.034 121.455 120.400 0.035 0.000 2.640 98 K HA 0.480 4.800 4.320 -0.000 0.000 0.245 98 K C 0.040 176.655 176.600 0.025 0.000 0.962 98 K CA -0.067 56.257 56.287 0.062 0.000 0.896 98 K CB 1.684 34.237 32.500 0.088 0.000 1.147 98 K HN -0.030 nan 8.250 nan 0.000 0.445 99 A N 3.977 126.823 122.820 0.044 0.000 1.898 99 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 99 A C 0.726 178.284 177.584 -0.044 0.000 1.183 99 A CA 0.628 52.654 52.037 -0.019 0.000 0.622 99 A CB -0.027 18.995 19.000 0.037 0.000 0.824 99 A HN 0.465 nan 8.150 nan 0.000 0.444 100 V N 1.540 121.420 119.914 -0.057 0.000 2.843 100 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 100 V C -0.127 175.851 176.094 -0.193 0.000 1.065 100 V CA 0.163 62.312 62.300 -0.252 0.000 1.116 100 V CB 0.832 32.375 31.823 -0.467 0.000 0.968 100 V HN 0.729 nan 8.190 nan 0.000 0.487 101 E N 4.614 124.661 120.200 -0.256 0.000 2.429 101 E HA 0.810 5.160 4.350 -0.000 0.000 0.276 101 E C -1.301 175.117 176.600 -0.304 0.000 0.953 101 E CA -0.771 55.493 56.400 -0.227 0.000 0.787 101 E CB 2.285 31.909 29.700 -0.125 0.000 1.307 101 E HN 0.794 nan 8.360 nan 0.000 0.458 102 S N 0.405 115.865 115.700 -0.400 0.000 2.587 102 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 102 S C -1.689 172.666 174.600 -0.408 0.000 1.154 102 S CA -1.020 57.001 58.200 -0.298 0.000 0.824 102 S CB 1.207 64.225 63.200 -0.303 0.000 1.118 102 S HN 0.573 nan 8.310 nan 0.000 0.462 103 F N 1.332 121.189 119.950 -0.154 0.000 2.518 103 F HA 0.725 5.253 4.527 0.000 0.000 0.323 103 F C -0.470 175.373 175.800 0.071 0.000 1.129 103 F CA -0.818 57.199 58.000 0.028 0.000 0.920 103 F CB 1.541 40.759 39.000 0.363 0.000 1.160 103 F HN 1.069 nan 8.300 nan 0.000 0.440 104 C N 8.345 127.328 119.300 -0.530 0.000 2.379 104 C HA 0.831 5.291 4.460 -0.000 0.000 0.323 104 C C -1.201 173.465 174.990 -0.540 0.000 1.262 104 C CA -0.456 58.323 59.018 -0.397 0.000 1.581 104 C CB -0.396 27.200 27.740 -0.240 0.000 2.221 104 C HN 0.860 nan 8.230 nan 0.000 0.497 105 Y N 4.225 124.271 120.300 -0.423 0.000 2.576 105 Y HA 0.847 5.397 4.550 -0.000 0.000 0.346 105 Y C -1.056 174.813 175.900 -0.051 0.000 1.018 105 Y CA -1.364 56.528 58.100 -0.347 0.000 1.050 105 Y CB 0.712 38.909 38.460 -0.438 0.000 1.280 105 Y HN 0.596 nan 8.280 nan 0.000 0.474 106 L N 0.945 122.193 121.223 0.042 0.000 2.391 106 L HA 0.411 4.751 4.340 -0.000 0.000 0.266 106 L C -0.036 176.610 176.870 -0.373 0.000 1.035 106 L CA -1.588 53.244 54.840 -0.014 0.000 0.877 106 L CB 0.717 42.820 42.059 0.072 0.000 1.504 106 L HN 0.722 nan 8.230 nan 0.000 0.503 107 N N 1.605 119.895 118.700 -0.684 0.000 2.256 107 N HA -0.064 4.676 4.740 -0.000 0.000 0.277 107 N C -1.918 173.137 175.510 -0.757 0.000 1.362 107 N CA -0.657 51.704 53.050 -1.148 0.000 0.861 107 N CB 0.860 38.503 38.487 -1.405 0.000 1.136 107 N HN 0.252 nan 8.380 nan 0.000 0.492 108 P HA -0.066 nan 4.420 nan 0.000 0.223 108 P C 0.486 177.793 177.300 0.012 0.000 1.144 108 P CA 0.902 63.916 63.100 -0.142 0.000 0.783 108 P CB 0.280 31.951 31.700 -0.048 0.000 0.771 109 N N -1.205 117.497 118.700 0.003 0.000 2.550 109 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 109 N C -0.012 175.662 175.510 0.273 0.000 1.110 109 N CA 0.507 53.641 53.050 0.139 0.000 0.912 109 N CB -0.380 38.214 38.487 0.179 0.000 0.968 109 N HN 0.119 nan 8.380 nan 0.000 0.448 110 F N 1.984 121.936 119.950 0.003 0.000 2.619 110 F HA 0.134 4.662 4.527 0.001 0.000 0.350 110 F C 1.265 177.081 175.800 0.027 0.000 1.259 110 F CA -0.989 56.953 58.000 -0.097 0.000 1.204 110 F CB -1.246 37.678 39.000 -0.126 0.000 1.556 110 F HN -0.217 nan 8.300 nan 0.000 0.650 111 T N -0.677 114.048 114.554 0.285 0.000 2.936 111 T HA 0.379 4.729 4.350 -0.000 0.000 0.282 111 T C -1.807 172.993 174.700 0.165 0.000 1.003 111 T CA -2.182 60.037 62.100 0.199 0.000 1.005 111 T CB 1.961 70.931 68.868 0.170 0.000 1.097 111 T HN -0.007 nan 8.240 nan 0.000 0.532 112 P HA -0.097 nan 4.420 nan 0.000 0.218 112 P C 0.865 178.213 177.300 0.079 0.000 1.146 112 P CA 1.119 64.270 63.100 0.085 0.000 0.813 112 P CB -0.087 31.654 31.700 0.068 0.000 0.778 113 D N -3.602 116.851 120.400 0.088 0.000 2.349 113 D HA -0.108 4.532 4.640 -0.000 0.000 0.215 113 D C 0.755 177.102 176.300 0.078 0.000 1.016 113 D CA 0.134 54.172 54.000 0.064 0.000 0.870 113 D CB -1.353 39.473 40.800 0.042 0.000 0.917 113 D HN 0.222 nan 8.370 nan 0.000 0.524 114 H N 1.711 120.801 119.070 0.033 0.000 2.964 114 H HA 0.026 4.582 4.556 -0.000 0.000 0.328 114 H C -1.469 173.838 175.328 -0.036 0.000 1.030 114 H CA -0.984 55.083 56.048 0.031 0.000 1.445 114 H CB 1.493 31.314 29.762 0.097 0.000 1.449 114 H HN -0.140 nan 8.280 nan 0.000 0.581 115 P HA -0.150 nan 4.420 nan 0.000 0.217 115 P C 1.364 178.642 177.300 -0.037 0.000 1.148 115 P CA 1.165 64.210 63.100 -0.092 0.000 0.828 115 P CB 0.334 31.936 31.700 -0.163 0.000 0.783 116 R N -1.022 119.535 120.500 0.095 0.000 2.153 116 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 116 R C 2.108 178.216 176.300 -0.320 0.000 1.072 116 R CA 0.688 56.609 56.100 -0.300 0.000 0.990 116 R CB -0.947 28.849 30.300 -0.841 0.000 0.889 116 R HN 0.267 nan 8.270 nan 0.000 0.452 117 I N 1.154 121.643 120.570 -0.134 0.000 2.333 117 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 117 I C 2.305 178.384 176.117 -0.063 0.000 1.106 117 I CA 1.022 62.256 61.300 -0.110 0.000 1.411 117 I CB -0.915 37.070 38.000 -0.026 0.000 1.082 117 I HN 0.092 nan 8.210 nan 0.000 0.420 118 Q N 0.853 120.634 119.800 -0.032 0.000 2.112 118 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 118 Q C 2.259 178.225 176.000 -0.058 0.000 0.987 118 Q CA 1.954 57.737 55.803 -0.033 0.000 0.858 118 Q CB -0.422 28.302 28.738 -0.024 0.000 0.905 118 Q HN 0.527 nan 8.270 nan 0.000 0.420 119 A N 0.601 123.366 122.820 -0.092 0.000 2.209 119 A HA -0.073 4.247 4.320 -0.000 0.000 0.212 119 A C 0.530 178.047 177.584 -0.113 0.000 1.158 119 A CA 0.438 52.413 52.037 -0.104 0.000 0.742 119 A CB -0.165 18.754 19.000 -0.136 0.000 0.790 119 A HN 0.403 nan 8.150 nan 0.000 0.472 120 K N 0.227 120.556 120.400 -0.119 0.000 3.096 120 K HA -0.122 4.198 4.320 -0.000 0.000 0.266 120 K C -0.649 175.871 176.600 -0.134 0.000 1.043 120 K CA 0.810 57.035 56.287 -0.104 0.000 0.758 120 K CB -2.457 30.008 32.500 -0.059 0.000 1.260 120 K HN 0.518 nan 8.250 nan 0.000 0.481 121 T N 2.206 116.616 114.554 -0.240 0.000 2.888 121 T HA 0.180 4.530 4.350 -0.000 0.000 0.301 121 T C -2.108 172.516 174.700 -0.126 0.000 1.001 121 T CA -0.999 60.914 62.100 -0.311 0.000 1.147 121 T CB 0.689 69.147 68.868 -0.683 0.000 0.931 121 T HN 0.009 nan 8.240 nan 0.000 0.541 122 P HA 0.041 nan 4.420 nan 0.000 0.266 122 P C 1.019 178.382 177.300 0.104 0.000 1.193 122 P CA 0.682 63.809 63.100 0.045 0.000 0.770 122 P CB 0.209 31.975 31.700 0.111 0.000 0.836 123 T N -1.542 113.038 114.554 0.044 0.000 7.776 123 T HA -0.258 4.092 4.350 -0.000 0.000 0.302 123 T C 0.109 174.712 174.700 -0.163 0.000 2.093 123 T CA 0.970 63.056 62.100 -0.024 0.000 3.360 123 T CB -2.896 65.982 68.868 0.016 0.000 1.793 123 T HN 0.603 nan 8.240 nan 0.000 1.076 124 H N 2.391 121.355 119.070 -0.177 0.000 2.562 124 H HA 0.816 5.372 4.556 -0.000 0.000 0.314 124 H C 0.344 175.535 175.328 -0.227 0.000 1.079 124 H CA -0.126 55.673 56.048 -0.415 0.000 1.349 124 H CB 0.961 30.272 29.762 -0.753 0.000 1.432 124 H HN 0.639 nan 8.280 nan 0.000 0.479 125 E N 1.263 121.473 120.200 0.017 0.000 2.413 125 E HA 0.349 4.699 4.350 -0.000 0.000 0.277 125 E C -1.052 175.630 176.600 0.136 0.000 0.958 125 E CA -1.037 55.396 56.400 0.055 0.000 0.779 125 E CB 2.630 32.361 29.700 0.051 0.000 1.278 125 E HN 0.199 nan 8.360 nan 0.000 0.456 126 V N 2.702 122.672 119.914 0.093 0.000 2.488 126 V HA 0.104 4.224 4.120 -0.000 0.000 0.277 126 V C 0.207 176.341 176.094 0.066 0.000 1.046 126 V CA -0.774 61.596 62.300 0.118 0.000 0.986 126 V CB 0.446 32.329 31.823 0.100 0.000 0.989 126 V HN 0.565 nan 8.190 nan 0.000 0.475 127 N N 2.767 121.504 118.700 0.061 0.000 2.395 127 N HA 0.163 4.903 4.740 -0.000 0.000 0.246 127 N C -0.205 175.201 175.510 -0.174 0.000 1.246 127 N CA -0.045 52.931 53.050 -0.123 0.000 0.879 127 N CB 1.346 39.732 38.487 -0.168 0.000 1.098 127 N HN 0.654 nan 8.380 nan 0.000 0.444 128 V N -0.972 118.761 119.914 -0.301 0.000 2.547 128 V HA 0.740 4.860 4.120 -0.000 0.000 0.299 128 V C -0.830 175.115 176.094 -0.249 0.000 1.040 128 V CA -0.886 61.329 62.300 -0.142 0.000 0.913 128 V CB 0.866 32.683 31.823 -0.011 0.000 0.992 128 V HN 0.558 nan 8.190 nan 0.000 0.449 129 W N 2.831 124.267 121.300 0.228 0.000 2.950 129 W HA 0.747 5.408 4.660 0.002 0.000 0.340 129 W C -2.200 174.397 176.519 0.129 0.000 1.139 129 W CA -1.702 55.762 57.345 0.199 0.000 1.188 129 W CB 1.567 31.096 29.460 0.115 0.000 1.426 129 W HN 0.494 nan 8.180 nan 0.000 0.531 130 P HA 0.031 nan 4.420 nan 0.000 0.275 130 P C -0.586 176.852 177.300 0.231 0.000 1.266 130 P CA -0.194 63.007 63.100 0.169 0.000 0.793 130 P CB 0.663 32.300 31.700 -0.104 0.000 1.074 131 D N -0.561 119.968 120.400 0.216 0.000 2.425 131 D HA -0.041 4.599 4.640 -0.000 0.000 0.247 131 D C 1.159 177.581 176.300 0.204 0.000 1.147 131 D CA 0.083 54.195 54.000 0.186 0.000 0.879 131 D CB 0.616 41.506 40.800 0.149 0.000 1.179 131 D HN 0.299 nan 8.370 nan 0.000 0.456 132 E N 1.902 122.189 120.200 0.146 0.000 2.118 132 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 132 E C 1.637 178.297 176.600 0.100 0.000 0.992 132 E CA 2.227 58.700 56.400 0.120 0.000 0.804 132 E CB -0.280 29.459 29.700 0.065 0.000 0.741 132 E HN 0.644 nan 8.360 nan 0.000 0.458 133 T N -1.827 112.772 114.554 0.075 0.000 2.995 133 T HA -0.002 4.348 4.350 -0.000 0.000 0.269 133 T C 1.559 176.268 174.700 0.016 0.000 1.091 133 T CA 0.725 62.848 62.100 0.038 0.000 1.128 133 T CB -0.075 68.811 68.868 0.029 0.000 0.891 133 T HN 0.049 nan 8.240 nan 0.000 0.492 134 K N 0.482 120.905 120.400 0.038 0.000 2.314 134 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 134 K C 0.378 176.783 176.600 -0.324 0.000 1.045 134 K CA 0.598 56.833 56.287 -0.087 0.000 0.988 134 K CB 0.207 32.705 32.500 -0.004 0.000 0.783 134 K HN 0.562 nan 8.250 nan 0.000 0.484 135 H N 0.844 119.940 119.070 0.043 0.000 2.439 135 H HA 0.221 4.776 4.556 -0.000 0.000 0.228 135 H C -2.592 172.796 175.328 0.100 0.000 1.423 135 H CA -1.933 54.154 56.048 0.065 0.000 1.386 135 H CB 0.933 30.750 29.762 0.091 0.000 1.641 135 H HN -0.013 nan 8.280 nan 0.000 0.508 136 P HA 0.055 nan 4.420 nan 0.000 0.268 136 P C 1.273 178.635 177.300 0.103 0.000 1.204 136 P CA 1.074 64.225 63.100 0.084 0.000 0.768 136 P CB 0.984 32.705 31.700 0.034 0.000 0.842 137 G N 2.606 111.455 108.800 0.081 0.000 2.253 137 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.251 137 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.251 137 G C 0.733 175.695 174.900 0.104 0.000 0.998 137 G CA 0.308 45.450 45.100 0.071 0.000 0.621 137 G HN 0.490 nan 8.290 nan 0.000 0.524 138 F N 1.548 121.500 119.950 0.003 0.000 2.075 138 F HA -0.018 4.508 4.527 -0.002 0.000 0.297 138 F C 2.699 178.411 175.800 -0.147 0.000 1.113 138 F CA 2.753 60.745 58.000 -0.013 0.000 1.218 138 F CB -0.390 38.616 39.000 0.010 0.000 0.984 138 F HN 0.374 nan 8.300 nan 0.000 0.472 139 Q N 0.070 119.566 119.800 -0.507 0.000 2.084 139 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 139 Q C 1.786 177.273 176.000 -0.855 0.000 0.978 139 Q CA 2.138 57.260 55.803 -1.135 0.000 0.844 139 Q CB -0.330 27.730 28.738 -1.129 0.000 0.898 139 Q HN 0.422 nan 8.270 nan 0.000 0.426 140 D N -0.105 120.033 120.400 -0.437 0.000 2.144 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 140 D C 1.633 177.815 176.300 -0.197 0.000 0.978 140 D CA 0.811 54.647 54.000 -0.272 0.000 0.833 140 D CB -0.361 40.358 40.800 -0.133 0.000 0.961 140 D HN 0.281 nan 8.370 nan 0.000 0.470 141 F N 2.051 121.853 119.950 -0.248 0.000 2.102 141 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 141 F C 2.262 177.961 175.800 -0.169 0.000 1.105 141 F CA 1.628 59.533 58.000 -0.159 0.000 1.239 141 F CB -0.236 38.695 39.000 -0.115 0.000 0.991 141 F HN -0.070 nan 8.300 nan 0.000 0.474 142 A N -0.029 122.531 122.820 -0.434 0.000 1.902 142 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 142 A C 2.134 179.572 177.584 -0.244 0.000 1.181 142 A CA 1.813 53.597 52.037 -0.421 0.000 0.623 142 A CB -0.848 17.637 19.000 -0.858 0.000 0.818 142 A HN 0.566 nan 8.150 nan 0.000 0.443 143 E N -1.064 118.914 120.200 -0.370 0.000 2.072 143 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 143 E C 2.253 178.785 176.600 -0.113 0.000 0.985 143 E CA 1.258 57.541 56.400 -0.196 0.000 0.801 143 E CB -0.136 29.429 29.700 -0.225 0.000 0.750 143 E HN 0.636 nan 8.360 nan 0.000 0.452 144 Q N 0.315 120.036 119.800 -0.131 0.000 2.096 144 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 144 Q C 1.849 177.768 176.000 -0.135 0.000 0.982 144 Q CA 1.540 57.302 55.803 -0.068 0.000 0.850 144 Q CB -0.480 28.191 28.738 -0.111 0.000 0.901 144 Q HN 0.382 nan 8.270 nan 0.000 0.422 145 Y N -0.357 119.695 120.300 -0.414 0.000 2.128 145 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 145 Y C 2.010 177.782 175.900 -0.213 0.000 1.154 145 Y CA 2.002 59.889 58.100 -0.355 0.000 1.149 145 Y CB -0.962 37.255 38.460 -0.406 0.000 0.976 145 Y HN 0.321 nan 8.280 nan 0.000 0.505 146 Y N -0.798 119.223 120.300 -0.465 0.000 2.102 146 Y HA -0.387 4.162 4.550 -0.001 0.000 0.280 146 Y C 1.989 177.422 175.900 -0.778 0.000 1.178 146 Y CA 2.440 60.126 58.100 -0.690 0.000 1.146 146 Y CB -0.788 37.311 38.460 -0.602 0.000 0.968 146 Y HN 0.239 nan 8.280 nan 0.000 0.504 147 W N 0.113 121.409 121.300 -0.006 0.000 2.467 147 W HA -0.132 4.527 4.660 -0.002 0.000 0.275 147 W C 2.034 178.494 176.519 -0.099 0.000 1.239 147 W CA 0.518 57.836 57.345 -0.045 0.000 1.266 147 W CB -0.165 29.254 29.460 -0.069 0.000 1.112 147 W HN 0.059 nan 8.180 nan 0.000 0.576 148 D N -0.178 120.179 120.400 -0.071 0.000 2.103 148 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 148 D C 2.280 178.428 176.300 -0.254 0.000 0.978 148 D CA 1.167 55.114 54.000 -0.089 0.000 0.829 148 D CB -0.904 39.850 40.800 -0.075 0.000 0.981 148 D HN -0.005 nan 8.370 nan 0.000 0.464 149 V N 0.404 119.902 119.914 -0.694 0.000 2.515 149 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 149 V C 2.021 177.681 176.094 -0.722 0.000 1.058 149 V CA 1.089 62.849 62.300 -0.899 0.000 1.064 149 V CB -0.459 30.491 31.823 -1.455 0.000 0.675 149 V HN 0.074 nan 8.190 nan 0.000 0.461 150 F N 1.582 121.088 119.950 -0.739 0.000 2.091 150 F HA -0.094 4.433 4.527 -0.001 0.000 0.299 150 F C 2.137 178.002 175.800 0.107 0.000 1.103 150 F CA 2.172 60.073 58.000 -0.165 0.000 1.228 150 F CB -0.826 38.172 39.000 -0.005 0.000 0.984 150 F HN 0.219 nan 8.300 nan 0.000 0.477 151 G N 0.575 109.565 108.800 0.317 0.000 2.459 151 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 151 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 151 G C 1.538 176.569 174.900 0.219 0.000 1.183 151 G CA 0.985 46.274 45.100 0.314 0.000 0.776 151 G HN 0.424 nan 8.290 nan 0.000 0.552 152 L N 1.354 122.664 121.223 0.145 0.000 2.042 152 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 152 L C 2.849 179.682 176.870 -0.061 0.000 1.076 152 L CA 2.546 57.446 54.840 0.101 0.000 0.749 152 L CB -0.810 41.214 42.059 -0.059 0.000 0.893 152 L HN 0.195 nan 8.230 nan 0.000 0.432 153 S N -0.995 114.649 115.700 -0.094 0.000 2.383 153 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 153 S C 1.952 176.460 174.600 -0.152 0.000 1.026 153 S CA 1.195 59.319 58.200 -0.126 0.000 0.981 153 S CB -0.293 62.862 63.200 -0.074 0.000 0.818 153 S HN 0.564 nan 8.310 nan 0.000 0.472 154 S N 2.029 117.696 115.700 -0.055 0.000 2.368 154 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 154 S C 2.321 176.900 174.600 -0.034 0.000 1.030 154 S CA 1.022 59.229 58.200 0.012 0.000 0.999 154 S CB -0.574 62.678 63.200 0.086 0.000 0.844 154 S HN 0.622 nan 8.310 nan 0.000 0.459 155 A N 1.733 124.468 122.820 -0.142 0.000 1.883 155 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 155 A C 2.143 179.635 177.584 -0.154 0.000 1.186 155 A CA 1.322 53.173 52.037 -0.310 0.000 0.624 155 A CB -0.885 17.538 19.000 -0.961 0.000 0.822 155 A HN 0.450 nan 8.150 nan 0.000 0.444 156 L N -0.720 120.452 121.223 -0.084 0.000 2.042 156 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 156 L C 2.514 179.507 176.870 0.204 0.000 1.076 156 L CA 1.132 56.014 54.840 0.071 0.000 0.749 156 L CB -0.562 41.566 42.059 0.114 0.000 0.893 156 L HN 0.374 nan 8.230 nan 0.000 0.432 157 L N -0.544 120.751 121.223 0.120 0.000 2.201 157 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 157 L C 2.558 179.632 176.870 0.341 0.000 1.105 157 L CA 1.039 56.013 54.840 0.224 0.000 0.775 157 L CB -0.360 41.731 42.059 0.053 0.000 0.913 157 L HN 0.241 nan 8.230 nan 0.000 0.440 158 K N -0.012 120.500 120.400 0.187 0.000 2.057 158 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 158 K C 2.165 178.856 176.600 0.151 0.000 1.050 158 K CA 1.253 57.633 56.287 0.155 0.000 0.935 158 K CB -0.401 32.136 32.500 0.062 0.000 0.715 158 K HN 0.361 nan 8.250 nan 0.000 0.439 159 G N 0.323 109.186 108.800 0.105 0.000 2.421 159 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 159 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 159 G C 1.241 176.201 174.900 0.100 0.000 1.171 159 G CA 0.724 45.848 45.100 0.040 0.000 0.775 159 G HN 0.233 nan 8.290 nan 0.000 0.543 160 Y N 1.316 121.746 120.300 0.217 0.000 2.224 160 Y HA -0.028 4.522 4.550 -0.000 0.000 0.289 160 Y C 3.171 179.368 175.900 0.496 0.000 1.146 160 Y CA 0.961 59.281 58.100 0.367 0.000 1.182 160 Y CB -0.160 38.500 38.460 0.333 0.000 0.983 160 Y HN 0.278 nan 8.280 nan 0.000 0.524 161 A N 0.166 123.353 122.820 0.612 0.000 1.865 161 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 161 A C 2.213 179.861 177.584 0.107 0.000 1.191 161 A CA 1.747 53.951 52.037 0.279 0.000 0.623 161 A CB -1.109 18.008 19.000 0.194 0.000 0.826 161 A HN 0.469 nan 8.150 nan 0.000 0.444 162 L N -0.833 120.460 121.223 0.117 0.000 2.083 162 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 162 L C 3.084 179.995 176.870 0.068 0.000 1.083 162 L CA 0.994 55.864 54.840 0.050 0.000 0.752 162 L CB -0.600 41.483 42.059 0.038 0.000 0.899 162 L HN 0.458 nan 8.230 nan 0.000 0.433 163 A N -0.037 122.868 122.820 0.141 0.000 1.978 163 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 163 A C 2.081 179.810 177.584 0.242 0.000 1.170 163 A CA 1.438 53.596 52.037 0.201 0.000 0.636 163 A CB -0.534 18.626 19.000 0.268 0.000 0.810 163 A HN 0.421 nan 8.150 nan 0.000 0.448 164 L N -1.371 119.971 121.223 0.198 0.000 2.611 164 L HA 0.265 4.605 4.340 -0.000 0.000 0.229 164 L C 1.450 178.268 176.870 -0.086 0.000 1.137 164 L CA 0.494 55.394 54.840 0.099 0.000 0.901 164 L CB 0.108 42.278 42.059 0.185 0.000 1.098 164 L HN 0.564 nan 8.230 nan 0.000 0.456 165 G N -0.246 108.498 108.800 -0.093 0.000 2.132 165 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 165 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 165 G C 0.162 174.905 174.900 -0.262 0.000 1.000 165 G CA -0.151 44.856 45.100 -0.156 0.000 0.693 165 G HN 0.148 nan 8.290 nan 0.000 0.515 166 K N 0.360 120.571 120.400 -0.314 0.000 2.245 166 K HA 0.590 4.910 4.320 -0.000 0.000 0.234 166 K C 0.618 177.101 176.600 -0.195 0.000 1.021 166 K CA -0.680 55.352 56.287 -0.423 0.000 0.898 166 K CB 0.942 32.914 32.500 -0.881 0.000 1.163 166 K HN 0.431 nan 8.250 nan 0.000 0.459 167 E N 0.189 120.316 120.200 -0.122 0.000 2.408 167 E HA -0.023 4.327 4.350 -0.000 0.000 0.259 167 E C 0.823 177.439 176.600 0.027 0.000 1.110 167 E CA -0.004 56.380 56.400 -0.025 0.000 0.929 167 E CB 0.262 29.965 29.700 0.005 0.000 0.971 167 E HN 0.606 nan 8.360 nan 0.000 0.438 168 E N 1.652 121.877 120.200 0.042 0.000 2.204 168 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 168 E C 0.860 177.527 176.600 0.111 0.000 0.989 168 E CA 1.116 57.560 56.400 0.074 0.000 0.824 168 E CB -0.291 29.444 29.700 0.058 0.000 0.756 168 E HN 0.569 nan 8.360 nan 0.000 0.477 169 N N 0.659 119.416 118.700 0.095 0.000 2.449 169 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 169 N C 1.177 176.753 175.510 0.111 0.000 1.161 169 N CA 0.032 53.142 53.050 0.099 0.000 0.863 169 N CB -0.597 37.925 38.487 0.058 0.000 0.980 169 N HN 0.236 nan 8.380 nan 0.000 0.458 170 F N 0.780 120.684 119.950 -0.076 0.000 2.091 170 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 170 F C 1.323 177.062 175.800 -0.102 0.000 1.103 170 F CA 1.693 59.580 58.000 -0.189 0.000 1.228 170 F CB -0.196 38.543 39.000 -0.435 0.000 0.984 170 F HN -0.004 nan 8.300 nan 0.000 0.477 171 F N -0.793 119.299 119.950 0.237 0.000 2.317 171 F HA 0.161 4.688 4.527 -0.000 0.000 0.290 171 F C 2.457 178.350 175.800 0.156 0.000 1.075 171 F CA 0.525 58.621 58.000 0.160 0.000 1.380 171 F CB -0.966 38.129 39.000 0.157 0.000 1.093 171 F HN -0.051 nan 8.300 nan 0.000 0.524 172 A N 1.199 124.208 122.820 0.314 0.000 2.070 172 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 172 A C 2.187 179.894 177.584 0.206 0.000 1.159 172 A CA 1.450 53.647 52.037 0.266 0.000 0.656 172 A CB -0.840 18.287 19.000 0.210 0.000 0.800 172 A HN 0.477 nan 8.150 nan 0.000 0.453 173 R N -1.443 119.101 120.500 0.073 0.000 2.235 173 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 173 R C 0.950 177.150 176.300 -0.166 0.000 1.059 173 R CA 1.473 57.528 56.100 -0.075 0.000 0.997 173 R CB -0.547 29.640 30.300 -0.188 0.000 0.884 173 R HN 0.597 nan 8.270 nan 0.000 0.462 174 H N -0.679 118.472 119.070 0.135 0.000 2.551 174 H HA 0.108 4.664 4.556 -0.000 0.000 0.271 174 H C -0.618 174.850 175.328 0.234 0.000 0.984 174 H CA 0.016 56.149 56.048 0.142 0.000 1.164 174 H CB 0.249 30.069 29.762 0.097 0.000 1.437 174 H HN 0.136 nan 8.280 nan 0.000 0.550 175 F N 2.722 122.765 119.950 0.155 0.000 2.359 175 F HA 0.309 4.835 4.527 -0.001 0.000 0.370 175 F C -0.725 175.279 175.800 0.341 0.000 1.077 175 F CA -0.926 57.166 58.000 0.153 0.000 1.136 175 F CB 0.339 39.342 39.000 0.006 0.000 1.387 175 F HN -0.320 nan 8.300 nan 0.000 0.468 176 K N 6.111 126.622 120.400 0.185 0.000 2.378 176 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 176 K C -2.210 174.464 176.600 0.123 0.000 0.931 176 K CA -2.341 54.068 56.287 0.203 0.000 0.794 176 K CB 1.726 34.316 32.500 0.150 0.000 1.181 176 K HN 0.173 nan 8.250 nan 0.000 0.425 177 P HA -0.162 nan 4.420 nan 0.000 0.216 177 P C 0.299 177.619 177.300 0.032 0.000 1.150 177 P CA 1.317 64.277 63.100 -0.233 0.000 0.843 177 P CB 0.410 31.763 31.700 -0.578 0.000 0.787 178 D N -1.239 119.200 120.400 0.064 0.000 2.317 178 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 178 D C 0.846 177.378 176.300 0.388 0.000 0.966 178 D CA 1.209 55.316 54.000 0.178 0.000 0.876 178 D CB -0.174 40.698 40.800 0.120 0.000 0.927 178 D HN 0.386 nan 8.370 nan 0.000 0.519 179 D N -2.245 118.363 120.400 0.347 0.000 2.497 179 D HA -0.031 4.609 4.640 -0.000 0.000 0.256 179 D C 0.418 177.001 176.300 0.471 0.000 1.273 179 D CA -0.220 54.092 54.000 0.519 0.000 0.812 179 D CB -0.605 40.463 40.800 0.447 0.000 1.190 179 D HN -0.210 nan 8.370 nan 0.000 0.524 180 T N 0.814 115.544 114.554 0.294 0.000 2.934 180 T HA 0.094 4.444 4.350 -0.000 0.000 0.306 180 T C 1.012 175.868 174.700 0.260 0.000 1.042 180 T CA 0.001 62.256 62.100 0.259 0.000 1.145 180 T CB 0.295 69.291 68.868 0.214 0.000 0.982 180 T HN 0.185 nan 8.240 nan 0.000 0.544 181 L N 3.907 125.275 121.223 0.241 0.000 2.629 181 L HA 0.324 4.664 4.340 -0.000 0.000 0.230 181 L C 1.596 178.543 176.870 0.129 0.000 1.151 181 L CA -0.490 54.480 54.840 0.218 0.000 0.924 181 L CB -0.675 41.492 42.059 0.180 0.000 1.137 181 L HN 0.722 nan 8.230 nan 0.000 0.457 182 A N 0.403 123.283 122.820 0.099 0.000 2.466 182 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 182 A C 0.521 178.087 177.584 -0.030 0.000 1.074 182 A CA 0.257 52.224 52.037 -0.117 0.000 0.774 182 A CB 0.199 18.996 19.000 -0.338 0.000 1.015 182 A HN 0.345 nan 8.150 nan 0.000 0.498 183 S N 0.104 115.709 115.700 -0.158 0.000 2.570 183 S HA 0.677 5.147 4.470 -0.000 0.000 0.286 183 S C -0.874 173.690 174.600 -0.059 0.000 1.099 183 S CA -0.721 57.473 58.200 -0.010 0.000 0.913 183 S CB 1.479 64.715 63.200 0.059 0.000 1.085 183 S HN 0.865 nan 8.310 nan 0.000 0.480 184 V N 2.084 121.898 119.914 -0.167 0.000 2.435 184 V HA 0.602 4.722 4.120 -0.000 0.000 0.290 184 V C -0.580 175.401 176.094 -0.189 0.000 1.030 184 V CA -0.613 61.563 62.300 -0.205 0.000 0.881 184 V CB 1.495 32.998 31.823 -0.533 0.000 0.983 184 V HN 0.839 nan 8.190 nan 0.000 0.445 185 V N 6.026 125.920 119.914 -0.032 0.000 2.487 185 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 185 V C -0.254 175.916 176.094 0.126 0.000 1.028 185 V CA -0.541 61.764 62.300 0.009 0.000 0.860 185 V CB 1.767 33.587 31.823 -0.006 0.000 0.991 185 V HN 0.648 nan 8.190 nan 0.000 0.427 186 L N 6.211 127.579 121.223 0.241 0.000 2.314 186 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 186 L C -0.447 176.655 176.870 0.388 0.000 1.068 186 L CA -0.087 54.979 54.840 0.376 0.000 0.894 186 L CB 0.495 42.844 42.059 0.482 0.000 1.275 186 L HN 0.514 nan 8.230 nan 0.000 0.432 187 I N 3.234 123.942 120.570 0.230 0.000 2.342 187 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 187 I C 0.471 176.577 176.117 -0.019 0.000 1.010 187 I CA -0.239 61.076 61.300 0.025 0.000 1.308 187 I CB 1.176 39.153 38.000 -0.038 0.000 1.400 187 I HN 0.525 nan 8.210 nan 0.000 0.488 188 R N 6.437 126.734 120.500 -0.338 0.000 2.265 188 R HA 0.351 4.691 4.340 -0.000 0.000 0.328 188 R C -1.714 174.404 176.300 -0.304 0.000 0.969 188 R CA -0.577 55.282 56.100 -0.402 0.000 0.832 188 R CB 0.779 30.630 30.300 -0.749 0.000 1.139 188 R HN 0.477 nan 8.270 nan 0.000 0.457 189 Y N 6.193 126.472 120.300 -0.035 0.000 2.353 189 Y HA 0.309 4.859 4.550 -0.001 0.000 0.340 189 Y C -1.718 174.216 175.900 0.057 0.000 0.972 189 Y CA -1.939 56.183 58.100 0.038 0.000 1.157 189 Y CB 1.483 39.980 38.460 0.062 0.000 1.157 189 Y HN 0.481 nan 8.280 nan 0.000 0.495 190 P HA 0.044 nan 4.420 nan 0.000 0.284 190 P C -1.269 176.187 177.300 0.261 0.000 1.258 190 P CA -0.447 62.746 63.100 0.156 0.000 0.824 190 P CB 1.320 33.041 31.700 0.035 0.000 1.038 191 Y N 2.858 123.230 120.300 0.120 0.000 2.335 191 Y HA 0.423 4.973 4.550 0.001 0.000 0.331 191 Y C -0.805 175.158 175.900 0.106 0.000 1.094 191 Y CA 0.137 58.320 58.100 0.139 0.000 1.253 191 Y CB 0.239 38.747 38.460 0.081 0.000 1.203 191 Y HN 0.187 nan 8.280 nan 0.000 0.508 192 L N 6.177 127.083 121.223 -0.529 0.000 2.436 192 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 192 L C -1.576 174.995 176.870 -0.499 0.000 0.974 192 L CA -0.880 53.684 54.840 -0.461 0.000 0.826 192 L CB 2.168 43.951 42.059 -0.459 0.000 1.291 192 L HN 0.582 nan 8.230 nan 0.000 0.406 193 D N 4.061 124.252 120.400 -0.348 0.000 2.476 193 D HA 0.479 5.119 4.640 -0.000 0.000 0.251 193 D C -2.253 174.012 176.300 -0.058 0.000 1.291 193 D CA -0.841 53.062 54.000 -0.161 0.000 0.939 193 D CB 1.669 42.418 40.800 -0.084 0.000 1.221 193 D HN 0.232 nan 8.370 nan 0.000 0.567 194 P HA 0.269 nan 4.420 nan 0.000 0.279 194 P C -1.176 176.133 177.300 0.015 0.000 1.252 194 P CA -0.505 62.604 63.100 0.015 0.000 0.811 194 P CB 0.683 32.397 31.700 0.023 0.000 1.035 195 Y N 2.767 123.059 120.300 -0.013 0.000 2.350 195 Y HA 0.248 4.798 4.550 -0.000 0.000 0.340 195 Y C -1.699 174.177 175.900 -0.039 0.000 1.006 195 Y CA -2.007 56.105 58.100 0.020 0.000 1.166 195 Y CB 0.904 39.482 38.460 0.196 0.000 1.168 195 Y HN 0.279 nan 8.280 nan 0.000 0.502 196 P HA -0.015 nan 4.420 nan 0.000 0.271 196 P C 0.019 177.354 177.300 0.059 0.000 1.226 196 P CA 0.114 63.224 63.100 0.018 0.000 0.765 196 P CB 1.308 32.977 31.700 -0.053 0.000 0.835 197 E N 2.986 123.173 120.200 -0.021 0.000 2.118 197 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 197 E C 1.938 178.498 176.600 -0.066 0.000 0.992 197 E CA 1.621 57.964 56.400 -0.094 0.000 0.804 197 E CB -0.528 29.116 29.700 -0.094 0.000 0.741 197 E HN 0.612 nan 8.360 nan 0.000 0.458 198 A N 1.034 123.837 122.820 -0.027 0.000 2.076 198 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 198 A C 2.204 179.796 177.584 0.014 0.000 1.160 198 A CA 1.675 53.706 52.037 -0.011 0.000 0.653 198 A CB -0.271 18.726 19.000 -0.005 0.000 0.801 198 A HN 0.223 nan 8.150 nan 0.000 0.455 199 A N -0.991 121.858 122.820 0.048 0.000 2.251 199 A HA 0.463 4.783 4.320 -0.000 0.000 0.209 199 A C 0.591 178.257 177.584 0.137 0.000 1.187 199 A CA -0.034 52.078 52.037 0.125 0.000 0.823 199 A CB -0.246 18.862 19.000 0.180 0.000 0.846 199 A HN 0.415 nan 8.150 nan 0.000 0.486 200 I N 0.724 121.280 120.570 -0.023 0.000 2.362 200 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 200 I C -0.476 175.589 176.117 -0.086 0.000 0.994 200 I CA -0.631 60.574 61.300 -0.159 0.000 1.158 200 I CB 1.798 39.470 38.000 -0.547 0.000 1.315 200 I HN 0.043 nan 8.210 nan 0.000 0.451 201 K N 3.733 124.119 120.400 -0.023 0.000 2.087 201 K HA 0.607 4.927 4.320 -0.000 0.000 0.255 201 K C -0.516 176.067 176.600 -0.029 0.000 0.988 201 K CA -0.586 55.689 56.287 -0.020 0.000 0.915 201 K CB 1.180 33.679 32.500 -0.002 0.000 1.043 201 K HN 0.432 nan 8.250 nan 0.000 0.457 202 T N 1.044 115.583 114.554 -0.026 0.000 2.812 202 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 202 T C -0.405 174.292 174.700 -0.004 0.000 0.990 202 T CA -0.821 61.266 62.100 -0.021 0.000 0.960 202 T CB 1.535 70.385 68.868 -0.030 0.000 0.948 202 T HN 0.665 nan 8.240 nan 0.000 0.438 203 A N 2.168 124.986 122.820 -0.004 0.000 2.346 203 A HA 0.685 5.005 4.320 -0.000 0.000 0.252 203 A C 1.789 179.380 177.584 0.012 0.000 1.089 203 A CA 0.041 52.080 52.037 0.004 0.000 0.797 203 A CB -0.260 18.712 19.000 -0.047 0.000 1.047 203 A HN 1.050 nan 8.150 nan 0.000 0.494 204 A N 0.358 123.196 122.820 0.030 0.000 1.978 204 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 204 A C 1.355 178.950 177.584 0.018 0.000 1.170 204 A CA 2.144 54.198 52.037 0.028 0.000 0.636 204 A CB -0.653 18.369 19.000 0.038 0.000 0.810 204 A HN 0.918 nan 8.150 nan 0.000 0.448 205 D N -2.442 117.966 120.400 0.014 0.000 2.319 205 D HA 0.303 4.943 4.640 -0.000 0.000 0.230 205 D C 1.121 177.426 176.300 0.007 0.000 1.094 205 D CA 0.861 54.870 54.000 0.015 0.000 0.856 205 D CB -0.536 40.281 40.800 0.029 0.000 0.915 205 D HN 0.745 nan 8.370 nan 0.000 0.517 206 G N -0.421 108.380 108.800 0.002 0.000 2.199 206 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.254 206 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.254 206 G C 0.464 175.364 174.900 0.001 0.000 0.982 206 G CA 0.326 45.426 45.100 0.001 0.000 0.632 206 G HN 0.468 nan 8.290 nan 0.000 0.529 207 T N 2.201 116.750 114.554 -0.007 0.000 2.888 207 T HA 0.394 4.744 4.350 -0.000 0.000 0.301 207 T C 0.594 175.303 174.700 0.016 0.000 1.001 207 T CA 0.322 62.422 62.100 -0.000 0.000 1.147 207 T CB 1.002 69.848 68.868 -0.038 0.000 0.931 207 T HN 0.390 nan 8.240 nan 0.000 0.541 208 K N 3.202 123.638 120.400 0.060 0.000 2.339 208 K HA 0.432 4.752 4.320 -0.000 0.000 0.286 208 K C -0.394 176.298 176.600 0.155 0.000 1.050 208 K CA -0.228 56.109 56.287 0.084 0.000 0.956 208 K CB 0.538 33.114 32.500 0.126 0.000 0.990 208 K HN 0.450 nan 8.250 nan 0.000 0.475 209 L N 1.318 122.615 121.223 0.123 0.000 2.370 209 L HA 0.268 4.608 4.340 -0.000 0.000 0.266 209 L C 0.728 177.727 176.870 0.214 0.000 1.002 209 L CA -0.586 54.344 54.840 0.151 0.000 0.818 209 L CB 2.160 44.270 42.059 0.085 0.000 1.325 209 L HN 0.621 nan 8.230 nan 0.000 0.418 210 S N 1.049 116.918 115.700 0.280 0.000 2.470 210 S HA 0.203 4.673 4.470 -0.000 0.000 0.222 210 S C -0.314 174.533 174.600 0.413 0.000 1.024 210 S CA 0.533 58.956 58.200 0.373 0.000 0.931 210 S CB 0.220 63.701 63.200 0.467 0.000 0.791 210 S HN 0.423 nan 8.310 nan 0.000 0.513 211 F N 1.724 121.768 119.950 0.156 0.000 2.588 211 F HA 0.397 4.925 4.527 0.001 0.000 0.314 211 F C -0.381 175.476 175.800 0.096 0.000 1.134 211 F CA -1.003 57.062 58.000 0.109 0.000 0.961 211 F CB 1.174 40.249 39.000 0.125 0.000 1.239 211 F HN -0.206 nan 8.300 nan 0.000 0.448 212 E N 3.848 123.822 120.200 -0.378 0.000 2.397 212 E HA 0.001 4.351 4.350 -0.000 0.000 0.254 212 E C -0.405 176.139 176.600 -0.093 0.000 1.231 212 E CA -0.229 56.028 56.400 -0.238 0.000 0.954 212 E CB 0.476 29.959 29.700 -0.363 0.000 1.024 212 E HN 0.681 nan 8.360 nan 0.000 0.481 213 W N 2.845 124.136 121.300 -0.014 0.000 2.231 213 W HA 0.084 4.744 4.660 -0.000 0.000 0.341 213 W C -0.142 176.434 176.519 0.096 0.000 1.298 213 W CA 0.024 57.408 57.345 0.066 0.000 1.266 213 W CB -0.243 29.286 29.460 0.115 0.000 1.172 213 W HN 0.492 nan 8.180 nan 0.000 0.568 214 H N -0.315 118.840 119.070 0.141 0.000 2.950 214 H HA 0.413 4.969 4.556 -0.000 0.000 0.307 214 H C -1.699 173.681 175.328 0.087 0.000 1.403 214 H CA -0.937 55.100 56.048 -0.017 0.000 1.145 214 H CB 0.777 30.474 29.762 -0.109 0.000 1.844 214 H HN 0.545 nan 8.280 nan 0.000 0.515 215 E N 0.578 120.865 120.200 0.145 0.000 2.222 215 E HA 0.229 4.579 4.350 -0.000 0.000 0.272 215 E C -0.898 175.881 176.600 0.299 0.000 0.982 215 E CA -0.906 55.589 56.400 0.159 0.000 0.842 215 E CB 1.307 31.122 29.700 0.192 0.000 1.144 215 E HN 0.361 nan 8.360 nan 0.000 0.397 216 D N 0.861 121.472 120.400 0.351 0.000 2.345 216 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 216 D C -0.674 175.756 176.300 0.216 0.000 1.108 216 D CA -0.208 54.005 54.000 0.355 0.000 0.894 216 D CB 1.284 42.323 40.800 0.399 0.000 1.203 216 D HN 0.002 nan 8.370 nan 0.000 0.430 217 V N 2.737 122.696 119.914 0.074 0.000 2.299 217 V HA 0.388 4.508 4.120 -0.000 0.000 0.255 217 V C 0.243 176.393 176.094 0.092 0.000 1.100 217 V CA 0.042 62.343 62.300 0.002 0.000 0.938 217 V CB -0.682 30.997 31.823 -0.240 0.000 1.139 217 V HN 0.706 nan 8.190 nan 0.000 0.490 218 S N 3.475 119.371 115.700 0.325 0.000 2.656 218 S HA 0.432 4.902 4.470 -0.000 0.000 0.265 218 S C -0.258 174.497 174.600 0.258 0.000 1.110 218 S CA -0.577 57.806 58.200 0.304 0.000 0.821 218 S CB 1.614 64.953 63.200 0.231 0.000 1.099 218 S HN 0.266 nan 8.310 nan 0.000 0.471 219 L N 1.161 122.461 121.223 0.128 0.000 2.071 219 L HA 0.566 4.906 4.340 -0.000 0.000 0.201 219 L C 0.594 177.334 176.870 -0.217 0.000 1.076 219 L CA 1.725 56.541 54.840 -0.040 0.000 0.755 219 L CB -0.457 41.487 42.059 -0.192 0.000 0.915 219 L HN 0.853 nan 8.230 nan 0.000 0.445 220 I N -4.321 116.087 120.570 -0.269 0.000 3.074 220 I HA 0.512 4.682 4.170 -0.000 0.000 0.310 220 I C -1.015 175.017 176.117 -0.142 0.000 1.153 220 I CA -0.566 60.574 61.300 -0.266 0.000 0.993 220 I CB 2.135 39.883 38.000 -0.420 0.000 1.237 220 I HN -0.209 nan 8.210 nan 0.000 0.443 221 T N 3.204 117.697 114.554 -0.101 0.000 2.829 221 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 221 T C -0.652 173.987 174.700 -0.103 0.000 0.999 221 T CA -0.490 61.570 62.100 -0.068 0.000 0.983 221 T CB 1.915 70.814 68.868 0.051 0.000 0.968 221 T HN 0.440 nan 8.240 nan 0.000 0.446 222 V N 4.417 124.291 119.914 -0.067 0.000 2.357 222 V HA 0.496 4.616 4.120 -0.000 0.000 0.281 222 V C -0.864 175.336 176.094 0.178 0.000 1.015 222 V CA -0.745 61.566 62.300 0.019 0.000 0.827 222 V CB 1.066 32.876 31.823 -0.021 0.000 1.018 222 V HN 0.677 nan 8.190 nan 0.000 0.432 223 L N 5.535 126.905 121.223 0.245 0.000 2.356 223 L HA 0.643 4.983 4.340 -0.000 0.000 0.277 223 L C -1.128 175.864 176.870 0.203 0.000 0.996 223 L CA -0.484 54.474 54.840 0.196 0.000 0.822 223 L CB 1.673 43.764 42.059 0.053 0.000 1.256 223 L HN 0.604 nan 8.230 nan 0.000 0.413 224 Y N 4.462 124.770 120.300 0.014 0.000 2.330 224 Y HA 0.644 5.195 4.550 0.002 0.000 0.336 224 Y C -0.629 175.243 175.900 -0.047 0.000 1.036 224 Y CA -0.067 57.905 58.100 -0.213 0.000 1.125 224 Y CB 1.035 39.275 38.460 -0.367 0.000 1.194 224 Y HN 0.702 nan 8.280 nan 0.000 0.469 225 Q N 2.949 122.214 119.800 -0.891 0.000 2.495 225 Q HA 0.453 4.793 4.340 -0.000 0.000 0.287 225 Q C -0.714 174.765 176.000 -0.869 0.000 1.078 225 Q CA -1.270 54.147 55.803 -0.642 0.000 0.793 225 Q CB 2.314 30.887 28.738 -0.275 0.000 1.459 225 Q HN 0.740 nan 8.270 nan 0.000 0.422 226 S N 1.202 116.678 115.700 -0.372 0.000 2.587 226 S HA 0.014 4.484 4.470 -0.000 0.000 0.260 226 S C 0.446 174.928 174.600 -0.197 0.000 1.353 226 S CA -0.427 57.649 58.200 -0.207 0.000 0.995 226 S CB 0.137 63.312 63.200 -0.041 0.000 0.912 226 S HN 0.560 nan 8.310 nan 0.000 0.568 227 N N 1.198 119.825 118.700 -0.122 0.000 3.243 227 N HA 0.186 4.926 4.740 -0.000 0.000 0.310 227 N C -1.451 174.006 175.510 -0.090 0.000 1.313 227 N CA -0.067 52.919 53.050 -0.106 0.000 1.204 227 N CB -0.675 37.769 38.487 -0.073 0.000 1.483 227 N HN 0.297 nan 8.380 nan 0.000 0.553 228 V N 1.557 121.410 119.914 -0.102 0.000 2.482 228 V HA 0.234 4.354 4.120 -0.000 0.000 0.295 228 V C 0.084 176.110 176.094 -0.114 0.000 1.026 228 V CA -1.031 61.207 62.300 -0.103 0.000 0.856 228 V CB 1.650 33.411 31.823 -0.104 0.000 1.001 228 V HN 0.267 nan 8.190 nan 0.000 0.424 229 Q N 3.813 123.553 119.800 -0.101 0.000 2.300 229 Q HA 0.071 4.411 4.340 -0.000 0.000 0.280 229 Q C 0.460 176.390 176.000 -0.118 0.000 1.033 229 Q CA 1.158 56.905 55.803 -0.093 0.000 0.903 229 Q CB 0.853 29.547 28.738 -0.073 0.000 1.195 229 Q HN 1.083 nan 8.270 nan 0.000 0.386 230 N N 2.351 120.984 118.700 -0.112 0.000 2.003 230 N HA 0.076 4.816 4.740 -0.000 0.000 0.271 230 N C -0.498 174.963 175.510 -0.081 0.000 1.166 230 N CA -0.252 52.722 53.050 -0.126 0.000 0.760 230 N CB -0.090 38.279 38.487 -0.196 0.000 1.607 230 N HN 0.327 nan 8.380 nan 0.000 0.588 231 L N 1.631 122.808 121.223 -0.078 0.000 2.349 231 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 231 L C -0.342 176.492 176.870 -0.059 0.000 1.115 231 L CA -0.171 54.634 54.840 -0.059 0.000 0.820 231 L CB 1.263 43.235 42.059 -0.144 0.000 1.135 231 L HN 0.315 nan 8.230 nan 0.000 0.445 232 Q N 2.217 122.029 119.800 0.019 0.000 2.375 232 Q HA 0.563 4.903 4.340 -0.000 0.000 0.271 232 Q C -1.294 174.828 176.000 0.202 0.000 1.074 232 Q CA -0.664 55.190 55.803 0.084 0.000 0.808 232 Q CB 3.483 32.299 28.738 0.130 0.000 1.327 232 Q HN 0.404 nan 8.270 nan 0.000 0.441 233 V N 1.398 121.406 119.914 0.157 0.000 2.495 233 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 233 V C -0.824 175.298 176.094 0.046 0.000 1.031 233 V CA -0.486 61.921 62.300 0.178 0.000 0.871 233 V CB 1.826 33.693 31.823 0.072 0.000 0.988 233 V HN 0.840 nan 8.190 nan 0.000 0.432 234 E N 4.062 124.146 120.200 -0.194 0.000 2.316 234 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 234 E C -0.171 176.276 176.600 -0.255 0.000 1.029 234 E CA -0.080 55.937 56.400 -0.639 0.000 0.871 234 E CB 1.019 30.156 29.700 -0.938 0.000 1.022 234 E HN 0.966 nan 8.360 nan 0.000 0.418 235 T N 0.216 114.635 114.554 -0.225 0.000 2.742 235 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 235 T C 0.874 175.501 174.700 -0.121 0.000 1.025 235 T CA -0.216 61.815 62.100 -0.116 0.000 1.020 235 T CB 1.200 70.033 68.868 -0.059 0.000 1.317 235 T HN 0.339 nan 8.240 nan 0.000 0.538 236 A N -0.102 122.672 122.820 -0.077 0.000 2.121 236 A HA 0.414 4.734 4.320 -0.000 0.000 0.218 236 A C 2.136 179.684 177.584 -0.060 0.000 1.154 236 A CA 1.284 53.280 52.037 -0.068 0.000 0.679 236 A CB -1.226 17.747 19.000 -0.045 0.000 0.795 236 A HN 1.279 nan 8.150 nan 0.000 0.458 237 A N -1.275 121.513 122.820 -0.053 0.000 2.337 237 A HA 0.512 4.832 4.320 -0.000 0.000 0.227 237 A C 1.236 178.796 177.584 -0.040 0.000 1.259 237 A CA 0.988 53.003 52.037 -0.037 0.000 0.870 237 A CB -1.014 17.973 19.000 -0.020 0.000 0.927 237 A HN 1.991 nan 8.150 nan 0.000 0.497 238 G N -1.431 107.320 108.800 -0.081 0.000 2.526 238 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.250 238 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.250 238 G C -0.587 174.239 174.900 -0.124 0.000 1.289 238 G CA -0.658 44.389 45.100 -0.088 0.000 0.947 238 G HN 0.307 nan 8.290 nan 0.000 0.517 239 Y N 1.982 122.277 120.300 -0.008 0.000 2.402 239 Y HA 0.474 5.024 4.550 -0.000 0.000 0.333 239 Y C 1.378 177.277 175.900 -0.002 0.000 1.076 239 Y CA 0.555 58.656 58.100 0.002 0.000 1.299 239 Y CB 0.892 39.358 38.460 0.010 0.000 1.197 239 Y HN 0.505 nan 8.280 nan 0.000 0.517 240 Q N 2.062 121.937 119.800 0.125 0.000 2.348 240 Q HA 0.275 4.615 4.340 -0.000 0.000 0.271 240 Q C -1.352 174.676 176.000 0.046 0.000 1.067 240 Q CA -1.289 54.553 55.803 0.065 0.000 0.839 240 Q CB 1.841 30.593 28.738 0.024 0.000 1.354 240 Q HN 0.531 nan 8.270 nan 0.000 0.447 241 D N 1.762 122.173 120.400 0.018 0.000 2.312 241 D HA 0.228 4.868 4.640 -0.000 0.000 0.252 241 D C -0.433 175.842 176.300 -0.043 0.000 1.150 241 D CA 0.074 54.067 54.000 -0.011 0.000 0.870 241 D CB 0.748 41.542 40.800 -0.010 0.000 1.153 241 D HN 0.324 nan 8.370 nan 0.000 0.457 242 I N 3.220 123.733 120.570 -0.096 0.000 2.396 242 I HA -0.007 4.163 4.170 -0.000 0.000 0.289 242 I C 0.939 177.032 176.117 -0.039 0.000 1.056 242 I CA -0.525 60.701 61.300 -0.123 0.000 1.365 242 I CB 0.625 38.441 38.000 -0.307 0.000 1.407 242 I HN 0.021 nan 8.210 nan 0.000 0.509 243 E N 4.868 125.086 120.200 0.030 0.000 2.383 243 E HA 0.294 4.644 4.350 -0.000 0.000 0.264 243 E C 0.005 176.666 176.600 0.101 0.000 1.050 243 E CA -0.232 56.196 56.400 0.046 0.000 0.896 243 E CB 1.032 30.757 29.700 0.042 0.000 0.982 243 E HN 0.631 nan 8.360 nan 0.000 0.424 244 A N 2.403 125.230 122.820 0.011 0.000 2.386 244 A HA 0.282 4.602 4.320 -0.000 0.000 0.248 244 A C -0.099 177.397 177.584 -0.146 0.000 1.082 244 A CA -0.100 51.925 52.037 -0.020 0.000 0.789 244 A CB 0.369 19.323 19.000 -0.076 0.000 1.025 244 A HN 0.478 nan 8.150 nan 0.000 0.490 245 D N 0.968 121.199 120.400 -0.282 0.000 2.318 245 D HA 0.116 4.756 4.640 -0.000 0.000 0.233 245 D C -0.885 175.216 176.300 -0.331 0.000 1.348 245 D CA -0.354 53.368 54.000 -0.463 0.000 0.983 245 D CB 0.767 40.941 40.800 -1.044 0.000 1.416 245 D HN 0.510 nan 8.370 nan 0.000 0.558 246 D N 1.593 121.872 120.400 -0.202 0.000 2.352 246 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 246 D C 1.176 177.521 176.300 0.075 0.000 1.148 246 D CA 0.055 53.965 54.000 -0.150 0.000 0.844 246 D CB -0.060 40.668 40.800 -0.119 0.000 0.933 246 D HN 0.287 nan 8.370 nan 0.000 0.507 247 T N -4.567 109.995 114.554 0.014 0.000 2.990 247 T HA 0.336 4.686 4.350 -0.000 0.000 0.250 247 T C 1.028 175.874 174.700 0.243 0.000 1.041 247 T CA 0.111 62.282 62.100 0.118 0.000 1.010 247 T CB 0.449 69.351 68.868 0.055 0.000 1.003 247 T HN 0.118 nan 8.240 nan 0.000 0.499 248 G N -0.432 108.443 108.800 0.124 0.000 2.597 248 G HA2 0.599 4.559 3.960 -0.000 0.000 0.317 248 G HA3 0.599 4.559 3.960 -0.000 0.000 0.317 248 G C -1.739 173.263 174.900 0.170 0.000 1.230 248 G CA -1.030 44.244 45.100 0.290 0.000 0.996 248 G HN 0.283 nan 8.290 nan 0.000 0.490 249 Y N -0.565 119.885 120.300 0.251 0.000 2.330 249 Y HA 0.403 4.952 4.550 -0.001 0.000 0.336 249 Y C 0.267 176.253 175.900 0.143 0.000 1.036 249 Y CA -0.515 57.678 58.100 0.154 0.000 1.125 249 Y CB 1.972 40.424 38.460 -0.013 0.000 1.194 249 Y HN 0.359 nan 8.280 nan 0.000 0.469 250 L N 5.661 126.949 121.223 0.108 0.000 2.319 250 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 250 L C -1.053 175.687 176.870 -0.217 0.000 1.099 250 L CA -0.031 54.623 54.840 -0.310 0.000 0.828 250 L CB -0.078 41.776 42.059 -0.341 0.000 1.150 250 L HN 0.361 nan 8.230 nan 0.000 0.442 251 I N 5.868 126.161 120.570 -0.462 0.000 2.465 251 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 251 I C -0.445 175.345 176.117 -0.545 0.000 1.014 251 I CA -0.544 60.424 61.300 -0.553 0.000 1.093 251 I CB 1.438 38.827 38.000 -1.019 0.000 1.267 251 I HN 0.771 nan 8.210 nan 0.000 0.431 252 N N 4.184 122.624 118.700 -0.433 0.000 2.647 252 N HA 0.380 5.120 4.740 -0.000 0.000 0.266 252 N C -1.309 174.013 175.510 -0.313 0.000 1.373 252 N CA -0.405 52.317 53.050 -0.546 0.000 0.807 252 N CB 1.835 39.641 38.487 -1.134 0.000 1.513 252 N HN 0.406 nan 8.380 nan 0.000 0.505 253 C N 0.107 119.240 119.300 -0.278 0.000 2.539 253 C HA 0.726 5.186 4.460 -0.000 0.000 0.392 253 C C 1.414 176.346 174.990 -0.096 0.000 1.269 253 C CA 0.052 58.950 59.018 -0.200 0.000 2.250 253 C CB 0.254 27.914 27.740 -0.133 0.000 2.584 253 C HN 0.766 nan 8.230 nan 0.000 0.589 254 G N 0.863 109.648 108.800 -0.025 0.000 2.613 254 G HA2 0.435 4.395 3.960 -0.000 0.000 0.303 254 G HA3 0.435 4.395 3.960 -0.000 0.000 0.303 254 G C 0.830 175.799 174.900 0.114 0.000 1.312 254 G CA 0.260 45.421 45.100 0.102 0.000 1.036 254 G HN 0.836 nan 8.290 nan 0.000 0.513 255 S N -1.639 114.190 115.700 0.214 0.000 2.481 255 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 255 S C 1.818 176.471 174.600 0.087 0.000 0.996 255 S CA 0.762 59.079 58.200 0.196 0.000 0.942 255 S CB -0.394 62.971 63.200 0.275 0.000 0.768 255 S HN 0.549 nan 8.310 nan 0.000 0.520 256 Y N 1.712 121.862 120.300 -0.249 0.000 2.200 256 Y HA 0.010 4.560 4.550 0.000 0.000 0.290 256 Y C 2.412 178.198 175.900 -0.189 0.000 1.137 256 Y CA 1.586 59.359 58.100 -0.545 0.000 1.163 256 Y CB -0.424 37.576 38.460 -0.767 0.000 0.988 256 Y HN 0.316 nan 8.280 nan 0.000 0.518 257 M N 0.143 119.710 119.600 -0.054 0.000 2.108 257 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 257 M C 2.255 178.497 176.300 -0.095 0.000 1.066 257 M CA 2.092 57.328 55.300 -0.105 0.000 1.107 257 M CB -0.745 31.774 32.600 -0.134 0.000 1.356 257 M HN 0.244 nan 8.290 nan 0.000 0.406 258 A N -1.359 121.435 122.820 -0.043 0.000 1.908 258 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 258 A C 2.077 179.615 177.584 -0.077 0.000 1.181 258 A CA 2.285 54.307 52.037 -0.025 0.000 0.627 258 A CB -1.294 17.724 19.000 0.031 0.000 0.818 258 A HN 0.769 nan 8.150 nan 0.000 0.445 259 H N -0.120 118.821 119.070 -0.215 0.000 2.321 259 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 259 H C 1.723 176.857 175.328 -0.323 0.000 1.087 259 H CA 1.971 57.859 56.048 -0.267 0.000 1.319 259 H CB -0.313 29.235 29.762 -0.357 0.000 1.379 259 H HN 0.349 nan 8.280 nan 0.000 0.501 260 L N -0.185 120.717 121.223 -0.535 0.000 2.131 260 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 260 L C 2.054 178.498 176.870 -0.709 0.000 1.092 260 L CA 1.749 56.280 54.840 -0.516 0.000 0.759 260 L CB -0.414 41.521 42.059 -0.206 0.000 0.903 260 L HN 0.541 nan 8.230 nan 0.000 0.435 261 T N -4.857 109.344 114.554 -0.588 0.000 3.105 261 T HA 0.081 4.431 4.350 -0.000 0.000 0.253 261 T C 0.832 175.293 174.700 -0.397 0.000 1.047 261 T CA -0.043 61.647 62.100 -0.685 0.000 0.944 261 T CB -0.210 68.427 68.868 -0.385 0.000 1.016 261 T HN 0.275 nan 8.240 nan 0.000 0.544 262 N N 2.213 120.712 118.700 -0.336 0.000 2.725 262 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 262 N C 0.167 175.626 175.510 -0.084 0.000 1.031 262 N CA 0.965 53.899 53.050 -0.194 0.000 0.720 262 N CB -2.034 36.347 38.487 -0.177 0.000 0.930 262 N HN 0.569 nan 8.380 nan 0.000 0.543 263 N N -2.494 116.171 118.700 -0.059 0.000 2.863 263 N HA -0.295 4.445 4.740 -0.000 0.000 0.245 263 N C 0.575 176.122 175.510 0.062 0.000 1.001 263 N CA 1.267 54.322 53.050 0.007 0.000 0.901 263 N CB -1.640 36.853 38.487 0.011 0.000 1.124 263 N HN 0.630 nan 8.380 nan 0.000 0.582 264 Y N 0.044 120.292 120.300 -0.087 0.000 2.165 264 Y HA -0.086 4.464 4.550 0.000 0.000 0.286 264 Y C 0.362 176.365 175.900 0.172 0.000 1.155 264 Y CA 1.901 59.975 58.100 -0.043 0.000 1.164 264 Y CB -0.092 38.254 38.460 -0.189 0.000 0.978 264 Y HN 0.340 nan 8.280 nan 0.000 0.513 265 Y N 2.323 122.574 120.300 -0.082 0.000 2.593 265 Y HA 0.262 4.812 4.550 0.000 0.000 0.331 265 Y C 0.132 175.990 175.900 -0.070 0.000 0.986 265 Y CA -1.416 56.616 58.100 -0.115 0.000 1.262 265 Y CB 0.334 38.784 38.460 -0.017 0.000 1.098 265 Y HN -0.152 nan 8.280 nan 0.000 0.506 266 K N 1.805 122.250 120.400 0.074 0.000 2.319 266 K HA 0.363 4.683 4.320 -0.000 0.000 0.265 266 K C 0.042 176.654 176.600 0.020 0.000 1.000 266 K CA -0.416 55.894 56.287 0.038 0.000 0.943 266 K CB 0.656 33.168 32.500 0.020 0.000 0.950 266 K HN 0.610 nan 8.250 nan 0.000 0.485 267 A N 4.202 127.044 122.820 0.036 0.000 2.376 267 A HA 0.237 4.557 4.320 -0.000 0.000 0.298 267 A C -2.133 175.488 177.584 0.062 0.000 1.271 267 A CA -1.516 50.544 52.037 0.039 0.000 0.926 267 A CB -0.415 18.641 19.000 0.092 0.000 1.141 267 A HN 0.394 nan 8.150 nan 0.000 0.539 268 P HA 0.098 nan 4.420 nan 0.000 0.268 268 P C -0.256 177.221 177.300 0.295 0.000 1.204 268 P CA 0.172 63.340 63.100 0.113 0.000 0.768 268 P CB 0.590 32.316 31.700 0.042 0.000 0.842 269 I N 5.266 125.977 120.570 0.235 0.000 2.416 269 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 269 I C 1.114 177.449 176.117 0.362 0.000 1.051 269 I CA 0.246 61.693 61.300 0.246 0.000 1.375 269 I CB -0.054 38.040 38.000 0.156 0.000 1.407 269 I HN 0.595 nan 8.210 nan 0.000 0.516 270 H N 6.473 125.654 119.070 0.185 0.000 3.008 270 H HA 0.738 5.294 4.556 0.000 0.000 0.354 270 H C -1.286 174.176 175.328 0.223 0.000 1.252 270 H CA -1.154 55.035 56.048 0.236 0.000 1.117 270 H CB 2.068 31.961 29.762 0.219 0.000 1.857 270 H HN 0.668 nan 8.280 nan 0.000 0.547 271 R N 0.219 120.904 120.500 0.308 0.000 2.781 271 R HA 0.670 5.010 4.340 -0.000 0.000 0.269 271 R C -1.839 174.613 176.300 0.253 0.000 1.025 271 R CA -1.124 55.143 56.100 0.278 0.000 0.914 271 R CB 1.799 32.171 30.300 0.120 0.000 1.236 271 R HN 0.254 nan 8.270 nan 0.000 0.465 272 V N 2.090 122.165 119.914 0.267 0.000 2.350 272 V HA 0.305 4.425 4.120 -0.000 0.000 0.285 272 V C -0.054 176.104 176.094 0.107 0.000 1.014 272 V CA -0.906 61.498 62.300 0.174 0.000 0.831 272 V CB 1.305 33.259 31.823 0.218 0.000 1.000 272 V HN 0.620 nan 8.190 nan 0.000 0.433 273 K N 3.082 123.499 120.400 0.029 0.000 2.355 273 K HA 0.083 4.403 4.320 -0.000 0.000 0.270 273 K C -0.283 176.330 176.600 0.023 0.000 1.003 273 K CA -0.311 55.992 56.287 0.027 0.000 0.957 273 K CB 0.980 33.467 32.500 -0.023 0.000 0.939 273 K HN 0.698 nan 8.250 nan 0.000 0.482 274 W N 3.682 124.932 121.300 -0.083 0.000 2.368 274 W HA 0.255 4.916 4.660 0.001 0.000 0.316 274 W C -1.201 175.221 176.519 -0.161 0.000 1.375 274 W CA -0.260 57.006 57.345 -0.131 0.000 1.261 274 W CB 0.437 29.799 29.460 -0.162 0.000 1.298 274 W HN 0.109 nan 8.180 nan 0.000 0.539 275 V N 7.221 126.536 119.914 -0.999 0.000 2.623 275 V HA 0.120 4.240 4.120 -0.000 0.000 0.304 275 V C -0.247 175.243 176.094 -1.006 0.000 1.054 275 V CA -1.200 60.493 62.300 -1.012 0.000 0.882 275 V CB 1.693 33.228 31.823 -0.479 0.000 1.002 275 V HN 0.510 nan 8.190 nan 0.000 0.424 276 N N 3.538 121.642 118.700 -0.994 0.000 2.895 276 N HA 0.551 5.291 4.740 -0.000 0.000 0.277 276 N C -0.407 175.152 175.510 0.082 0.000 1.185 276 N CA 0.237 53.117 53.050 -0.282 0.000 1.106 276 N CB 0.542 38.966 38.487 -0.105 0.000 1.422 276 N HN 0.969 nan 8.380 nan 0.000 0.521 277 A N 1.618 124.496 122.820 0.097 0.000 2.488 277 A HA 0.385 4.705 4.320 -0.000 0.000 0.298 277 A C -0.745 176.938 177.584 0.164 0.000 1.044 277 A CA -0.783 51.320 52.037 0.111 0.000 0.693 277 A CB 1.033 20.014 19.000 -0.032 0.000 1.272 277 A HN 0.389 nan 8.150 nan 0.000 0.402 278 E N 1.576 121.874 120.200 0.162 0.000 2.104 278 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 278 E C 0.232 176.895 176.600 0.106 0.000 1.127 278 E CA 0.300 56.789 56.400 0.148 0.000 0.897 278 E CB -0.024 29.748 29.700 0.120 0.000 1.043 278 E HN 0.614 nan 8.360 nan 0.000 0.410 279 R N 2.269 122.853 120.500 0.140 0.000 2.795 279 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 279 R C -0.915 175.500 176.300 0.192 0.000 1.041 279 R CA -1.046 55.129 56.100 0.125 0.000 0.927 279 R CB 1.139 31.471 30.300 0.054 0.000 1.235 279 R HN 0.331 nan 8.270 nan 0.000 0.463 280 Q N 0.439 120.348 119.800 0.182 0.000 2.365 280 Q HA 0.460 4.800 4.340 -0.000 0.000 0.269 280 Q C -1.353 174.769 176.000 0.203 0.000 1.061 280 Q CA -1.044 54.904 55.803 0.242 0.000 0.816 280 Q CB 2.606 31.525 28.738 0.300 0.000 1.325 280 Q HN 0.572 nan 8.270 nan 0.000 0.446 281 S N 2.689 118.540 115.700 0.251 0.000 2.707 281 S HA 0.509 4.979 4.470 -0.000 0.000 0.303 281 S C -1.131 173.586 174.600 0.194 0.000 1.132 281 S CA -0.564 57.751 58.200 0.191 0.000 1.046 281 S CB 0.325 63.668 63.200 0.239 0.000 1.004 281 S HN 0.552 nan 8.310 nan 0.000 0.483 282 L N 6.795 128.137 121.223 0.200 0.000 2.581 282 L HA 0.435 4.775 4.340 -0.000 0.000 0.241 282 L C -2.323 174.641 176.870 0.157 0.000 1.265 282 L CA -1.741 53.228 54.840 0.215 0.000 0.954 282 L CB 1.093 43.322 42.059 0.283 0.000 1.269 282 L HN 0.429 nan 8.230 nan 0.000 0.475 283 P HA 0.085 nan 4.420 nan 0.000 0.275 283 P C -1.035 176.113 177.300 -0.254 0.000 1.228 283 P CA -0.164 62.790 63.100 -0.243 0.000 0.786 283 P CB 1.320 32.615 31.700 -0.674 0.000 0.927 284 F N 3.646 123.352 119.950 -0.407 0.000 2.375 284 F HA 0.450 4.978 4.527 0.002 0.000 0.361 284 F C -0.997 174.532 175.800 -0.452 0.000 1.117 284 F CA -1.405 56.364 58.000 -0.385 0.000 1.037 284 F CB 0.385 39.214 39.000 -0.285 0.000 1.192 284 F HN 0.091 nan 8.300 nan 0.000 0.452 285 F N 6.080 125.767 119.950 -0.439 0.000 2.390 285 F HA 0.339 4.867 4.527 0.001 0.000 0.361 285 F C 0.109 175.496 175.800 -0.688 0.000 1.124 285 F CA -0.887 56.877 58.000 -0.392 0.000 1.149 285 F CB 0.835 39.713 39.000 -0.204 0.000 1.160 285 F HN 0.046 nan 8.300 nan 0.000 0.501 286 V N 5.020 124.674 119.914 -0.433 0.000 2.364 286 V HA 0.082 4.202 4.120 -0.000 0.000 0.252 286 V C -0.071 175.820 176.094 -0.338 0.000 1.075 286 V CA -0.239 61.746 62.300 -0.524 0.000 1.033 286 V CB -0.615 30.862 31.823 -0.576 0.000 1.116 286 V HN 0.627 nan 8.190 nan 0.000 0.488 287 N N 4.461 123.012 118.700 -0.248 0.000 2.370 287 N HA 0.623 5.363 4.740 -0.000 0.000 0.303 287 N C -0.156 175.109 175.510 -0.408 0.000 1.103 287 N CA -0.624 52.206 53.050 -0.367 0.000 0.848 287 N CB 2.460 40.941 38.487 -0.011 0.000 1.235 287 N HN 0.340 nan 8.380 nan 0.000 0.496 288 L N -0.150 120.454 121.223 -1.032 0.000 2.855 288 L HA 0.528 4.868 4.340 -0.000 0.000 0.204 288 L C 1.532 178.341 176.870 -0.101 0.000 1.206 288 L CA -0.857 53.743 54.840 -0.401 0.000 0.942 288 L CB -0.032 41.725 42.059 -0.503 0.000 1.832 288 L HN 0.453 nan 8.230 nan 0.000 0.522 289 G N -2.109 106.751 108.800 0.100 0.000 2.476 289 G HA2 0.127 4.087 3.960 -0.000 0.000 0.286 289 G HA3 0.127 4.087 3.960 -0.000 0.000 0.286 289 G C -0.013 175.065 174.900 0.297 0.000 1.177 289 G CA -0.208 45.047 45.100 0.259 0.000 0.870 289 G HN 0.534 nan 8.290 nan 0.000 0.528 290 Y N 0.080 120.541 120.300 0.268 0.000 2.151 290 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 290 Y C 1.903 177.927 175.900 0.206 0.000 1.166 290 Y CA 2.356 60.611 58.100 0.258 0.000 1.163 290 Y CB 0.421 39.094 38.460 0.354 0.000 0.974 290 Y HN 0.420 nan 8.280 nan 0.000 0.511 291 D N -0.875 119.684 120.400 0.266 0.000 2.349 291 D HA 0.085 4.725 4.640 -0.000 0.000 0.214 291 D C 0.061 176.451 176.300 0.149 0.000 1.063 291 D CA 0.226 54.327 54.000 0.169 0.000 0.847 291 D CB 0.031 40.955 40.800 0.208 0.000 0.933 291 D HN 0.036 nan 8.370 nan 0.000 0.513 292 S N 0.401 116.201 115.700 0.166 0.000 2.515 292 S HA 0.197 4.667 4.470 -0.000 0.000 0.285 292 S C 0.218 174.861 174.600 0.072 0.000 1.265 292 S CA -0.218 58.066 58.200 0.141 0.000 1.079 292 S CB 1.206 64.482 63.200 0.126 0.000 0.877 292 S HN -0.084 nan 8.310 nan 0.000 0.493 293 V N 5.591 125.520 119.914 0.025 0.000 2.483 293 V HA 0.451 4.571 4.120 -0.000 0.000 0.297 293 V C -0.208 175.846 176.094 -0.066 0.000 1.027 293 V CA -0.593 61.742 62.300 0.059 0.000 0.855 293 V CB 1.431 33.304 31.823 0.084 0.000 0.995 293 V HN 0.756 nan 8.190 nan 0.000 0.424 294 I N 3.296 123.861 120.570 -0.007 0.000 2.354 294 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 294 I C -0.323 175.836 176.117 0.069 0.000 0.989 294 I CA -0.684 60.586 61.300 -0.050 0.000 1.188 294 I CB 1.665 39.642 38.000 -0.039 0.000 1.342 294 I HN 0.527 nan 8.210 nan 0.000 0.457 295 D N 8.404 128.862 120.400 0.096 0.000 2.472 295 D HA 0.104 4.744 4.640 -0.000 0.000 0.248 295 D C -2.196 174.215 176.300 0.185 0.000 1.174 295 D CA -0.753 53.319 54.000 0.120 0.000 0.883 295 D CB 0.407 41.275 40.800 0.112 0.000 1.149 295 D HN 0.169 nan 8.370 nan 0.000 0.488 296 P HA 0.179 nan 4.420 nan 0.000 0.269 296 P C -0.558 176.784 177.300 0.070 0.000 1.209 296 P CA -0.114 62.933 63.100 -0.088 0.000 0.776 296 P CB 0.412 31.915 31.700 -0.329 0.000 0.876 297 F N -1.155 118.726 119.950 -0.115 0.000 2.754 297 F HA 0.754 5.281 4.527 -0.000 0.000 0.320 297 F C -1.349 174.370 175.800 -0.135 0.000 1.156 297 F CA -1.059 56.876 58.000 -0.109 0.000 0.950 297 F CB 1.360 40.297 39.000 -0.104 0.000 1.388 297 F HN 0.043 nan 8.300 nan 0.000 0.485 298 D N 0.813 121.213 120.400 0.000 0.000 2.386 298 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 298 D C -2.432 173.812 176.300 -0.092 0.000 1.336 298 D CA -2.139 51.778 54.000 -0.138 0.000 0.976 298 D CB 2.253 42.988 40.800 -0.109 0.000 1.257 298 D HN 0.218 nan 8.370 nan 0.000 0.570 299 P HA 0.137 nan 4.420 nan 0.000 0.242 299 P C 0.792 177.820 177.300 -0.452 0.000 1.197 299 P CA 0.325 63.212 63.100 -0.356 0.000 0.765 299 P CB 0.290 31.628 31.700 -0.604 0.000 0.936 300 R N -0.742 119.555 120.500 -0.338 0.000 2.362 300 R HA 0.146 4.486 4.340 -0.000 0.000 0.227 300 R C 0.219 176.453 176.300 -0.110 0.000 0.905 300 R CA 0.146 56.128 56.100 -0.196 0.000 1.067 300 R CB 0.393 30.633 30.300 -0.100 0.000 1.078 300 R HN 0.166 nan 8.270 nan 0.000 0.516 301 E N 0.385 120.523 120.200 -0.104 0.000 2.166 301 E HA 0.171 4.521 4.350 -0.000 0.000 0.275 301 E C -1.966 174.596 176.600 -0.063 0.000 0.941 301 E CA -2.343 54.018 56.400 -0.066 0.000 0.784 301 E CB 1.675 31.344 29.700 -0.052 0.000 1.115 301 E HN -0.191 nan 8.360 nan 0.000 0.399 302 P HA -0.209 nan 4.420 nan 0.000 0.218 302 P C 0.762 178.034 177.300 -0.047 0.000 1.154 302 P CA 1.554 64.626 63.100 -0.047 0.000 0.872 302 P CB 0.275 31.953 31.700 -0.035 0.000 0.790 303 N N -1.926 116.751 118.700 -0.039 0.000 2.336 303 N HA 0.087 4.827 4.740 -0.000 0.000 0.189 303 N C 1.215 176.704 175.510 -0.035 0.000 1.113 303 N CA 0.846 53.875 53.050 -0.035 0.000 0.858 303 N CB -1.009 37.463 38.487 -0.025 0.000 0.970 303 N HN 0.200 nan 8.380 nan 0.000 0.471 304 G N -0.231 108.548 108.800 -0.035 0.000 2.168 304 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 304 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 304 G C -0.196 174.720 174.900 0.027 0.000 0.977 304 G CA 0.471 45.565 45.100 -0.010 0.000 0.659 304 G HN 0.500 nan 8.290 nan 0.000 0.533 305 K N 0.265 120.666 120.400 0.002 0.000 2.118 305 K HA 0.584 4.904 4.320 -0.000 0.000 0.264 305 K C 0.080 176.674 176.600 -0.009 0.000 1.000 305 K CA 0.071 56.362 56.287 0.007 0.000 0.929 305 K CB 1.438 33.937 32.500 -0.002 0.000 1.021 305 K HN 0.143 nan 8.250 nan 0.000 0.463 306 S N 0.668 116.359 115.700 -0.015 0.000 2.536 306 S HA 0.192 4.662 4.470 -0.000 0.000 0.298 306 S C -0.493 174.085 174.600 -0.036 0.000 1.083 306 S CA -0.809 57.362 58.200 -0.048 0.000 0.995 306 S CB 1.001 64.145 63.200 -0.094 0.000 1.058 306 S HN 0.486 nan 8.310 nan 0.000 0.488 307 D N 2.537 122.916 120.400 -0.035 0.000 2.325 307 D HA 0.162 4.802 4.640 -0.000 0.000 0.234 307 D C 0.246 176.539 176.300 -0.012 0.000 1.122 307 D CA 0.252 54.242 54.000 -0.017 0.000 0.850 307 D CB 0.128 40.922 40.800 -0.010 0.000 0.921 307 D HN 0.354 nan 8.370 nan 0.000 0.513 308 R N 0.761 121.239 120.500 -0.037 0.000 2.500 308 R HA 0.282 4.622 4.340 -0.000 0.000 0.277 308 R C 0.412 176.724 176.300 0.019 0.000 1.026 308 R CA -0.581 55.514 56.100 -0.007 0.000 1.058 308 R CB 1.437 31.658 30.300 -0.132 0.000 1.078 308 R HN -0.101 nan 8.270 nan 0.000 0.509 309 E N 2.129 122.392 120.200 0.105 0.000 2.248 309 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 309 E C -2.252 174.447 176.600 0.166 0.000 1.008 309 E CA -2.303 54.156 56.400 0.099 0.000 0.856 309 E CB 0.930 30.678 29.700 0.080 0.000 1.120 309 E HN 0.293 nan 8.360 nan 0.000 0.397 310 P HA 0.092 nan 4.420 nan 0.000 0.268 310 P C -0.716 176.676 177.300 0.153 0.000 1.205 310 P CA -0.231 62.955 63.100 0.143 0.000 0.771 310 P CB 0.369 32.125 31.700 0.095 0.000 0.858 311 L N 2.355 123.690 121.223 0.187 0.000 2.438 311 L HA 0.466 4.806 4.340 -0.000 0.000 0.270 311 L C -0.242 176.746 176.870 0.196 0.000 0.972 311 L CA -0.541 54.376 54.840 0.129 0.000 0.831 311 L CB 1.668 43.730 42.059 0.006 0.000 1.273 311 L HN 0.406 nan 8.230 nan 0.000 0.405 312 S N 3.332 119.089 115.700 0.095 0.000 2.562 312 S HA 0.086 4.556 4.470 -0.000 0.000 0.281 312 S C 1.057 175.656 174.600 -0.002 0.000 1.333 312 S CA 0.044 58.276 58.200 0.054 0.000 1.052 312 S CB 0.275 63.454 63.200 -0.035 0.000 0.884 312 S HN 0.695 nan 8.310 nan 0.000 0.506 313 Y N 3.637 123.851 120.300 -0.145 0.000 2.165 313 Y HA -0.035 4.515 4.550 0.000 0.000 0.286 313 Y C 2.405 178.197 175.900 -0.180 0.000 1.155 313 Y CA 2.266 60.186 58.100 -0.300 0.000 1.164 313 Y CB -0.945 37.294 38.460 -0.368 0.000 0.978 313 Y HN 0.918 nan 8.280 nan 0.000 0.513 314 G N -0.493 108.176 108.800 -0.219 0.000 2.440 314 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 314 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 314 G C 1.338 176.023 174.900 -0.358 0.000 1.154 314 G CA 1.300 46.086 45.100 -0.523 0.000 0.767 314 G HN 0.342 nan 8.290 nan 0.000 0.552 315 D N -0.620 119.596 120.400 -0.306 0.000 2.104 315 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 315 D C 1.962 178.184 176.300 -0.130 0.000 0.994 315 D CA 1.024 54.932 54.000 -0.153 0.000 0.830 315 D CB -0.457 40.289 40.800 -0.091 0.000 0.959 315 D HN 0.403 nan 8.370 nan 0.000 0.452 316 Y N 1.028 121.159 120.300 -0.282 0.000 2.128 316 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 316 Y C 2.108 177.813 175.900 -0.324 0.000 1.154 316 Y CA 1.202 59.113 58.100 -0.314 0.000 1.149 316 Y CB -0.486 37.714 38.460 -0.433 0.000 0.976 316 Y HN -0.025 nan 8.280 nan 0.000 0.505 317 L N 1.207 122.159 121.223 -0.452 0.000 2.005 317 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 317 L C 2.675 179.376 176.870 -0.282 0.000 1.072 317 L CA 2.435 57.037 54.840 -0.397 0.000 0.744 317 L CB -1.212 40.789 42.059 -0.097 0.000 0.895 317 L HN 0.581 nan 8.230 nan 0.000 0.433 318 Q N -0.969 118.735 119.800 -0.160 0.000 2.084 318 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 318 Q C 1.978 177.896 176.000 -0.138 0.000 0.978 318 Q CA 1.890 57.635 55.803 -0.096 0.000 0.844 318 Q CB -1.113 27.624 28.738 -0.001 0.000 0.898 318 Q HN 0.715 nan 8.270 nan 0.000 0.426 319 N N 1.288 119.885 118.700 -0.172 0.000 2.120 319 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 319 N C 2.017 177.391 175.510 -0.226 0.000 1.024 319 N CA 1.683 54.631 53.050 -0.170 0.000 0.852 319 N CB -0.411 37.983 38.487 -0.155 0.000 1.003 319 N HN 0.375 nan 8.380 nan 0.000 0.424 320 G N 1.720 110.296 108.800 -0.372 0.000 2.440 320 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 320 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 320 G C 1.838 176.574 174.900 -0.273 0.000 1.154 320 G CA 0.555 45.409 45.100 -0.410 0.000 0.767 320 G HN 0.300 nan 8.290 nan 0.000 0.552 321 L N 0.238 121.313 121.223 -0.247 0.000 2.156 321 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 321 L C 2.972 179.767 176.870 -0.125 0.000 1.095 321 L CA 0.181 54.915 54.840 -0.177 0.000 0.770 321 L CB -0.445 41.524 42.059 -0.150 0.000 0.914 321 L HN 0.082 nan 8.230 nan 0.000 0.439 322 V N -0.485 119.358 119.914 -0.117 0.000 2.295 322 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 322 V C 2.564 178.601 176.094 -0.095 0.000 1.049 322 V CA 2.191 64.436 62.300 -0.092 0.000 1.024 322 V CB -0.551 31.223 31.823 -0.081 0.000 0.648 322 V HN 0.408 nan 8.190 nan 0.000 0.447 323 S N -0.234 115.399 115.700 -0.112 0.000 2.382 323 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 323 S C 1.932 176.464 174.600 -0.113 0.000 1.027 323 S CA 1.284 59.420 58.200 -0.106 0.000 0.991 323 S CB -0.361 62.774 63.200 -0.108 0.000 0.823 323 S HN 0.458 nan 8.310 nan 0.000 0.469 324 L N 1.094 122.248 121.223 -0.116 0.000 2.017 324 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 324 L C 2.126 178.947 176.870 -0.082 0.000 1.073 324 L CA 1.470 56.248 54.840 -0.104 0.000 0.745 324 L CB -0.415 41.589 42.059 -0.092 0.000 0.894 324 L HN 0.323 nan 8.230 nan 0.000 0.432 325 I N 0.140 120.674 120.570 -0.062 0.000 2.163 325 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 325 I C 2.202 178.277 176.117 -0.070 0.000 1.085 325 I CA 1.337 62.611 61.300 -0.043 0.000 1.347 325 I CB -0.504 37.472 38.000 -0.041 0.000 1.044 325 I HN 0.362 nan 8.210 nan 0.000 0.408 326 N N 0.803 119.454 118.700 -0.083 0.000 2.069 326 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 326 N C 1.789 177.230 175.510 -0.115 0.000 1.031 326 N CA 1.270 54.268 53.050 -0.087 0.000 0.852 326 N CB -0.351 38.089 38.487 -0.078 0.000 1.018 326 N HN 0.371 nan 8.380 nan 0.000 0.423 327 K N 0.376 120.684 120.400 -0.153 0.000 2.001 327 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 327 K C 0.397 176.832 176.600 -0.274 0.000 1.048 327 K CA 1.165 57.317 56.287 -0.225 0.000 0.932 327 K CB 0.121 32.437 32.500 -0.306 0.000 0.715 327 K HN 0.052 nan 8.250 nan 0.000 0.437 328 N N -0.718 117.812 118.700 -0.282 0.000 2.177 328 N HA 0.162 4.902 4.740 -0.000 0.000 0.218 328 N C -0.797 174.596 175.510 -0.194 0.000 1.182 328 N CA 0.704 53.521 53.050 -0.388 0.000 0.882 328 N CB 1.610 39.641 38.487 -0.760 0.000 1.052 328 N HN 0.402 nan 8.380 nan 0.000 0.519 329 G N 0.999 109.744 108.800 -0.091 0.000 2.692 329 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 329 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 329 G C -0.678 174.251 174.900 0.048 0.000 1.243 329 G CA -0.894 44.196 45.100 -0.017 0.000 0.782 329 G HN 0.263 nan 8.290 nan 0.000 0.625 330 Q N 0.472 120.289 119.800 0.028 0.000 2.274 330 Q HA 0.495 4.835 4.340 -0.000 0.000 0.280 330 Q C 1.330 177.417 176.000 0.145 0.000 1.047 330 Q CA 1.007 56.837 55.803 0.044 0.000 0.907 330 Q CB 0.313 29.015 28.738 -0.060 0.000 1.171 330 Q HN 1.379 nan 8.270 nan 0.000 0.381 331 T N 0.000 114.684 114.554 0.217 0.000 3.816 331 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 331 T CA 0.000 62.256 62.100 0.260 0.000 1.349 331 T CB 0.000 68.950 68.868 0.137 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658