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 2wzv_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDLAQAAERL IKGRRAVRAF RPDEVPEETX RAVFELAGHA PSNSNTQPWH DATA SEQUENCE VEVVSGAARD RLAEALVTAH AEERVTVDFP YREGLFQGVL QERRADFGSR DATA SEQUENCE LYAALGIARD QTDLLQGYNT ESLRFYGAPH VAXLFAPNNT EARIAGDXGI DATA SEQUENCE YAQTLXLAXT AHGIASCPQA LLSFYADTVR AELGVENRKL LXGISFGYAD DATA SEQUENCE DTAAVNGVRI PRAGLSETTR FSR 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.079 176.094 -0.025 0.000 1.182 12 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 12 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 13 D N 4.674 125.061 120.400 -0.022 0.000 2.372 13 D HA 0.302 4.942 4.640 -0.000 0.000 0.243 13 D C 1.244 177.530 176.300 -0.023 0.000 1.121 13 D CA -0.043 53.944 54.000 -0.021 0.000 0.898 13 D CB 1.319 42.108 40.800 -0.018 0.000 1.202 13 D HN 0.505 nan 8.370 nan 0.000 0.428 14 L N 2.695 123.904 121.223 -0.023 0.000 2.012 14 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 14 L C 2.305 179.160 176.870 -0.024 0.000 1.073 14 L CA 1.544 56.369 54.840 -0.025 0.000 0.748 14 L CB -0.676 41.370 42.059 -0.023 0.000 0.891 14 L HN 0.645 nan 8.230 nan 0.000 0.431 15 A N -0.458 122.350 122.820 -0.020 0.000 1.908 15 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 15 A C 2.146 179.718 177.584 -0.020 0.000 1.181 15 A CA 1.725 53.751 52.037 -0.019 0.000 0.627 15 A CB -0.483 18.507 19.000 -0.016 0.000 0.818 15 A HN 0.487 nan 8.150 nan 0.000 0.445 16 Q N -0.636 119.152 119.800 -0.021 0.000 2.079 16 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 16 Q C 2.411 178.395 176.000 -0.026 0.000 0.974 16 Q CA 1.449 57.239 55.803 -0.022 0.000 0.840 16 Q CB -0.408 28.317 28.738 -0.021 0.000 0.898 16 Q HN 0.680 nan 8.270 nan 0.000 0.430 17 A N 1.050 123.852 122.820 -0.030 0.000 1.902 17 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 17 A C 2.296 179.858 177.584 -0.037 0.000 1.181 17 A CA 1.614 53.629 52.037 -0.036 0.000 0.623 17 A CB -0.889 18.086 19.000 -0.041 0.000 0.818 17 A HN 0.399 nan 8.150 nan 0.000 0.443 18 A N -0.400 122.400 122.820 -0.034 0.000 1.933 18 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 18 A C 1.922 179.487 177.584 -0.031 0.000 1.175 18 A CA 1.743 53.760 52.037 -0.034 0.000 0.628 18 A CB -0.498 18.485 19.000 -0.029 0.000 0.814 18 A HN 0.628 nan 8.150 nan 0.000 0.444 19 E N -0.604 119.580 120.200 -0.026 0.000 2.051 19 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 19 E C 2.365 178.949 176.600 -0.026 0.000 0.991 19 E CA 1.139 57.525 56.400 -0.024 0.000 0.799 19 E CB -0.123 29.565 29.700 -0.020 0.000 0.748 19 E HN 0.528 nan 8.360 nan 0.000 0.449 20 R N 0.219 120.703 120.500 -0.028 0.000 2.073 20 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 20 R C 2.442 178.722 176.300 -0.033 0.000 1.134 20 R CA 1.125 57.208 56.100 -0.029 0.000 0.952 20 R CB -0.288 29.994 30.300 -0.031 0.000 0.850 20 R HN 0.182 nan 8.270 nan 0.000 0.433 21 L N 0.075 121.274 121.223 -0.040 0.000 2.005 21 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 21 L C 2.385 179.227 176.870 -0.045 0.000 1.072 21 L CA 1.268 56.080 54.840 -0.046 0.000 0.744 21 L CB -0.385 41.641 42.059 -0.056 0.000 0.895 21 L HN 0.164 nan 8.230 nan 0.000 0.433 22 I N -0.295 120.249 120.570 -0.043 0.000 2.252 22 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 22 I C 2.448 178.543 176.117 -0.037 0.000 1.102 22 I CA 1.452 62.726 61.300 -0.042 0.000 1.385 22 I CB -0.192 37.785 38.000 -0.038 0.000 1.064 22 I HN 0.182 nan 8.210 nan 0.000 0.414 23 K N 0.435 120.816 120.400 -0.031 0.000 2.243 23 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 23 K C 2.126 178.710 176.600 -0.026 0.000 1.051 23 K CA 0.976 57.247 56.287 -0.027 0.000 0.970 23 K CB -0.190 32.297 32.500 -0.022 0.000 0.755 23 K HN 0.375 nan 8.250 nan 0.000 0.465 24 G N 1.659 110.442 108.800 -0.027 0.000 2.421 24 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 24 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 24 G C 0.655 175.540 174.900 -0.024 0.000 1.143 24 G CA -0.087 44.999 45.100 -0.024 0.000 0.784 24 G HN 0.139 nan 8.290 nan 0.000 0.541 25 R N 0.849 121.331 120.500 -0.030 0.000 2.449 25 R HA 0.302 4.642 4.340 -0.000 0.000 0.296 25 R C -0.467 175.815 176.300 -0.030 0.000 1.047 25 R CA 0.136 56.217 56.100 -0.031 0.000 1.018 25 R CB 0.180 30.452 30.300 -0.046 0.000 0.962 25 R HN 0.157 nan 8.270 nan 0.000 0.428 26 R N 2.011 122.495 120.500 -0.025 0.000 2.808 26 R HA 0.386 4.726 4.340 -0.000 0.000 0.272 26 R C -1.101 175.186 176.300 -0.022 0.000 0.995 26 R CA -0.890 55.194 56.100 -0.027 0.000 0.917 26 R CB 2.110 32.391 30.300 -0.032 0.000 1.217 26 R HN 0.701 nan 8.270 nan 0.000 0.471 27 A N 1.942 124.752 122.820 -0.016 0.000 2.395 27 A HA 0.316 4.635 4.320 -0.000 0.000 0.286 27 A C -0.172 177.382 177.584 -0.049 0.000 1.193 27 A CA -0.201 51.837 52.037 0.002 0.000 0.852 27 A CB 0.179 19.192 19.000 0.021 0.000 1.118 27 A HN 0.331 nan 8.150 nan 0.000 0.524 28 V N 4.697 124.559 119.914 -0.087 0.000 2.407 28 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 28 V C 0.869 176.728 176.094 -0.392 0.000 1.037 28 V CA -0.268 61.860 62.300 -0.287 0.000 0.900 28 V CB 1.205 32.764 31.823 -0.440 0.000 0.983 28 V HN 0.969 nan 8.190 nan 0.000 0.459 29 R N 3.055 123.269 120.500 -0.477 0.000 2.652 29 R HA 0.639 4.979 4.340 -0.000 0.000 0.372 29 R C -0.114 175.945 176.300 -0.400 0.000 1.104 29 R CA 0.028 55.643 56.100 -0.807 0.000 1.072 29 R CB 1.193 31.013 30.300 -0.800 0.000 1.367 29 R HN 0.681 nan 8.270 nan 0.000 0.577 30 A N 0.756 123.405 122.820 -0.285 0.000 2.500 30 A HA 0.565 4.885 4.320 -0.000 0.000 0.288 30 A C -1.427 176.056 177.584 -0.169 0.000 1.045 30 A CA -0.625 51.391 52.037 -0.035 0.000 0.830 30 A CB 0.632 19.616 19.000 -0.026 0.000 1.337 30 A HN 0.126 nan 8.150 nan 0.000 0.400 31 F N 0.944 120.954 119.950 0.100 0.000 2.579 31 F HA 0.691 5.218 4.527 -0.000 0.000 0.324 31 F C 0.924 176.775 175.800 0.085 0.000 1.058 31 F CA -0.574 57.482 58.000 0.093 0.000 0.944 31 F CB 1.863 40.918 39.000 0.091 0.000 1.245 31 F HN 0.614 nan 8.300 nan 0.000 0.477 32 R N 1.911 122.588 120.500 0.296 0.000 2.577 32 R HA 0.248 4.587 4.340 -0.000 0.000 0.269 32 R C -1.670 174.744 176.300 0.189 0.000 1.084 32 R CA -1.346 54.877 56.100 0.206 0.000 1.163 32 R CB 0.312 30.730 30.300 0.196 0.000 1.100 32 R HN 0.334 nan 8.270 nan 0.000 0.547 33 P HA -0.004 nan 4.420 nan 0.000 0.236 33 P C -0.896 176.439 177.300 0.058 0.000 1.177 33 P CA 0.486 63.623 63.100 0.062 0.000 0.773 33 P CB 0.092 31.816 31.700 0.041 0.000 0.878 34 D N 1.325 121.806 120.400 0.135 0.000 2.487 34 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 34 D C 0.344 176.788 176.300 0.240 0.000 1.154 34 D CA 0.575 54.681 54.000 0.176 0.000 0.876 34 D CB 0.359 41.272 40.800 0.188 0.000 1.161 34 D HN 0.208 nan 8.370 nan 0.000 0.478 35 E N 0.864 121.174 120.200 0.182 0.000 2.373 35 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 35 E C -0.368 176.510 176.600 0.463 0.000 1.073 35 E CA -0.746 55.803 56.400 0.247 0.000 0.894 35 E CB 1.144 30.949 29.700 0.175 0.000 1.008 35 E HN 0.173 nan 8.360 nan 0.000 0.420 36 V N 4.179 124.437 119.914 0.574 0.000 2.555 36 V HA 0.091 4.211 4.120 -0.000 0.000 0.286 36 V C -1.989 174.247 176.094 0.237 0.000 1.044 36 V CA -1.487 61.030 62.300 0.363 0.000 1.026 36 V CB 0.382 32.282 31.823 0.129 0.000 0.981 36 V HN 0.603 nan 8.190 nan 0.000 0.480 37 P HA 0.074 nan 4.420 nan 0.000 0.266 37 P C 0.840 178.188 177.300 0.080 0.000 1.195 37 P CA 0.053 63.231 63.100 0.130 0.000 0.768 37 P CB 0.576 32.345 31.700 0.116 0.000 0.838 38 E N 1.345 121.580 120.200 0.059 0.000 2.118 38 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 38 E C 1.589 178.205 176.600 0.026 0.000 0.992 38 E CA 1.234 57.653 56.400 0.031 0.000 0.804 38 E CB 0.038 29.754 29.700 0.027 0.000 0.741 38 E HN 0.629 nan 8.360 nan 0.000 0.458 39 E N 0.445 120.664 120.200 0.032 0.000 2.106 39 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 39 E C 0.516 177.120 176.600 0.006 0.000 0.984 39 E CA 0.789 57.204 56.400 0.025 0.000 0.806 39 E CB 0.242 29.961 29.700 0.032 0.000 0.750 39 E HN 0.042 nan 8.360 nan 0.000 0.458 43 A N 1.241 124.047 122.820 -0.024 0.000 1.908 43 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 43 A C 1.928 179.445 177.584 -0.112 0.000 1.181 43 A CA 2.011 54.011 52.037 -0.061 0.000 0.627 43 A CB -0.626 18.303 19.000 -0.118 0.000 0.818 43 A HN 0.143 nan 8.150 nan 0.000 0.445 44 V N -1.438 118.340 119.914 -0.226 0.000 2.261 44 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 44 V C 2.309 178.203 176.094 -0.333 0.000 1.047 44 V CA 2.142 64.240 62.300 -0.337 0.000 1.015 44 V CB -0.951 30.582 31.823 -0.483 0.000 0.642 44 V HN 0.574 nan 8.190 nan 0.000 0.446 45 F N 0.260 120.124 119.950 -0.143 0.000 2.293 45 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 45 F C 2.423 178.219 175.800 -0.006 0.000 1.086 45 F CA 1.350 59.303 58.000 -0.079 0.000 1.375 45 F CB -0.295 38.669 39.000 -0.059 0.000 1.045 45 F HN 0.194 nan 8.300 nan 0.000 0.516 46 E N -0.077 120.206 120.200 0.140 0.000 2.072 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 46 E C 2.123 178.819 176.600 0.159 0.000 0.985 46 E CA 0.970 57.451 56.400 0.135 0.000 0.801 46 E CB -0.332 29.438 29.700 0.116 0.000 0.750 46 E HN 0.222 nan 8.360 nan 0.000 0.452 47 L N 1.105 122.386 121.223 0.096 0.000 2.046 47 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 47 L C 2.201 179.111 176.870 0.066 0.000 1.077 47 L CA 1.995 56.902 54.840 0.112 0.000 0.747 47 L CB -0.720 41.336 42.059 -0.005 0.000 0.896 47 L HN 0.028 nan 8.230 nan 0.000 0.432 48 A N -0.630 122.126 122.820 -0.107 0.000 1.978 48 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 48 A C 2.297 179.816 177.584 -0.108 0.000 1.170 48 A CA 1.391 53.254 52.037 -0.289 0.000 0.636 48 A CB -1.505 17.140 19.000 -0.593 0.000 0.810 48 A HN 0.535 nan 8.150 nan 0.000 0.448 49 G N -1.796 107.066 108.800 0.104 0.000 2.498 49 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 49 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 49 G C 1.221 176.179 174.900 0.096 0.000 1.119 49 G CA 0.826 46.048 45.100 0.203 0.000 0.766 49 G HN 0.755 nan 8.290 nan 0.000 0.552 50 H N 0.564 119.703 119.070 0.114 0.000 2.556 50 H HA 0.312 4.868 4.556 -0.000 0.000 0.268 50 H C 1.753 177.136 175.328 0.091 0.000 0.996 50 H CA 0.279 56.388 56.048 0.101 0.000 1.157 50 H CB -0.039 29.750 29.762 0.044 0.000 1.355 50 H HN 0.361 nan 8.280 nan 0.000 0.597 51 A N 3.298 126.190 122.820 0.120 0.000 2.531 51 A HA 0.136 4.456 4.320 -0.000 0.000 0.236 51 A C -1.598 176.153 177.584 0.278 0.000 1.062 51 A CA -0.836 51.243 52.037 0.070 0.000 0.760 51 A CB 0.099 18.974 19.000 -0.209 0.000 0.995 51 A HN 0.132 nan 8.150 nan 0.000 0.501 52 P HA 0.435 nan 4.420 nan 0.000 0.277 52 P C -0.437 177.052 177.300 0.314 0.000 1.271 52 P CA -0.109 63.126 63.100 0.225 0.000 0.795 52 P CB 1.163 32.943 31.700 0.132 0.000 1.101 53 S N -1.566 114.261 115.700 0.212 0.000 2.587 53 S HA 0.274 4.744 4.470 -0.000 0.000 0.269 53 S C -0.694 173.950 174.600 0.074 0.000 1.154 53 S CA -1.107 57.195 58.200 0.170 0.000 0.824 53 S CB 0.211 63.474 63.200 0.106 0.000 1.118 53 S HN 0.388 nan 8.310 nan 0.000 0.462 54 N N 1.565 120.295 118.700 0.049 0.000 2.414 54 N HA 0.079 4.819 4.740 -0.000 0.000 0.268 54 N C 0.008 175.518 175.510 -0.000 0.000 1.286 54 N CA 0.877 53.941 53.050 0.023 0.000 0.896 54 N CB 0.422 38.920 38.487 0.017 0.000 1.093 54 N HN 0.779 nan 8.380 nan 0.000 0.480 55 S N 1.851 117.554 115.700 0.004 0.000 3.445 55 S HA -0.264 4.206 4.470 -0.000 0.000 0.319 55 S C 0.661 175.249 174.600 -0.020 0.000 1.209 55 S CA 1.067 59.263 58.200 -0.007 0.000 0.934 55 S CB -1.405 61.786 63.200 -0.015 0.000 0.999 55 S HN 0.919 nan 8.310 nan 0.000 0.582 56 N N -0.614 118.079 118.700 -0.012 0.000 2.714 56 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 56 N C 0.821 176.267 175.510 -0.107 0.000 1.117 56 N CA 2.032 55.065 53.050 -0.028 0.000 0.719 56 N CB -1.725 36.758 38.487 -0.007 0.000 1.081 56 N HN 0.879 nan 8.380 nan 0.000 0.557 57 T N -3.500 110.972 114.554 -0.137 0.000 2.881 57 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 57 T C 0.708 175.175 174.700 -0.390 0.000 1.068 57 T CA 1.356 63.336 62.100 -0.200 0.000 1.131 57 T CB -0.314 68.467 68.868 -0.145 0.000 0.871 57 T HN 0.526 nan 8.240 nan 0.000 0.479 58 Q N 1.299 120.706 119.800 -0.654 0.000 2.447 58 Q HA -0.109 4.231 4.340 -0.000 0.000 0.348 58 Q C -1.755 173.411 176.000 -1.391 0.000 1.421 58 Q CA 0.317 55.195 55.803 -1.542 0.000 0.978 58 Q CB -1.270 26.903 28.738 -0.941 0.000 1.191 58 Q HN 0.523 nan 8.270 nan 0.000 0.371 59 P HA -0.145 nan 4.420 nan 0.000 0.237 59 P C -0.129 177.049 177.300 -0.202 0.000 1.178 59 P CA 0.722 63.602 63.100 -0.367 0.000 0.766 59 P CB -0.179 31.446 31.700 -0.125 0.000 0.876 60 W N 1.086 122.336 121.300 -0.084 0.000 2.253 60 W HA 0.368 5.028 4.660 -0.000 0.000 0.322 60 W C -0.030 176.441 176.519 -0.080 0.000 1.342 60 W CA -0.809 56.436 57.345 -0.167 0.000 1.218 60 W CB -0.781 28.330 29.460 -0.582 0.000 1.205 60 W HN 0.039 nan 8.180 nan 0.000 0.551 61 H N 2.906 122.066 119.070 0.149 0.000 2.646 61 H HA 0.558 5.114 4.556 -0.000 0.000 0.328 61 H C -1.507 173.943 175.328 0.203 0.000 0.998 61 H CA -0.970 55.156 56.048 0.130 0.000 1.225 61 H CB 1.011 30.830 29.762 0.095 0.000 1.457 61 H HN 0.420 nan 8.280 nan 0.000 0.505 62 V N 5.706 125.415 119.914 -0.343 0.000 2.384 62 V HA 0.251 4.370 4.120 -0.000 0.000 0.287 62 V C -0.239 175.717 176.094 -0.230 0.000 1.020 62 V CA -0.811 61.411 62.300 -0.131 0.000 0.850 62 V CB 1.433 33.269 31.823 0.022 0.000 0.987 62 V HN 0.776 nan 8.190 nan 0.000 0.436 63 E N 3.821 124.014 120.200 -0.011 0.000 2.092 63 E HA 0.398 4.748 4.350 -0.000 0.000 0.271 63 E C -1.007 175.583 176.600 -0.017 0.000 0.919 63 E CA -0.367 56.035 56.400 0.004 0.000 0.760 63 E CB 2.261 32.080 29.700 0.197 0.000 1.106 63 E HN 0.416 nan 8.360 nan 0.000 0.408 64 V N 3.667 123.508 119.914 -0.121 0.000 2.394 64 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 64 V C 0.127 176.170 176.094 -0.084 0.000 1.031 64 V CA -0.744 61.477 62.300 -0.133 0.000 0.881 64 V CB 1.542 33.149 31.823 -0.360 0.000 0.982 64 V HN 0.333 nan 8.190 nan 0.000 0.451 65 V N 3.902 123.770 119.914 -0.077 0.000 2.540 65 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 65 V C -0.018 176.022 176.094 -0.091 0.000 1.035 65 V CA -0.180 62.072 62.300 -0.080 0.000 0.873 65 V CB 1.720 33.490 31.823 -0.089 0.000 0.992 65 V HN 0.913 nan 8.190 nan 0.000 0.428 66 S N 1.608 117.286 115.700 -0.036 0.000 2.697 66 S HA 0.912 5.382 4.470 -0.000 0.000 0.289 66 S C 0.540 175.117 174.600 -0.039 0.000 1.149 66 S CA 0.038 58.226 58.200 -0.021 0.000 0.850 66 S CB 1.683 64.956 63.200 0.122 0.000 1.151 66 S HN 1.690 nan 8.310 nan 0.000 0.491 67 G N 1.577 110.341 108.800 -0.061 0.000 2.594 67 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.297 67 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.297 67 G C 1.151 176.037 174.900 -0.023 0.000 1.273 67 G CA 0.740 45.817 45.100 -0.038 0.000 0.974 67 G HN 1.477 nan 8.290 nan 0.000 0.552 68 A N -0.682 122.132 122.820 -0.010 0.000 1.940 68 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 68 A C 3.048 180.636 177.584 0.006 0.000 1.176 68 A CA 3.658 55.694 52.037 -0.002 0.000 0.631 68 A CB -1.078 17.922 19.000 0.000 0.000 0.814 68 A HN 2.268 nan 8.150 nan 0.000 0.446 69 A N -0.218 122.606 122.820 0.007 0.000 1.902 69 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 69 A C 2.289 179.892 177.584 0.031 0.000 1.181 69 A CA 1.763 53.810 52.037 0.016 0.000 0.623 69 A CB -0.532 18.474 19.000 0.010 0.000 0.818 69 A HN 0.509 nan 8.150 nan 0.000 0.443 70 R N 0.093 120.603 120.500 0.015 0.000 2.081 70 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 70 R C 1.219 177.597 176.300 0.129 0.000 1.131 70 R CA 2.093 58.221 56.100 0.048 0.000 0.960 70 R CB -0.764 29.502 30.300 -0.055 0.000 0.856 70 R HN 0.445 nan 8.270 nan 0.000 0.436 71 D N 0.518 120.951 120.400 0.055 0.000 2.104 71 D HA -0.147 4.492 4.640 -0.000 0.000 0.194 71 D C 2.180 178.496 176.300 0.026 0.000 0.994 71 D CA 1.244 55.264 54.000 0.033 0.000 0.830 71 D CB -0.246 40.556 40.800 0.004 0.000 0.959 71 D HN 0.306 nan 8.370 nan 0.000 0.452 72 R N -0.096 120.422 120.500 0.030 0.000 2.096 72 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 72 R C 2.284 178.607 176.300 0.038 0.000 1.127 72 R CA 0.467 56.581 56.100 0.024 0.000 0.968 72 R CB -0.417 29.897 30.300 0.024 0.000 0.861 72 R HN 0.151 nan 8.270 nan 0.000 0.440 73 L N 0.891 122.165 121.223 0.085 0.000 2.017 73 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 73 L C 2.272 179.200 176.870 0.095 0.000 1.073 73 L CA 1.931 56.851 54.840 0.134 0.000 0.745 73 L CB -0.723 41.462 42.059 0.211 0.000 0.894 73 L HN 0.111 nan 8.230 nan 0.000 0.432 74 A N -0.748 122.105 122.820 0.056 0.000 1.883 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 74 A C 2.139 179.599 177.584 -0.207 0.000 1.186 74 A CA 1.795 53.670 52.037 -0.271 0.000 0.624 74 A CB -0.627 18.179 19.000 -0.324 0.000 0.822 74 A HN 0.530 nan 8.150 nan 0.000 0.444 75 E N -0.092 120.043 120.200 -0.109 0.000 2.106 75 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 75 E C 2.306 178.857 176.600 -0.081 0.000 0.984 75 E CA 1.227 57.571 56.400 -0.093 0.000 0.806 75 E CB -0.701 28.965 29.700 -0.056 0.000 0.750 75 E HN 0.581 nan 8.360 nan 0.000 0.458 76 A N 0.969 123.759 122.820 -0.050 0.000 1.933 76 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 76 A C 2.374 179.915 177.584 -0.071 0.000 1.175 76 A CA 0.965 52.983 52.037 -0.032 0.000 0.628 76 A CB -0.606 18.402 19.000 0.012 0.000 0.814 76 A HN 0.181 nan 8.150 nan 0.000 0.444 77 L N -0.692 120.461 121.223 -0.116 0.000 2.027 77 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 77 L C 2.530 179.208 176.870 -0.320 0.000 1.074 77 L CA 0.993 55.697 54.840 -0.227 0.000 0.745 77 L CB -0.602 41.321 42.059 -0.226 0.000 0.898 77 L HN 0.231 nan 8.230 nan 0.000 0.433 78 V N -0.402 119.360 119.914 -0.254 0.000 2.287 78 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 78 V C 2.566 178.593 176.094 -0.111 0.000 1.053 78 V CA 2.439 64.618 62.300 -0.202 0.000 1.027 78 V CB -0.837 30.878 31.823 -0.180 0.000 0.646 78 V HN 0.493 nan 8.190 nan 0.000 0.447 79 T N 0.340 114.836 114.554 -0.097 0.000 2.708 79 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 79 T C 2.089 176.755 174.700 -0.057 0.000 1.037 79 T CA 1.616 63.682 62.100 -0.057 0.000 1.146 79 T CB -0.492 68.352 68.868 -0.040 0.000 0.865 79 T HN 0.573 nan 8.240 nan 0.000 0.435 80 A N 1.576 124.343 122.820 -0.089 0.000 1.908 80 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 80 A C 2.170 179.703 177.584 -0.086 0.000 1.181 80 A CA 1.977 53.980 52.037 -0.058 0.000 0.627 80 A CB -1.012 17.967 19.000 -0.034 0.000 0.818 80 A HN 0.715 nan 8.150 nan 0.000 0.445 81 H N -0.039 118.790 119.070 -0.402 0.000 2.353 81 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 81 H C 2.241 177.533 175.328 -0.061 0.000 1.090 81 H CA 1.719 57.598 56.048 -0.282 0.000 1.327 81 H CB -0.226 29.305 29.762 -0.386 0.000 1.383 81 H HN 0.398 nan 8.280 nan 0.000 0.508 82 A N 1.136 123.921 122.820 -0.058 0.000 1.933 82 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 82 A C 2.125 179.663 177.584 -0.076 0.000 1.175 82 A CA 1.612 53.610 52.037 -0.065 0.000 0.628 82 A CB -0.374 18.623 19.000 -0.004 0.000 0.814 82 A HN 0.628 nan 8.150 nan 0.000 0.444 83 E N -0.309 119.865 120.200 -0.043 0.000 2.489 83 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 83 E C -0.393 176.205 176.600 -0.005 0.000 1.057 83 E CA 0.112 56.502 56.400 -0.018 0.000 0.866 83 E CB 0.125 29.825 29.700 0.001 0.000 0.916 83 E HN 0.394 nan 8.360 nan 0.000 0.500 84 E N 0.251 120.441 120.200 -0.015 0.000 2.586 84 E HA -0.245 4.105 4.350 -0.000 0.000 0.259 84 E C -0.413 176.241 176.600 0.090 0.000 1.107 84 E CA 0.623 57.037 56.400 0.023 0.000 0.754 84 E CB -1.626 28.065 29.700 -0.015 0.000 1.335 84 E HN 0.376 nan 8.360 nan 0.000 0.411 85 R N 0.488 121.079 120.500 0.151 0.000 4.138 85 R HA 0.218 4.558 4.340 -0.000 0.000 0.206 85 R C 0.085 176.532 176.300 0.245 0.000 1.667 85 R CA -0.201 55.994 56.100 0.159 0.000 1.481 85 R CB 0.313 30.692 30.300 0.131 0.000 1.388 85 R HN -0.132 nan 8.270 nan 0.000 0.776 86 V N 2.058 122.049 119.914 0.128 0.000 2.479 86 V HA 0.039 4.159 4.120 -0.000 0.000 0.281 86 V C 0.972 177.042 176.094 -0.040 0.000 1.031 86 V CA 0.335 62.606 62.300 -0.049 0.000 1.038 86 V CB 1.129 32.880 31.823 -0.120 0.000 0.981 86 V HN 0.597 nan 8.190 nan 0.000 0.478 87 T N 1.655 116.178 114.554 -0.052 0.000 3.585 87 T HA 0.328 4.677 4.350 -0.000 0.000 0.252 87 T C -0.539 174.158 174.700 -0.005 0.000 1.382 87 T CA -0.406 61.694 62.100 0.000 0.000 1.584 87 T CB 0.605 69.510 68.868 0.063 0.000 0.892 87 T HN 0.346 nan 8.240 nan 0.000 0.671 88 V N 1.614 121.505 119.914 -0.038 0.000 2.583 88 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 88 V C 0.420 176.505 176.094 -0.015 0.000 1.051 88 V CA 0.069 62.379 62.300 0.016 0.000 1.010 88 V CB 1.066 32.886 31.823 -0.005 0.000 0.988 88 V HN 0.618 nan 8.190 nan 0.000 0.478 89 D N 4.371 124.753 120.400 -0.030 0.000 2.271 89 D HA 0.065 4.705 4.640 -0.000 0.000 0.206 89 D C 0.001 176.016 176.300 -0.477 0.000 0.967 89 D CA 1.135 54.970 54.000 -0.275 0.000 0.867 89 D CB 0.145 40.705 40.800 -0.400 0.000 0.960 89 D HN 0.493 nan 8.370 nan 0.000 0.509 90 F N 2.621 122.608 119.950 0.062 0.000 2.361 90 F HA 0.313 4.840 4.527 -0.000 0.000 0.364 90 F C -1.600 174.225 175.800 0.042 0.000 1.117 90 F CA -2.169 55.864 58.000 0.056 0.000 1.071 90 F CB 0.957 40.001 39.000 0.073 0.000 1.188 90 F HN -0.233 nan 8.300 nan 0.000 0.464 91 P HA 0.028 nan 4.420 nan 0.000 0.274 91 P C -0.934 176.442 177.300 0.127 0.000 1.237 91 P CA -0.294 62.860 63.100 0.091 0.000 0.793 91 P CB 0.838 32.566 31.700 0.046 0.000 0.977 92 Y N 1.267 121.550 120.300 -0.028 0.000 2.326 92 Y HA 0.261 4.811 4.550 -0.000 0.000 0.333 92 Y C 0.832 176.702 175.900 -0.048 0.000 1.240 92 Y CA -0.184 57.886 58.100 -0.052 0.000 1.365 92 Y CB 0.753 39.164 38.460 -0.082 0.000 1.289 92 Y HN 0.318 nan 8.280 nan 0.000 0.548 93 R N 4.308 124.400 120.500 -0.680 0.000 2.437 93 R HA 0.221 4.561 4.340 -0.000 0.000 0.310 93 R C -0.834 175.090 176.300 -0.627 0.000 0.955 93 R CA -0.651 55.169 56.100 -0.466 0.000 0.851 93 R CB 0.834 30.947 30.300 -0.312 0.000 1.161 93 R HN 0.831 nan 8.270 nan 0.000 0.446 94 E N 2.275 122.316 120.200 -0.266 0.000 2.502 94 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 94 E C 0.376 176.883 176.600 -0.155 0.000 0.974 94 E CA 1.473 57.795 56.400 -0.131 0.000 0.936 94 E CB 0.354 30.038 29.700 -0.028 0.000 0.926 94 E HN 0.904 nan 8.360 nan 0.000 0.459 95 G N 1.835 110.584 108.800 -0.084 0.000 2.160 95 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.251 95 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.251 95 G C 1.005 175.832 174.900 -0.122 0.000 1.008 95 G CA 0.626 45.694 45.100 -0.054 0.000 0.724 95 G HN 0.728 nan 8.290 nan 0.000 0.514 96 L N -1.935 119.094 121.223 -0.325 0.000 2.021 96 L HA 0.378 4.718 4.340 -0.000 0.000 0.215 96 L C 1.578 178.294 176.870 -0.256 0.000 1.074 96 L CA 2.600 57.142 54.840 -0.497 0.000 0.760 96 L CB -1.014 40.440 42.059 -1.010 0.000 0.889 96 L HN 0.545 nan 8.230 nan 0.000 0.433 97 F N 0.302 120.287 119.950 0.058 0.000 2.359 97 F HA 0.687 5.214 4.527 -0.000 0.000 0.370 97 F C 0.222 176.056 175.800 0.056 0.000 1.077 97 F CA -1.557 56.482 58.000 0.064 0.000 1.136 97 F CB 0.560 39.618 39.000 0.097 0.000 1.387 97 F HN 0.364 nan 8.300 nan 0.000 0.468 98 Q N 0.609 120.528 119.800 0.199 0.000 2.306 98 Q HA 0.672 5.012 4.340 -0.000 0.000 0.265 98 Q C 0.816 176.874 176.000 0.097 0.000 1.022 98 Q CA -0.364 55.511 55.803 0.120 0.000 0.853 98 Q CB 2.562 31.344 28.738 0.074 0.000 1.327 98 Q HN 0.787 nan 8.270 nan 0.000 0.449 99 G N 0.490 109.334 108.800 0.073 0.000 2.622 99 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.307 99 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.307 99 G C 0.804 175.732 174.900 0.046 0.000 1.226 99 G CA 0.231 45.362 45.100 0.051 0.000 0.997 99 G HN 0.577 nan 8.290 nan 0.000 0.551 100 V N 1.632 121.565 119.914 0.032 0.000 2.469 100 V HA -0.095 4.025 4.120 -0.000 0.000 0.251 100 V C 2.934 179.032 176.094 0.007 0.000 1.064 100 V CA 2.881 65.191 62.300 0.016 0.000 1.066 100 V CB -0.513 31.314 31.823 0.007 0.000 0.667 100 V HN 0.515 nan 8.190 nan 0.000 0.461 101 L N -0.570 120.668 121.223 0.026 0.000 2.046 101 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 101 L C 2.608 179.448 176.870 -0.051 0.000 1.077 101 L CA 1.927 56.762 54.840 -0.010 0.000 0.747 101 L CB -0.825 41.299 42.059 0.109 0.000 0.896 101 L HN 0.378 nan 8.230 nan 0.000 0.432 102 Q N 0.853 120.689 119.800 0.060 0.000 2.079 102 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 102 Q C 1.941 177.957 176.000 0.025 0.000 0.974 102 Q CA 1.677 57.526 55.803 0.076 0.000 0.840 102 Q CB -0.086 28.729 28.738 0.130 0.000 0.898 102 Q HN 0.455 nan 8.270 nan 0.000 0.430 103 E N -0.316 119.895 120.200 0.019 0.000 2.058 103 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 103 E C 2.172 178.769 176.600 -0.005 0.000 0.997 103 E CA 1.252 57.658 56.400 0.011 0.000 0.801 103 E CB -0.125 29.581 29.700 0.010 0.000 0.746 103 E HN 0.299 nan 8.360 nan 0.000 0.450 104 R N 0.387 120.868 120.500 -0.030 0.000 2.081 104 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 104 R C 2.513 178.793 176.300 -0.032 0.000 1.131 104 R CA 1.406 57.480 56.100 -0.044 0.000 0.960 104 R CB -0.268 29.982 30.300 -0.084 0.000 0.856 104 R HN 0.062 nan 8.270 nan 0.000 0.436 105 R N 0.737 121.184 120.500 -0.089 0.000 2.081 105 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 105 R C 2.163 178.500 176.300 0.062 0.000 1.131 105 R CA 1.545 57.622 56.100 -0.038 0.000 0.960 105 R CB -0.239 29.965 30.300 -0.159 0.000 0.856 105 R HN 0.226 nan 8.270 nan 0.000 0.436 106 A N 0.790 123.627 122.820 0.029 0.000 1.902 106 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 106 A C 1.843 179.418 177.584 -0.015 0.000 1.181 106 A CA 1.953 54.001 52.037 0.018 0.000 0.623 106 A CB -0.805 18.212 19.000 0.027 0.000 0.818 106 A HN 0.623 nan 8.150 nan 0.000 0.443 107 D N -1.542 118.859 120.400 0.001 0.000 2.117 107 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 107 D C 1.670 177.957 176.300 -0.022 0.000 0.987 107 D CA 1.567 55.561 54.000 -0.010 0.000 0.829 107 D CB -0.235 40.569 40.800 0.006 0.000 0.961 107 D HN 0.385 nan 8.370 nan 0.000 0.460 108 F N 0.900 120.782 119.950 -0.113 0.000 2.075 108 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 108 F C 2.186 177.861 175.800 -0.208 0.000 1.113 108 F CA 2.206 60.124 58.000 -0.137 0.000 1.218 108 F CB -0.893 38.029 39.000 -0.130 0.000 0.984 108 F HN 0.006 nan 8.300 nan 0.000 0.472 109 G N -0.429 108.015 108.800 -0.593 0.000 2.469 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 109 G C 1.785 176.208 174.900 -0.796 0.000 1.150 109 G CA 1.129 45.701 45.100 -0.881 0.000 0.763 109 G HN 0.472 nan 8.290 nan 0.000 0.561 110 S N 0.239 115.721 115.700 -0.364 0.000 2.356 110 S HA -0.079 4.391 4.470 -0.000 0.000 0.223 110 S C 2.410 176.885 174.600 -0.209 0.000 1.032 110 S CA 1.175 59.261 58.200 -0.189 0.000 1.005 110 S CB -0.192 62.957 63.200 -0.085 0.000 0.867 110 S HN 0.419 nan 8.310 nan 0.000 0.449 111 R N 0.395 120.749 120.500 -0.244 0.000 2.075 111 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 111 R C 2.347 178.489 176.300 -0.262 0.000 1.126 111 R CA 1.041 57.026 56.100 -0.192 0.000 0.963 111 R CB -0.527 29.697 30.300 -0.127 0.000 0.858 111 R HN 0.269 nan 8.270 nan 0.000 0.435 112 L N -0.111 120.812 121.223 -0.499 0.000 2.017 112 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 112 L C 1.809 178.493 176.870 -0.310 0.000 1.073 112 L CA 1.773 56.308 54.840 -0.508 0.000 0.745 112 L CB -0.502 41.018 42.059 -0.899 0.000 0.894 112 L HN 0.075 nan 8.230 nan 0.000 0.432 113 Y N -0.000 120.117 120.300 -0.304 0.000 2.242 113 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 113 Y C 2.613 178.410 175.900 -0.171 0.000 1.137 113 Y CA 0.596 58.551 58.100 -0.240 0.000 1.181 113 Y CB -1.594 36.753 38.460 -0.189 0.000 0.989 113 Y HN 0.313 nan 8.280 nan 0.000 0.527 114 A N 0.137 122.954 122.820 -0.005 0.000 1.902 114 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 114 A C 2.516 180.076 177.584 -0.040 0.000 1.181 114 A CA 1.902 53.925 52.037 -0.024 0.000 0.623 114 A CB -1.133 17.844 19.000 -0.039 0.000 0.818 114 A HN 0.363 nan 8.150 nan 0.000 0.443 115 A N -0.581 122.200 122.820 -0.065 0.000 1.969 115 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 115 A C 2.043 179.595 177.584 -0.053 0.000 1.169 115 A CA 1.329 53.330 52.037 -0.060 0.000 0.635 115 A CB -0.482 18.473 19.000 -0.075 0.000 0.810 115 A HN 0.462 nan 8.150 nan 0.000 0.445 116 L N -1.257 119.926 121.223 -0.066 0.000 2.395 116 L HA 0.124 4.464 4.340 -0.000 0.000 0.218 116 L C 1.679 178.525 176.870 -0.039 0.000 1.130 116 L CA 0.587 55.389 54.840 -0.063 0.000 0.826 116 L CB -0.274 41.704 42.059 -0.135 0.000 0.941 116 L HN 0.571 nan 8.230 nan 0.000 0.451 117 G N 1.122 109.903 108.800 -0.033 0.000 2.198 117 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 117 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 117 G C -0.001 174.877 174.900 -0.037 0.000 1.042 117 G CA 0.087 45.171 45.100 -0.027 0.000 0.791 117 G HN 0.313 nan 8.290 nan 0.000 0.502 118 I N 0.213 120.749 120.570 -0.056 0.000 2.530 118 I HA 0.706 4.875 4.170 -0.000 0.000 0.297 118 I C 0.542 176.586 176.117 -0.121 0.000 1.011 118 I CA -0.853 60.383 61.300 -0.107 0.000 1.107 118 I CB 2.118 40.009 38.000 -0.181 0.000 1.285 118 I HN 0.252 nan 8.210 nan 0.000 0.436 119 A N 3.590 126.333 122.820 -0.128 0.000 2.312 119 A HA 0.689 5.009 4.320 -0.000 0.000 0.326 119 A C 1.185 178.656 177.584 -0.188 0.000 1.172 119 A CA -0.241 51.731 52.037 -0.109 0.000 0.821 119 A CB 1.084 20.047 19.000 -0.061 0.000 1.166 119 A HN 0.918 nan 8.150 nan 0.000 0.493 120 R N 1.135 121.539 120.500 -0.159 0.000 2.226 120 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 120 R C 0.944 177.176 176.300 -0.113 0.000 1.161 120 R CA 2.443 58.442 56.100 -0.168 0.000 0.997 120 R CB -1.211 29.077 30.300 -0.021 0.000 0.870 120 R HN 0.964 nan 8.270 nan 0.000 0.465 121 D N -0.637 119.717 120.400 -0.077 0.000 2.340 121 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 121 D C 0.371 176.638 176.300 -0.056 0.000 1.039 121 D CA 0.196 54.166 54.000 -0.050 0.000 0.866 121 D CB -0.137 40.646 40.800 -0.029 0.000 0.913 121 D HN 0.618 nan 8.370 nan 0.000 0.523 122 Q N 0.755 120.504 119.800 -0.084 0.000 3.150 122 Q HA 0.174 4.514 4.340 -0.000 0.000 0.297 122 Q C 0.539 176.499 176.000 -0.067 0.000 1.382 122 Q CA -0.186 55.575 55.803 -0.069 0.000 1.059 122 Q CB 0.351 29.044 28.738 -0.074 0.000 1.559 122 Q HN 0.107 nan 8.270 nan 0.000 0.548 123 T N 0.501 115.030 114.554 -0.042 0.000 2.649 123 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 123 T C 0.911 175.611 174.700 -0.001 0.000 1.036 123 T CA 1.834 63.923 62.100 -0.019 0.000 1.157 123 T CB -0.045 68.820 68.868 -0.004 0.000 0.861 123 T HN 0.471 nan 8.240 nan 0.000 0.445 124 D N 0.769 121.169 120.400 0.000 0.000 2.144 124 D HA 0.027 4.667 4.640 -0.000 0.000 0.200 124 D C 2.097 178.408 176.300 0.018 0.000 0.978 124 D CA 0.585 54.593 54.000 0.013 0.000 0.833 124 D CB -0.399 40.406 40.800 0.008 0.000 0.961 124 D HN 0.319 nan 8.370 nan 0.000 0.470 125 L N -0.060 121.164 121.223 0.002 0.000 2.109 125 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 125 L C 2.342 179.235 176.870 0.038 0.000 1.086 125 L CA 0.481 55.327 54.840 0.011 0.000 0.760 125 L CB -0.246 41.800 42.059 -0.022 0.000 0.910 125 L HN 0.048 nan 8.230 nan 0.000 0.437 126 L N -0.820 120.403 121.223 0.000 0.000 2.083 126 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 126 L C 2.831 179.787 176.870 0.143 0.000 1.083 126 L CA 1.028 55.897 54.840 0.048 0.000 0.752 126 L CB -0.479 41.559 42.059 -0.034 0.000 0.899 126 L HN 0.341 nan 8.230 nan 0.000 0.433 127 Q N -0.248 119.607 119.800 0.093 0.000 2.046 127 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 127 Q C 2.319 178.355 176.000 0.059 0.000 0.975 127 Q CA 1.731 57.590 55.803 0.093 0.000 0.836 127 Q CB -0.545 28.244 28.738 0.085 0.000 0.896 127 Q HN 0.592 nan 8.270 nan 0.000 0.428 128 G N 0.175 109.013 108.800 0.064 0.000 2.446 128 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 128 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 128 G C 1.353 176.292 174.900 0.065 0.000 1.168 128 G CA 1.007 46.136 45.100 0.049 0.000 0.771 128 G HN 0.414 nan 8.290 nan 0.000 0.551 129 Y N 1.934 122.247 120.300 0.021 0.000 2.145 129 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 129 Y C 2.576 178.501 175.900 0.041 0.000 1.145 129 Y CA 1.978 60.116 58.100 0.063 0.000 1.148 129 Y CB -0.319 38.197 38.460 0.093 0.000 0.981 129 Y HN 0.138 nan 8.280 nan 0.000 0.507 130 N N -0.580 118.040 118.700 -0.134 0.000 2.309 130 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 130 N C 1.641 176.915 175.510 -0.394 0.000 1.018 130 N CA 1.592 54.468 53.050 -0.292 0.000 0.876 130 N CB -0.261 38.190 38.487 -0.061 0.000 0.972 130 N HN 0.425 nan 8.380 nan 0.000 0.434 131 T N 0.829 115.206 114.554 -0.295 0.000 2.777 131 T HA -0.126 4.223 4.350 -0.000 0.000 0.266 131 T C 1.771 176.269 174.700 -0.335 0.000 1.040 131 T CA 1.088 63.002 62.100 -0.310 0.000 1.141 131 T CB -0.078 68.688 68.868 -0.171 0.000 0.868 131 T HN 0.181 nan 8.240 nan 0.000 0.444 132 E N 1.299 121.325 120.200 -0.289 0.000 2.153 132 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 132 E C 2.339 178.626 176.600 -0.522 0.000 0.988 132 E CA 0.990 57.223 56.400 -0.277 0.000 0.811 132 E CB -0.439 29.203 29.700 -0.097 0.000 0.746 132 E HN 0.332 nan 8.360 nan 0.000 0.466 133 S N -0.049 115.200 115.700 -0.752 0.000 2.382 133 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 133 S C 1.797 175.932 174.600 -0.775 0.000 1.027 133 S CA 0.997 58.514 58.200 -1.139 0.000 0.991 133 S CB -0.224 62.501 63.200 -0.793 0.000 0.823 133 S HN 0.290 nan 8.310 nan 0.000 0.469 134 L N 0.476 121.334 121.223 -0.607 0.000 2.465 134 L HA 0.088 4.428 4.340 -0.000 0.000 0.224 134 L C 1.822 178.174 176.870 -0.863 0.000 1.145 134 L CA 0.719 55.202 54.840 -0.595 0.000 0.834 134 L CB -0.207 41.551 42.059 -0.503 0.000 0.944 134 L HN 0.116 nan 8.230 nan 0.000 0.451 135 R N -0.426 119.621 120.500 -0.756 0.000 2.480 135 R HA 0.108 4.448 4.340 -0.000 0.000 0.277 135 R C -0.317 175.600 176.300 -0.638 0.000 1.008 135 R CA -0.270 55.383 56.100 -0.744 0.000 1.090 135 R CB 0.169 30.244 30.300 -0.375 0.000 1.234 135 R HN 0.071 nan 8.270 nan 0.000 0.549 136 F N -1.153 118.631 119.950 -0.276 0.000 3.084 136 F HA -0.316 4.210 4.527 -0.000 0.000 0.286 136 F C -0.323 175.433 175.800 -0.074 0.000 0.855 136 F CA 0.207 58.067 58.000 -0.234 0.000 1.091 136 F CB -2.993 35.878 39.000 -0.215 0.000 1.177 136 F HN 0.215 nan 8.300 nan 0.000 0.542 137 Y N -1.664 118.687 120.300 0.084 0.000 4.079 137 Y HA -0.047 4.503 4.550 -0.000 0.000 0.223 137 Y C 1.628 177.676 175.900 0.247 0.000 1.155 137 Y CA 1.454 59.667 58.100 0.188 0.000 1.805 137 Y CB -1.535 37.152 38.460 0.378 0.000 1.571 137 Y HN 1.091 nan 8.280 nan 0.000 0.654 138 G N -1.790 107.132 108.800 0.202 0.000 2.159 138 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.256 138 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.256 138 G C 0.477 175.426 174.900 0.083 0.000 0.977 138 G CA 0.062 45.250 45.100 0.146 0.000 0.652 138 G HN 1.572 nan 8.290 nan 0.000 0.531 139 A N 0.757 123.529 122.820 -0.080 0.000 2.498 139 A HA 0.606 4.926 4.320 -0.000 0.000 0.239 139 A C 0.002 177.367 177.584 -0.364 0.000 1.068 139 A CA -0.088 51.642 52.037 -0.511 0.000 0.766 139 A CB 0.566 18.896 19.000 -1.116 0.000 1.003 139 A HN 0.165 nan 8.150 nan 0.000 0.497 140 P HA -0.006 nan 4.420 nan 0.000 0.233 140 P C -0.057 176.682 177.300 -0.935 0.000 1.167 140 P CA 1.272 63.993 63.100 -0.630 0.000 0.770 140 P CB 0.108 31.376 31.700 -0.719 0.000 0.837 141 H N -1.873 116.789 119.070 -0.679 0.000 2.895 141 H HA 0.537 5.093 4.556 -0.000 0.000 0.373 141 H C -0.914 173.833 175.328 -0.967 0.000 1.174 141 H CA -0.869 54.627 56.048 -0.920 0.000 1.144 141 H CB 2.761 31.565 29.762 -1.597 0.000 1.793 141 H HN -0.269 nan 8.280 nan 0.000 0.551 142 V N 0.622 120.197 119.914 -0.565 0.000 2.888 142 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 142 V C -0.861 175.236 176.094 0.004 0.000 1.114 142 V CA -0.385 61.673 62.300 -0.403 0.000 0.940 142 V CB 1.631 32.854 31.823 -0.999 0.000 1.021 142 V HN 1.058 nan 8.190 nan 0.000 0.426 146 F N 1.728 121.781 119.950 0.172 0.000 2.371 146 F HA 0.836 5.363 4.527 -0.000 0.000 0.329 146 F C 0.896 176.817 175.800 0.202 0.000 1.107 146 F CA 0.079 58.205 58.000 0.210 0.000 1.137 146 F CB 1.635 40.792 39.000 0.261 0.000 1.214 146 F HN 0.506 nan 8.300 nan 0.000 0.536 147 A N 2.808 125.868 122.820 0.400 0.000 2.532 147 A HA 0.830 5.150 4.320 -0.000 0.000 0.290 147 A C -2.856 174.868 177.584 0.232 0.000 1.143 147 A CA -2.041 50.167 52.037 0.285 0.000 0.728 147 A CB 1.261 20.432 19.000 0.284 0.000 1.317 147 A HN 0.425 nan 8.150 nan 0.000 0.414 148 P HA 0.119 nan 4.420 nan 0.000 0.270 148 P C 0.279 177.640 177.300 0.102 0.000 1.223 148 P CA -0.130 63.026 63.100 0.093 0.000 0.785 148 P CB 0.468 32.200 31.700 0.054 0.000 0.923 149 N N 1.597 120.325 118.700 0.048 0.000 2.289 149 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 149 N C 0.897 176.418 175.510 0.019 0.000 1.016 149 N CA 1.083 54.144 53.050 0.017 0.000 0.872 149 N CB -0.613 37.870 38.487 -0.007 0.000 0.973 149 N HN 0.517 nan 8.380 nan 0.000 0.433 150 N N -0.495 118.229 118.700 0.040 0.000 2.279 150 N HA 0.001 4.741 4.740 -0.000 0.000 0.226 150 N C -0.631 174.933 175.510 0.089 0.000 1.126 150 N CA -0.078 52.999 53.050 0.045 0.000 0.846 150 N CB -0.685 37.818 38.487 0.026 0.000 1.050 150 N HN -0.239 nan 8.380 nan 0.000 0.502 151 T N 1.828 116.473 114.554 0.152 0.000 2.866 151 T HA 0.067 4.417 4.350 -0.000 0.000 0.293 151 T C 0.408 175.244 174.700 0.225 0.000 1.005 151 T CA 0.535 62.764 62.100 0.216 0.000 1.162 151 T CB 0.385 69.473 68.868 0.367 0.000 0.968 151 T HN 0.572 nan 8.240 nan 0.000 0.530 152 E N 2.672 122.955 120.200 0.139 0.000 2.504 152 E HA 0.774 5.124 4.350 -0.000 0.000 0.235 152 E C 1.290 177.928 176.600 0.063 0.000 0.827 152 E CA -0.461 56.003 56.400 0.106 0.000 0.903 152 E CB -0.397 29.345 29.700 0.070 0.000 1.622 152 E HN 0.283 nan 8.360 nan 0.000 0.392 153 A N 0.092 122.936 122.820 0.039 0.000 1.908 153 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 153 A C 2.071 179.668 177.584 0.021 0.000 1.181 153 A CA 1.937 53.984 52.037 0.018 0.000 0.627 153 A CB -0.740 18.267 19.000 0.011 0.000 0.818 153 A HN 0.473 nan 8.150 nan 0.000 0.445 154 R N -0.705 119.812 120.500 0.029 0.000 2.075 154 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 154 R C 2.035 178.361 176.300 0.043 0.000 1.126 154 R CA 1.499 57.618 56.100 0.032 0.000 0.963 154 R CB -0.471 29.845 30.300 0.027 0.000 0.858 154 R HN 0.561 nan 8.270 nan 0.000 0.435 155 I N 0.774 121.373 120.570 0.048 0.000 2.252 155 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 155 I C 2.615 178.775 176.117 0.072 0.000 1.102 155 I CA 1.136 62.474 61.300 0.062 0.000 1.385 155 I CB -0.402 37.638 38.000 0.066 0.000 1.064 155 I HN 0.178 nan 8.210 nan 0.000 0.414 156 A N 0.988 123.830 122.820 0.037 0.000 1.940 156 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 156 A C 2.433 180.030 177.584 0.022 0.000 1.176 156 A CA 1.864 53.896 52.037 -0.009 0.000 0.631 156 A CB -1.417 17.526 19.000 -0.095 0.000 0.814 156 A HN 0.470 nan 8.150 nan 0.000 0.446 157 G N -0.053 108.768 108.800 0.034 0.000 2.446 157 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 157 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 157 G C 0.532 175.486 174.900 0.090 0.000 1.168 157 G CA 0.957 46.084 45.100 0.045 0.000 0.771 157 G HN 0.477 nan 8.290 nan 0.000 0.551 161 I N 0.598 121.185 120.570 0.029 0.000 2.151 161 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 161 I C 2.370 178.412 176.117 -0.126 0.000 1.080 161 I CA 2.022 63.315 61.300 -0.012 0.000 1.339 161 I CB -0.270 37.770 38.000 0.067 0.000 1.039 161 I HN 0.310 nan 8.210 nan 0.000 0.409 162 Y N 1.682 121.806 120.300 -0.295 0.000 2.128 162 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 162 Y C 2.526 178.196 175.900 -0.383 0.000 1.154 162 Y CA 1.580 59.316 58.100 -0.607 0.000 1.149 162 Y CB -0.458 37.374 38.460 -1.046 0.000 0.976 162 Y HN 0.127 nan 8.280 nan 0.000 0.505 163 A N -0.034 122.660 122.820 -0.210 0.000 1.908 163 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 163 A C 2.162 179.563 177.584 -0.304 0.000 1.181 163 A CA 2.098 54.003 52.037 -0.221 0.000 0.627 163 A CB -0.951 18.017 19.000 -0.052 0.000 0.818 163 A HN 0.595 nan 8.150 nan 0.000 0.445 164 Q N -0.494 119.164 119.800 -0.237 0.000 2.119 164 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 164 Q C 1.986 177.823 176.000 -0.272 0.000 0.972 164 Q CA 2.364 58.043 55.803 -0.206 0.000 0.847 164 Q CB -0.784 27.873 28.738 -0.134 0.000 0.903 164 Q HN 0.587 nan 8.270 nan 0.000 0.433 165 T N 1.098 115.440 114.554 -0.353 0.000 2.708 165 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 165 T C 0.810 175.231 174.700 -0.465 0.000 1.037 165 T CA 0.780 62.657 62.100 -0.371 0.000 1.146 165 T CB -0.392 68.234 68.868 -0.403 0.000 0.865 165 T HN 0.250 nan 8.240 nan 0.000 0.435 172 A N 1.203 124.006 122.820 -0.028 0.000 2.019 172 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 172 A C 1.480 178.939 177.584 -0.208 0.000 1.164 172 A CA 1.382 53.353 52.037 -0.110 0.000 0.644 172 A CB -0.682 18.237 19.000 -0.135 0.000 0.805 172 A HN 0.681 nan 8.150 nan 0.000 0.449 173 H N -1.463 117.605 119.070 -0.004 0.000 2.505 173 H HA 0.275 4.830 4.556 -0.000 0.000 0.289 173 H C 1.495 176.893 175.328 0.118 0.000 1.052 173 H CA 0.402 56.476 56.048 0.044 0.000 1.156 173 H CB 0.020 29.801 29.762 0.033 0.000 1.507 173 H HN 0.620 nan 8.280 nan 0.000 0.548 174 G N 1.777 110.674 108.800 0.162 0.000 2.153 174 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 174 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 174 G C 0.197 175.275 174.900 0.296 0.000 0.994 174 G CA 0.066 45.289 45.100 0.205 0.000 0.698 174 G HN 0.369 nan 8.290 nan 0.000 0.521 175 I N 1.453 122.136 120.570 0.189 0.000 2.312 175 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 175 I C 0.981 177.161 176.117 0.106 0.000 1.031 175 I CA -0.289 61.059 61.300 0.080 0.000 1.293 175 I CB 1.365 39.377 38.000 0.020 0.000 1.403 175 I HN 0.286 nan 8.210 nan 0.000 0.484 176 A N 5.406 128.325 122.820 0.165 0.000 2.351 176 A HA 0.725 5.045 4.320 -0.000 0.000 0.257 176 A C 0.133 177.936 177.584 0.366 0.000 1.087 176 A CA -0.194 51.958 52.037 0.191 0.000 0.798 176 A CB 0.526 19.583 19.000 0.094 0.000 1.033 176 A HN 0.765 nan 8.150 nan 0.000 0.488 177 S N -1.028 114.845 115.700 0.289 0.000 2.607 177 S HA 0.601 5.071 4.470 -0.000 0.000 0.273 177 S C -1.056 173.741 174.600 0.329 0.000 1.148 177 S CA -0.667 57.751 58.200 0.364 0.000 0.833 177 S CB 1.242 64.533 63.200 0.152 0.000 1.130 177 S HN 1.479 nan 8.310 nan 0.000 0.470 178 C N 3.265 122.788 119.300 0.373 0.000 2.442 178 C HA 0.692 5.152 4.460 -0.000 0.000 0.335 178 C C -2.861 172.258 174.990 0.216 0.000 1.134 178 C CA -1.546 57.643 59.018 0.285 0.000 1.344 178 C CB 0.864 28.841 27.740 0.395 0.000 1.956 178 C HN 0.780 nan 8.230 nan 0.000 0.438 179 P HA 0.262 nan 4.420 nan 0.000 0.276 179 P C -1.343 176.018 177.300 0.102 0.000 1.230 179 P CA 0.436 63.586 63.100 0.083 0.000 0.776 179 P CB 0.590 32.306 31.700 0.026 0.000 0.888 180 Q N 1.409 121.258 119.800 0.082 0.000 2.294 180 Q HA 0.453 4.793 4.340 -0.000 0.000 0.264 180 Q C 0.614 176.596 176.000 -0.031 0.000 0.992 180 Q CA -0.609 55.230 55.803 0.060 0.000 0.747 180 Q CB 1.975 30.770 28.738 0.096 0.000 1.262 180 Q HN 0.449 nan 8.270 nan 0.000 0.452 181 A N 2.601 125.378 122.820 -0.072 0.000 1.969 181 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 181 A C 1.723 178.977 177.584 -0.550 0.000 1.169 181 A CA 1.006 52.944 52.037 -0.165 0.000 0.635 181 A CB -0.203 18.769 19.000 -0.047 0.000 0.810 181 A HN 0.729 nan 8.150 nan 0.000 0.445 182 L N 0.113 120.994 121.223 -0.570 0.000 2.051 182 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 182 L C 2.188 178.798 176.870 -0.433 0.000 1.076 182 L CA 1.949 56.331 54.840 -0.763 0.000 0.758 182 L CB -0.509 41.403 42.059 -0.245 0.000 0.890 182 L HN 0.432 nan 8.230 nan 0.000 0.433 183 L N -0.624 120.507 121.223 -0.152 0.000 2.191 183 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 183 L C 2.543 179.445 176.870 0.054 0.000 1.103 183 L CA 1.283 56.149 54.840 0.043 0.000 0.769 183 L CB -0.921 41.197 42.059 0.098 0.000 0.908 183 L HN 0.555 nan 8.230 nan 0.000 0.438 184 S N -0.695 114.975 115.700 -0.050 0.000 2.515 184 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 184 S C 1.701 176.414 174.600 0.188 0.000 0.987 184 S CA 0.409 58.646 58.200 0.062 0.000 0.936 184 S CB -0.676 62.584 63.200 0.101 0.000 0.766 184 S HN 0.444 nan 8.310 nan 0.000 0.528 185 F N 0.041 119.941 119.950 -0.085 0.000 2.661 185 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 185 F C 0.452 175.838 175.800 -0.690 0.000 1.137 185 F CA -0.061 57.718 58.000 -0.368 0.000 1.454 185 F CB -0.014 38.690 39.000 -0.493 0.000 1.103 185 F HN 0.280 nan 8.300 nan 0.000 0.577 186 Y N -0.898 119.545 120.300 0.237 0.000 2.669 186 Y HA 0.444 4.994 4.550 -0.000 0.000 0.302 186 Y C 1.317 177.303 175.900 0.142 0.000 1.000 186 Y CA -0.716 57.483 58.100 0.164 0.000 1.222 186 Y CB -0.394 38.147 38.460 0.136 0.000 1.209 186 Y HN -0.019 nan 8.280 nan 0.000 0.571 187 A N -0.010 122.917 122.820 0.178 0.000 1.917 187 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 187 A C 1.983 179.694 177.584 0.211 0.000 1.182 187 A CA 2.535 54.683 52.037 0.185 0.000 0.633 187 A CB -0.453 18.636 19.000 0.149 0.000 0.819 187 A HN 0.557 nan 8.150 nan 0.000 0.448 188 D N -1.343 119.157 120.400 0.166 0.000 2.144 188 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 188 D C 1.897 178.288 176.300 0.152 0.000 0.984 188 D CA 1.903 55.988 54.000 0.141 0.000 0.834 188 D CB -0.130 40.733 40.800 0.103 0.000 0.955 188 D HN 0.375 nan 8.370 nan 0.000 0.465 189 T N -0.721 113.942 114.554 0.182 0.000 2.708 189 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 189 T C 2.065 176.867 174.700 0.170 0.000 1.037 189 T CA 1.297 63.495 62.100 0.163 0.000 1.146 189 T CB -0.368 68.606 68.868 0.176 0.000 0.865 189 T HN 0.005 nan 8.240 nan 0.000 0.435 190 V N 1.427 121.473 119.914 0.221 0.000 2.295 190 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 190 V C 2.649 178.905 176.094 0.270 0.000 1.049 190 V CA 1.607 64.061 62.300 0.257 0.000 1.024 190 V CB -0.588 31.412 31.823 0.295 0.000 0.648 190 V HN 0.361 nan 8.190 nan 0.000 0.447 191 R N 0.043 120.711 120.500 0.279 0.000 2.083 191 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 191 R C 2.466 178.814 176.300 0.081 0.000 1.137 191 R CA 1.609 57.804 56.100 0.159 0.000 0.951 191 R CB -0.659 29.718 30.300 0.128 0.000 0.851 191 R HN 0.547 nan 8.270 nan 0.000 0.434 192 A N 1.215 124.088 122.820 0.088 0.000 1.902 192 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 192 A C 1.963 179.580 177.584 0.055 0.000 1.181 192 A CA 1.310 53.382 52.037 0.058 0.000 0.623 192 A CB -0.291 18.745 19.000 0.061 0.000 0.818 192 A HN 0.193 nan 8.150 nan 0.000 0.443 193 E N -0.088 120.158 120.200 0.077 0.000 2.077 193 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 193 E C 1.795 178.430 176.600 0.059 0.000 0.989 193 E CA 1.094 57.535 56.400 0.069 0.000 0.800 193 E CB -0.256 29.499 29.700 0.091 0.000 0.746 193 E HN 0.688 nan 8.360 nan 0.000 0.452 194 L N -0.791 120.475 121.223 0.070 0.000 2.607 194 L HA 0.219 4.559 4.340 -0.000 0.000 0.228 194 L C 1.218 178.094 176.870 0.010 0.000 1.123 194 L CA 0.318 55.188 54.840 0.051 0.000 0.890 194 L CB 0.068 42.182 42.059 0.091 0.000 1.103 194 L HN 0.150 nan 8.230 nan 0.000 0.468 195 G N 1.067 109.866 108.800 -0.002 0.000 2.198 195 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 195 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 195 G C 0.126 174.980 174.900 -0.077 0.000 1.025 195 G CA 0.110 45.193 45.100 -0.029 0.000 0.769 195 G HN 0.128 nan 8.290 nan 0.000 0.507 196 V N 0.246 120.085 119.914 -0.125 0.000 2.546 196 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 196 V C 0.515 176.484 176.094 -0.210 0.000 1.050 196 V CA -0.086 62.054 62.300 -0.265 0.000 0.981 196 V CB 1.552 33.031 31.823 -0.574 0.000 0.990 196 V HN 0.436 nan 8.190 nan 0.000 0.474 197 E N 3.507 123.580 120.200 -0.211 0.000 2.288 197 E HA 0.417 4.767 4.350 -0.000 0.000 0.268 197 E C -0.459 176.053 176.600 -0.147 0.000 0.885 197 E CA -0.863 55.453 56.400 -0.139 0.000 0.767 197 E CB 1.315 30.954 29.700 -0.101 0.000 1.220 197 E HN 0.677 nan 8.360 nan 0.000 0.427 198 N N 2.038 120.685 118.700 -0.089 0.000 2.740 198 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 198 N C -1.106 174.368 175.510 -0.059 0.000 1.062 198 N CA 1.080 54.091 53.050 -0.065 0.000 0.704 198 N CB -0.886 37.560 38.487 -0.067 0.000 0.968 198 N HN 0.506 nan 8.380 nan 0.000 0.547 199 R N -0.135 120.346 120.500 -0.032 0.000 2.698 199 R HA 0.440 4.780 4.340 -0.000 0.000 0.275 199 R C -0.273 176.176 176.300 0.249 0.000 1.001 199 R CA -0.822 55.322 56.100 0.074 0.000 0.896 199 R CB 2.183 32.481 30.300 -0.002 0.000 1.218 199 R HN -0.052 nan 8.270 nan 0.000 0.462 200 K N 1.476 122.050 120.400 0.289 0.000 2.130 200 K HA 0.332 4.652 4.320 -0.000 0.000 0.268 200 K C -0.869 175.965 176.600 0.389 0.000 0.983 200 K CA -0.898 55.532 56.287 0.240 0.000 0.893 200 K CB 1.350 33.832 32.500 -0.030 0.000 1.066 200 K HN 0.160 nan 8.250 nan 0.000 0.450 201 L N 4.657 126.016 121.223 0.227 0.000 2.257 201 L HA 0.281 4.620 4.340 -0.000 0.000 0.290 201 L C -0.839 176.160 176.870 0.215 0.000 1.044 201 L CA -0.466 54.320 54.840 -0.091 0.000 0.810 201 L CB 0.565 42.442 42.059 -0.304 0.000 1.193 201 L HN 0.512 nan 8.230 nan 0.000 0.425 205 I N 1.492 122.118 120.570 0.093 0.000 2.476 205 I HA 0.297 4.467 4.170 -0.000 0.000 0.281 205 I C 0.258 176.491 176.117 0.194 0.000 1.040 205 I CA -0.566 60.818 61.300 0.139 0.000 1.094 205 I CB 1.981 40.044 38.000 0.105 0.000 1.219 205 I HN 0.333 nan 8.210 nan 0.000 0.450 206 S N 6.410 122.211 115.700 0.167 0.000 2.548 206 S HA 0.648 5.118 4.470 -0.000 0.000 0.277 206 S C -0.524 174.107 174.600 0.052 0.000 1.315 206 S CA -0.210 57.996 58.200 0.009 0.000 1.050 206 S CB 0.466 63.712 63.200 0.077 0.000 0.918 206 S HN 0.475 nan 8.310 nan 0.000 0.497 207 F N -0.686 119.054 119.950 -0.350 0.000 2.686 207 F HA 0.932 5.458 4.527 -0.000 0.000 0.311 207 F C 0.153 175.794 175.800 -0.266 0.000 1.128 207 F CA -0.311 57.563 58.000 -0.210 0.000 0.946 207 F CB 0.943 39.927 39.000 -0.027 0.000 1.336 207 F HN 0.820 nan 8.300 nan 0.000 0.457 208 G N 0.487 109.355 108.800 0.114 0.000 2.491 208 G HA2 0.215 4.175 3.960 -0.000 0.000 0.183 208 G HA3 0.215 4.175 3.960 -0.000 0.000 0.183 208 G C -2.409 172.422 174.900 -0.114 0.000 1.221 208 G CA -0.960 44.083 45.100 -0.096 0.000 0.996 208 G HN 0.817 nan 8.290 nan 0.000 0.474 209 Y N 1.487 122.033 120.300 0.410 0.000 2.352 209 Y HA 0.662 5.212 4.550 -0.000 0.000 0.339 209 Y C 0.910 176.947 175.900 0.229 0.000 0.992 209 Y CA -0.096 58.170 58.100 0.277 0.000 1.100 209 Y CB 1.950 40.515 38.460 0.174 0.000 1.192 209 Y HN 0.789 nan 8.280 nan 0.000 0.458 210 A N 1.881 124.810 122.820 0.182 0.000 2.483 210 A HA 0.082 4.402 4.320 -0.000 0.000 0.238 210 A C -0.205 177.382 177.584 0.005 0.000 1.070 210 A CA -0.230 51.760 52.037 -0.079 0.000 0.770 210 A CB 0.054 18.985 19.000 -0.115 0.000 1.008 210 A HN 0.730 nan 8.150 nan 0.000 0.497 211 D N 1.174 121.541 120.400 -0.055 0.000 2.456 211 D HA 0.196 4.836 4.640 -0.000 0.000 0.219 211 D C -0.123 176.158 176.300 -0.032 0.000 1.126 211 D CA -0.305 53.694 54.000 -0.001 0.000 0.890 211 D CB 0.500 41.313 40.800 0.022 0.000 1.025 211 D HN 0.374 nan 8.370 nan 0.000 0.511 212 D N 1.759 122.150 120.400 -0.015 0.000 2.378 212 D HA -0.096 4.544 4.640 -0.000 0.000 0.227 212 D C 1.728 178.018 176.300 -0.017 0.000 1.012 212 D CA 0.724 54.711 54.000 -0.022 0.000 0.905 212 D CB 0.195 40.989 40.800 -0.011 0.000 0.895 212 D HN 0.567 nan 8.370 nan 0.000 0.532 213 T N -2.577 111.972 114.554 -0.009 0.000 3.067 213 T HA 0.258 4.608 4.350 -0.000 0.000 0.257 213 T C 1.013 175.708 174.700 -0.007 0.000 1.105 213 T CA -0.124 61.973 62.100 -0.005 0.000 1.104 213 T CB 0.176 69.047 68.868 0.004 0.000 0.925 213 T HN 0.029 nan 8.240 nan 0.000 0.498 214 A N 0.996 123.808 122.820 -0.014 0.000 2.454 214 A HA 0.763 5.083 4.320 -0.000 0.000 0.260 214 A C 1.803 179.373 177.584 -0.024 0.000 1.106 214 A CA 0.047 52.076 52.037 -0.013 0.000 0.780 214 A CB -0.028 18.962 19.000 -0.016 0.000 1.044 214 A HN 0.541 nan 8.150 nan 0.000 0.498 215 A N 2.912 125.722 122.820 -0.016 0.000 1.978 215 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 215 A C 2.035 179.598 177.584 -0.035 0.000 1.170 215 A CA 1.842 53.866 52.037 -0.023 0.000 0.636 215 A CB -0.736 18.253 19.000 -0.017 0.000 0.810 215 A HN 1.416 nan 8.150 nan 0.000 0.448 216 V N 0.826 120.718 119.914 -0.036 0.000 2.568 216 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 216 V C 1.562 177.613 176.094 -0.071 0.000 1.072 216 V CA 2.363 64.631 62.300 -0.053 0.000 1.084 216 V CB -0.795 31.007 31.823 -0.036 0.000 0.676 216 V HN 0.605 nan 8.190 nan 0.000 0.469 217 N N 0.439 119.093 118.700 -0.077 0.000 2.461 217 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 217 N C 1.469 176.943 175.510 -0.060 0.000 1.134 217 N CA 0.986 53.983 53.050 -0.089 0.000 0.878 217 N CB 0.229 38.649 38.487 -0.111 0.000 0.972 217 N HN 0.576 nan 8.380 nan 0.000 0.456 218 G N -0.399 108.373 108.800 -0.047 0.000 2.986 218 G HA2 0.006 3.966 3.960 -0.000 0.000 0.213 218 G HA3 0.006 3.966 3.960 -0.000 0.000 0.213 218 G C 0.435 175.314 174.900 -0.034 0.000 1.156 218 G CA -0.172 44.906 45.100 -0.036 0.000 0.763 218 G HN 0.136 nan 8.290 nan 0.000 0.547 219 V N 1.702 121.593 119.914 -0.038 0.000 2.694 219 V HA 0.265 4.385 4.120 -0.000 0.000 0.306 219 V C -0.356 175.727 176.094 -0.017 0.000 1.054 219 V CA -0.068 62.212 62.300 -0.033 0.000 1.161 219 V CB 0.612 32.410 31.823 -0.041 0.000 0.916 219 V HN 0.164 nan 8.190 nan 0.000 0.490 220 R N 6.694 127.186 120.500 -0.013 0.000 2.388 220 R HA 0.465 4.805 4.340 -0.000 0.000 0.314 220 R C -0.963 175.341 176.300 0.007 0.000 0.959 220 R CA -0.696 55.401 56.100 -0.006 0.000 0.851 220 R CB 1.326 31.619 30.300 -0.011 0.000 1.168 220 R HN 0.513 nan 8.270 nan 0.000 0.472 221 I N 5.877 126.459 120.570 0.021 0.000 2.312 221 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 221 I C -1.308 174.816 176.117 0.012 0.000 1.031 221 I CA -2.553 58.772 61.300 0.041 0.000 1.293 221 I CB 0.656 38.704 38.000 0.079 0.000 1.403 221 I HN 0.271 nan 8.210 nan 0.000 0.484 222 P HA 0.421 nan 4.420 nan 0.000 0.277 222 P C -0.421 176.871 177.300 -0.012 0.000 1.271 222 P CA -0.636 62.462 63.100 -0.003 0.000 0.795 222 P CB 1.263 32.962 31.700 -0.002 0.000 1.101 223 R N -1.018 119.473 120.500 -0.015 0.000 2.803 223 R HA 0.523 4.863 4.340 -0.000 0.000 0.276 223 R C 0.968 177.259 176.300 -0.015 0.000 0.978 223 R CA -0.710 55.377 56.100 -0.021 0.000 0.939 223 R CB 1.352 31.639 30.300 -0.022 0.000 1.179 223 R HN 0.553 nan 8.270 nan 0.000 0.472 224 A N 0.934 123.743 122.820 -0.019 0.000 1.972 224 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 224 A C 0.846 178.427 177.584 -0.006 0.000 1.169 224 A CA 1.618 53.647 52.037 -0.014 0.000 0.635 224 A CB -0.638 18.351 19.000 -0.019 0.000 0.810 224 A HN 1.001 nan 8.150 nan 0.000 0.446 225 G N -2.459 106.339 108.800 -0.004 0.000 2.712 225 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 225 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 225 G C 0.394 175.302 174.900 0.012 0.000 1.321 225 G CA -0.272 44.832 45.100 0.007 0.000 0.813 225 G HN 0.510 nan 8.290 nan 0.000 0.599 226 L N 0.614 121.857 121.223 0.033 0.000 2.021 226 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 226 L C 3.151 180.041 176.870 0.034 0.000 1.074 226 L CA 2.507 57.378 54.840 0.051 0.000 0.760 226 L CB -0.656 41.477 42.059 0.124 0.000 0.889 226 L HN 0.703 nan 8.230 nan 0.000 0.433 227 S N -0.775 114.946 115.700 0.036 0.000 2.419 227 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 227 S C 1.702 176.306 174.600 0.006 0.000 1.019 227 S CA 1.251 59.466 58.200 0.026 0.000 0.982 227 S CB -0.213 63.002 63.200 0.025 0.000 0.789 227 S HN 0.501 nan 8.310 nan 0.000 0.490 228 E N 0.230 120.430 120.200 -0.001 0.000 2.250 228 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 228 E C 2.046 178.634 176.600 -0.021 0.000 0.986 228 E CA 1.385 57.780 56.400 -0.009 0.000 0.849 228 E CB 0.057 29.753 29.700 -0.008 0.000 0.797 228 E HN 0.706 nan 8.360 nan 0.000 0.482 229 T N -2.557 111.979 114.554 -0.030 0.000 2.955 229 T HA 0.103 4.453 4.350 -0.000 0.000 0.251 229 T C 0.818 175.468 174.700 -0.084 0.000 1.002 229 T CA -0.130 61.941 62.100 -0.047 0.000 0.970 229 T CB 0.629 69.471 68.868 -0.043 0.000 1.091 229 T HN -0.185 nan 8.240 nan 0.000 0.495 230 T N 2.497 116.987 114.554 -0.108 0.000 2.861 230 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 230 T C -1.125 173.410 174.700 -0.274 0.000 1.003 230 T CA -0.856 61.104 62.100 -0.233 0.000 0.977 230 T CB 2.172 70.868 68.868 -0.286 0.000 0.996 230 T HN -0.011 nan 8.240 nan 0.000 0.448 231 R N 1.519 121.800 120.500 -0.364 0.000 2.621 231 R HA 0.577 4.917 4.340 -0.000 0.000 0.292 231 R C -1.532 174.515 176.300 -0.421 0.000 0.969 231 R CA -0.839 55.102 56.100 -0.266 0.000 0.887 231 R CB 1.473 31.706 30.300 -0.111 0.000 1.180 231 R HN 0.574 nan 8.270 nan 0.000 0.450 232 F N 0.240 120.189 119.950 -0.002 0.000 2.444 232 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 232 F C 0.423 176.223 175.800 -0.001 0.000 1.121 232 F CA -0.370 57.629 58.000 -0.002 0.000 0.997 232 F CB 2.061 41.060 39.000 -0.002 0.000 1.130 232 F HN 0.185 nan 8.300 nan 0.000 0.454 233 S N 3.010 118.799 115.700 0.148 0.000 2.548 233 S HA 0.856 5.326 4.470 -0.000 0.000 0.286 233 S C -0.697 173.950 174.600 0.079 0.000 1.098 233 S CA -1.048 57.206 58.200 0.089 0.000 0.930 233 S CB 2.659 65.886 63.200 0.044 0.000 1.070 233 S HN 0.767 nan 8.310 nan 0.000 0.480 234 R N 0.000 120.534 120.500 0.056 0.000 2.786 234 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 234 R CA 0.000 56.124 56.100 0.041 0.000 0.921 234 R CB 0.000 30.323 30.300 0.038 0.000 0.687 234 R HN 0.000 nan 8.270 nan 0.000 0.535