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 2x3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKLITTVKEM QHIVKAAKRS GTTIGFIPTM GALHDGHLTM VRESVSTNDI DATA SEQUENCE TVVSVFVNPL QFGPNEDFDA YPRQIDKDLE LVSEVGADIV FHPAVEDMYP DATA SEQUENCE GELGIDVKVG PLADVLEGAK RPGHFDGVVT VVNKLFNIVM PDYAYFGKKD DATA SEQUENCE AQQLAIVEQM VKDFNHAVEI IGIDIVREAD GLAKSSRNVY LTEQERQEAV DATA SEQUENCE HLSKSLLLAQ ALYQDGERQS KVIIDKVTQY LESHISGRIE EVAVYSYPQL DATA SEQUENCE VEQHEITGRI FISLAVKFSK ARLIDNIIIG A 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.715 174.700 0.025 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 K N 2.573 122.995 120.400 0.037 0.000 2.227 3 K HA 0.629 4.948 4.320 -0.001 0.000 0.280 3 K C -0.563 176.075 176.600 0.064 0.000 1.041 3 K CA -0.924 55.390 56.287 0.045 0.000 0.905 3 K CB 0.554 33.081 32.500 0.046 0.000 1.068 3 K HN 0.446 nan 8.250 nan 0.000 0.470 4 L N 6.797 128.057 121.223 0.061 0.000 2.283 4 L HA 0.364 4.704 4.340 -0.001 0.000 0.287 4 L C -1.122 175.816 176.870 0.113 0.000 1.073 4 L CA -0.024 54.866 54.840 0.083 0.000 0.822 4 L CB 0.261 42.355 42.059 0.058 0.000 1.186 4 L HN 0.579 nan 8.230 nan 0.000 0.436 5 I N 5.029 125.702 120.570 0.171 0.000 2.330 5 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 5 I C 1.001 177.271 176.117 0.256 0.000 1.001 5 I CA -0.124 61.301 61.300 0.208 0.000 1.193 5 I CB 1.109 39.252 38.000 0.240 0.000 1.345 5 I HN 0.711 nan 8.210 nan 0.000 0.461 6 T N 0.104 114.758 114.554 0.167 0.000 3.084 6 T HA 0.162 4.511 4.350 -0.001 0.000 0.270 6 T C 0.553 175.295 174.700 0.070 0.000 1.008 6 T CA -0.278 61.875 62.100 0.088 0.000 0.900 6 T CB -0.126 68.783 68.868 0.068 0.000 1.084 6 T HN 0.610 nan 8.240 nan 0.000 0.538 7 T N -1.587 113.064 114.554 0.161 0.000 2.893 7 T HA 0.598 4.948 4.350 -0.001 0.000 0.291 7 T C 1.133 175.991 174.700 0.263 0.000 1.028 7 T CA -0.633 61.553 62.100 0.143 0.000 0.995 7 T CB 1.883 70.796 68.868 0.075 0.000 1.051 7 T HN -0.179 nan 8.240 nan 0.000 0.470 8 V N 2.158 122.197 119.914 0.208 0.000 2.295 8 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 8 V C 2.866 178.978 176.094 0.030 0.000 1.049 8 V CA 2.226 64.617 62.300 0.153 0.000 1.024 8 V CB -0.805 31.066 31.823 0.081 0.000 0.648 8 V HN 1.054 nan 8.190 nan 0.000 0.447 9 K N 0.109 120.531 120.400 0.036 0.000 2.020 9 K HA -0.304 4.016 4.320 -0.001 0.000 0.212 9 K C 2.263 178.884 176.600 0.035 0.000 1.050 9 K CA 2.385 58.687 56.287 0.026 0.000 0.929 9 K CB -0.232 32.285 32.500 0.027 0.000 0.714 9 K HN 0.572 nan 8.250 nan 0.000 0.443 10 E N -0.111 120.110 120.200 0.034 0.000 2.106 10 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 10 E C 2.011 178.618 176.600 0.012 0.000 0.984 10 E CA 1.144 57.560 56.400 0.027 0.000 0.806 10 E CB -0.034 29.678 29.700 0.021 0.000 0.750 10 E HN 0.247 nan 8.360 nan 0.000 0.458 11 M N 0.857 120.423 119.600 -0.057 0.000 2.117 11 M HA -0.202 4.278 4.480 -0.001 0.000 0.262 11 M C 1.898 178.085 176.300 -0.188 0.000 1.065 11 M CA 1.753 56.914 55.300 -0.232 0.000 1.114 11 M CB -0.019 32.154 32.600 -0.711 0.000 1.361 11 M HN 0.053 nan 8.290 nan 0.000 0.408 12 Q N -1.400 118.319 119.800 -0.135 0.000 2.050 12 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 12 Q C 2.266 178.241 176.000 -0.042 0.000 0.980 12 Q CA 1.715 57.460 55.803 -0.097 0.000 0.840 12 Q CB -0.589 28.111 28.738 -0.063 0.000 0.898 12 Q HN 0.641 nan 8.270 nan 0.000 0.424 13 H N 0.745 119.771 119.070 -0.073 0.000 2.319 13 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 13 H C 1.991 177.289 175.328 -0.051 0.000 1.092 13 H CA 1.565 57.583 56.048 -0.050 0.000 1.302 13 H CB -0.033 29.709 29.762 -0.033 0.000 1.373 13 H HN 0.224 nan 8.280 nan 0.000 0.497 14 I N -0.104 120.535 120.570 0.114 0.000 2.226 14 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 14 I C 2.757 178.861 176.117 -0.023 0.000 1.100 14 I CA 0.875 62.208 61.300 0.054 0.000 1.374 14 I CB -0.194 37.819 38.000 0.023 0.000 1.057 14 I HN 0.058 nan 8.210 nan 0.000 0.413 15 V N 0.857 120.730 119.914 -0.067 0.000 2.295 15 V HA -0.328 3.792 4.120 -0.001 0.000 0.246 15 V C 2.531 178.575 176.094 -0.085 0.000 1.049 15 V CA 2.003 64.251 62.300 -0.087 0.000 1.024 15 V CB -0.662 31.085 31.823 -0.126 0.000 0.648 15 V HN 0.414 nan 8.190 nan 0.000 0.447 16 K N 0.102 120.437 120.400 -0.109 0.000 2.063 16 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 16 K C 2.145 178.674 176.600 -0.117 0.000 1.048 16 K CA 1.713 57.925 56.287 -0.124 0.000 0.928 16 K CB -0.308 32.087 32.500 -0.174 0.000 0.713 16 K HN 0.444 nan 8.250 nan 0.000 0.442 17 A N 0.900 123.644 122.820 -0.125 0.000 1.930 17 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 17 A C 2.293 179.852 177.584 -0.042 0.000 1.175 17 A CA 1.686 53.674 52.037 -0.081 0.000 0.627 17 A CB -0.667 18.307 19.000 -0.043 0.000 0.815 17 A HN 0.478 nan 8.150 nan 0.000 0.443 18 A N 0.032 122.831 122.820 -0.035 0.000 1.883 18 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 18 A C 2.112 179.681 177.584 -0.024 0.000 1.186 18 A CA 1.861 53.885 52.037 -0.021 0.000 0.624 18 A CB -0.392 18.597 19.000 -0.019 0.000 0.822 18 A HN 0.360 nan 8.150 nan 0.000 0.444 19 K N -0.494 119.883 120.400 -0.037 0.000 2.032 19 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 19 K C 2.099 178.681 176.600 -0.030 0.000 1.048 19 K CA 1.755 58.020 56.287 -0.035 0.000 0.927 19 K CB -0.479 31.994 32.500 -0.046 0.000 0.712 19 K HN 0.409 nan 8.250 nan 0.000 0.441 20 R N 1.633 122.110 120.500 -0.037 0.000 2.127 20 R HA -0.094 4.246 4.340 -0.001 0.000 0.238 20 R C 1.905 178.193 176.300 -0.020 0.000 1.134 20 R CA 2.080 58.161 56.100 -0.032 0.000 0.975 20 R CB -0.463 29.812 30.300 -0.041 0.000 0.865 20 R HN 0.283 nan 8.270 nan 0.000 0.447 21 S N -1.853 113.838 115.700 -0.016 0.000 2.556 21 S HA 0.220 4.689 4.470 -0.001 0.000 0.216 21 S C 1.090 175.688 174.600 -0.003 0.000 0.970 21 S CA 0.127 58.322 58.200 -0.007 0.000 0.912 21 S CB 0.308 63.506 63.200 -0.003 0.000 0.790 21 S HN 0.558 nan 8.310 nan 0.000 0.504 22 G N 1.191 109.988 108.800 -0.005 0.000 2.198 22 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 22 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 22 G C -0.027 174.878 174.900 0.009 0.000 1.042 22 G CA 0.217 45.318 45.100 0.001 0.000 0.791 22 G HN 0.580 nan 8.290 nan 0.000 0.502 23 T N 1.962 116.521 114.554 0.008 0.000 2.729 23 T HA 0.509 4.858 4.350 -0.001 0.000 0.296 23 T C 1.010 175.726 174.700 0.026 0.000 0.928 23 T CA 0.480 62.590 62.100 0.018 0.000 1.045 23 T CB 0.994 69.870 68.868 0.014 0.000 0.902 23 T HN 0.789 nan 8.240 nan 0.000 0.500 24 T N 1.879 116.460 114.554 0.045 0.000 2.913 24 T HA 0.593 4.943 4.350 -0.001 0.000 0.297 24 T C 0.013 174.764 174.700 0.084 0.000 1.029 24 T CA -0.709 61.433 62.100 0.070 0.000 1.104 24 T CB 0.230 69.161 68.868 0.105 0.000 0.964 24 T HN 0.453 nan 8.240 nan 0.000 0.532 25 I N 1.726 122.356 120.570 0.100 0.000 2.418 25 I HA 0.535 4.705 4.170 -0.001 0.000 0.287 25 I C 0.742 176.981 176.117 0.203 0.000 1.008 25 I CA -0.940 60.429 61.300 0.114 0.000 1.104 25 I CB 1.914 39.946 38.000 0.054 0.000 1.264 25 I HN 0.922 nan 8.210 nan 0.000 0.438 26 G N 5.026 113.978 108.800 0.253 0.000 2.389 26 G HA2 0.646 4.605 3.960 -0.001 0.000 0.328 26 G HA3 0.646 4.605 3.960 -0.001 0.000 0.328 26 G C -1.607 173.543 174.900 0.417 0.000 1.133 26 G CA -0.251 45.089 45.100 0.399 0.000 0.891 26 G HN 0.379 nan 8.290 nan 0.000 0.485 27 F N 1.802 121.925 119.950 0.289 0.000 2.561 27 F HA 0.671 5.197 4.527 -0.000 0.000 0.313 27 F C -1.413 174.522 175.800 0.225 0.000 1.126 27 F CA -1.785 56.336 58.000 0.201 0.000 0.918 27 F CB 1.905 40.998 39.000 0.155 0.000 1.199 27 F HN 0.248 nan 8.300 nan 0.000 0.444 28 I N 8.238 128.546 120.570 -0.436 0.000 2.437 28 I HA 0.371 4.540 4.170 -0.001 0.000 0.279 28 I C -2.471 173.171 176.117 -0.793 0.000 1.028 28 I CA -2.087 58.909 61.300 -0.506 0.000 1.142 28 I CB 1.388 39.267 38.000 -0.201 0.000 1.266 28 I HN 0.289 nan 8.210 nan 0.000 0.461 29 P HA 0.303 nan 4.420 nan 0.000 0.282 29 P C -0.375 176.772 177.300 -0.255 0.000 1.262 29 P CA -0.154 62.597 63.100 -0.581 0.000 0.773 29 P CB 1.195 32.648 31.700 -0.411 0.000 0.879 30 T N -0.393 114.095 114.554 -0.110 0.000 2.865 30 T HA 0.517 4.867 4.350 -0.001 0.000 0.294 30 T C 0.552 175.261 174.700 0.014 0.000 1.119 30 T CA -0.878 61.172 62.100 -0.083 0.000 1.007 30 T CB 1.116 69.808 68.868 -0.293 0.000 1.225 30 T HN 0.179 nan 8.240 nan 0.000 0.515 31 M N 1.503 121.119 119.600 0.027 0.000 2.549 31 M HA 0.361 4.841 4.480 -0.001 0.000 0.273 31 M C 1.217 177.594 176.300 0.129 0.000 1.213 31 M CA 0.159 55.499 55.300 0.067 0.000 0.976 31 M CB -0.389 32.194 32.600 -0.029 0.000 1.457 31 M HN 1.221 nan 8.290 nan 0.000 0.485 32 G N 1.315 110.099 108.800 -0.026 0.000 2.642 32 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.231 32 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.231 32 G C 0.141 175.004 174.900 -0.062 0.000 1.338 32 G CA -0.159 44.900 45.100 -0.068 0.000 0.883 32 G HN 1.081 nan 8.290 nan 0.000 0.570 33 A N -1.872 120.913 122.820 -0.058 0.000 2.519 33 A HA -0.029 4.291 4.320 -0.001 0.000 0.297 33 A C 0.703 178.251 177.584 -0.060 0.000 1.472 33 A CA 1.714 53.715 52.037 -0.061 0.000 0.739 33 A CB -1.942 17.000 19.000 -0.097 0.000 1.096 33 A HN 1.807 nan 8.150 nan 0.000 0.414 34 L N 1.155 122.308 121.223 -0.116 0.000 2.397 34 L HA 0.609 4.949 4.340 -0.001 0.000 0.271 34 L C 0.881 177.775 176.870 0.040 0.000 1.148 34 L CA -0.096 54.667 54.840 -0.129 0.000 0.825 34 L CB 0.574 42.527 42.059 -0.177 0.000 1.117 34 L HN 0.867 nan 8.230 nan 0.000 0.456 35 H N -1.363 117.900 119.070 0.323 0.000 2.960 35 H HA 0.339 4.895 4.556 -0.000 0.000 0.303 35 H C -0.221 175.132 175.328 0.041 0.000 1.412 35 H CA -1.080 55.023 56.048 0.092 0.000 1.227 35 H CB 0.347 30.116 29.762 0.011 0.000 1.912 35 H HN 0.338 nan 8.280 nan 0.000 0.583 36 D N -0.001 120.541 120.400 0.237 0.000 2.263 36 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 36 D C 2.121 178.487 176.300 0.109 0.000 0.971 36 D CA 1.496 55.565 54.000 0.115 0.000 0.867 36 D CB -0.610 40.216 40.800 0.044 0.000 0.929 36 D HN 0.787 nan 8.370 nan 0.000 0.492 37 G N 0.120 109.053 108.800 0.221 0.000 2.421 37 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.216 37 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.216 37 G C 1.290 176.176 174.900 -0.024 0.000 1.171 37 G CA 0.804 45.946 45.100 0.071 0.000 0.775 37 G HN 0.388 nan 8.290 nan 0.000 0.543 38 H N 0.131 119.213 119.070 0.020 0.000 2.353 38 H HA 0.097 4.653 4.556 -0.000 0.000 0.300 38 H C 2.589 177.872 175.328 -0.076 0.000 1.090 38 H CA 1.007 56.997 56.048 -0.097 0.000 1.327 38 H CB -0.112 29.518 29.762 -0.220 0.000 1.383 38 H HN 0.212 nan 8.280 nan 0.000 0.508 39 L N -0.075 121.190 121.223 0.070 0.000 2.201 39 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 39 L C 2.195 179.053 176.870 -0.020 0.000 1.105 39 L CA 1.079 55.928 54.840 0.014 0.000 0.775 39 L CB -0.421 41.649 42.059 0.018 0.000 0.913 39 L HN 0.347 nan 8.230 nan 0.000 0.440 40 T N -0.220 114.327 114.554 -0.012 0.000 2.746 40 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 40 T C 1.979 176.635 174.700 -0.073 0.000 1.039 40 T CA 1.334 63.415 62.100 -0.032 0.000 1.142 40 T CB -0.114 68.746 68.868 -0.013 0.000 0.866 40 T HN 0.239 nan 8.240 nan 0.000 0.444 41 M N 0.539 120.096 119.600 -0.072 0.000 2.117 41 M HA -0.077 4.403 4.480 -0.001 0.000 0.262 41 M C 2.468 178.581 176.300 -0.310 0.000 1.065 41 M CA 1.246 56.450 55.300 -0.161 0.000 1.114 41 M CB -0.624 31.939 32.600 -0.061 0.000 1.361 41 M HN 0.098 nan 8.290 nan 0.000 0.408 42 V N 0.263 120.068 119.914 -0.182 0.000 2.343 42 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 42 V C 2.388 178.374 176.094 -0.179 0.000 1.051 42 V CA 2.017 64.213 62.300 -0.173 0.000 1.036 42 V CB -0.885 30.886 31.823 -0.087 0.000 0.654 42 V HN 0.475 nan 8.190 nan 0.000 0.451 43 R N 0.197 120.614 120.500 -0.139 0.000 2.081 43 R HA -0.245 4.095 4.340 -0.001 0.000 0.235 43 R C 2.397 178.607 176.300 -0.150 0.000 1.131 43 R CA 2.204 58.236 56.100 -0.112 0.000 0.960 43 R CB -0.270 29.985 30.300 -0.074 0.000 0.856 43 R HN 0.706 nan 8.270 nan 0.000 0.436 44 E N -0.365 119.708 120.200 -0.212 0.000 2.047 44 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 44 E C 1.876 178.293 176.600 -0.305 0.000 0.987 44 E CA 1.512 57.777 56.400 -0.225 0.000 0.799 44 E CB -0.194 29.383 29.700 -0.205 0.000 0.752 44 E HN 0.271 nan 8.360 nan 0.000 0.449 45 S N -0.485 114.873 115.700 -0.570 0.000 2.374 45 S HA -0.151 4.319 4.470 -0.001 0.000 0.227 45 S C 1.995 176.512 174.600 -0.137 0.000 1.037 45 S CA 1.435 59.385 58.200 -0.416 0.000 1.024 45 S CB -0.303 62.613 63.200 -0.473 0.000 0.861 45 S HN 0.268 nan 8.310 nan 0.000 0.456 46 V N 1.065 120.904 119.914 -0.125 0.000 2.515 46 V HA -0.080 4.040 4.120 -0.001 0.000 0.250 46 V C 2.648 178.715 176.094 -0.046 0.000 1.058 46 V CA 1.919 64.184 62.300 -0.059 0.000 1.064 46 V CB -0.891 30.901 31.823 -0.052 0.000 0.675 46 V HN 0.598 nan 8.190 nan 0.000 0.461 47 S N -0.647 115.014 115.700 -0.065 0.000 2.383 47 S HA -0.169 4.301 4.470 -0.001 0.000 0.227 47 S C 2.024 176.601 174.600 -0.038 0.000 1.026 47 S CA 2.181 60.353 58.200 -0.047 0.000 0.981 47 S CB -0.146 63.021 63.200 -0.054 0.000 0.818 47 S HN 0.683 nan 8.310 nan 0.000 0.472 48 T N 1.465 115.991 114.554 -0.047 0.000 3.010 48 T HA 0.228 4.578 4.350 -0.001 0.000 0.252 48 T C 0.279 174.978 174.700 -0.002 0.000 1.047 48 T CA 0.334 62.404 62.100 -0.050 0.000 1.140 48 T CB -0.104 68.696 68.868 -0.113 0.000 0.885 48 T HN 0.443 nan 8.240 nan 0.000 0.464 49 N N 0.938 119.657 118.700 0.031 0.000 2.404 49 N HA 0.324 5.063 4.740 -0.001 0.000 0.297 49 N C -0.115 175.427 175.510 0.054 0.000 1.163 49 N CA -0.659 52.438 53.050 0.079 0.000 0.864 49 N CB 1.279 39.853 38.487 0.145 0.000 1.247 49 N HN -0.171 nan 8.380 nan 0.000 0.510 50 D N 0.249 120.684 120.400 0.058 0.000 2.117 50 D HA -0.023 4.617 4.640 -0.001 0.000 0.198 50 D C 0.652 176.976 176.300 0.039 0.000 0.982 50 D CA 1.323 55.348 54.000 0.041 0.000 0.828 50 D CB 0.061 40.883 40.800 0.038 0.000 0.967 50 D HN 0.571 nan 8.370 nan 0.000 0.464 51 I N -2.740 117.861 120.570 0.052 0.000 2.785 51 I HA 0.499 4.669 4.170 -0.001 0.000 0.302 51 I C -0.892 175.271 176.117 0.075 0.000 1.069 51 I CA -0.649 60.683 61.300 0.052 0.000 1.045 51 I CB 2.749 40.776 38.000 0.045 0.000 1.236 51 I HN -0.402 nan 8.210 nan 0.000 0.429 52 T N 4.159 118.755 114.554 0.070 0.000 2.841 52 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 52 T C -0.663 174.105 174.700 0.112 0.000 0.991 52 T CA -0.403 61.750 62.100 0.089 0.000 0.966 52 T CB 1.781 70.670 68.868 0.035 0.000 0.962 52 T HN 0.434 nan 8.240 nan 0.000 0.438 53 V N 4.154 124.182 119.914 0.189 0.000 2.448 53 V HA 0.528 4.648 4.120 -0.001 0.000 0.295 53 V C -0.270 176.009 176.094 0.309 0.000 1.025 53 V CA -0.752 61.697 62.300 0.249 0.000 0.859 53 V CB 1.836 33.823 31.823 0.274 0.000 0.988 53 V HN 0.686 nan 8.190 nan 0.000 0.431 54 V N 4.281 124.327 119.914 0.219 0.000 2.384 54 V HA 0.459 4.579 4.120 -0.001 0.000 0.287 54 V C 0.359 176.599 176.094 0.242 0.000 1.020 54 V CA -0.457 61.925 62.300 0.136 0.000 0.850 54 V CB 1.956 33.796 31.823 0.028 0.000 0.987 54 V HN 0.997 nan 8.190 nan 0.000 0.436 55 S N 4.444 120.320 115.700 0.292 0.000 2.562 55 S HA 0.707 5.176 4.470 -0.001 0.000 0.275 55 S C -0.604 174.094 174.600 0.163 0.000 1.281 55 S CA -0.634 57.776 58.200 0.351 0.000 1.045 55 S CB 1.652 65.201 63.200 0.582 0.000 0.962 55 S HN 0.434 nan 8.310 nan 0.000 0.503 56 V N 4.226 124.247 119.914 0.177 0.000 2.380 56 V HA 0.601 4.720 4.120 -0.001 0.000 0.286 56 V C -1.254 175.053 176.094 0.355 0.000 1.015 56 V CA -0.513 61.886 62.300 0.165 0.000 0.834 56 V CB 0.433 32.281 31.823 0.042 0.000 1.009 56 V HN 0.891 nan 8.190 nan 0.000 0.428 57 F N 5.150 125.156 119.950 0.092 0.000 2.787 57 F HA 0.566 5.093 4.527 -0.001 0.000 0.340 57 F C -0.655 175.202 175.800 0.094 0.000 1.232 57 F CA -0.645 57.391 58.000 0.060 0.000 1.051 57 F CB 1.645 40.642 39.000 -0.006 0.000 1.330 57 F HN 0.209 nan 8.300 nan 0.000 0.522 58 V N 5.300 124.960 119.914 -0.424 0.000 2.387 58 V HA 0.134 4.254 4.120 -0.001 0.000 0.260 58 V C 0.047 175.905 176.094 -0.394 0.000 1.054 58 V CA -0.401 61.718 62.300 -0.302 0.000 0.967 58 V CB 0.447 32.084 31.823 -0.311 0.000 1.036 58 V HN 0.660 nan 8.190 nan 0.000 0.481 59 N N 8.596 127.249 118.700 -0.078 0.000 2.415 59 N HA 0.271 5.011 4.740 -0.001 0.000 0.246 59 N C -1.202 174.474 175.510 0.276 0.000 1.078 59 N CA -2.076 50.997 53.050 0.038 0.000 0.942 59 N CB 1.538 40.185 38.487 0.267 0.000 1.140 59 N HN 0.225 nan 8.380 nan 0.000 0.501 60 P HA -0.136 nan 4.420 nan 0.000 0.220 60 P C 1.206 178.451 177.300 -0.091 0.000 1.148 60 P CA 1.051 63.993 63.100 -0.263 0.000 0.803 60 P CB 0.294 31.662 31.700 -0.555 0.000 0.782 61 L N 0.000 121.188 121.223 -0.059 0.000 2.362 61 L HA -0.106 4.234 4.340 -0.001 0.000 0.219 61 L C 2.482 179.331 176.870 -0.036 0.000 1.134 61 L CA 1.209 55.991 54.840 -0.096 0.000 0.807 61 L CB -0.996 40.977 42.059 -0.145 0.000 0.927 61 L HN 0.157 nan 8.230 nan 0.000 0.447 62 Q N -0.735 119.068 119.800 0.005 0.000 2.319 62 Q HA 0.084 4.424 4.340 -0.001 0.000 0.202 62 Q C -0.047 175.893 176.000 -0.100 0.000 0.896 62 Q CA -0.073 55.651 55.803 -0.130 0.000 0.942 62 Q CB 0.149 28.704 28.738 -0.306 0.000 1.083 62 Q HN 0.243 nan 8.270 nan 0.000 0.510 63 F N 1.037 120.998 119.950 0.018 0.000 2.420 63 F HA 0.614 5.141 4.527 -0.000 0.000 0.342 63 F C 0.953 176.746 175.800 -0.012 0.000 1.113 63 F CA -0.601 57.425 58.000 0.043 0.000 1.059 63 F CB 1.610 40.660 39.000 0.084 0.000 1.128 63 F HN 0.032 nan 8.300 nan 0.000 0.475 64 G N 2.166 111.060 108.800 0.157 0.000 2.642 64 G HA2 0.604 4.564 3.960 -0.001 0.000 0.291 64 G HA3 0.604 4.564 3.960 -0.001 0.000 0.291 64 G C -2.777 172.174 174.900 0.084 0.000 1.345 64 G CA -1.634 43.513 45.100 0.078 0.000 1.043 64 G HN 0.340 nan 8.290 nan 0.000 0.528 65 P HA 0.150 nan 4.420 nan 0.000 0.271 65 P C -0.531 176.800 177.300 0.052 0.000 1.216 65 P CA -0.060 63.064 63.100 0.039 0.000 0.776 65 P CB 0.654 32.366 31.700 0.020 0.000 0.881 66 N N -1.043 117.690 118.700 0.055 0.000 2.713 66 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 66 N C 0.133 175.692 175.510 0.082 0.000 1.117 66 N CA 1.309 54.392 53.050 0.055 0.000 0.770 66 N CB -1.471 37.036 38.487 0.034 0.000 1.137 66 N HN 0.615 nan 8.380 nan 0.000 0.566 67 E N -0.080 120.200 120.200 0.133 0.000 3.466 67 E HA 0.221 4.571 4.350 -0.001 0.000 0.265 67 E C 0.259 177.013 176.600 0.255 0.000 1.291 67 E CA -0.345 56.179 56.400 0.206 0.000 1.226 67 E CB 0.374 30.227 29.700 0.256 0.000 1.404 67 E HN 0.302 nan 8.360 nan 0.000 0.697 68 D N 0.336 120.979 120.400 0.404 0.000 2.772 68 D HA 0.010 4.650 4.640 -0.001 0.000 0.272 68 D C 0.619 177.066 176.300 0.245 0.000 1.314 68 D CA -0.244 53.942 54.000 0.309 0.000 0.835 68 D CB -0.372 40.638 40.800 0.349 0.000 1.080 68 D HN 0.271 nan 8.370 nan 0.000 0.482 69 F N 2.007 121.873 119.950 -0.140 0.000 2.095 69 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 69 F C 1.323 176.914 175.800 -0.347 0.000 1.104 69 F CA 1.673 59.205 58.000 -0.781 0.000 1.232 69 F CB 0.191 38.730 39.000 -0.768 0.000 0.987 69 F HN -0.138 nan 8.300 nan 0.000 0.475 70 D N 0.231 120.552 120.400 -0.132 0.000 2.149 70 D HA -0.058 4.581 4.640 -0.001 0.000 0.201 70 D C 2.229 178.448 176.300 -0.135 0.000 0.972 70 D CA 1.378 55.286 54.000 -0.154 0.000 0.835 70 D CB -0.568 40.223 40.800 -0.015 0.000 0.966 70 D HN 0.373 nan 8.370 nan 0.000 0.476 71 A N -0.308 122.479 122.820 -0.055 0.000 2.169 71 A HA -0.064 4.256 4.320 -0.001 0.000 0.212 71 A C 0.643 178.278 177.584 0.086 0.000 1.153 71 A CA -0.195 51.832 52.037 -0.017 0.000 0.756 71 A CB -0.705 18.239 19.000 -0.094 0.000 0.813 71 A HN 0.219 nan 8.150 nan 0.000 0.471 72 Y N 2.258 122.538 120.300 -0.033 0.000 2.805 72 Y HA 0.126 4.676 4.550 -0.001 0.000 0.331 72 Y C -1.923 173.978 175.900 0.002 0.000 1.241 72 Y CA -1.772 56.358 58.100 0.049 0.000 1.546 72 Y CB 0.323 38.733 38.460 -0.085 0.000 1.248 72 Y HN 0.197 nan 8.280 nan 0.000 0.559 73 P HA 0.110 nan 4.420 nan 0.000 0.268 73 P C -1.218 176.040 177.300 -0.071 0.000 1.204 73 P CA 0.286 63.281 63.100 -0.177 0.000 0.768 73 P CB 0.610 32.163 31.700 -0.246 0.000 0.842 74 R N 2.367 122.847 120.500 -0.034 0.000 2.575 74 R HA 0.419 4.759 4.340 -0.001 0.000 0.293 74 R C -0.225 176.057 176.300 -0.030 0.000 0.983 74 R CA -0.560 55.534 56.100 -0.011 0.000 0.887 74 R CB 1.912 32.208 30.300 -0.007 0.000 1.184 74 R HN 0.496 nan 8.270 nan 0.000 0.445 75 Q N 2.418 122.193 119.800 -0.043 0.000 3.796 75 Q HA 0.102 4.441 4.340 -0.001 0.000 0.203 75 Q C -0.376 175.576 176.000 -0.080 0.000 0.746 75 Q CA -0.215 55.556 55.803 -0.052 0.000 0.887 75 Q CB 0.289 28.998 28.738 -0.047 0.000 1.565 75 Q HN 0.581 nan 8.270 nan 0.000 0.394 76 I N 1.123 121.627 120.570 -0.110 0.000 2.226 76 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 76 I C 1.306 177.344 176.117 -0.132 0.000 1.100 76 I CA 1.891 63.074 61.300 -0.194 0.000 1.374 76 I CB 0.178 37.973 38.000 -0.342 0.000 1.057 76 I HN 0.460 nan 8.210 nan 0.000 0.413 77 D N 0.409 120.759 120.400 -0.083 0.000 2.097 77 D HA -0.233 4.406 4.640 -0.001 0.000 0.195 77 D C 2.121 178.391 176.300 -0.050 0.000 0.989 77 D CA 1.291 55.258 54.000 -0.055 0.000 0.827 77 D CB -0.265 40.514 40.800 -0.035 0.000 0.966 77 D HN 0.224 nan 8.370 nan 0.000 0.456 78 K N 1.006 121.376 120.400 -0.049 0.000 2.057 78 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 78 K C 1.375 177.945 176.600 -0.050 0.000 1.050 78 K CA 1.266 57.529 56.287 -0.041 0.000 0.935 78 K CB -0.244 32.234 32.500 -0.037 0.000 0.715 78 K HN -0.076 nan 8.250 nan 0.000 0.439 79 D N 0.280 120.638 120.400 -0.070 0.000 2.104 79 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 79 D C 1.846 178.104 176.300 -0.070 0.000 0.994 79 D CA 1.182 55.132 54.000 -0.083 0.000 0.830 79 D CB -0.316 40.414 40.800 -0.116 0.000 0.959 79 D HN 0.183 nan 8.370 nan 0.000 0.452 80 L N 1.102 122.283 121.223 -0.069 0.000 2.046 80 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 80 L C 2.134 178.986 176.870 -0.030 0.000 1.077 80 L CA 1.794 56.606 54.840 -0.046 0.000 0.747 80 L CB -0.365 41.668 42.059 -0.044 0.000 0.896 80 L HN -0.033 nan 8.230 nan 0.000 0.432 81 E N -0.603 119.579 120.200 -0.030 0.000 2.051 81 E HA -0.228 4.122 4.350 -0.001 0.000 0.192 81 E C 2.247 178.835 176.600 -0.020 0.000 0.991 81 E CA 1.551 57.938 56.400 -0.021 0.000 0.799 81 E CB -0.227 29.461 29.700 -0.020 0.000 0.748 81 E HN 0.573 nan 8.360 nan 0.000 0.449 82 L N 0.472 121.680 121.223 -0.025 0.000 2.012 82 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 82 L C 2.727 179.585 176.870 -0.020 0.000 1.073 82 L CA 1.539 56.367 54.840 -0.020 0.000 0.748 82 L CB -0.636 41.410 42.059 -0.023 0.000 0.891 82 L HN 0.278 nan 8.230 nan 0.000 0.431 83 V N -5.121 114.777 119.914 -0.026 0.000 2.719 83 V HA -0.091 4.028 4.120 -0.001 0.000 0.252 83 V C 2.329 178.414 176.094 -0.014 0.000 1.065 83 V CA 1.537 63.823 62.300 -0.023 0.000 1.086 83 V CB -0.048 31.759 31.823 -0.026 0.000 0.700 83 V HN 0.285 nan 8.190 nan 0.000 0.467 84 S N 0.809 116.502 115.700 -0.012 0.000 2.368 84 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 84 S C 1.868 176.463 174.600 -0.008 0.000 1.030 84 S CA 1.996 60.192 58.200 -0.007 0.000 0.999 84 S CB -0.399 62.798 63.200 -0.006 0.000 0.844 84 S HN 0.789 nan 8.310 nan 0.000 0.459 85 E N 0.390 120.584 120.200 -0.010 0.000 2.153 85 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 85 E C 1.453 178.045 176.600 -0.012 0.000 0.988 85 E CA 0.936 57.330 56.400 -0.010 0.000 0.811 85 E CB -0.063 29.631 29.700 -0.010 0.000 0.746 85 E HN 0.250 nan 8.360 nan 0.000 0.466 86 V N -0.210 119.694 119.914 -0.015 0.000 3.649 86 V HA 0.100 4.220 4.120 -0.001 0.000 0.275 86 V C 1.229 177.310 176.094 -0.022 0.000 1.281 86 V CA 0.908 63.195 62.300 -0.021 0.000 1.143 86 V CB 0.256 32.063 31.823 -0.026 0.000 0.892 86 V HN 0.512 nan 8.190 nan 0.000 0.441 87 G N 0.223 109.015 108.800 -0.015 0.000 2.141 87 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.231 87 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.231 87 G C 0.318 175.215 174.900 -0.006 0.000 0.984 87 G CA 0.089 45.183 45.100 -0.010 0.000 0.660 87 G HN 0.954 nan 8.290 nan 0.000 0.525 88 A N -0.099 122.717 122.820 -0.005 0.000 2.445 88 A HA 0.551 4.870 4.320 -0.001 0.000 0.242 88 A C 1.141 178.737 177.584 0.020 0.000 1.075 88 A CA 0.917 52.958 52.037 0.007 0.000 0.777 88 A CB 0.330 19.334 19.000 0.007 0.000 1.013 88 A HN 0.263 nan 8.150 nan 0.000 0.493 89 D N 0.455 120.876 120.400 0.035 0.000 2.338 89 D HA 0.169 4.809 4.640 -0.001 0.000 0.224 89 D C 0.018 176.348 176.300 0.049 0.000 0.967 89 D CA 1.183 55.206 54.000 0.038 0.000 0.896 89 D CB 0.274 41.098 40.800 0.039 0.000 1.028 89 D HN 0.512 nan 8.370 nan 0.000 0.493 90 I N 1.223 121.835 120.570 0.070 0.000 2.582 90 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 90 I C -0.816 175.375 176.117 0.123 0.000 1.066 90 I CA -0.752 60.604 61.300 0.094 0.000 1.053 90 I CB 3.265 41.325 38.000 0.100 0.000 1.241 90 I HN -0.358 nan 8.210 nan 0.000 0.421 91 V N 6.040 126.029 119.914 0.125 0.000 2.347 91 V HA 0.265 4.385 4.120 -0.001 0.000 0.280 91 V C -0.541 175.703 176.094 0.250 0.000 1.021 91 V CA -0.527 61.862 62.300 0.148 0.000 0.847 91 V CB 1.171 33.031 31.823 0.062 0.000 0.990 91 V HN 0.409 nan 8.190 nan 0.000 0.444 92 F N 5.624 125.655 119.950 0.135 0.000 2.404 92 F HA 0.543 5.070 4.527 -0.001 0.000 0.358 92 F C -0.045 175.881 175.800 0.211 0.000 1.120 92 F CA -0.711 57.373 58.000 0.141 0.000 1.144 92 F CB 0.527 39.599 39.000 0.120 0.000 1.133 92 F HN 0.627 nan 8.300 nan 0.000 0.495 93 H N 7.437 126.305 119.070 -0.337 0.000 2.429 93 H HA 0.431 4.986 4.556 -0.001 0.000 0.231 93 H C -2.884 172.242 175.328 -0.336 0.000 1.416 93 H CA -2.393 53.496 56.048 -0.264 0.000 1.443 93 H CB 0.507 30.233 29.762 -0.060 0.000 1.591 93 H HN 0.350 nan 8.280 nan 0.000 0.507 94 P HA 0.278 nan 4.420 nan 0.000 0.276 94 P C -0.262 176.868 177.300 -0.283 0.000 1.244 94 P CA -0.536 62.244 63.100 -0.534 0.000 0.801 94 P CB 1.344 32.606 31.700 -0.731 0.000 1.006 95 A N 2.038 124.763 122.820 -0.159 0.000 2.407 95 A HA 0.150 4.470 4.320 -0.001 0.000 0.248 95 A C 1.681 179.332 177.584 0.112 0.000 1.082 95 A CA -0.399 51.619 52.037 -0.031 0.000 0.785 95 A CB -0.358 18.629 19.000 -0.021 0.000 1.020 95 A HN 0.376 nan 8.150 nan 0.000 0.489 96 V N 1.824 121.888 119.914 0.249 0.000 2.324 96 V HA -0.249 3.871 4.120 -0.001 0.000 0.250 96 V C 2.276 178.512 176.094 0.237 0.000 1.060 96 V CA 2.657 65.187 62.300 0.382 0.000 1.042 96 V CB -0.997 31.001 31.823 0.291 0.000 0.650 96 V HN 0.963 nan 8.190 nan 0.000 0.450 97 E N -0.329 119.952 120.200 0.136 0.000 2.204 97 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 97 E C 1.875 178.502 176.600 0.046 0.000 0.989 97 E CA 1.034 57.493 56.400 0.098 0.000 0.824 97 E CB -0.323 29.417 29.700 0.067 0.000 0.756 97 E HN 0.599 nan 8.360 nan 0.000 0.477 98 D N -0.555 119.845 120.400 -0.001 0.000 2.137 98 D HA -0.072 4.568 4.640 -0.001 0.000 0.202 98 D C 1.602 177.833 176.300 -0.116 0.000 0.970 98 D CA 0.865 54.838 54.000 -0.044 0.000 0.837 98 D CB 0.146 40.913 40.800 -0.055 0.000 0.981 98 D HN 0.021 nan 8.370 nan 0.000 0.475 99 M N -0.558 118.899 119.600 -0.238 0.000 2.200 99 M HA -0.086 4.394 4.480 -0.001 0.000 0.265 99 M C 0.098 176.082 176.300 -0.527 0.000 1.066 99 M CA 0.929 55.920 55.300 -0.515 0.000 1.127 99 M CB -0.347 31.691 32.600 -0.936 0.000 1.379 99 M HN 0.016 nan 8.290 nan 0.000 0.420 100 Y N 0.738 121.067 120.300 0.048 0.000 2.662 100 Y HA 0.333 4.883 4.550 -0.000 0.000 0.358 100 Y C -2.016 173.907 175.900 0.039 0.000 1.041 100 Y CA -3.348 54.784 58.100 0.053 0.000 1.184 100 Y CB 0.006 38.515 38.460 0.081 0.000 1.114 100 Y HN 0.060 nan 8.280 nan 0.000 0.650 101 P HA 0.269 nan 4.420 nan 0.000 0.256 101 P C 0.740 178.090 177.300 0.084 0.000 1.689 101 P CA 0.761 63.913 63.100 0.087 0.000 1.124 101 P CB 0.737 32.467 31.700 0.049 0.000 1.766 102 G N 3.566 112.418 108.800 0.086 0.000 2.593 102 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.237 102 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.237 102 G C -0.801 174.138 174.900 0.065 0.000 1.312 102 G CA -0.648 44.489 45.100 0.061 0.000 0.896 102 G HN 0.467 nan 8.290 nan 0.000 0.574 103 E N -0.164 120.059 120.200 0.039 0.000 2.313 103 E HA 0.450 4.799 4.350 -0.001 0.000 0.276 103 E C 0.579 177.205 176.600 0.044 0.000 1.031 103 E CA -0.454 55.963 56.400 0.027 0.000 0.857 103 E CB 0.837 30.544 29.700 0.010 0.000 1.040 103 E HN 0.453 nan 8.360 nan 0.000 0.408 104 L N 2.133 123.384 121.223 0.047 0.000 2.455 104 L HA 0.053 4.392 4.340 -0.001 0.000 0.272 104 L C 1.513 178.406 176.870 0.038 0.000 1.174 104 L CA 0.084 54.960 54.840 0.061 0.000 0.869 104 L CB 0.476 42.578 42.059 0.071 0.000 1.130 104 L HN 0.817 nan 8.230 nan 0.000 0.474 105 G N 4.016 112.837 108.800 0.036 0.000 2.603 105 G HA2 0.139 4.099 3.960 -0.001 0.000 0.214 105 G HA3 0.139 4.099 3.960 -0.001 0.000 0.214 105 G C 0.317 175.230 174.900 0.021 0.000 1.140 105 G CA 0.126 45.240 45.100 0.023 0.000 0.800 105 G HN 0.340 nan 8.290 nan 0.000 0.533 106 I N 1.153 121.740 120.570 0.028 0.000 2.474 106 I HA 0.391 4.560 4.170 -0.001 0.000 0.294 106 I C -1.362 174.781 176.117 0.043 0.000 1.005 106 I CA -1.257 60.059 61.300 0.026 0.000 1.113 106 I CB 2.330 40.338 38.000 0.014 0.000 1.289 106 I HN -0.161 nan 8.210 nan 0.000 0.436 107 D N 5.151 125.577 120.400 0.044 0.000 2.278 107 D HA 0.458 5.097 4.640 -0.001 0.000 0.245 107 D C -0.831 175.516 176.300 0.079 0.000 1.052 107 D CA -0.220 53.813 54.000 0.054 0.000 0.834 107 D CB 2.565 43.388 40.800 0.038 0.000 1.194 107 D HN 0.054 nan 8.370 nan 0.000 0.481 108 V N 2.934 122.910 119.914 0.104 0.000 2.398 108 V HA 0.362 4.482 4.120 -0.001 0.000 0.286 108 V C 0.181 176.337 176.094 0.102 0.000 1.026 108 V CA -0.529 61.859 62.300 0.147 0.000 0.868 108 V CB 1.603 33.559 31.823 0.221 0.000 0.982 108 V HN 0.293 nan 8.190 nan 0.000 0.443 109 K N 3.226 123.681 120.400 0.091 0.000 2.427 109 K HA 0.649 4.969 4.320 -0.001 0.000 0.252 109 K C -1.274 175.353 176.600 0.046 0.000 0.931 109 K CA -0.780 55.545 56.287 0.062 0.000 0.793 109 K CB 2.787 35.319 32.500 0.054 0.000 1.211 109 K HN 0.425 nan 8.250 nan 0.000 0.426 110 V N 2.305 122.242 119.914 0.040 0.000 2.583 110 V HA 0.195 4.315 4.120 -0.001 0.000 0.287 110 V C 1.111 177.217 176.094 0.019 0.000 1.051 110 V CA -0.167 62.140 62.300 0.013 0.000 1.010 110 V CB 1.151 32.984 31.823 0.017 0.000 0.988 110 V HN 1.004 nan 8.190 nan 0.000 0.478 111 G N 4.586 113.386 108.800 -0.000 0.000 2.679 111 G HA2 0.188 4.148 3.960 -0.001 0.000 0.202 111 G HA3 0.188 4.148 3.960 -0.001 0.000 0.202 111 G C -1.340 173.563 174.900 0.006 0.000 1.566 111 G CA -0.229 44.875 45.100 0.007 0.000 1.074 111 G HN 0.611 nan 8.290 nan 0.000 0.564 112 P HA -0.073 nan 4.420 nan 0.000 0.217 112 P C 1.962 179.267 177.300 0.007 0.000 1.148 112 P CA 0.850 63.959 63.100 0.014 0.000 0.834 112 P CB -0.017 31.690 31.700 0.011 0.000 0.783 113 L N -1.835 119.368 121.223 -0.033 0.000 2.265 113 L HA -0.100 4.239 4.340 -0.001 0.000 0.215 113 L C 1.944 178.766 176.870 -0.080 0.000 1.117 113 L CA 1.158 55.954 54.840 -0.074 0.000 0.782 113 L CB -0.708 41.262 42.059 -0.148 0.000 0.914 113 L HN -0.032 nan 8.230 nan 0.000 0.441 114 A N -1.773 121.037 122.820 -0.018 0.000 2.465 114 A HA 0.065 4.385 4.320 -0.001 0.000 0.255 114 A C 0.998 178.652 177.584 0.117 0.000 1.274 114 A CA -0.063 52.025 52.037 0.085 0.000 0.920 114 A CB -0.057 19.041 19.000 0.163 0.000 1.033 114 A HN 0.159 nan 8.150 nan 0.000 0.516 115 D N -0.020 120.427 120.400 0.078 0.000 2.339 115 D HA 0.134 4.774 4.640 -0.001 0.000 0.217 115 D C 0.711 177.065 176.300 0.089 0.000 1.050 115 D CA 0.883 54.932 54.000 0.082 0.000 0.856 115 D CB 0.694 41.536 40.800 0.069 0.000 0.922 115 D HN 0.410 nan 8.370 nan 0.000 0.518 116 V N -3.302 116.662 119.914 0.084 0.000 3.102 116 V HA 0.526 4.646 4.120 -0.001 0.000 0.312 116 V C 0.902 176.992 176.094 -0.007 0.000 1.135 116 V CA -1.084 61.250 62.300 0.056 0.000 1.022 116 V CB 2.441 34.329 31.823 0.107 0.000 1.056 116 V HN 0.015 nan 8.190 nan 0.000 0.436 117 L N -1.386 119.777 121.223 -0.102 0.000 6.079 117 L HA -0.250 4.090 4.340 -0.001 0.000 0.053 117 L C 2.113 178.999 176.870 0.027 0.000 2.483 117 L CA 1.657 56.425 54.840 -0.121 0.000 1.581 117 L CB -1.292 40.629 42.059 -0.229 0.000 2.843 117 L HN 0.849 nan 8.230 nan 0.000 1.020 118 E N 0.531 120.809 120.200 0.129 0.000 2.268 118 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 118 E C 1.820 178.537 176.600 0.195 0.000 0.995 118 E CA 1.266 57.758 56.400 0.152 0.000 0.836 118 E CB -0.229 29.603 29.700 0.219 0.000 0.763 118 E HN 0.738 nan 8.360 nan 0.000 0.491 119 G N 1.005 110.042 108.800 0.395 0.000 2.422 119 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.218 119 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.218 119 G C 1.663 176.654 174.900 0.152 0.000 1.140 119 G CA 0.844 46.154 45.100 0.349 0.000 0.775 119 G HN 0.362 nan 8.290 nan 0.000 0.545 120 A N 0.503 123.386 122.820 0.104 0.000 1.935 120 A HA 0.177 4.496 4.320 -0.001 0.000 0.214 120 A C 2.317 179.922 177.584 0.034 0.000 1.178 120 A CA 1.289 53.364 52.037 0.062 0.000 0.640 120 A CB -0.119 18.914 19.000 0.055 0.000 0.825 120 A HN 0.141 nan 8.150 nan 0.000 0.447 121 K N -0.005 120.407 120.400 0.019 0.000 2.148 121 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 121 K C 0.218 176.798 176.600 -0.034 0.000 1.050 121 K CA 0.794 57.075 56.287 -0.011 0.000 0.942 121 K CB -0.067 32.417 32.500 -0.027 0.000 0.724 121 K HN 0.450 nan 8.250 nan 0.000 0.446 122 R N 1.076 121.546 120.500 -0.050 0.000 2.564 122 R HA 0.247 4.587 4.340 -0.001 0.000 0.282 122 R C -2.645 173.642 176.300 -0.022 0.000 1.573 122 R CA -1.676 54.374 56.100 -0.082 0.000 1.588 122 R CB 1.115 31.271 30.300 -0.240 0.000 1.154 122 R HN -0.115 nan 8.270 nan 0.000 0.606 123 P HA -0.005 nan 4.420 nan 0.000 0.263 123 P C 0.893 178.208 177.300 0.025 0.000 1.195 123 P CA 1.030 64.147 63.100 0.028 0.000 0.762 123 P CB 0.892 32.605 31.700 0.022 0.000 0.799 124 G N 2.488 111.311 108.800 0.038 0.000 2.199 124 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.254 124 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.254 124 G C 1.079 175.973 174.900 -0.009 0.000 0.982 124 G CA 0.701 45.814 45.100 0.021 0.000 0.632 124 G HN 0.654 nan 8.290 nan 0.000 0.529 125 H N -0.100 118.882 119.070 -0.146 0.000 2.293 125 H HA 0.098 4.654 4.556 -0.001 0.000 0.300 125 H C 2.269 177.435 175.328 -0.271 0.000 1.082 125 H CA 2.431 58.304 56.048 -0.291 0.000 1.308 125 H CB -0.332 29.127 29.762 -0.504 0.000 1.375 125 H HN 0.414 nan 8.280 nan 0.000 0.495 126 F N 0.814 120.700 119.950 -0.106 0.000 2.325 126 F HA -0.053 4.474 4.527 -0.001 0.000 0.299 126 F C 2.039 177.765 175.800 -0.123 0.000 1.090 126 F CA 0.947 58.852 58.000 -0.158 0.000 1.392 126 F CB -0.271 38.715 39.000 -0.023 0.000 1.053 126 F HN 0.253 nan 8.300 nan 0.000 0.521 127 D N -0.006 120.438 120.400 0.074 0.000 2.123 127 D HA -0.144 4.496 4.640 -0.001 0.000 0.196 127 D C 2.566 178.869 176.300 0.004 0.000 0.992 127 D CA 1.534 55.559 54.000 0.041 0.000 0.833 127 D CB -0.936 39.885 40.800 0.035 0.000 0.954 127 D HN 0.328 nan 8.370 nan 0.000 0.455 128 G N 0.633 109.395 108.800 -0.062 0.000 2.418 128 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 128 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 128 G C 1.883 176.763 174.900 -0.033 0.000 1.158 128 G CA 0.720 45.784 45.100 -0.061 0.000 0.771 128 G HN 0.233 nan 8.290 nan 0.000 0.545 129 V N 1.217 121.058 119.914 -0.122 0.000 2.261 129 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 129 V C 3.223 179.330 176.094 0.023 0.000 1.047 129 V CA 1.892 64.164 62.300 -0.047 0.000 1.015 129 V CB -0.486 31.306 31.823 -0.051 0.000 0.642 129 V HN 0.401 nan 8.190 nan 0.000 0.446 130 V N -2.171 117.754 119.914 0.019 0.000 2.407 130 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 130 V C 2.212 178.337 176.094 0.053 0.000 1.055 130 V CA 2.489 64.788 62.300 -0.003 0.000 1.049 130 V CB -1.616 30.186 31.823 -0.034 0.000 0.662 130 V HN 0.537 nan 8.190 nan 0.000 0.455 131 T N 0.357 114.968 114.554 0.094 0.000 2.652 131 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 131 T C 1.973 176.775 174.700 0.171 0.000 1.039 131 T CA 2.139 64.332 62.100 0.156 0.000 1.153 131 T CB -0.441 68.525 68.868 0.164 0.000 0.863 131 T HN 0.354 nan 8.240 nan 0.000 0.428 132 V N 1.081 121.106 119.914 0.187 0.000 2.453 132 V HA -0.103 4.017 4.120 -0.001 0.000 0.247 132 V C 2.466 178.596 176.094 0.060 0.000 1.048 132 V CA 1.334 63.744 62.300 0.182 0.000 1.049 132 V CB -0.337 31.669 31.823 0.306 0.000 0.672 132 V HN 0.343 nan 8.190 nan 0.000 0.457 133 V N 0.804 120.709 119.914 -0.015 0.000 2.358 133 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 133 V C 2.362 178.162 176.094 -0.490 0.000 1.047 133 V CA 2.331 64.473 62.300 -0.263 0.000 1.035 133 V CB -1.119 30.522 31.823 -0.304 0.000 0.658 133 V HN 0.728 nan 8.190 nan 0.000 0.452 134 N N 0.693 119.291 118.700 -0.170 0.000 2.061 134 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 134 N C 1.765 177.326 175.510 0.086 0.000 1.030 134 N CA 1.889 54.983 53.050 0.074 0.000 0.856 134 N CB -0.197 38.494 38.487 0.339 0.000 1.023 134 N HN 0.467 nan 8.380 nan 0.000 0.424 135 K N -0.134 120.298 120.400 0.053 0.000 2.026 135 K HA -0.047 4.273 4.320 -0.001 0.000 0.208 135 K C 2.104 178.705 176.600 0.003 0.000 1.048 135 K CA 1.243 57.548 56.287 0.031 0.000 0.929 135 K CB -0.282 32.209 32.500 -0.016 0.000 0.713 135 K HN 0.201 nan 8.250 nan 0.000 0.439 136 L N 0.048 121.266 121.223 -0.008 0.000 2.079 136 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 136 L C 2.255 179.113 176.870 -0.020 0.000 1.081 136 L CA 0.928 55.774 54.840 0.009 0.000 0.752 136 L CB -0.404 41.776 42.059 0.202 0.000 0.896 136 L HN 0.111 nan 8.230 nan 0.000 0.433 137 F N 0.287 120.177 119.950 -0.101 0.000 2.186 137 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 137 F C 2.424 178.134 175.800 -0.150 0.000 1.090 137 F CA 0.825 58.703 58.000 -0.202 0.000 1.307 137 F CB -1.050 37.699 39.000 -0.419 0.000 1.019 137 F HN 0.182 nan 8.300 nan 0.000 0.489 138 N N 0.275 119.056 118.700 0.134 0.000 2.331 138 N HA -0.053 4.686 4.740 -0.001 0.000 0.180 138 N C 2.039 177.535 175.510 -0.023 0.000 1.019 138 N CA 0.732 53.838 53.050 0.094 0.000 0.881 138 N CB -0.177 38.384 38.487 0.122 0.000 0.972 138 N HN 0.271 nan 8.380 nan 0.000 0.435 139 I N -0.236 120.280 120.570 -0.090 0.000 2.235 139 I HA -0.127 4.043 4.170 -0.001 0.000 0.241 139 I C 1.762 177.707 176.117 -0.287 0.000 1.085 139 I CA 0.764 61.945 61.300 -0.199 0.000 1.378 139 I CB 0.033 37.877 38.000 -0.259 0.000 1.076 139 I HN -0.126 nan 8.210 nan 0.000 0.415 140 V N -0.241 119.456 119.914 -0.361 0.000 3.052 140 V HA 0.017 4.137 4.120 -0.001 0.000 0.254 140 V C 1.141 177.078 176.094 -0.262 0.000 1.100 140 V CA 0.273 62.318 62.300 -0.425 0.000 1.112 140 V CB -0.429 30.919 31.823 -0.791 0.000 0.738 140 V HN 0.476 nan 8.190 nan 0.000 0.469 141 M N 0.223 119.710 119.600 -0.189 0.000 2.259 141 M HA -0.133 4.346 4.480 -0.001 0.000 0.188 141 M C -2.225 173.999 176.300 -0.126 0.000 0.665 141 M CA 0.069 55.296 55.300 -0.122 0.000 0.464 141 M CB -1.751 30.796 32.600 -0.090 0.000 1.063 141 M HN 0.234 nan 8.290 nan 0.000 0.912 142 P HA 0.138 nan 4.420 nan 0.000 0.277 142 P C -0.015 177.210 177.300 -0.124 0.000 1.240 142 P CA -0.123 62.931 63.100 -0.078 0.000 0.798 142 P CB 0.788 32.500 31.700 0.021 0.000 0.979 143 D N 0.122 120.478 120.400 -0.074 0.000 2.123 143 D HA -0.064 4.576 4.640 -0.001 0.000 0.200 143 D C 0.064 176.089 176.300 -0.459 0.000 0.976 143 D CA 1.904 55.777 54.000 -0.213 0.000 0.831 143 D CB -0.007 40.746 40.800 -0.078 0.000 0.974 143 D HN 0.446 nan 8.370 nan 0.000 0.469 144 Y N -0.528 119.737 120.300 -0.058 0.000 2.425 144 Y HA 0.534 5.083 4.550 -0.001 0.000 0.344 144 Y C -0.235 175.568 175.900 -0.161 0.000 0.969 144 Y CA -1.078 56.918 58.100 -0.173 0.000 1.052 144 Y CB 2.259 40.593 38.460 -0.211 0.000 1.215 144 Y HN -0.205 nan 8.280 nan 0.000 0.451 145 A N 2.674 125.424 122.820 -0.118 0.000 2.343 145 A HA 0.784 5.103 4.320 -0.001 0.000 0.316 145 A C -2.055 175.463 177.584 -0.110 0.000 1.104 145 A CA -0.672 51.387 52.037 0.038 0.000 0.768 145 A CB 0.517 19.678 19.000 0.268 0.000 1.213 145 A HN 0.704 nan 8.150 nan 0.000 0.456 146 Y N 0.977 121.275 120.300 -0.003 0.000 2.341 146 Y HA 0.673 5.223 4.550 -0.001 0.000 0.337 146 Y C -0.562 175.172 175.900 -0.276 0.000 1.014 146 Y CA -0.185 57.908 58.100 -0.012 0.000 1.111 146 Y CB 1.539 39.973 38.460 -0.043 0.000 1.194 146 Y HN 0.594 nan 8.280 nan 0.000 0.462 147 F N 0.292 120.346 119.950 0.173 0.000 2.603 147 F HA 0.727 5.254 4.527 -0.000 0.000 0.317 147 F C 0.450 176.322 175.800 0.120 0.000 1.066 147 F CA -1.355 56.725 58.000 0.134 0.000 0.941 147 F CB 2.071 41.139 39.000 0.113 0.000 1.291 147 F HN 0.510 nan 8.300 nan 0.000 0.472 148 G N 0.825 109.801 108.800 0.294 0.000 2.356 148 G HA2 0.360 4.320 3.960 -0.001 0.000 0.322 148 G HA3 0.360 4.320 3.960 -0.001 0.000 0.322 148 G C 0.022 175.018 174.900 0.160 0.000 1.125 148 G CA -0.599 44.609 45.100 0.179 0.000 0.885 148 G HN 0.703 nan 8.290 nan 0.000 0.467 149 K N 1.140 121.601 120.400 0.102 0.000 2.504 149 K HA -0.036 4.284 4.320 -0.001 0.000 0.195 149 K C 2.161 178.782 176.600 0.036 0.000 1.036 149 K CA 0.374 56.689 56.287 0.048 0.000 0.984 149 K CB 0.231 32.734 32.500 0.005 0.000 0.788 149 K HN 0.556 nan 8.250 nan 0.000 0.488 150 K N 1.349 121.785 120.400 0.061 0.000 2.097 150 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 150 K C -0.026 176.635 176.600 0.100 0.000 1.049 150 K CA 1.212 57.537 56.287 0.063 0.000 0.933 150 K CB 0.245 32.777 32.500 0.054 0.000 0.717 150 K HN 0.078 nan 8.250 nan 0.000 0.442 151 D N 0.706 121.186 120.400 0.134 0.000 2.638 151 D HA 0.098 4.738 4.640 -0.001 0.000 0.245 151 D C 0.337 176.722 176.300 0.142 0.000 1.176 151 D CA -0.000 54.108 54.000 0.180 0.000 0.996 151 D CB 1.367 42.309 40.800 0.237 0.000 1.012 151 D HN 0.255 nan 8.370 nan 0.000 0.515 152 A N 1.475 124.346 122.820 0.085 0.000 1.933 152 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 152 A C 2.092 179.683 177.584 0.013 0.000 1.175 152 A CA 1.226 53.232 52.037 -0.052 0.000 0.628 152 A CB -0.232 18.541 19.000 -0.378 0.000 0.814 152 A HN 0.395 nan 8.150 nan 0.000 0.444 153 Q N -0.667 119.160 119.800 0.044 0.000 2.079 153 Q HA -0.250 4.089 4.340 -0.001 0.000 0.200 153 Q C 2.279 178.126 176.000 -0.255 0.000 0.974 153 Q CA 1.737 57.496 55.803 -0.074 0.000 0.840 153 Q CB -0.211 28.535 28.738 0.013 0.000 0.898 153 Q HN 0.810 nan 8.270 nan 0.000 0.430 154 Q N 0.030 119.791 119.800 -0.064 0.000 2.096 154 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 154 Q C 2.141 178.065 176.000 -0.127 0.000 0.982 154 Q CA 1.534 57.325 55.803 -0.022 0.000 0.850 154 Q CB -0.187 28.744 28.738 0.323 0.000 0.901 154 Q HN 0.457 nan 8.270 nan 0.000 0.422 155 L N 0.724 121.908 121.223 -0.065 0.000 2.012 155 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 155 L C 2.264 179.028 176.870 -0.178 0.000 1.073 155 L CA 2.377 57.144 54.840 -0.121 0.000 0.748 155 L CB -0.953 41.120 42.059 0.022 0.000 0.891 155 L HN 0.268 nan 8.230 nan 0.000 0.431 156 A N -0.427 122.292 122.820 -0.169 0.000 1.933 156 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 156 A C 2.291 179.716 177.584 -0.264 0.000 1.175 156 A CA 2.115 53.992 52.037 -0.267 0.000 0.628 156 A CB -0.880 17.888 19.000 -0.386 0.000 0.814 156 A HN 0.546 nan 8.150 nan 0.000 0.444 157 I N -0.744 119.652 120.570 -0.290 0.000 2.252 157 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 157 I C 2.331 178.301 176.117 -0.245 0.000 1.102 157 I CA 0.917 62.046 61.300 -0.285 0.000 1.385 157 I CB -0.199 37.575 38.000 -0.377 0.000 1.064 157 I HN 0.150 nan 8.210 nan 0.000 0.414 158 V N 0.697 120.449 119.914 -0.270 0.000 2.343 158 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 158 V C 2.318 178.295 176.094 -0.196 0.000 1.051 158 V CA 1.867 63.998 62.300 -0.280 0.000 1.036 158 V CB -0.622 30.871 31.823 -0.550 0.000 0.654 158 V HN 0.427 nan 8.190 nan 0.000 0.451 159 E N -0.413 119.665 120.200 -0.203 0.000 2.118 159 E HA -0.315 4.035 4.350 -0.001 0.000 0.195 159 E C 2.262 178.789 176.600 -0.121 0.000 0.992 159 E CA 1.486 57.804 56.400 -0.137 0.000 0.804 159 E CB -0.128 29.488 29.700 -0.140 0.000 0.741 159 E HN 0.489 nan 8.360 nan 0.000 0.458 160 Q N 0.630 120.336 119.800 -0.156 0.000 2.079 160 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 160 Q C 1.966 177.866 176.000 -0.166 0.000 0.974 160 Q CA 1.351 57.065 55.803 -0.148 0.000 0.840 160 Q CB -0.139 28.502 28.738 -0.162 0.000 0.898 160 Q HN 0.272 nan 8.270 nan 0.000 0.430 161 M N -1.014 118.458 119.600 -0.214 0.000 2.117 161 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 161 M C 1.667 177.859 176.300 -0.179 0.000 1.065 161 M CA 1.365 56.453 55.300 -0.354 0.000 1.114 161 M CB -0.021 32.364 32.600 -0.358 0.000 1.361 161 M HN 0.170 nan 8.290 nan 0.000 0.408 162 V N 0.966 120.890 119.914 0.018 0.000 2.343 162 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 162 V C 2.235 178.381 176.094 0.087 0.000 1.051 162 V CA 1.917 64.321 62.300 0.173 0.000 1.036 162 V CB -0.706 31.193 31.823 0.127 0.000 0.654 162 V HN 0.500 nan 8.190 nan 0.000 0.451 163 K N -0.286 120.117 120.400 0.005 0.000 2.002 163 K HA -0.190 4.130 4.320 -0.001 0.000 0.209 163 K C 1.964 178.574 176.600 0.017 0.000 1.048 163 K CA 1.801 58.086 56.287 -0.002 0.000 0.930 163 K CB -0.388 32.092 32.500 -0.033 0.000 0.714 163 K HN 0.417 nan 8.250 nan 0.000 0.438 164 D N 0.082 120.476 120.400 -0.011 0.000 2.149 164 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 164 D C 1.441 177.899 176.300 0.263 0.000 0.990 164 D CA 1.171 55.204 54.000 0.055 0.000 0.839 164 D CB -0.051 40.721 40.800 -0.048 0.000 0.948 164 D HN 0.111 nan 8.370 nan 0.000 0.460 165 F N -0.013 119.911 119.950 -0.044 0.000 2.727 165 F HA 0.133 4.660 4.527 -0.000 0.000 0.302 165 F C 0.354 176.032 175.800 -0.204 0.000 1.097 165 F CA -0.484 57.431 58.000 -0.141 0.000 1.330 165 F CB -1.065 37.805 39.000 -0.218 0.000 1.084 165 F HN -0.121 nan 8.300 nan 0.000 0.578 166 N N -0.006 118.733 118.700 0.066 0.000 2.735 166 N HA -0.248 4.492 4.740 -0.001 0.000 0.248 166 N C -0.433 175.076 175.510 -0.002 0.000 1.083 166 N CA 0.311 53.369 53.050 0.014 0.000 0.703 166 N CB -1.753 36.728 38.487 -0.010 0.000 1.005 166 N HN 0.224 nan 8.380 nan 0.000 0.550 167 H N 0.168 119.302 119.070 0.107 0.000 2.886 167 H HA 0.230 4.786 4.556 -0.001 0.000 0.329 167 H C 1.413 176.725 175.328 -0.027 0.000 1.044 167 H CA 0.776 56.864 56.048 0.067 0.000 1.456 167 H CB 0.832 30.671 29.762 0.129 0.000 1.464 167 H HN 0.442 nan 8.280 nan 0.000 0.573 168 A N 4.801 127.664 122.820 0.070 0.000 2.121 168 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 168 A C 1.087 178.599 177.584 -0.119 0.000 1.154 168 A CA 0.104 52.122 52.037 -0.032 0.000 0.679 168 A CB -0.129 18.844 19.000 -0.044 0.000 0.795 168 A HN 0.417 nan 8.150 nan 0.000 0.458 169 V N 0.808 120.621 119.914 -0.168 0.000 2.763 169 V HA 0.072 4.192 4.120 -0.001 0.000 0.306 169 V C 0.389 176.314 176.094 -0.281 0.000 1.059 169 V CA -0.014 62.097 62.300 -0.316 0.000 1.138 169 V CB 0.631 32.113 31.823 -0.568 0.000 0.940 169 V HN 0.592 nan 8.190 nan 0.000 0.489 170 E N 4.166 124.147 120.200 -0.365 0.000 2.174 170 E HA 0.371 4.721 4.350 -0.001 0.000 0.282 170 E C -0.850 175.664 176.600 -0.142 0.000 0.992 170 E CA -0.729 55.514 56.400 -0.262 0.000 0.803 170 E CB 0.897 30.380 29.700 -0.361 0.000 1.090 170 E HN 0.517 nan 8.360 nan 0.000 0.396 171 I N 5.766 126.301 120.570 -0.058 0.000 2.371 171 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 171 I C -0.029 176.107 176.117 0.032 0.000 1.028 171 I CA -0.481 60.830 61.300 0.018 0.000 1.345 171 I CB 0.611 38.620 38.000 0.015 0.000 1.407 171 I HN 0.586 nan 8.210 nan 0.000 0.501 172 I N 5.335 125.910 120.570 0.009 0.000 2.389 172 I HA 0.375 4.545 4.170 -0.001 0.000 0.288 172 I C 0.598 176.805 176.117 0.151 0.000 0.999 172 I CA -0.306 61.011 61.300 0.028 0.000 1.129 172 I CB 1.640 39.575 38.000 -0.109 0.000 1.288 172 I HN 0.548 nan 8.210 nan 0.000 0.444 173 G N 7.128 116.016 108.800 0.146 0.000 2.343 173 G HA2 0.619 4.578 3.960 -0.001 0.000 0.319 173 G HA3 0.619 4.578 3.960 -0.001 0.000 0.319 173 G C -0.454 174.533 174.900 0.147 0.000 1.126 173 G CA -0.330 44.872 45.100 0.170 0.000 0.889 173 G HN 0.356 nan 8.290 nan 0.000 0.457 174 I N 1.896 122.558 120.570 0.153 0.000 2.460 174 I HA 0.238 4.407 4.170 -0.001 0.000 0.298 174 I C -0.101 176.059 176.117 0.072 0.000 0.989 174 I CA -1.014 60.353 61.300 0.112 0.000 1.173 174 I CB 1.682 39.751 38.000 0.116 0.000 1.338 174 I HN 0.376 nan 8.210 nan 0.000 0.456 175 D N 4.649 125.076 120.400 0.045 0.000 2.443 175 D HA 0.101 4.741 4.640 -0.001 0.000 0.234 175 D C 0.468 176.777 176.300 0.016 0.000 1.172 175 D CA 0.248 54.261 54.000 0.022 0.000 0.878 175 D CB 0.856 41.663 40.800 0.011 0.000 1.204 175 D HN 0.259 nan 8.370 nan 0.000 0.453 176 I N 1.290 121.861 120.570 0.003 0.000 2.668 176 I HA -0.089 4.081 4.170 -0.001 0.000 0.285 176 I C 0.243 176.350 176.117 -0.018 0.000 1.168 176 I CA -0.022 61.275 61.300 -0.005 0.000 1.424 176 I CB 0.317 38.310 38.000 -0.011 0.000 1.377 176 I HN -0.091 nan 8.210 nan 0.000 0.560 177 V N 7.917 127.815 119.914 -0.028 0.000 2.465 177 V HA 0.405 4.524 4.120 -0.001 0.000 0.279 177 V C 0.332 176.384 176.094 -0.070 0.000 1.045 177 V CA -0.528 61.748 62.300 -0.040 0.000 0.938 177 V CB 1.137 32.942 31.823 -0.031 0.000 0.986 177 V HN 0.697 nan 8.190 nan 0.000 0.467 178 R N 2.538 123.001 120.500 -0.063 0.000 2.803 178 R HA 0.514 4.854 4.340 -0.001 0.000 0.276 178 R C -0.650 175.606 176.300 -0.075 0.000 0.978 178 R CA -1.012 55.044 56.100 -0.074 0.000 0.939 178 R CB 1.799 32.065 30.300 -0.057 0.000 1.179 178 R HN 0.598 nan 8.270 nan 0.000 0.472 179 E N 0.716 120.865 120.200 -0.085 0.000 2.425 179 E HA -0.025 4.325 4.350 -0.001 0.000 0.258 179 E C 0.910 177.475 176.600 -0.059 0.000 1.151 179 E CA 0.241 56.597 56.400 -0.074 0.000 0.958 179 E CB 0.634 30.286 29.700 -0.081 0.000 0.968 179 E HN 0.774 nan 8.360 nan 0.000 0.451 180 A N 2.187 124.977 122.820 -0.050 0.000 1.978 180 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 180 A C 1.346 178.902 177.584 -0.047 0.000 1.170 180 A CA 2.165 54.176 52.037 -0.043 0.000 0.636 180 A CB -0.494 18.484 19.000 -0.036 0.000 0.810 180 A HN 0.614 nan 8.150 nan 0.000 0.448 181 D N -2.717 117.650 120.400 -0.056 0.000 2.349 181 D HA 0.301 4.941 4.640 -0.001 0.000 0.224 181 D C 1.169 177.426 176.300 -0.071 0.000 1.029 181 D CA 1.062 55.023 54.000 -0.064 0.000 0.879 181 D CB -0.358 40.398 40.800 -0.073 0.000 0.906 181 D HN 0.782 nan 8.370 nan 0.000 0.528 182 G N -0.284 108.477 108.800 -0.064 0.000 2.218 182 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 182 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 182 G C -0.021 174.842 174.900 -0.061 0.000 0.994 182 G CA -0.087 44.977 45.100 -0.060 0.000 0.637 182 G HN 0.452 nan 8.290 nan 0.000 0.505 183 L N 2.447 123.628 121.223 -0.070 0.000 2.513 183 L HA 0.669 5.009 4.340 -0.001 0.000 0.272 183 L C 1.016 177.838 176.870 -0.081 0.000 1.187 183 L CA 0.229 55.028 54.840 -0.070 0.000 0.895 183 L CB 0.278 42.287 42.059 -0.084 0.000 1.147 183 L HN 1.014 nan 8.230 nan 0.000 0.483 184 A N 5.899 128.678 122.820 -0.068 0.000 2.520 184 A HA 0.181 4.501 4.320 -0.001 0.000 0.245 184 A C 0.315 177.806 177.584 -0.154 0.000 1.072 184 A CA -0.360 51.625 52.037 -0.087 0.000 0.761 184 A CB -0.212 18.759 19.000 -0.048 0.000 1.004 184 A HN 0.682 nan 8.150 nan 0.000 0.499 185 K N 1.354 121.613 120.400 -0.235 0.000 2.448 185 K HA 0.288 4.608 4.320 -0.001 0.000 0.278 185 K C 0.051 176.319 176.600 -0.553 0.000 1.009 185 K CA 0.399 56.400 56.287 -0.476 0.000 0.995 185 K CB 0.883 33.014 32.500 -0.614 0.000 0.917 185 K HN 0.728 nan 8.250 nan 0.000 0.481 186 S N 0.686 116.041 115.700 -0.575 0.000 2.542 186 S HA 0.147 4.617 4.470 -0.001 0.000 0.276 186 S C 0.572 175.148 174.600 -0.039 0.000 1.148 186 S CA -0.642 57.445 58.200 -0.187 0.000 0.886 186 S CB 1.211 64.365 63.200 -0.076 0.000 1.109 186 S HN 0.455 nan 8.310 nan 0.000 0.458 187 S N 2.828 118.664 115.700 0.227 0.000 2.442 187 S HA -0.047 4.422 4.470 -0.001 0.000 0.236 187 S C 1.611 176.046 174.600 -0.274 0.000 1.007 187 S CA 0.920 59.158 58.200 0.064 0.000 0.965 187 S CB -0.215 63.014 63.200 0.049 0.000 0.773 187 S HN 0.694 nan 8.310 nan 0.000 0.504 188 R N 1.251 121.582 120.500 -0.282 0.000 2.299 188 R HA 0.168 4.508 4.340 -0.001 0.000 0.197 188 R C 1.254 177.314 176.300 -0.401 0.000 0.971 188 R CA 0.206 55.967 56.100 -0.565 0.000 1.030 188 R CB -0.170 29.985 30.300 -0.241 0.000 0.932 188 R HN 0.266 nan 8.270 nan 0.000 0.477 189 N N 0.605 119.169 118.700 -0.228 0.000 2.364 189 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 189 N C 1.618 177.044 175.510 -0.140 0.000 1.022 189 N CA 0.717 53.673 53.050 -0.157 0.000 0.883 189 N CB -0.142 38.258 38.487 -0.145 0.000 0.965 189 N HN 0.037 nan 8.380 nan 0.000 0.438 190 V N 0.420 120.222 119.914 -0.186 0.000 2.759 190 V HA -0.193 3.927 4.120 -0.001 0.000 0.256 190 V C 1.117 177.229 176.094 0.029 0.000 1.080 190 V CA 1.253 63.494 62.300 -0.099 0.000 1.101 190 V CB -0.600 31.156 31.823 -0.113 0.000 0.698 190 V HN 0.201 nan 8.190 nan 0.000 0.477 191 Y N 0.030 120.304 120.300 -0.043 0.000 2.509 191 Y HA 0.202 4.752 4.550 -0.001 0.000 0.293 191 Y C 1.205 177.084 175.900 -0.034 0.000 1.133 191 Y CA -0.498 57.586 58.100 -0.027 0.000 1.283 191 Y CB -0.827 37.634 38.460 0.001 0.000 1.001 191 Y HN 0.182 nan 8.280 nan 0.000 0.555 192 L N 1.226 122.491 121.223 0.070 0.000 2.416 192 L HA 0.118 4.458 4.340 -0.001 0.000 0.272 192 L C 1.109 177.956 176.870 -0.038 0.000 1.161 192 L CA -0.326 54.490 54.840 -0.041 0.000 0.845 192 L CB 0.481 42.444 42.059 -0.161 0.000 1.119 192 L HN 0.113 nan 8.230 nan 0.000 0.464 193 T N -1.257 113.272 114.554 -0.042 0.000 2.766 193 T HA 0.093 4.442 4.350 -0.001 0.000 0.295 193 T C 1.014 175.682 174.700 -0.055 0.000 1.024 193 T CA -0.551 61.530 62.100 -0.030 0.000 1.018 193 T CB 0.844 69.705 68.868 -0.011 0.000 1.002 193 T HN 0.675 nan 8.240 nan 0.000 0.532 194 E N 0.165 120.343 120.200 -0.036 0.000 2.065 194 E HA -0.284 4.065 4.350 -0.001 0.000 0.201 194 E C 2.276 178.849 176.600 -0.045 0.000 1.016 194 E CA 1.849 58.226 56.400 -0.038 0.000 0.818 194 E CB -0.182 29.504 29.700 -0.022 0.000 0.749 194 E HN 0.829 nan 8.360 nan 0.000 0.453 195 Q N 0.652 120.433 119.800 -0.032 0.000 2.079 195 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 195 Q C 1.879 177.852 176.000 -0.046 0.000 0.974 195 Q CA 1.362 57.153 55.803 -0.020 0.000 0.840 195 Q CB 0.128 28.868 28.738 0.003 0.000 0.898 195 Q HN 0.299 nan 8.270 nan 0.000 0.430 196 E N -0.022 120.119 120.200 -0.098 0.000 2.110 196 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 196 E C 2.048 178.421 176.600 -0.377 0.000 0.988 196 E CA 1.021 57.256 56.400 -0.274 0.000 0.804 196 E CB -0.088 29.391 29.700 -0.369 0.000 0.745 196 E HN 0.131 nan 8.360 nan 0.000 0.458 197 R N 1.332 121.684 120.500 -0.246 0.000 2.091 197 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 197 R C 2.124 178.342 176.300 -0.135 0.000 1.136 197 R CA 1.648 57.630 56.100 -0.197 0.000 0.959 197 R CB -0.226 29.997 30.300 -0.128 0.000 0.856 197 R HN 0.154 nan 8.270 nan 0.000 0.437 198 Q N 0.214 119.964 119.800 -0.083 0.000 2.119 198 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 198 Q C 1.959 177.974 176.000 0.025 0.000 0.972 198 Q CA 1.765 57.550 55.803 -0.031 0.000 0.847 198 Q CB -0.039 28.700 28.738 0.002 0.000 0.903 198 Q HN 0.601 nan 8.270 nan 0.000 0.433 199 E N 0.917 121.151 120.200 0.056 0.000 2.106 199 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 199 E C 1.915 178.645 176.600 0.217 0.000 0.984 199 E CA 0.829 57.362 56.400 0.221 0.000 0.806 199 E CB -0.105 29.738 29.700 0.238 0.000 0.750 199 E HN 0.302 nan 8.360 nan 0.000 0.458 200 A N 1.080 123.888 122.820 -0.020 0.000 2.070 200 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 200 A C 2.385 179.998 177.584 0.048 0.000 1.159 200 A CA 0.892 52.937 52.037 0.015 0.000 0.656 200 A CB -0.530 18.323 19.000 -0.244 0.000 0.800 200 A HN 0.120 nan 8.150 nan 0.000 0.453 201 V N -0.204 119.682 119.914 -0.048 0.000 2.688 201 V HA -0.237 3.883 4.120 -0.001 0.000 0.256 201 V C 2.078 178.090 176.094 -0.136 0.000 1.084 201 V CA 1.804 64.027 62.300 -0.127 0.000 1.103 201 V CB -1.196 30.496 31.823 -0.218 0.000 0.688 201 V HN 0.672 nan 8.190 nan 0.000 0.480 202 H N -1.010 118.114 119.070 0.090 0.000 2.547 202 H HA 0.050 4.606 4.556 -0.000 0.000 0.272 202 H C 2.062 177.498 175.328 0.180 0.000 0.989 202 H CA 0.787 56.920 56.048 0.143 0.000 1.214 202 H CB 0.233 30.050 29.762 0.091 0.000 1.389 202 H HN 0.332 nan 8.280 nan 0.000 0.577 203 L N 0.834 122.190 121.223 0.222 0.000 1.976 203 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 203 L C 2.795 179.717 176.870 0.087 0.000 1.071 203 L CA 1.954 56.888 54.840 0.157 0.000 0.746 203 L CB -0.898 41.242 42.059 0.135 0.000 0.890 203 L HN 0.271 nan 8.230 nan 0.000 0.432 204 S N -0.882 114.844 115.700 0.043 0.000 2.370 204 S HA -0.254 4.216 4.470 -0.001 0.000 0.226 204 S C 2.007 176.596 174.600 -0.018 0.000 1.033 204 S CA 1.223 59.422 58.200 -0.001 0.000 1.011 204 S CB -0.561 62.625 63.200 -0.024 0.000 0.852 204 S HN 0.373 nan 8.310 nan 0.000 0.457 205 K N 1.483 121.879 120.400 -0.007 0.000 2.103 205 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 205 K C 2.726 179.217 176.600 -0.182 0.000 1.048 205 K CA 1.560 57.816 56.287 -0.052 0.000 0.930 205 K CB -0.409 32.116 32.500 0.042 0.000 0.716 205 K HN 0.682 nan 8.250 nan 0.000 0.444 206 S N 1.049 116.691 115.700 -0.096 0.000 2.402 206 S HA -0.074 4.395 4.470 -0.001 0.000 0.229 206 S C 1.977 176.502 174.600 -0.125 0.000 1.021 206 S CA 0.730 58.817 58.200 -0.188 0.000 0.974 206 S CB -0.399 62.859 63.200 0.097 0.000 0.800 206 S HN 0.196 nan 8.310 nan 0.000 0.484 207 L N 0.515 121.698 121.223 -0.068 0.000 2.156 207 L HA 0.094 4.434 4.340 -0.001 0.000 0.208 207 L C 2.518 179.345 176.870 -0.072 0.000 1.095 207 L CA 0.801 55.606 54.840 -0.059 0.000 0.770 207 L CB -0.536 41.499 42.059 -0.039 0.000 0.914 207 L HN 0.310 nan 8.230 nan 0.000 0.439 208 L N -0.711 120.460 121.223 -0.087 0.000 2.141 208 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 208 L C 2.527 179.340 176.870 -0.094 0.000 1.094 208 L CA 0.503 55.295 54.840 -0.079 0.000 0.763 208 L CB -0.387 41.626 42.059 -0.077 0.000 0.908 208 L HN 0.260 nan 8.230 nan 0.000 0.437 209 L N 0.502 121.629 121.223 -0.161 0.000 2.017 209 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 209 L C 2.646 179.466 176.870 -0.083 0.000 1.073 209 L CA 2.109 56.847 54.840 -0.169 0.000 0.745 209 L CB -0.811 41.051 42.059 -0.329 0.000 0.894 209 L HN 0.132 nan 8.230 nan 0.000 0.432 210 A N -1.043 121.736 122.820 -0.068 0.000 1.902 210 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 210 A C 2.340 179.938 177.584 0.023 0.000 1.181 210 A CA 1.841 53.868 52.037 -0.017 0.000 0.623 210 A CB -0.748 18.236 19.000 -0.027 0.000 0.818 210 A HN 0.685 nan 8.150 nan 0.000 0.443 211 Q N -0.591 119.208 119.800 -0.001 0.000 2.084 211 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 211 Q C 2.183 178.236 176.000 0.088 0.000 0.978 211 Q CA 1.592 57.415 55.803 0.033 0.000 0.844 211 Q CB -0.336 28.397 28.738 -0.007 0.000 0.898 211 Q HN 0.606 nan 8.270 nan 0.000 0.426 212 A N 0.743 123.584 122.820 0.036 0.000 1.898 212 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 212 A C 2.058 179.670 177.584 0.046 0.000 1.181 212 A CA 1.129 53.186 52.037 0.033 0.000 0.620 212 A CB -0.720 18.279 19.000 -0.002 0.000 0.819 212 A HN 0.447 nan 8.150 nan 0.000 0.442 213 L N -2.088 119.161 121.223 0.045 0.000 2.012 213 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 213 L C 2.619 179.530 176.870 0.068 0.000 1.073 213 L CA 2.103 56.969 54.840 0.044 0.000 0.748 213 L CB -0.719 41.364 42.059 0.041 0.000 0.891 213 L HN 0.612 nan 8.230 nan 0.000 0.431 214 Y N 0.663 120.957 120.300 -0.010 0.000 2.145 214 Y HA -0.334 4.215 4.550 -0.000 0.000 0.286 214 Y C 2.789 178.688 175.900 -0.002 0.000 1.145 214 Y CA 1.856 59.955 58.100 -0.003 0.000 1.148 214 Y CB -0.169 38.290 38.460 -0.001 0.000 0.981 214 Y HN 0.110 nan 8.280 nan 0.000 0.507 215 Q N 0.278 120.165 119.800 0.145 0.000 2.112 215 Q HA -0.238 4.101 4.340 -0.001 0.000 0.206 215 Q C 1.658 177.633 176.000 -0.041 0.000 0.987 215 Q CA 2.186 58.021 55.803 0.053 0.000 0.858 215 Q CB -0.420 28.365 28.738 0.078 0.000 0.905 215 Q HN 0.550 nan 8.270 nan 0.000 0.420 216 D N -2.190 118.191 120.400 -0.031 0.000 2.363 216 D HA 0.062 4.702 4.640 -0.001 0.000 0.226 216 D C 0.524 176.782 176.300 -0.070 0.000 1.020 216 D CA 0.965 54.941 54.000 -0.039 0.000 0.892 216 D CB 0.083 40.873 40.800 -0.017 0.000 0.900 216 D HN 0.408 nan 8.370 nan 0.000 0.531 217 G N 0.394 109.118 108.800 -0.128 0.000 2.183 217 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.168 217 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.168 217 G C 0.069 174.884 174.900 -0.141 0.000 1.008 217 G CA -0.080 44.924 45.100 -0.159 0.000 0.677 217 G HN 0.325 nan 8.290 nan 0.000 0.498 218 E N 0.675 120.813 120.200 -0.102 0.000 2.344 218 E HA 0.592 4.942 4.350 -0.001 0.000 0.270 218 E C 1.369 177.943 176.600 -0.043 0.000 1.021 218 E CA -0.174 56.200 56.400 -0.044 0.000 0.887 218 E CB 0.395 30.099 29.700 0.008 0.000 0.997 218 E HN 0.193 nan 8.360 nan 0.000 0.429 219 R N 3.095 123.587 120.500 -0.014 0.000 2.531 219 R HA 0.091 4.431 4.340 -0.001 0.000 0.316 219 R C -0.232 176.095 176.300 0.046 0.000 0.955 219 R CA -0.122 55.992 56.100 0.024 0.000 1.120 219 R CB 0.216 30.514 30.300 -0.005 0.000 1.361 219 R HN 0.571 nan 8.270 nan 0.000 0.534 220 Q N 1.069 120.891 119.800 0.037 0.000 2.323 220 Q HA 0.161 4.500 4.340 -0.001 0.000 0.257 220 Q C 0.258 176.289 176.000 0.052 0.000 1.022 220 Q CA 0.002 55.832 55.803 0.044 0.000 0.919 220 Q CB 1.010 29.768 28.738 0.033 0.000 1.220 220 Q HN -0.012 nan 8.270 nan 0.000 0.427 221 S N 3.722 119.456 115.700 0.056 0.000 2.370 221 S HA -0.211 4.259 4.470 -0.001 0.000 0.226 221 S C 1.515 176.143 174.600 0.046 0.000 1.033 221 S CA 1.522 59.749 58.200 0.045 0.000 1.011 221 S CB -0.034 63.175 63.200 0.015 0.000 0.852 221 S HN 0.686 nan 8.310 nan 0.000 0.457 222 K N 1.068 121.502 120.400 0.056 0.000 2.074 222 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 222 K C 1.840 178.464 176.600 0.040 0.000 1.048 222 K CA 1.459 57.777 56.287 0.050 0.000 0.926 222 K CB -0.222 32.308 32.500 0.049 0.000 0.713 222 K HN 0.190 nan 8.250 nan 0.000 0.444 223 V N 1.391 121.327 119.914 0.038 0.000 2.358 223 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 223 V C 2.283 178.398 176.094 0.036 0.000 1.047 223 V CA 1.687 64.007 62.300 0.033 0.000 1.035 223 V CB -0.317 31.523 31.823 0.029 0.000 0.658 223 V HN 0.327 nan 8.190 nan 0.000 0.452 224 I N -0.258 120.336 120.570 0.039 0.000 2.142 224 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 224 I C 2.334 178.470 176.117 0.032 0.000 1.078 224 I CA 1.929 63.252 61.300 0.038 0.000 1.343 224 I CB -0.337 37.691 38.000 0.047 0.000 1.046 224 I HN 0.229 nan 8.210 nan 0.000 0.405 225 I N 0.669 121.258 120.570 0.032 0.000 2.208 225 I HA -0.322 3.848 4.170 -0.001 0.000 0.245 225 I C 2.075 178.214 176.117 0.036 0.000 1.097 225 I CA 1.423 62.741 61.300 0.030 0.000 1.363 225 I CB -0.487 37.531 38.000 0.031 0.000 1.051 225 I HN 0.255 nan 8.210 nan 0.000 0.413 226 D N 0.963 121.385 120.400 0.038 0.000 2.097 226 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 226 D C 2.205 178.536 176.300 0.052 0.000 0.989 226 D CA 1.269 55.293 54.000 0.040 0.000 0.827 226 D CB -0.171 40.650 40.800 0.035 0.000 0.966 226 D HN 0.284 nan 8.370 nan 0.000 0.456 227 K N 0.289 120.720 120.400 0.052 0.000 2.057 227 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 227 K C 2.181 178.839 176.600 0.096 0.000 1.050 227 K CA 0.529 56.856 56.287 0.067 0.000 0.935 227 K CB -0.045 32.483 32.500 0.047 0.000 0.715 227 K HN -0.018 nan 8.250 nan 0.000 0.439 228 V N 1.229 121.185 119.914 0.070 0.000 2.295 228 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 228 V C 2.144 178.320 176.094 0.137 0.000 1.049 228 V CA 2.126 64.480 62.300 0.090 0.000 1.024 228 V CB -0.661 31.187 31.823 0.042 0.000 0.648 228 V HN 0.390 nan 8.190 nan 0.000 0.447 229 T N -0.634 113.973 114.554 0.089 0.000 2.708 229 T HA -0.251 4.099 4.350 -0.001 0.000 0.266 229 T C 1.956 176.704 174.700 0.082 0.000 1.037 229 T CA 1.653 63.796 62.100 0.072 0.000 1.146 229 T CB -0.279 68.614 68.868 0.041 0.000 0.865 229 T HN 0.511 nan 8.240 nan 0.000 0.435 230 Q N -0.453 119.399 119.800 0.086 0.000 2.096 230 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 230 Q C 2.090 178.156 176.000 0.111 0.000 0.982 230 Q CA 1.634 57.482 55.803 0.075 0.000 0.850 230 Q CB -0.335 28.445 28.738 0.070 0.000 0.901 230 Q HN 0.651 nan 8.270 nan 0.000 0.422 231 Y N 1.218 121.558 120.300 0.066 0.000 2.128 231 Y HA -0.253 4.296 4.550 -0.001 0.000 0.284 231 Y C 1.896 177.906 175.900 0.183 0.000 1.154 231 Y CA 1.459 59.640 58.100 0.135 0.000 1.149 231 Y CB -0.184 38.329 38.460 0.089 0.000 0.976 231 Y HN 0.015 nan 8.280 nan 0.000 0.505 232 L N -0.008 121.327 121.223 0.187 0.000 2.046 232 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 232 L C 2.402 179.264 176.870 -0.014 0.000 1.077 232 L CA 1.837 56.730 54.840 0.087 0.000 0.747 232 L CB -0.598 41.528 42.059 0.112 0.000 0.896 232 L HN 0.290 nan 8.230 nan 0.000 0.432 233 E N -0.130 120.060 120.200 -0.018 0.000 2.118 233 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 233 E C 2.146 178.676 176.600 -0.117 0.000 0.992 233 E CA 1.627 57.994 56.400 -0.054 0.000 0.804 233 E CB -0.062 29.616 29.700 -0.036 0.000 0.741 233 E HN 0.518 nan 8.360 nan 0.000 0.458 234 S N -0.786 114.801 115.700 -0.189 0.000 2.562 234 S HA -0.042 4.428 4.470 -0.001 0.000 0.221 234 S C 1.114 175.356 174.600 -0.596 0.000 0.975 234 S CA 0.566 58.552 58.200 -0.356 0.000 0.918 234 S CB -0.059 62.900 63.200 -0.401 0.000 0.772 234 S HN 0.307 nan 8.310 nan 0.000 0.531 235 H N 0.558 119.409 119.070 -0.364 0.000 3.255 235 H HA 0.510 5.065 4.556 -0.001 0.000 0.256 235 H C 0.427 175.621 175.328 -0.223 0.000 1.049 235 H CA 0.136 55.895 56.048 -0.481 0.000 1.202 235 H CB 0.815 29.940 29.762 -1.061 0.000 1.497 235 H HN 0.588 nan 8.280 nan 0.000 0.503 236 I N -1.218 119.351 120.570 -0.001 0.000 2.785 236 I HA 0.393 4.563 4.170 -0.001 0.000 0.302 236 I C 0.709 176.865 176.117 0.065 0.000 1.069 236 I CA -0.825 60.547 61.300 0.120 0.000 1.045 236 I CB 2.576 40.703 38.000 0.212 0.000 1.236 236 I HN -0.044 nan 8.210 nan 0.000 0.429 237 S N 2.468 118.254 115.700 0.143 0.000 2.558 237 S HA 0.251 4.721 4.470 -0.001 0.000 0.217 237 S C 0.930 175.528 174.600 -0.003 0.000 0.975 237 S CA 0.098 58.346 58.200 0.079 0.000 0.912 237 S CB -0.400 62.874 63.200 0.124 0.000 0.776 237 S HN 0.986 nan 8.310 nan 0.000 0.526 238 G N 1.331 110.029 108.800 -0.170 0.000 2.539 238 G HA2 0.409 4.368 3.960 -0.001 0.000 0.258 238 G HA3 0.409 4.368 3.960 -0.001 0.000 0.258 238 G C -0.500 174.196 174.900 -0.339 0.000 1.202 238 G CA -0.999 43.769 45.100 -0.553 0.000 0.851 238 G HN 0.511 nan 8.290 nan 0.000 0.556 239 R N 1.276 121.611 120.500 -0.276 0.000 2.267 239 R HA 0.217 4.556 4.340 -0.001 0.000 0.319 239 R C 0.029 176.225 176.300 -0.173 0.000 1.067 239 R CA -0.440 55.560 56.100 -0.166 0.000 0.936 239 R CB 0.166 30.402 30.300 -0.107 0.000 1.006 239 R HN 0.392 nan 8.270 nan 0.000 0.452 240 I N 5.479 125.976 120.570 -0.121 0.000 2.311 240 I HA -0.002 4.168 4.170 -0.001 0.000 0.297 240 I C 0.984 177.065 176.117 -0.061 0.000 1.131 240 I CA 0.192 61.438 61.300 -0.090 0.000 1.289 240 I CB 1.004 38.971 38.000 -0.054 0.000 1.446 240 I HN 0.777 nan 8.210 nan 0.000 0.524 241 E N 4.200 124.363 120.200 -0.061 0.000 2.122 241 E HA 0.046 4.396 4.350 -0.001 0.000 0.190 241 E C 0.218 176.801 176.600 -0.030 0.000 0.977 241 E CA 0.793 57.168 56.400 -0.042 0.000 0.820 241 E CB 0.480 30.156 29.700 -0.041 0.000 0.770 241 E HN 0.572 nan 8.360 nan 0.000 0.462 242 E N 0.075 120.256 120.200 -0.033 0.000 2.321 242 E HA 0.329 4.679 4.350 -0.001 0.000 0.278 242 E C -1.503 175.078 176.600 -0.031 0.000 0.902 242 E CA -0.408 55.974 56.400 -0.031 0.000 0.758 242 E CB 2.927 32.599 29.700 -0.047 0.000 1.213 242 E HN -0.185 nan 8.360 nan 0.000 0.426 243 V N 1.360 121.261 119.914 -0.022 0.000 2.532 243 V HA 0.701 4.821 4.120 -0.001 0.000 0.294 243 V C -0.741 175.342 176.094 -0.018 0.000 1.036 243 V CA -0.528 61.758 62.300 -0.024 0.000 0.876 243 V CB 1.464 33.287 31.823 -0.000 0.000 1.012 243 V HN 0.756 nan 8.190 nan 0.000 0.432 244 A N 4.235 127.023 122.820 -0.054 0.000 2.498 244 A HA 0.967 5.287 4.320 -0.001 0.000 0.298 244 A C -1.355 176.210 177.584 -0.032 0.000 1.075 244 A CA -0.670 51.365 52.037 -0.003 0.000 0.714 244 A CB 2.389 21.382 19.000 -0.012 0.000 1.299 244 A HN 0.700 nan 8.150 nan 0.000 0.407 245 V N 2.013 121.971 119.914 0.074 0.000 2.409 245 V HA 0.514 4.633 4.120 -0.001 0.000 0.290 245 V C -1.519 174.624 176.094 0.083 0.000 1.017 245 V CA -0.285 62.028 62.300 0.023 0.000 0.841 245 V CB 0.535 32.351 31.823 -0.012 0.000 1.003 245 V HN 0.765 nan 8.190 nan 0.000 0.426 246 Y N 1.597 121.843 120.300 -0.089 0.000 2.545 246 Y HA 0.559 5.109 4.550 -0.000 0.000 0.348 246 Y C 0.777 176.812 175.900 0.226 0.000 1.002 246 Y CA -0.893 57.243 58.100 0.060 0.000 1.039 246 Y CB 2.381 40.925 38.460 0.140 0.000 1.271 246 Y HN 0.709 nan 8.280 nan 0.000 0.467 247 S N 1.438 117.297 115.700 0.266 0.000 2.573 247 S HA 0.261 4.731 4.470 -0.001 0.000 0.277 247 S C -1.108 173.703 174.600 0.353 0.000 1.346 247 S CA -0.180 58.162 58.200 0.236 0.000 1.034 247 S CB 0.500 63.762 63.200 0.103 0.000 0.879 247 S HN 0.585 nan 8.310 nan 0.000 0.528 248 Y N 2.505 122.867 120.300 0.103 0.000 2.421 248 Y HA 0.483 5.033 4.550 -0.001 0.000 0.339 248 Y C -2.347 173.515 175.900 -0.064 0.000 0.996 248 Y CA -2.131 55.940 58.100 -0.049 0.000 1.046 248 Y CB 2.498 40.870 38.460 -0.148 0.000 1.226 248 Y HN 0.539 nan 8.280 nan 0.000 0.445 249 P HA 0.071 nan 4.420 nan 0.000 0.261 249 P C -0.174 176.814 177.300 -0.521 0.000 1.352 249 P CA 0.459 62.832 63.100 -1.212 0.000 0.891 249 P CB 0.647 31.737 31.700 -1.015 0.000 1.383 250 Q N -0.389 119.268 119.800 -0.237 0.000 2.311 250 Q HA 0.081 4.421 4.340 -0.001 0.000 0.203 250 Q C 0.401 176.398 176.000 -0.006 0.000 0.954 250 Q CA 0.370 56.110 55.803 -0.105 0.000 0.885 250 Q CB -0.449 28.260 28.738 -0.049 0.000 0.963 250 Q HN -0.074 nan 8.270 nan 0.000 0.471 251 L N -0.264 121.019 121.223 0.100 0.000 3.601 251 L HA -0.161 4.178 4.340 -0.001 0.000 0.469 251 L C -1.247 175.853 176.870 0.383 0.000 1.294 251 L CA 0.454 55.481 54.840 0.313 0.000 0.829 251 L CB -2.054 40.102 42.059 0.160 0.000 1.628 251 L HN -0.036 nan 8.230 nan 0.000 0.868 252 V N -0.412 119.647 119.914 0.242 0.000 2.448 252 V HA 0.339 4.459 4.120 -0.001 0.000 0.295 252 V C 0.874 176.763 176.094 -0.343 0.000 1.025 252 V CA -1.049 61.268 62.300 0.028 0.000 0.859 252 V CB 2.026 33.843 31.823 -0.011 0.000 0.988 252 V HN 0.377 nan 8.190 nan 0.000 0.431 253 E N 3.700 123.402 120.200 -0.829 0.000 2.452 253 E HA 0.046 4.396 4.350 -0.001 0.000 0.261 253 E C -0.678 175.475 176.600 -0.744 0.000 0.987 253 E CA -0.165 55.443 56.400 -1.320 0.000 0.926 253 E CB 0.548 29.645 29.700 -1.004 0.000 0.934 253 E HN 0.523 nan 8.360 nan 0.000 0.452 254 Q N 2.717 122.139 119.800 -0.629 0.000 2.274 254 Q HA 0.217 4.557 4.340 -0.001 0.000 0.260 254 Q C 0.160 175.865 176.000 -0.493 0.000 0.974 254 Q CA -0.563 54.994 55.803 -0.410 0.000 0.876 254 Q CB 1.572 30.209 28.738 -0.168 0.000 1.297 254 Q HN 0.659 nan 8.270 nan 0.000 0.446 255 H N -0.077 118.959 119.070 -0.057 0.000 2.338 255 H HA 0.214 4.770 4.556 -0.000 0.000 0.291 255 H C -0.296 175.026 175.328 -0.010 0.000 0.989 255 H CA 0.373 56.400 56.048 -0.034 0.000 1.281 255 H CB 1.173 30.915 29.762 -0.032 0.000 1.484 255 H HN 0.436 nan 8.280 nan 0.000 0.576 256 E N 1.693 121.963 120.200 0.116 0.000 2.133 256 E HA 0.309 4.658 4.350 -0.001 0.000 0.274 256 E C -0.169 176.462 176.600 0.051 0.000 0.930 256 E CA -0.364 56.077 56.400 0.069 0.000 0.770 256 E CB 2.217 31.952 29.700 0.058 0.000 1.104 256 E HN 0.228 nan 8.360 nan 0.000 0.403 257 I N 2.840 123.446 120.570 0.061 0.000 2.416 257 I HA 0.085 4.255 4.170 -0.001 0.000 0.288 257 I C 0.644 176.814 176.117 0.089 0.000 1.051 257 I CA 0.259 61.608 61.300 0.083 0.000 1.375 257 I CB 0.597 38.687 38.000 0.149 0.000 1.407 257 I HN 0.424 nan 8.210 nan 0.000 0.516 258 T N 2.028 116.630 114.554 0.080 0.000 2.900 258 T HA 0.781 5.130 4.350 -0.001 0.000 0.303 258 T C -0.017 174.733 174.700 0.083 0.000 1.142 258 T CA -0.149 61.998 62.100 0.079 0.000 1.007 258 T CB 1.845 70.743 68.868 0.050 0.000 1.156 258 T HN 1.129 nan 8.240 nan 0.000 0.490 259 G N 1.478 110.330 108.800 0.087 0.000 2.642 259 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.231 259 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.231 259 G C -0.429 174.524 174.900 0.089 0.000 1.338 259 G CA -0.166 44.980 45.100 0.077 0.000 0.883 259 G HN 1.031 nan 8.290 nan 0.000 0.570 260 R N 0.304 120.852 120.500 0.080 0.000 2.298 260 R HA 0.600 4.940 4.340 -0.001 0.000 0.310 260 R C 0.762 177.140 176.300 0.131 0.000 1.068 260 R CA 0.030 56.184 56.100 0.090 0.000 0.957 260 R CB -0.062 30.295 30.300 0.094 0.000 1.003 260 R HN 0.858 nan 8.270 nan 0.000 0.454 261 I N 0.822 121.465 120.570 0.122 0.000 3.108 261 I HA 0.670 4.840 4.170 -0.001 0.000 0.312 261 I C -1.201 175.067 176.117 0.252 0.000 1.095 261 I CA -1.377 60.039 61.300 0.194 0.000 1.000 261 I CB 2.018 40.076 38.000 0.098 0.000 1.229 261 I HN 0.496 nan 8.210 nan 0.000 0.454 262 F N 2.377 122.346 119.950 0.032 0.000 2.540 262 F HA 0.787 5.314 4.527 -0.000 0.000 0.317 262 F C -1.549 174.242 175.800 -0.015 0.000 1.104 262 F CA -1.933 56.028 58.000 -0.064 0.000 0.913 262 F CB 0.918 39.789 39.000 -0.215 0.000 1.170 262 F HN 0.307 nan 8.300 nan 0.000 0.450 263 I N 4.193 124.674 120.570 -0.149 0.000 2.312 263 I HA 0.463 4.632 4.170 -0.001 0.000 0.290 263 I C -0.225 175.738 176.117 -0.256 0.000 1.008 263 I CA -0.477 60.698 61.300 -0.208 0.000 1.226 263 I CB 1.469 39.407 38.000 -0.104 0.000 1.371 263 I HN 0.817 nan 8.210 nan 0.000 0.468 264 S N 7.368 122.858 115.700 -0.350 0.000 2.566 264 S HA 0.867 5.336 4.470 -0.001 0.000 0.298 264 S C -0.871 173.638 174.600 -0.150 0.000 1.083 264 S CA -0.843 57.188 58.200 -0.282 0.000 0.978 264 S CB 2.014 64.922 63.200 -0.488 0.000 1.073 264 S HN 0.475 nan 8.310 nan 0.000 0.491 265 L N 1.124 122.300 121.223 -0.077 0.000 2.388 265 L HA 0.901 5.240 4.340 -0.001 0.000 0.264 265 L C -0.521 176.337 176.870 -0.020 0.000 0.998 265 L CA -1.134 53.684 54.840 -0.037 0.000 0.817 265 L CB 2.214 44.271 42.059 -0.004 0.000 1.338 265 L HN 0.956 nan 8.230 nan 0.000 0.414 266 A N 2.334 125.140 122.820 -0.023 0.000 2.381 266 A HA 0.848 5.168 4.320 -0.001 0.000 0.299 266 A C -1.213 176.350 177.584 -0.036 0.000 1.049 266 A CA -0.499 51.528 52.037 -0.017 0.000 0.715 266 A CB 1.826 20.812 19.000 -0.025 0.000 1.222 266 A HN 0.368 nan 8.150 nan 0.000 0.428 267 V N 2.173 122.064 119.914 -0.039 0.000 2.638 267 V HA 0.495 4.614 4.120 -0.001 0.000 0.306 267 V C -0.402 175.601 176.094 -0.152 0.000 1.052 267 V CA -0.770 61.444 62.300 -0.144 0.000 0.885 267 V CB 1.959 33.656 31.823 -0.210 0.000 0.999 267 V HN 0.882 nan 8.190 nan 0.000 0.424 268 K N 4.468 124.747 120.400 -0.203 0.000 2.292 268 K HA 0.554 4.873 4.320 -0.001 0.000 0.270 268 K C -0.930 175.548 176.600 -0.203 0.000 1.062 268 K CA -0.142 56.079 56.287 -0.109 0.000 0.916 268 K CB 0.104 32.573 32.500 -0.051 0.000 1.166 268 K HN 0.330 nan 8.250 nan 0.000 0.458 269 F N 1.063 121.039 119.950 0.044 0.000 2.234 269 F HA 0.189 4.716 4.527 -0.000 0.000 0.292 269 F C 2.231 178.053 175.800 0.037 0.000 1.187 269 F CA 0.145 58.170 58.000 0.041 0.000 1.128 269 F CB 0.065 39.095 39.000 0.051 0.000 1.507 269 F HN 0.614 nan 8.300 nan 0.000 0.512 270 S N -0.217 115.639 115.700 0.260 0.000 2.378 270 S HA -0.282 4.188 4.470 -0.001 0.000 0.229 270 S C 1.906 176.558 174.600 0.088 0.000 1.052 270 S CA 2.476 60.753 58.200 0.128 0.000 1.084 270 S CB -0.238 63.022 63.200 0.100 0.000 0.950 270 S HN 0.612 nan 8.310 nan 0.000 0.440 271 K N -0.844 119.618 120.400 0.103 0.000 2.443 271 K HA 0.428 4.748 4.320 -0.001 0.000 0.200 271 K C 0.284 176.987 176.600 0.171 0.000 1.278 271 K CA 0.461 56.767 56.287 0.032 0.000 0.925 271 K CB 0.353 32.768 32.500 -0.141 0.000 1.225 271 K HN 0.308 nan 8.250 nan 0.000 0.514 272 A N 2.113 125.120 122.820 0.311 0.000 2.451 272 A HA 0.209 4.529 4.320 -0.001 0.000 0.266 272 A C -0.589 177.186 177.584 0.318 0.000 1.119 272 A CA -0.034 52.241 52.037 0.397 0.000 0.786 272 A CB 0.158 19.335 19.000 0.296 0.000 1.061 272 A HN 0.337 nan 8.150 nan 0.000 0.503 273 R N 3.541 124.194 120.500 0.255 0.000 2.215 273 R HA 0.540 4.879 4.340 -0.001 0.000 0.336 273 R C -1.197 175.193 176.300 0.150 0.000 0.996 273 R CA -0.302 55.899 56.100 0.168 0.000 0.847 273 R CB 0.324 30.688 30.300 0.107 0.000 1.127 273 R HN 0.765 nan 8.270 nan 0.000 0.465 274 L N 6.529 127.850 121.223 0.164 0.000 2.331 274 L HA 0.611 4.951 4.340 -0.001 0.000 0.275 274 L C 0.194 177.116 176.870 0.087 0.000 1.022 274 L CA -1.096 53.825 54.840 0.135 0.000 0.812 274 L CB 1.688 43.866 42.059 0.199 0.000 1.257 274 L HN 0.616 nan 8.230 nan 0.000 0.435 275 I N -1.905 118.704 120.570 0.066 0.000 3.002 275 I HA 0.800 4.970 4.170 -0.001 0.000 0.310 275 I C -1.425 174.720 176.117 0.047 0.000 1.087 275 I CA -0.552 60.779 61.300 0.050 0.000 1.017 275 I CB 2.518 40.547 38.000 0.049 0.000 1.226 275 I HN 0.431 nan 8.210 nan 0.000 0.443 276 D N 1.164 121.586 120.400 0.038 0.000 2.694 276 D HA 0.461 5.101 4.640 -0.001 0.000 0.260 276 D C -1.955 174.357 176.300 0.021 0.000 1.250 276 D CA -0.281 53.737 54.000 0.029 0.000 0.763 276 D CB 2.472 43.286 40.800 0.024 0.000 1.311 276 D HN 1.003 nan 8.370 nan 0.000 0.420 277 N N 0.086 118.799 118.700 0.021 0.000 2.927 277 N HA 0.565 5.305 4.740 -0.001 0.000 0.248 277 N C -1.813 173.698 175.510 0.002 0.000 1.443 277 N CA -0.803 52.258 53.050 0.018 0.000 0.870 277 N CB 1.475 40.036 38.487 0.123 0.000 1.444 277 N HN 0.377 nan 8.380 nan 0.000 0.519 278 I N 0.468 121.032 120.570 -0.011 0.000 2.582 278 I HA 0.540 4.710 4.170 -0.001 0.000 0.292 278 I C -1.364 174.738 176.117 -0.025 0.000 1.066 278 I CA -1.122 60.159 61.300 -0.032 0.000 1.053 278 I CB 1.303 39.272 38.000 -0.053 0.000 1.241 278 I HN 0.591 nan 8.210 nan 0.000 0.421 279 I N 7.954 128.487 120.570 -0.061 0.000 2.336 279 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 279 I C -0.548 175.516 176.117 -0.088 0.000 0.991 279 I CA -0.434 60.822 61.300 -0.074 0.000 1.227 279 I CB 1.380 39.281 38.000 -0.165 0.000 1.366 279 I HN 0.373 nan 8.210 nan 0.000 0.466 280 I N 4.328 124.828 120.570 -0.116 0.000 2.865 280 I HA 0.770 4.940 4.170 -0.001 0.000 0.302 280 I C 0.262 176.281 176.117 -0.163 0.000 1.140 280 I CA -0.636 60.532 61.300 -0.221 0.000 1.021 280 I CB 2.165 39.844 38.000 -0.535 0.000 1.233 280 I HN 0.786 nan 8.210 nan 0.000 0.427 281 G N 2.748 111.489 108.800 -0.097 0.000 2.707 281 G HA2 0.246 4.206 3.960 -0.001 0.000 0.686 281 G HA3 0.246 4.206 3.960 -0.001 0.000 0.686 281 G C -0.949 173.983 174.900 0.053 0.000 1.315 281 G CA -0.274 44.848 45.100 0.036 0.000 0.832 281 G HN 1.056 nan 8.290 nan 0.000 0.573 282 A N 0.000 122.865 122.820 0.075 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 282 A CA 0.000 52.072 52.037 0.058 0.000 0.836 282 A CB 0.000 19.033 19.000 0.055 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486