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 1m7h_1_A DATA FIRST_RESID 7 DATA SEQUENCE FHASALTRSE RTELRNQRGL TIWLTGLSAS GKSTLAVELE HQLVRDRRVH DATA SEQUENCE AYRLDGDNIR FGLNKDLGFS EADRNENIRR IAEVAKLFAD SNSIAITSFI DATA SEQUENCE SPYRKDRDTA RQLHEVATPG EETGLPFVEV YVDVPVEVAE QRDPKGLYKK DATA SEQUENCE AREGVIKEFT GISAPYEAPA NPEVHVKNYE LPVQDAVKQI IDYLDTKGYL DATA SEQUENCE PAK 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.725 175.800 -0.124 0.000 0.967 7 F CA 0.000 57.939 58.000 -0.101 0.000 1.383 7 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 8 H N 2.463 121.587 119.070 0.089 0.000 2.955 8 H HA 0.512 5.069 4.556 0.000 0.000 0.290 8 H C 0.530 175.897 175.328 0.064 0.000 1.047 8 H CA 0.730 56.775 56.048 -0.005 0.000 1.484 8 H CB 1.767 31.558 29.762 0.050 0.000 1.501 8 H HN 0.906 nan 8.280 nan 0.000 0.521 9 A N 3.528 126.343 122.820 -0.008 0.000 2.044 9 A HA 0.049 4.369 4.320 0.000 0.000 0.213 9 A C 1.049 178.688 177.584 0.091 0.000 1.169 9 A CA 0.119 52.200 52.037 0.073 0.000 0.724 9 A CB 0.448 19.402 19.000 -0.076 0.000 0.840 9 A HN 0.454 nan 8.150 nan 0.000 0.463 10 S N 0.468 116.210 115.700 0.071 0.000 2.480 10 S HA 0.607 5.078 4.470 0.000 0.000 0.286 10 S C 0.330 174.955 174.600 0.042 0.000 1.180 10 S CA -0.274 57.955 58.200 0.049 0.000 1.075 10 S CB 1.307 64.525 63.200 0.030 0.000 0.996 10 S HN 0.667 nan 8.310 nan 0.000 0.487 11 A N 3.215 126.048 122.820 0.021 0.000 2.466 11 A HA 0.361 4.681 4.320 0.000 0.000 0.238 11 A C 0.282 177.846 177.584 -0.033 0.000 1.074 11 A CA -0.341 51.693 52.037 -0.005 0.000 0.774 11 A CB -0.166 18.830 19.000 -0.007 0.000 1.015 11 A HN 0.860 nan 8.150 nan 0.000 0.498 12 L N 1.359 122.545 121.223 -0.062 0.000 2.559 12 L HA 0.075 4.415 4.340 0.000 0.000 0.282 12 L C 1.404 178.248 176.870 -0.043 0.000 1.232 12 L CA 0.342 55.138 54.840 -0.073 0.000 0.885 12 L CB 0.012 42.024 42.059 -0.079 0.000 1.131 12 L HN 0.957 nan 8.230 nan 0.000 0.498 13 T N -0.197 114.336 114.554 -0.035 0.000 2.902 13 T HA 0.234 4.584 4.350 0.000 0.000 0.280 13 T C 1.038 175.728 174.700 -0.016 0.000 0.992 13 T CA -0.781 61.307 62.100 -0.019 0.000 1.015 13 T CB 1.483 70.345 68.868 -0.011 0.000 1.044 13 T HN 0.617 nan 8.240 nan 0.000 0.520 14 R N 0.195 120.691 120.500 -0.007 0.000 2.091 14 R HA -0.128 4.213 4.340 0.000 0.000 0.238 14 R C 2.570 178.873 176.300 0.004 0.000 1.136 14 R CA 1.832 57.932 56.100 -0.000 0.000 0.959 14 R CB -0.767 29.539 30.300 0.010 0.000 0.856 14 R HN 0.758 nan 8.270 nan 0.000 0.437 15 S N 0.347 116.050 115.700 0.005 0.000 2.359 15 S HA -0.174 4.296 4.470 0.000 0.000 0.224 15 S C 1.597 176.198 174.600 0.002 0.000 1.035 15 S CA 1.690 59.895 58.200 0.008 0.000 1.018 15 S CB -0.099 63.107 63.200 0.009 0.000 0.876 15 S HN 0.469 nan 8.310 nan 0.000 0.448 16 E N 0.393 120.589 120.200 -0.008 0.000 2.072 16 E HA -0.153 4.197 4.350 0.000 0.000 0.191 16 E C 2.405 178.994 176.600 -0.018 0.000 0.985 16 E CA 1.006 57.397 56.400 -0.016 0.000 0.801 16 E CB -0.207 29.473 29.700 -0.034 0.000 0.750 16 E HN 0.480 nan 8.360 nan 0.000 0.452 17 R N 0.671 121.158 120.500 -0.021 0.000 2.092 17 R HA -0.102 4.238 4.340 0.000 0.000 0.231 17 R C 2.138 178.435 176.300 -0.006 0.000 1.119 17 R CA 1.678 57.765 56.100 -0.022 0.000 0.970 17 R CB -0.144 30.140 30.300 -0.028 0.000 0.864 17 R HN 0.054 nan 8.270 nan 0.000 0.440 18 T N 1.146 115.702 114.554 0.005 0.000 2.746 18 T HA -0.097 4.253 4.350 0.000 0.000 0.267 18 T C 1.403 176.115 174.700 0.020 0.000 1.039 18 T CA 1.341 63.452 62.100 0.018 0.000 1.142 18 T CB -0.086 68.798 68.868 0.027 0.000 0.866 18 T HN 0.294 nan 8.240 nan 0.000 0.444 19 E N 1.033 121.241 120.200 0.014 0.000 2.072 19 E HA 0.068 4.418 4.350 0.000 0.000 0.190 19 E C 2.334 178.941 176.600 0.012 0.000 0.982 19 E CA 0.618 57.027 56.400 0.015 0.000 0.803 19 E CB -0.430 29.277 29.700 0.012 0.000 0.755 19 E HN 0.454 nan 8.360 nan 0.000 0.453 20 L N 0.496 121.721 121.223 0.004 0.000 2.141 20 L HA -0.095 4.245 4.340 0.000 0.000 0.209 20 L C 2.260 179.135 176.870 0.008 0.000 1.094 20 L CA 0.831 55.672 54.840 0.002 0.000 0.763 20 L CB -0.138 41.915 42.059 -0.011 0.000 0.908 20 L HN -0.066 nan 8.230 nan 0.000 0.437 21 R N -0.231 120.274 120.500 0.009 0.000 2.280 21 R HA 0.043 4.383 4.340 0.000 0.000 0.195 21 R C 0.475 176.795 176.300 0.033 0.000 0.935 21 R CA 0.057 56.168 56.100 0.018 0.000 1.033 21 R CB -0.806 29.500 30.300 0.009 0.000 0.964 21 R HN 0.263 nan 8.270 nan 0.000 0.489 22 N N 1.635 120.354 118.700 0.031 0.000 2.740 22 N HA -0.227 4.514 4.740 0.000 0.000 0.248 22 N C -1.108 174.431 175.510 0.048 0.000 1.062 22 N CA 1.289 54.361 53.050 0.037 0.000 0.704 22 N CB -0.765 37.742 38.487 0.035 0.000 0.968 22 N HN 0.626 nan 8.380 nan 0.000 0.547 23 Q N -1.895 117.936 119.800 0.053 0.000 2.721 23 Q HA 0.432 4.772 4.340 0.000 0.000 0.282 23 Q C -1.194 174.847 176.000 0.068 0.000 0.932 23 Q CA -1.139 54.705 55.803 0.068 0.000 0.816 23 Q CB 0.880 29.667 28.738 0.081 0.000 1.506 23 Q HN 0.183 nan 8.270 nan 0.000 0.399 24 R N -0.187 120.363 120.500 0.084 0.000 2.541 24 R HA 0.786 5.126 4.340 0.000 0.000 0.254 24 R C -0.147 176.193 176.300 0.066 0.000 1.130 24 R CA -0.369 55.778 56.100 0.078 0.000 1.152 24 R CB 1.279 31.643 30.300 0.108 0.000 1.222 24 R HN 0.740 nan 8.270 nan 0.000 0.579 25 G N 0.639 109.470 108.800 0.052 0.000 2.452 25 G HA2 0.646 4.606 3.960 0.000 0.000 0.324 25 G HA3 0.646 4.606 3.960 0.000 0.000 0.324 25 G C -1.029 173.888 174.900 0.030 0.000 1.214 25 G CA -0.615 44.522 45.100 0.061 0.000 0.947 25 G HN 0.518 nan 8.290 nan 0.000 0.478 26 L N -1.527 119.719 121.223 0.039 0.000 2.999 26 L HA 0.868 5.208 4.340 0.000 0.000 0.274 26 L C -0.809 176.099 176.870 0.063 0.000 1.044 26 L CA -1.121 53.713 54.840 -0.010 0.000 0.943 26 L CB 1.619 43.522 42.059 -0.260 0.000 1.522 26 L HN 0.373 nan 8.230 nan 0.000 0.400 27 T N 1.375 115.943 114.554 0.023 0.000 2.824 27 T HA 0.691 5.041 4.350 0.000 0.000 0.282 27 T C -0.577 174.034 174.700 -0.148 0.000 0.993 27 T CA -0.144 61.962 62.100 0.011 0.000 0.967 27 T CB 1.274 70.172 68.868 0.051 0.000 0.960 27 T HN 0.454 nan 8.240 nan 0.000 0.441 28 I N 3.051 123.570 120.570 -0.085 0.000 2.328 28 I HA 0.304 4.474 4.170 0.000 0.000 0.287 28 I C -0.562 175.501 176.117 -0.089 0.000 1.012 28 I CA -0.665 60.569 61.300 -0.111 0.000 1.195 28 I CB 0.954 38.929 38.000 -0.043 0.000 1.350 28 I HN 0.501 nan 8.210 nan 0.000 0.464 29 W N 8.939 130.004 121.300 -0.393 0.000 2.282 29 W HA 0.434 5.095 4.660 0.000 0.000 0.322 29 W C -1.321 175.130 176.519 -0.112 0.000 1.011 29 W CA -0.731 56.455 57.345 -0.265 0.000 1.392 29 W CB 0.955 30.128 29.460 -0.478 0.000 1.215 29 W HN 0.331 nan 8.180 nan 0.000 0.394 30 L N 5.538 126.682 121.223 -0.131 0.000 2.349 30 L HA 0.396 4.736 4.340 0.000 0.000 0.275 30 L C 0.616 177.518 176.870 0.053 0.000 1.115 30 L CA 0.134 54.963 54.840 -0.018 0.000 0.820 30 L CB 1.184 43.192 42.059 -0.085 0.000 1.135 30 L HN 0.232 nan 8.230 nan 0.000 0.445 31 T N 1.373 116.065 114.554 0.229 0.000 2.933 31 T HA 0.812 5.162 4.350 0.000 0.000 0.305 31 T C -0.536 174.352 174.700 0.314 0.000 1.092 31 T CA -0.030 62.268 62.100 0.329 0.000 1.008 31 T CB 1.864 71.018 68.868 0.477 0.000 1.102 31 T HN 0.998 nan 8.240 nan 0.000 0.469 32 G N 2.525 111.416 108.800 0.152 0.000 2.328 32 G HA2 0.377 4.337 3.960 0.000 0.000 0.299 32 G HA3 0.377 4.337 3.960 0.000 0.000 0.299 32 G C -1.368 173.275 174.900 -0.429 0.000 1.435 32 G CA -0.954 44.014 45.100 -0.220 0.000 0.865 32 G HN 0.896 nan 8.290 nan 0.000 0.601 33 L N 0.562 121.441 121.223 -0.572 0.000 2.483 33 L HA 0.335 4.675 4.340 0.000 0.000 0.277 33 L C 1.603 178.400 176.870 -0.123 0.000 1.248 33 L CA -0.008 54.634 54.840 -0.330 0.000 0.825 33 L CB 0.519 42.466 42.059 -0.187 0.000 1.096 33 L HN 0.604 nan 8.230 nan 0.000 0.512 34 S N 0.998 116.658 115.700 -0.067 0.000 2.549 34 S HA 0.329 4.799 4.470 0.000 0.000 0.286 34 S C 0.807 175.532 174.600 0.209 0.000 1.314 34 S CA 0.127 58.341 58.200 0.024 0.000 1.062 34 S CB 0.327 63.499 63.200 -0.047 0.000 0.865 34 S HN 1.026 nan 8.310 nan 0.000 0.498 35 A N 2.838 125.734 122.820 0.128 0.000 3.172 35 A HA -0.182 4.138 4.320 0.000 0.000 0.263 35 A C 1.647 179.246 177.584 0.025 0.000 1.215 35 A CA 1.482 53.583 52.037 0.108 0.000 1.065 35 A CB -2.984 16.138 19.000 0.203 0.000 1.148 35 A HN 1.807 nan 8.150 nan 0.000 0.904 36 S N -1.490 114.203 115.700 -0.012 0.000 2.453 36 S HA 0.355 4.825 4.470 0.000 0.000 0.231 36 S C 2.225 176.803 174.600 -0.036 0.000 1.005 36 S CA 1.552 59.719 58.200 -0.054 0.000 0.949 36 S CB -0.114 63.030 63.200 -0.094 0.000 0.774 36 S HN 2.579 nan 8.310 nan 0.000 0.510 37 G N 1.011 109.793 108.800 -0.029 0.000 2.141 37 G HA2 -0.188 3.773 3.960 0.000 0.000 0.164 37 G HA3 -0.188 3.773 3.960 0.000 0.000 0.164 37 G C 0.579 175.454 174.900 -0.043 0.000 1.009 37 G CA 0.158 45.240 45.100 -0.030 0.000 0.677 37 G HN 0.460 nan 8.290 nan 0.000 0.508 38 K N 0.376 120.742 120.400 -0.057 0.000 2.009 38 K HA -0.050 4.270 4.320 0.000 0.000 0.210 38 K C 2.673 179.212 176.600 -0.103 0.000 1.049 38 K CA 1.663 57.903 56.287 -0.078 0.000 0.929 38 K CB -0.285 32.155 32.500 -0.100 0.000 0.714 38 K HN 0.295 nan 8.250 nan 0.000 0.440 39 S N 0.192 115.825 115.700 -0.111 0.000 2.368 39 S HA -0.139 4.331 4.470 0.000 0.000 0.225 39 S C 1.916 176.465 174.600 -0.085 0.000 1.030 39 S CA 1.788 59.915 58.200 -0.122 0.000 0.999 39 S CB -0.332 62.799 63.200 -0.115 0.000 0.844 39 S HN 0.291 nan 8.310 nan 0.000 0.459 40 T N 2.869 117.387 114.554 -0.061 0.000 2.708 40 T HA -0.006 4.344 4.350 0.000 0.000 0.266 40 T C 1.718 176.395 174.700 -0.039 0.000 1.037 40 T CA 1.518 63.592 62.100 -0.043 0.000 1.146 40 T CB -0.382 68.465 68.868 -0.034 0.000 0.865 40 T HN 0.337 nan 8.240 nan 0.000 0.435 41 L N 0.654 121.852 121.223 -0.042 0.000 2.093 41 L HA -0.022 4.318 4.340 0.000 0.000 0.208 41 L C 3.090 179.937 176.870 -0.039 0.000 1.085 41 L CA 1.113 55.933 54.840 -0.033 0.000 0.755 41 L CB -0.775 41.266 42.059 -0.030 0.000 0.904 41 L HN 0.237 nan 8.230 nan 0.000 0.435 42 A N -0.049 122.731 122.820 -0.067 0.000 1.902 42 A HA -0.146 4.175 4.320 0.000 0.000 0.217 42 A C 2.376 179.919 177.584 -0.067 0.000 1.181 42 A CA 1.743 53.727 52.037 -0.088 0.000 0.623 42 A CB -0.820 18.092 19.000 -0.146 0.000 0.818 42 A HN 0.171 nan 8.150 nan 0.000 0.443 43 V N 0.083 119.967 119.914 -0.049 0.000 2.295 43 V HA -0.244 3.877 4.120 0.000 0.000 0.246 43 V C 2.674 178.831 176.094 0.105 0.000 1.049 43 V CA 2.523 64.827 62.300 0.007 0.000 1.024 43 V CB -0.647 31.186 31.823 0.015 0.000 0.648 43 V HN 0.743 nan 8.190 nan 0.000 0.447 44 E N 0.209 120.445 120.200 0.060 0.000 2.106 44 E HA -0.204 4.146 4.350 0.000 0.000 0.192 44 E C 1.924 178.566 176.600 0.071 0.000 0.984 44 E CA 1.287 57.727 56.400 0.066 0.000 0.806 44 E CB -0.475 29.226 29.700 0.003 0.000 0.750 44 E HN 0.415 nan 8.360 nan 0.000 0.458 45 L N 1.144 122.385 121.223 0.030 0.000 2.046 45 L HA -0.129 4.212 4.340 0.000 0.000 0.208 45 L C 2.288 179.170 176.870 0.021 0.000 1.077 45 L CA 2.369 57.223 54.840 0.022 0.000 0.747 45 L CB -0.653 41.407 42.059 0.002 0.000 0.896 45 L HN 0.300 nan 8.230 nan 0.000 0.432 46 E N -1.576 118.621 120.200 -0.006 0.000 2.077 46 E HA -0.292 4.058 4.350 0.000 0.000 0.193 46 E C 2.112 178.679 176.600 -0.054 0.000 0.989 46 E CA 1.455 57.823 56.400 -0.052 0.000 0.800 46 E CB -0.165 29.463 29.700 -0.121 0.000 0.746 46 E HN 0.690 nan 8.360 nan 0.000 0.452 47 H N 0.263 119.314 119.070 -0.032 0.000 2.319 47 H HA -0.114 4.442 4.556 0.000 0.000 0.299 47 H C 2.329 177.651 175.328 -0.011 0.000 1.092 47 H CA 2.220 58.254 56.048 -0.022 0.000 1.302 47 H CB 0.094 29.842 29.762 -0.023 0.000 1.373 47 H HN 0.240 nan 8.280 nan 0.000 0.497 48 Q N -0.091 119.783 119.800 0.123 0.000 2.084 48 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 48 Q C 2.434 178.463 176.000 0.049 0.000 0.978 48 Q CA 1.218 57.065 55.803 0.073 0.000 0.844 48 Q CB -0.050 28.722 28.738 0.056 0.000 0.898 48 Q HN 0.468 nan 8.270 nan 0.000 0.426 49 L N -0.045 121.201 121.223 0.038 0.000 1.994 49 L HA -0.191 4.149 4.340 0.000 0.000 0.208 49 L C 2.420 179.305 176.870 0.025 0.000 1.071 49 L CA 0.970 55.831 54.840 0.036 0.000 0.745 49 L CB -0.592 41.488 42.059 0.035 0.000 0.892 49 L HN 0.081 nan 8.230 nan 0.000 0.431 50 V N -0.286 119.626 119.914 -0.003 0.000 2.307 50 V HA -0.249 3.871 4.120 0.000 0.000 0.245 50 V C 2.590 178.684 176.094 -0.000 0.000 1.045 50 V CA 1.991 64.279 62.300 -0.020 0.000 1.024 50 V CB -0.591 31.185 31.823 -0.078 0.000 0.651 50 V HN 0.410 nan 8.190 nan 0.000 0.449 51 R N 0.414 120.922 120.500 0.012 0.000 2.052 51 R HA -0.105 4.235 4.340 0.000 0.000 0.224 51 R C 2.064 178.385 176.300 0.035 0.000 1.165 51 R CA 1.996 58.115 56.100 0.033 0.000 0.939 51 R CB -0.530 29.811 30.300 0.067 0.000 0.834 51 R HN 0.455 nan 8.270 nan 0.000 0.435 52 D N 0.002 120.427 120.400 0.041 0.000 2.097 52 D HA -0.105 4.535 4.640 0.000 0.000 0.195 52 D C 1.783 178.103 176.300 0.033 0.000 0.989 52 D CA 1.097 55.118 54.000 0.035 0.000 0.827 52 D CB -0.023 40.799 40.800 0.036 0.000 0.966 52 D HN 0.121 nan 8.370 nan 0.000 0.456 53 R N -0.438 120.084 120.500 0.037 0.000 2.276 53 R HA 0.209 4.549 4.340 0.000 0.000 0.196 53 R C 0.964 177.288 176.300 0.041 0.000 0.961 53 R CA 0.757 56.881 56.100 0.040 0.000 1.024 53 R CB -0.456 29.872 30.300 0.047 0.000 0.940 53 R HN 0.157 nan 8.270 nan 0.000 0.480 54 R N 0.104 120.626 120.500 0.037 0.000 3.776 54 R HA -0.147 4.193 4.340 0.000 0.000 0.312 54 R C 0.396 176.727 176.300 0.052 0.000 1.181 54 R CA 1.125 57.248 56.100 0.038 0.000 0.836 54 R CB -3.256 nan 30.300 nan 0.000 1.324 54 R HN 0.239 nan 8.270 nan 0.000 0.501 55 V N -3.914 116.036 119.914 0.059 0.000 3.177 55 V HA 0.824 4.944 4.120 0.000 0.000 0.319 55 V C 0.569 176.728 176.094 0.108 0.000 1.125 55 V CA -1.078 61.277 62.300 0.091 0.000 1.029 55 V CB 2.017 33.899 31.823 0.099 0.000 1.119 55 V HN 0.629 nan 8.190 nan 0.000 0.452 56 H N 1.272 120.380 119.070 0.062 0.000 2.604 56 H HA 0.782 5.338 4.556 0.000 0.000 0.306 56 H C -0.400 174.985 175.328 0.095 0.000 1.075 56 H CA 0.463 56.558 56.048 0.079 0.000 1.357 56 H CB 1.027 30.841 29.762 0.087 0.000 1.426 56 H HN 1.176 nan 8.280 nan 0.000 0.470 57 A N 5.284 128.141 122.820 0.061 0.000 2.515 57 A HA 0.524 4.844 4.320 0.000 0.000 0.298 57 A C -2.209 175.417 177.584 0.070 0.000 1.059 57 A CA -0.660 51.450 52.037 0.121 0.000 0.698 57 A CB 1.819 20.845 19.000 0.044 0.000 1.289 57 A HN 0.658 nan 8.150 nan 0.000 0.404 58 Y N 0.953 121.190 120.300 -0.106 0.000 2.441 58 Y HA 0.571 5.121 4.550 0.000 0.000 0.334 58 Y C -0.367 175.378 175.900 -0.258 0.000 1.061 58 Y CA -0.594 57.371 58.100 -0.224 0.000 1.032 58 Y CB 1.566 39.830 38.460 -0.327 0.000 1.266 58 Y HN 0.791 nan 8.280 nan 0.000 0.441 59 R N 5.641 125.700 120.500 -0.735 0.000 2.357 59 R HA 0.634 4.974 4.340 0.000 0.000 0.296 59 R C -1.306 174.567 176.300 -0.711 0.000 1.052 59 R CA -0.674 55.077 56.100 -0.583 0.000 0.988 59 R CB 1.001 31.042 30.300 -0.433 0.000 1.025 59 R HN 0.596 nan 8.270 nan 0.000 0.469 60 L N 3.276 124.275 121.223 -0.373 0.000 2.333 60 L HA 0.455 4.795 4.340 0.000 0.000 0.280 60 L C -0.648 176.117 176.870 -0.175 0.000 1.004 60 L CA -0.633 54.111 54.840 -0.159 0.000 0.820 60 L CB 1.543 43.637 42.059 0.058 0.000 1.247 60 L HN 0.806 nan 8.230 nan 0.000 0.416 61 D N 1.380 121.670 120.400 -0.183 0.000 2.779 61 D HA 0.199 4.839 4.640 0.000 0.000 0.331 61 D C 0.828 177.016 176.300 -0.187 0.000 1.331 61 D CA -0.089 53.542 54.000 -0.615 0.000 0.866 61 D CB 0.752 41.218 40.800 -0.558 0.000 1.409 61 D HN 0.354 nan 8.370 nan 0.000 0.486 62 G N -0.121 108.523 108.800 -0.259 0.000 2.556 62 G HA2 -0.341 3.619 3.960 0.000 0.000 0.220 62 G HA3 -0.341 3.619 3.960 0.000 0.000 0.220 62 G C 0.902 175.911 174.900 0.182 0.000 1.156 62 G CA 1.589 46.748 45.100 0.099 0.000 0.766 62 G HN 0.615 nan 8.290 nan 0.000 0.583 63 D N 1.322 121.777 120.400 0.091 0.000 2.116 63 D HA -0.140 4.500 4.640 0.000 0.000 0.193 63 D C 2.136 178.531 176.300 0.159 0.000 0.998 63 D CA 1.635 55.705 54.000 0.116 0.000 0.836 63 D CB -0.294 40.510 40.800 0.007 0.000 0.951 63 D HN 0.548 nan 8.370 nan 0.000 0.449 64 N N -0.035 118.733 118.700 0.114 0.000 2.280 64 N HA -0.020 4.720 4.740 0.000 0.000 0.192 64 N C 1.170 176.796 175.510 0.193 0.000 1.109 64 N CA 0.145 53.284 53.050 0.149 0.000 0.855 64 N CB 0.327 38.887 38.487 0.122 0.000 0.974 64 N HN 0.191 nan 8.380 nan 0.000 0.482 65 I N 0.022 120.721 120.570 0.217 0.000 3.443 65 I HA 0.168 4.338 4.170 0.000 0.000 0.277 65 I C 2.212 178.405 176.117 0.127 0.000 1.169 65 I CA 0.102 61.520 61.300 0.196 0.000 1.419 65 I CB -0.557 37.603 38.000 0.267 0.000 1.331 65 I HN 0.063 nan 8.210 nan 0.000 0.458 66 R N 0.646 121.214 120.500 0.113 0.000 2.103 66 R HA -0.172 4.168 4.340 0.000 0.000 0.242 66 R C 1.338 177.401 176.300 -0.395 0.000 1.142 66 R CA 1.814 57.812 56.100 -0.170 0.000 0.960 66 R CB -0.112 30.005 30.300 -0.306 0.000 0.858 66 R HN 0.214 nan 8.270 nan 0.000 0.439 67 F N -1.663 118.317 119.950 0.050 0.000 2.647 67 F HA 0.313 4.840 4.527 0.000 0.000 0.300 67 F C 1.239 177.062 175.800 0.039 0.000 1.106 67 F CA -0.077 57.945 58.000 0.037 0.000 1.313 67 F CB 0.875 39.897 39.000 0.036 0.000 1.007 67 F HN 0.029 nan 8.300 nan 0.000 0.536 68 G N -0.293 108.602 108.800 0.159 0.000 2.844 68 G HA2 0.127 4.087 3.960 0.000 0.000 0.204 68 G HA3 0.127 4.087 3.960 0.000 0.000 0.204 68 G C 0.832 175.777 174.900 0.074 0.000 1.815 68 G CA -0.102 45.073 45.100 0.125 0.000 0.739 68 G HN 0.046 nan 8.290 nan 0.000 0.807 69 L N 1.022 122.292 121.223 0.079 0.000 2.043 69 L HA 0.009 4.349 4.340 0.000 0.000 0.212 69 L C 1.124 178.004 176.870 0.018 0.000 1.075 69 L CA 1.928 56.801 54.840 0.055 0.000 0.752 69 L CB -0.481 41.623 42.059 0.075 0.000 0.891 69 L HN 0.258 nan 8.230 nan 0.000 0.432 70 N N -0.460 118.240 118.700 -0.000 0.000 2.321 70 N HA 0.041 4.781 4.740 0.000 0.000 0.242 70 N C 1.025 176.474 175.510 -0.100 0.000 1.141 70 N CA 0.315 53.334 53.050 -0.051 0.000 0.864 70 N CB -0.024 38.424 38.487 -0.064 0.000 1.100 70 N HN 0.567 nan 8.380 nan 0.000 0.510 71 K N 0.151 120.504 120.400 -0.079 0.000 2.442 71 K HA -0.086 4.234 4.320 0.000 0.000 0.198 71 K C 0.383 176.915 176.600 -0.113 0.000 1.042 71 K CA 1.170 57.385 56.287 -0.120 0.000 0.958 71 K CB 0.094 32.573 32.500 -0.035 0.000 0.766 71 K HN 0.044 nan 8.250 nan 0.000 0.474 72 D N 1.000 121.347 120.400 -0.088 0.000 2.339 72 D HA 0.000 4.640 4.640 0.000 0.000 0.217 72 D C 0.389 176.623 176.300 -0.109 0.000 1.050 72 D CA -0.095 53.857 54.000 -0.080 0.000 0.856 72 D CB 0.022 40.792 40.800 -0.049 0.000 0.922 72 D HN 0.222 nan 8.370 nan 0.000 0.518 73 L N 0.549 121.682 121.223 -0.150 0.000 2.307 73 L HA 0.605 4.946 4.340 0.000 0.000 0.282 73 L C 1.107 177.792 176.870 -0.308 0.000 1.051 73 L CA -0.790 53.940 54.840 -0.184 0.000 0.804 73 L CB 1.986 43.947 42.059 -0.163 0.000 1.197 73 L HN -0.040 nan 8.230 nan 0.000 0.431 74 G N 0.760 109.370 108.800 -0.316 0.000 2.940 74 G HA2 0.378 4.338 3.960 0.000 0.000 0.164 74 G HA3 0.378 4.338 3.960 0.000 0.000 0.164 74 G C -0.267 174.245 174.900 -0.647 0.000 1.326 74 G CA -0.246 44.547 45.100 -0.512 0.000 1.020 74 G HN 0.424 nan 8.290 nan 0.000 0.586 75 F N 1.191 121.144 119.950 0.005 0.000 2.639 75 F HA 0.290 4.817 4.527 0.000 0.000 0.302 75 F C 1.695 177.506 175.800 0.018 0.000 1.097 75 F CA -0.717 57.294 58.000 0.018 0.000 1.294 75 F CB 0.035 39.051 39.000 0.027 0.000 1.027 75 F HN 0.236 nan 8.300 nan 0.000 0.550 76 S N -0.681 115.075 115.700 0.093 0.000 2.593 76 S HA 0.064 4.535 4.470 0.000 0.000 0.269 76 S C 1.464 176.094 174.600 0.051 0.000 1.334 76 S CA -0.344 57.896 58.200 0.066 0.000 1.015 76 S CB 1.316 64.531 63.200 0.024 0.000 0.912 76 S HN 0.292 nan 8.310 nan 0.000 0.541 77 E N 2.061 122.281 120.200 0.033 0.000 2.049 77 E HA -0.185 4.165 4.350 0.000 0.000 0.198 77 E C 2.084 178.681 176.600 -0.005 0.000 1.007 77 E CA 2.141 58.546 56.400 0.008 0.000 0.809 77 E CB -1.031 28.657 29.700 -0.019 0.000 0.749 77 E HN 0.823 nan 8.360 nan 0.000 0.450 78 A N 0.558 123.372 122.820 -0.011 0.000 1.883 78 A HA -0.234 4.086 4.320 0.000 0.000 0.217 78 A C 2.034 179.604 177.584 -0.022 0.000 1.186 78 A CA 2.123 54.148 52.037 -0.020 0.000 0.624 78 A CB -0.932 18.056 19.000 -0.020 0.000 0.822 78 A HN 0.355 nan 8.150 nan 0.000 0.444 79 D N -0.904 119.480 120.400 -0.025 0.000 2.144 79 D HA -0.090 4.550 4.640 0.000 0.000 0.200 79 D C 2.183 178.460 176.300 -0.037 0.000 0.978 79 D CA 0.789 54.759 54.000 -0.049 0.000 0.833 79 D CB -0.215 40.533 40.800 -0.086 0.000 0.961 79 D HN 0.148 nan 8.370 nan 0.000 0.470 80 R N 0.730 121.232 120.500 0.003 0.000 2.096 80 R HA 0.007 4.347 4.340 0.000 0.000 0.235 80 R C 1.747 178.064 176.300 0.029 0.000 1.127 80 R CA 0.618 56.743 56.100 0.042 0.000 0.968 80 R CB -0.931 29.433 30.300 0.106 0.000 0.861 80 R HN 0.289 nan 8.270 nan 0.000 0.440 81 N N 0.819 119.524 118.700 0.009 0.000 2.142 81 N HA -0.155 4.585 4.740 0.000 0.000 0.186 81 N C 1.696 177.201 175.510 -0.009 0.000 1.023 81 N CA 0.970 54.020 53.050 -0.001 0.000 0.852 81 N CB -0.173 38.300 38.487 -0.022 0.000 0.998 81 N HN 0.206 nan 8.380 nan 0.000 0.424 82 E N 1.528 121.716 120.200 -0.020 0.000 2.110 82 E HA -0.148 4.202 4.350 0.000 0.000 0.193 82 E C 1.591 178.172 176.600 -0.031 0.000 0.988 82 E CA 1.007 57.392 56.400 -0.026 0.000 0.804 82 E CB -0.393 29.287 29.700 -0.033 0.000 0.745 82 E HN 0.266 nan 8.360 nan 0.000 0.458 83 N N -0.074 118.600 118.700 -0.042 0.000 2.043 83 N HA -0.151 4.589 4.740 0.000 0.000 0.193 83 N C 1.639 177.101 175.510 -0.079 0.000 1.037 83 N CA 1.970 54.975 53.050 -0.075 0.000 0.851 83 N CB -0.243 38.198 38.487 -0.077 0.000 1.027 83 N HN 0.171 nan 8.380 nan 0.000 0.422 84 I N 0.812 121.369 120.570 -0.022 0.000 2.179 84 I HA -0.209 3.962 4.170 0.000 0.000 0.242 84 I C 2.491 178.651 176.117 0.073 0.000 1.088 84 I CA 1.066 62.401 61.300 0.059 0.000 1.357 84 I CB -1.178 36.885 38.000 0.105 0.000 1.051 84 I HN 0.357 nan 8.210 nan 0.000 0.409 85 R N 0.980 121.495 120.500 0.025 0.000 2.080 85 R HA -0.183 4.157 4.340 0.000 0.000 0.236 85 R C 2.515 178.837 176.300 0.036 0.000 1.137 85 R CA 1.646 57.756 56.100 0.017 0.000 0.943 85 R CB -0.096 30.200 30.300 -0.007 0.000 0.846 85 R HN 0.309 nan 8.270 nan 0.000 0.431 86 R N -0.002 120.510 120.500 0.020 0.000 2.081 86 R HA -0.114 4.226 4.340 0.000 0.000 0.235 86 R C 2.411 178.753 176.300 0.069 0.000 1.131 86 R CA 1.686 57.804 56.100 0.031 0.000 0.960 86 R CB -0.429 29.875 30.300 0.007 0.000 0.856 86 R HN 0.308 nan 8.270 nan 0.000 0.436 87 I N 0.732 121.330 120.570 0.047 0.000 2.208 87 I HA -0.286 3.885 4.170 0.000 0.000 0.245 87 I C 2.639 178.924 176.117 0.279 0.000 1.097 87 I CA 1.343 62.690 61.300 0.078 0.000 1.363 87 I CB -0.369 37.527 38.000 -0.174 0.000 1.051 87 I HN 0.203 nan 8.210 nan 0.000 0.413 88 A N 0.224 123.245 122.820 0.336 0.000 1.873 88 A HA -0.185 4.135 4.320 0.000 0.000 0.215 88 A C 2.244 179.980 177.584 0.253 0.000 1.186 88 A CA 1.413 53.698 52.037 0.413 0.000 0.616 88 A CB -0.437 18.694 19.000 0.219 0.000 0.823 88 A HN 0.337 nan 8.150 nan 0.000 0.442 89 E N -0.083 120.195 120.200 0.130 0.000 2.110 89 E HA -0.120 4.230 4.350 0.000 0.000 0.193 89 E C 2.179 178.844 176.600 0.109 0.000 0.988 89 E CA 1.334 57.770 56.400 0.060 0.000 0.804 89 E CB -0.467 29.253 29.700 0.033 0.000 0.745 89 E HN 0.419 nan 8.360 nan 0.000 0.458 90 V N 1.481 121.505 119.914 0.183 0.000 2.379 90 V HA -0.200 3.920 4.120 0.000 0.000 0.245 90 V C 2.463 178.798 176.094 0.400 0.000 1.044 90 V CA 1.637 64.094 62.300 0.262 0.000 1.036 90 V CB -0.800 31.195 31.823 0.287 0.000 0.664 90 V HN 0.231 nan 8.190 nan 0.000 0.453 91 A N -0.183 122.884 122.820 0.413 0.000 1.940 91 A HA -0.286 4.034 4.320 0.000 0.000 0.219 91 A C 2.337 180.196 177.584 0.458 0.000 1.176 91 A CA 2.264 54.594 52.037 0.489 0.000 0.631 91 A CB -0.505 18.845 19.000 0.583 0.000 0.814 91 A HN 0.527 nan 8.150 nan 0.000 0.446 92 K N -0.309 120.225 120.400 0.223 0.000 2.057 92 K HA -0.084 4.236 4.320 0.000 0.000 0.207 92 K C 1.870 178.501 176.600 0.052 0.000 1.049 92 K CA 1.370 57.616 56.287 -0.068 0.000 0.931 92 K CB -0.314 31.968 32.500 -0.363 0.000 0.714 92 K HN 0.496 nan 8.250 nan 0.000 0.440 93 L N -0.087 121.180 121.223 0.072 0.000 2.046 93 L HA -0.179 4.161 4.340 0.000 0.000 0.208 93 L C 2.296 179.145 176.870 -0.036 0.000 1.077 93 L CA 1.270 56.100 54.840 -0.017 0.000 0.747 93 L CB -0.439 41.575 42.059 -0.074 0.000 0.896 93 L HN 0.143 nan 8.230 nan 0.000 0.432 94 F N -0.091 119.903 119.950 0.074 0.000 2.146 94 F HA -0.196 4.331 4.527 0.000 0.000 0.298 94 F C 2.592 178.431 175.800 0.065 0.000 1.096 94 F CA 1.298 59.343 58.000 0.075 0.000 1.275 94 F CB -0.587 38.508 39.000 0.158 0.000 1.008 94 F HN 0.002 nan 8.300 nan 0.000 0.480 95 A N -0.511 122.479 122.820 0.283 0.000 1.933 95 A HA -0.255 4.065 4.320 0.000 0.000 0.218 95 A C 1.828 179.472 177.584 0.100 0.000 1.175 95 A CA 2.075 54.230 52.037 0.197 0.000 0.628 95 A CB -0.978 18.174 19.000 0.253 0.000 0.814 95 A HN 0.374 nan 8.150 nan 0.000 0.444 96 D N -0.131 120.302 120.400 0.056 0.000 2.219 96 D HA -0.114 4.527 4.640 0.000 0.000 0.205 96 D C 1.977 178.264 176.300 -0.022 0.000 0.970 96 D CA 1.498 55.502 54.000 0.006 0.000 0.851 96 D CB -0.036 40.751 40.800 -0.022 0.000 0.943 96 D HN 0.471 nan 8.370 nan 0.000 0.488 97 S N -0.924 114.749 115.700 -0.045 0.000 2.631 97 S HA 0.030 4.501 4.470 0.000 0.000 0.217 97 S C 0.286 174.845 174.600 -0.068 0.000 0.958 97 S CA -0.113 58.031 58.200 -0.093 0.000 0.920 97 S CB -0.499 62.588 63.200 -0.189 0.000 0.776 97 S HN 0.244 nan 8.310 nan 0.000 0.517 98 N N 0.686 119.381 118.700 -0.008 0.000 2.746 98 N HA -0.146 4.594 4.740 0.000 0.000 0.250 98 N C -0.740 174.786 175.510 0.028 0.000 1.055 98 N CA 0.985 54.045 53.050 0.017 0.000 0.699 98 N CB -1.660 36.830 38.487 0.004 0.000 0.919 98 N HN 0.552 nan 8.380 nan 0.000 0.548 99 S N -0.469 115.284 115.700 0.088 0.000 2.634 99 S HA 0.779 5.249 4.470 0.000 0.000 0.296 99 S C -0.499 174.238 174.600 0.229 0.000 1.104 99 S CA -0.861 57.457 58.200 0.196 0.000 0.920 99 S CB 1.219 64.599 63.200 0.301 0.000 1.111 99 S HN 0.236 nan 8.310 nan 0.000 0.493 100 I N 3.041 123.754 120.570 0.238 0.000 2.306 100 I HA 0.425 4.595 4.170 0.000 0.000 0.288 100 I C 0.399 176.599 176.117 0.138 0.000 1.036 100 I CA -0.588 60.804 61.300 0.153 0.000 1.221 100 I CB 1.121 39.185 38.000 0.106 0.000 1.385 100 I HN 0.721 nan 8.210 nan 0.000 0.472 101 A N 8.142 131.044 122.820 0.138 0.000 2.363 101 A HA 0.732 5.052 4.320 0.000 0.000 0.270 101 A C -0.355 177.235 177.584 0.010 0.000 1.121 101 A CA -0.209 51.869 52.037 0.069 0.000 0.800 101 A CB 0.321 19.428 19.000 0.178 0.000 1.052 101 A HN 0.707 nan 8.150 nan 0.000 0.493 102 I N 2.396 122.921 120.570 -0.074 0.000 2.439 102 I HA 0.364 4.534 4.170 0.000 0.000 0.285 102 I C 0.167 176.183 176.117 -0.169 0.000 1.021 102 I CA -0.287 60.947 61.300 -0.110 0.000 1.091 102 I CB 2.326 40.249 38.000 -0.129 0.000 1.242 102 I HN 0.753 nan 8.210 nan 0.000 0.439 103 T N 1.494 115.926 114.554 -0.203 0.000 2.885 103 T HA 0.651 5.001 4.350 0.000 0.000 0.285 103 T C -0.171 174.278 174.700 -0.418 0.000 1.019 103 T CA -0.761 61.160 62.100 -0.298 0.000 1.010 103 T CB 1.757 70.370 68.868 -0.425 0.000 1.022 103 T HN 0.537 nan 8.240 nan 0.000 0.466 104 S N 1.743 117.123 115.700 -0.534 0.000 2.279 104 S HA 0.600 5.070 4.470 0.000 0.000 0.176 104 S C -1.148 173.048 174.600 -0.673 0.000 1.554 104 S CA -0.854 57.051 58.200 -0.492 0.000 1.242 104 S CB -0.653 62.320 63.200 -0.378 0.000 1.163 104 S HN 0.593 nan 8.310 nan 0.000 0.449 105 F N 0.862 120.631 119.950 -0.303 0.000 2.532 105 F HA 0.570 5.098 4.527 0.000 0.000 0.321 105 F C 1.462 177.230 175.800 -0.054 0.000 1.089 105 F CA -1.385 56.520 58.000 -0.158 0.000 0.926 105 F CB 1.130 40.031 39.000 -0.166 0.000 1.168 105 F HN 0.251 nan 8.300 nan 0.000 0.459 106 I N 1.007 121.673 120.570 0.161 0.000 2.185 106 I HA -0.323 3.847 4.170 0.000 0.000 0.246 106 I C 1.186 177.474 176.117 0.285 0.000 1.088 106 I CA 1.445 62.831 61.300 0.144 0.000 1.347 106 I CB -0.560 37.472 38.000 0.054 0.000 1.041 106 I HN 0.794 nan 8.210 nan 0.000 0.415 107 S N -0.294 115.591 115.700 0.308 0.000 3.336 107 S HA -0.141 4.329 4.470 0.000 0.000 0.362 107 S C -0.903 173.834 174.600 0.228 0.000 0.941 107 S CA 0.435 58.846 58.200 0.352 0.000 1.297 107 S CB -1.787 61.794 63.200 0.634 0.000 0.915 107 S HN 0.420 nan 8.310 nan 0.000 0.527 108 P HA -0.129 nan 4.420 nan 0.000 0.218 108 P C 0.328 177.289 177.300 -0.565 0.000 1.148 108 P CA 1.310 64.283 63.100 -0.211 0.000 0.822 108 P CB -0.126 31.376 31.700 -0.329 0.000 0.784 109 Y N -0.546 119.701 120.300 -0.090 0.000 2.310 109 Y HA 0.298 4.848 4.550 0.000 0.000 0.326 109 Y C 2.265 178.081 175.900 -0.140 0.000 1.151 109 Y CA -0.558 57.465 58.100 -0.128 0.000 1.195 109 Y CB 0.485 38.904 38.460 -0.067 0.000 1.210 109 Y HN -0.285 nan 8.280 nan 0.000 0.483 110 R N 1.293 121.796 120.500 0.004 0.000 2.105 110 R HA -0.193 4.147 4.340 0.000 0.000 0.239 110 R C 1.984 178.259 176.300 -0.042 0.000 1.135 110 R CA 1.935 57.997 56.100 -0.064 0.000 0.967 110 R CB -0.113 30.141 30.300 -0.076 0.000 0.861 110 R HN 0.713 nan 8.270 nan 0.000 0.442 111 K N 0.514 120.910 120.400 -0.006 0.000 2.209 111 K HA -0.136 4.184 4.320 0.000 0.000 0.204 111 K C 0.973 177.545 176.600 -0.046 0.000 1.048 111 K CA 1.813 58.073 56.287 -0.044 0.000 0.940 111 K CB 0.006 32.471 32.500 -0.058 0.000 0.729 111 K HN -0.006 nan 8.250 nan 0.000 0.451 112 D N 1.492 121.907 120.400 0.025 0.000 2.084 112 D HA -0.119 4.521 4.640 0.000 0.000 0.194 112 D C 2.024 178.256 176.300 -0.113 0.000 0.990 112 D CA 1.356 55.377 54.000 0.035 0.000 0.826 112 D CB -0.091 40.813 40.800 0.174 0.000 0.971 112 D HN 0.246 nan 8.370 nan 0.000 0.453 113 R N 0.382 120.798 120.500 -0.140 0.000 2.115 113 R HA -0.038 4.302 4.340 0.000 0.000 0.226 113 R C 1.816 177.877 176.300 -0.400 0.000 1.100 113 R CA 1.015 56.910 56.100 -0.341 0.000 0.980 113 R CB -0.357 29.840 30.300 -0.172 0.000 0.875 113 R HN 0.176 nan 8.270 nan 0.000 0.445 114 D N -0.612 119.635 120.400 -0.255 0.000 2.104 114 D HA -0.144 4.496 4.640 0.000 0.000 0.194 114 D C 1.369 177.492 176.300 -0.295 0.000 0.994 114 D CA 1.721 55.570 54.000 -0.251 0.000 0.830 114 D CB 0.040 40.746 40.800 -0.157 0.000 0.959 114 D HN 0.074 nan 8.370 nan 0.000 0.452 115 T N -0.505 113.902 114.554 -0.245 0.000 2.720 115 T HA -0.141 4.210 4.350 0.000 0.000 0.268 115 T C 1.903 176.428 174.700 -0.292 0.000 1.037 115 T CA 1.542 63.514 62.100 -0.213 0.000 1.144 115 T CB -0.524 68.260 68.868 -0.140 0.000 0.864 115 T HN 0.301 nan 8.240 nan 0.000 0.444 116 A N 1.452 123.998 122.820 -0.458 0.000 1.898 116 A HA -0.065 4.255 4.320 0.000 0.000 0.216 116 A C 2.284 179.390 177.584 -0.796 0.000 1.181 116 A CA 1.715 53.419 52.037 -0.555 0.000 0.620 116 A CB -0.560 17.816 19.000 -1.040 0.000 0.819 116 A HN 0.425 nan 8.150 nan 0.000 0.442 117 R N -0.456 119.272 120.500 -1.286 0.000 2.070 117 R HA -0.209 4.131 4.340 0.000 0.000 0.233 117 R C 2.489 178.485 176.300 -0.507 0.000 1.137 117 R CA 1.874 57.167 56.100 -1.346 0.000 0.945 117 R CB -0.410 29.326 30.300 -0.939 0.000 0.845 117 R HN 0.716 nan 8.270 nan 0.000 0.430 118 Q N 0.617 120.209 119.800 -0.346 0.000 2.077 118 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 118 Q C 2.211 178.134 176.000 -0.128 0.000 0.989 118 Q CA 2.003 57.694 55.803 -0.186 0.000 0.853 118 Q CB -0.198 28.446 28.738 -0.156 0.000 0.907 118 Q HN 0.486 nan 8.270 nan 0.000 0.418 119 L N -0.109 121.035 121.223 -0.131 0.000 2.079 119 L HA -0.239 4.101 4.340 0.000 0.000 0.210 119 L C 2.579 179.383 176.870 -0.109 0.000 1.081 119 L CA 1.317 56.094 54.840 -0.105 0.000 0.752 119 L CB -0.562 41.437 42.059 -0.101 0.000 0.896 119 L HN 0.407 nan 8.230 nan 0.000 0.433 120 H N -0.385 118.615 119.070 -0.116 0.000 2.403 120 H HA -0.044 4.512 4.556 0.000 0.000 0.298 120 H C 1.718 177.035 175.328 -0.019 0.000 1.059 120 H CA 1.024 57.059 56.048 -0.022 0.000 1.363 120 H CB 0.283 30.079 29.762 0.058 0.000 1.410 120 H HN 0.457 nan 8.280 nan 0.000 0.528 121 E N 1.480 121.715 120.200 0.059 0.000 2.516 121 E HA -0.013 4.337 4.350 0.000 0.000 0.199 121 E C 0.613 177.219 176.600 0.011 0.000 1.069 121 E CA -0.004 56.416 56.400 0.034 0.000 0.876 121 E CB 0.264 29.963 29.700 -0.002 0.000 0.843 121 E HN 0.167 nan 8.360 nan 0.000 0.530 122 V N -1.034 118.875 119.914 -0.009 0.000 2.509 122 V HA 0.568 4.688 4.120 0.000 0.000 0.284 122 V C 0.374 176.463 176.094 -0.008 0.000 1.047 122 V CA -1.114 61.177 62.300 -0.016 0.000 0.952 122 V CB 1.138 32.942 31.823 -0.033 0.000 0.988 122 V HN 0.035 nan 8.190 nan 0.000 0.469 123 A N 3.735 126.554 122.820 -0.003 0.000 2.586 123 A HA 0.355 4.675 4.320 0.000 0.000 0.231 123 A C 0.684 178.263 177.584 -0.008 0.000 1.055 123 A CA 0.993 53.030 52.037 0.000 0.000 0.756 123 A CB -0.170 18.830 19.000 0.001 0.000 0.988 123 A HN 1.290 nan 8.150 nan 0.000 0.509 124 T N 2.170 116.721 114.554 -0.005 0.000 2.918 124 T HA 0.524 4.874 4.350 0.000 0.000 0.283 124 T C -2.420 172.274 174.700 -0.011 0.000 1.001 124 T CA -1.611 60.482 62.100 -0.012 0.000 1.041 124 T CB 0.589 69.451 68.868 -0.009 0.000 1.028 124 T HN 0.541 nan 8.240 nan 0.000 0.511 125 P HA 0.201 nan 4.420 nan 0.000 0.257 125 P C 0.578 177.873 177.300 -0.008 0.000 1.359 125 P CA 0.509 63.602 63.100 -0.012 0.000 1.239 125 P CB -0.353 31.338 31.700 -0.015 0.000 1.549 126 G N 2.646 111.443 108.800 -0.005 0.000 3.180 126 G HA2 -0.143 3.817 3.960 0.000 0.000 0.197 126 G HA3 -0.143 3.817 3.960 0.000 0.000 0.197 126 G C -0.014 174.886 174.900 0.001 0.000 1.149 126 G CA -0.476 44.623 45.100 -0.002 0.000 0.847 126 G HN 0.444 nan 8.290 nan 0.000 0.469 127 E N 1.013 121.215 120.200 0.002 0.000 2.342 127 E HA 0.480 4.831 4.350 0.000 0.000 0.257 127 E C 0.473 177.078 176.600 0.008 0.000 1.150 127 E CA -0.427 55.978 56.400 0.008 0.000 0.926 127 E CB 0.825 30.532 29.700 0.012 0.000 1.074 127 E HN 0.333 nan 8.360 nan 0.000 0.449 128 E N 0.183 120.391 120.200 0.013 0.000 2.474 128 E HA 0.061 4.411 4.350 0.000 0.000 0.195 128 E C 0.141 176.751 176.600 0.018 0.000 1.039 128 E CA 0.236 56.643 56.400 0.013 0.000 0.881 128 E CB 0.469 30.177 29.700 0.013 0.000 0.970 128 E HN 0.574 nan 8.360 nan 0.000 0.486 129 T N -3.274 111.293 114.554 0.023 0.000 2.883 129 T HA 0.673 5.023 4.350 0.000 0.000 0.296 129 T C 0.581 175.302 174.700 0.035 0.000 1.117 129 T CA -0.621 61.498 62.100 0.032 0.000 1.006 129 T CB 2.125 71.019 68.868 0.044 0.000 1.191 129 T HN -0.063 nan 8.240 nan 0.000 0.508 130 G N 0.115 108.942 108.800 0.044 0.000 2.582 130 G HA2 0.646 4.606 3.960 0.000 0.000 0.232 130 G HA3 0.646 4.606 3.960 0.000 0.000 0.232 130 G C -0.829 174.118 174.900 0.077 0.000 1.458 130 G CA -1.125 44.006 45.100 0.052 0.000 1.062 130 G HN 0.799 nan 8.290 nan 0.000 0.566 131 L N 0.493 121.785 121.223 0.116 0.000 2.342 131 L HA 0.382 4.722 4.340 0.000 0.000 0.271 131 L C -2.307 174.666 176.870 0.172 0.000 1.008 131 L CA -1.827 53.096 54.840 0.139 0.000 0.818 131 L CB 2.542 44.703 42.059 0.171 0.000 1.296 131 L HN 0.237 nan 8.230 nan 0.000 0.427 132 P HA 0.014 nan 4.420 nan 0.000 0.265 132 P C -1.255 176.097 177.300 0.087 0.000 1.193 132 P CA 0.235 63.357 63.100 0.036 0.000 0.765 132 P CB 0.216 31.737 31.700 -0.299 0.000 0.823 133 F N 4.163 124.087 119.950 -0.043 0.000 2.434 133 F HA 0.385 4.912 4.527 0.000 0.000 0.355 133 F C -0.960 174.826 175.800 -0.023 0.000 1.115 133 F CA -0.869 57.054 58.000 -0.129 0.000 1.010 133 F CB 1.067 39.947 39.000 -0.200 0.000 1.234 133 F HN -0.057 nan 8.300 nan 0.000 0.439 134 V N 6.082 125.785 119.914 -0.351 0.000 2.304 134 V HA 0.181 4.301 4.120 0.000 0.000 0.269 134 V C 0.009 175.906 176.094 -0.327 0.000 1.036 134 V CA -0.630 61.563 62.300 -0.179 0.000 0.840 134 V CB 0.965 32.784 31.823 -0.007 0.000 1.036 134 V HN 0.720 nan 8.190 nan 0.000 0.466 135 E N 4.293 124.368 120.200 -0.207 0.000 2.180 135 E HA 0.355 4.705 4.350 0.000 0.000 0.283 135 E C -1.056 175.550 176.600 0.010 0.000 1.061 135 E CA -0.350 56.006 56.400 -0.073 0.000 0.861 135 E CB 1.213 30.969 29.700 0.095 0.000 1.056 135 E HN 0.500 nan 8.360 nan 0.000 0.407 136 V N 6.378 126.330 119.914 0.063 0.000 2.328 136 V HA 0.066 4.187 4.120 0.000 0.000 0.278 136 V C -0.587 175.634 176.094 0.212 0.000 1.021 136 V CA -0.810 61.541 62.300 0.085 0.000 0.838 136 V CB 0.554 32.398 31.823 0.034 0.000 0.999 136 V HN 0.586 nan 8.190 nan 0.000 0.447 137 Y N 5.954 126.296 120.300 0.070 0.000 2.452 137 Y HA 0.422 4.972 4.550 0.000 0.000 0.348 137 Y C 0.019 175.991 175.900 0.121 0.000 0.985 137 Y CA -1.112 57.045 58.100 0.094 0.000 1.214 137 Y CB 1.174 39.636 38.460 0.004 0.000 1.136 137 Y HN 0.386 nan 8.280 nan 0.000 0.523 138 V N 7.328 127.353 119.914 0.184 0.000 2.299 138 V HA 0.094 4.214 4.120 0.000 0.000 0.255 138 V C -0.175 175.807 176.094 -0.187 0.000 1.100 138 V CA -0.533 61.760 62.300 -0.012 0.000 0.938 138 V CB 0.324 32.153 31.823 0.011 0.000 1.139 138 V HN 0.637 nan 8.190 nan 0.000 0.490 139 D N 4.587 124.738 120.400 -0.415 0.000 2.274 139 D HA 0.539 5.179 4.640 0.000 0.000 0.239 139 D C -0.464 175.706 176.300 -0.217 0.000 1.104 139 D CA -0.063 53.602 54.000 -0.558 0.000 0.840 139 D CB 1.742 42.039 40.800 -0.839 0.000 1.100 139 D HN 0.448 nan 8.370 nan 0.000 0.477 140 V N 1.418 121.171 119.914 -0.269 0.000 2.971 140 V HA 0.733 4.854 4.120 0.000 0.000 0.309 140 V C -2.826 173.032 176.094 -0.394 0.000 1.130 140 V CA -2.147 59.882 62.300 -0.452 0.000 0.964 140 V CB 1.662 33.292 31.823 -0.320 0.000 1.029 140 V HN 0.342 nan 8.190 nan 0.000 0.427 141 P HA 0.212 nan 4.420 nan 0.000 0.272 141 P C 0.907 178.069 177.300 -0.230 0.000 1.223 141 P CA 0.026 62.954 63.100 -0.287 0.000 0.784 141 P CB 1.296 32.820 31.700 -0.295 0.000 0.923 142 V N 1.859 121.687 119.914 -0.144 0.000 2.469 142 V HA -0.282 3.838 4.120 0.000 0.000 0.251 142 V C 1.629 177.586 176.094 -0.228 0.000 1.064 142 V CA 2.179 64.388 62.300 -0.151 0.000 1.066 142 V CB -0.931 30.861 31.823 -0.052 0.000 0.667 142 V HN 0.473 nan 8.190 nan 0.000 0.461 143 E N 0.011 120.105 120.200 -0.176 0.000 2.118 143 E HA -0.160 4.190 4.350 0.000 0.000 0.195 143 E C 2.116 178.600 176.600 -0.193 0.000 0.992 143 E CA 1.651 57.952 56.400 -0.165 0.000 0.804 143 E CB -0.536 29.097 29.700 -0.111 0.000 0.741 143 E HN 0.551 nan 8.360 nan 0.000 0.458 144 V N 0.815 120.600 119.914 -0.215 0.000 2.307 144 V HA -0.245 3.875 4.120 0.000 0.000 0.245 144 V C 2.201 178.170 176.094 -0.207 0.000 1.045 144 V CA 1.752 63.935 62.300 -0.194 0.000 1.024 144 V CB -0.829 30.845 31.823 -0.250 0.000 0.651 144 V HN 0.361 nan 8.190 nan 0.000 0.449 145 A N -0.452 122.205 122.820 -0.272 0.000 1.902 145 A HA -0.255 4.065 4.320 0.000 0.000 0.217 145 A C 2.167 179.452 177.584 -0.498 0.000 1.181 145 A CA 1.929 53.781 52.037 -0.309 0.000 0.623 145 A CB -0.479 18.339 19.000 -0.304 0.000 0.818 145 A HN 0.623 nan 8.150 nan 0.000 0.443 146 E N -0.686 119.125 120.200 -0.647 0.000 2.150 146 E HA -0.220 4.130 4.350 0.000 0.000 0.193 146 E C 2.247 178.707 176.600 -0.233 0.000 0.985 146 E CA 1.127 57.189 56.400 -0.562 0.000 0.814 146 E CB -0.137 29.315 29.700 -0.412 0.000 0.752 146 E HN 0.886 nan 8.360 nan 0.000 0.466 147 Q N 1.059 120.752 119.800 -0.179 0.000 2.311 147 Q HA -0.117 4.223 4.340 0.000 0.000 0.203 147 Q C 1.759 177.719 176.000 -0.067 0.000 0.954 147 Q CA 0.777 56.522 55.803 -0.098 0.000 0.885 147 Q CB 0.188 28.876 28.738 -0.082 0.000 0.963 147 Q HN 0.158 nan 8.270 nan 0.000 0.471 148 R N 0.658 121.113 120.500 -0.074 0.000 2.046 148 R HA -0.045 4.295 4.340 0.000 0.000 0.223 148 R C 0.453 176.756 176.300 0.006 0.000 1.179 148 R CA 0.753 56.836 56.100 -0.028 0.000 0.952 148 R CB -0.303 29.984 30.300 -0.023 0.000 0.843 148 R HN 0.200 nan 8.270 nan 0.000 0.439 149 D N 0.113 120.541 120.400 0.046 0.000 2.745 149 D HA -0.094 4.546 4.640 0.000 0.000 0.225 149 D C -1.766 174.582 176.300 0.081 0.000 1.212 149 D CA 0.102 54.186 54.000 0.140 0.000 0.632 149 D CB -0.147 40.731 40.800 0.130 0.000 0.994 149 D HN 0.143 nan 8.370 nan 0.000 0.407 150 P HA -0.153 nan 4.420 nan 0.000 0.217 150 P C 0.844 178.160 177.300 0.028 0.000 1.148 150 P CA 1.360 64.481 63.100 0.034 0.000 0.828 150 P CB 0.138 31.855 31.700 0.028 0.000 0.783 151 K N -2.254 118.169 120.400 0.038 0.000 2.358 151 K HA 0.336 4.656 4.320 0.000 0.000 0.197 151 K C 1.216 177.816 176.600 -0.000 0.000 1.025 151 K CA 0.556 56.853 56.287 0.018 0.000 1.104 151 K CB -0.091 32.422 32.500 0.021 0.000 0.855 151 K HN 0.066 nan 8.250 nan 0.000 0.531 152 G N 1.581 110.388 108.800 0.012 0.000 2.162 152 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 152 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 152 G C 0.793 175.647 174.900 -0.077 0.000 0.976 152 G CA 0.343 45.435 45.100 -0.013 0.000 0.655 152 G HN 0.236 nan 8.290 nan 0.000 0.533 153 L N -1.530 119.622 121.223 -0.117 0.000 2.042 153 L HA -0.129 4.211 4.340 0.000 0.000 0.210 153 L C 2.582 179.056 176.870 -0.660 0.000 1.076 153 L CA 1.913 56.526 54.840 -0.378 0.000 0.749 153 L CB -0.522 41.336 42.059 -0.336 0.000 0.893 153 L HN 0.348 nan 8.230 nan 0.000 0.432 154 Y N -0.033 120.065 120.300 -0.337 0.000 2.181 154 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 154 Y C 2.763 178.529 175.900 -0.222 0.000 1.146 154 Y CA 1.329 59.266 58.100 -0.271 0.000 1.164 154 Y CB -0.235 38.198 38.460 -0.044 0.000 0.982 154 Y HN 0.015 nan 8.280 nan 0.000 0.515 155 K N 1.151 121.542 120.400 -0.015 0.000 2.002 155 K HA -0.188 4.132 4.320 0.000 0.000 0.209 155 K C 1.712 178.252 176.600 -0.099 0.000 1.048 155 K CA 1.662 57.928 56.287 -0.036 0.000 0.930 155 K CB -0.291 32.194 32.500 -0.025 0.000 0.714 155 K HN 0.297 nan 8.250 nan 0.000 0.438 156 K N -0.089 120.214 120.400 -0.162 0.000 2.362 156 K HA -0.048 4.272 4.320 0.000 0.000 0.200 156 K C 1.970 178.433 176.600 -0.229 0.000 1.046 156 K CA 0.826 57.009 56.287 -0.175 0.000 0.952 156 K CB 0.019 32.410 32.500 -0.182 0.000 0.753 156 K HN 0.162 nan 8.250 nan 0.000 0.466 157 A N 1.333 123.940 122.820 -0.355 0.000 1.930 157 A HA -0.069 4.251 4.320 0.000 0.000 0.215 157 A C 1.715 179.221 177.584 -0.129 0.000 1.176 157 A CA 0.783 52.605 52.037 -0.358 0.000 0.632 157 A CB -0.110 18.473 19.000 -0.695 0.000 0.819 157 A HN 0.152 nan 8.150 nan 0.000 0.445 158 R N 0.047 120.499 120.500 -0.081 0.000 2.340 158 R HA 0.082 4.422 4.340 0.000 0.000 0.215 158 R C -0.276 176.008 176.300 -0.027 0.000 1.017 158 R CA 0.496 56.585 56.100 -0.018 0.000 1.111 158 R CB -0.045 30.262 30.300 0.011 0.000 1.049 158 R HN 0.601 nan 8.270 nan 0.000 0.490 159 E N -1.073 119.097 120.200 -0.050 0.000 3.067 159 E HA 0.121 4.471 4.350 0.000 0.000 0.188 159 E C 0.532 177.106 176.600 -0.043 0.000 0.964 159 E CA 0.083 56.459 56.400 -0.040 0.000 1.286 159 E CB 1.403 31.077 29.700 -0.044 0.000 1.051 159 E HN 0.337 nan 8.360 nan 0.000 0.465 160 G N 1.179 109.952 108.800 -0.044 0.000 2.262 160 G HA2 -0.427 3.533 3.960 0.000 0.000 0.269 160 G HA3 -0.427 3.533 3.960 0.000 0.000 0.269 160 G C 1.326 176.195 174.900 -0.052 0.000 0.984 160 G CA 1.087 46.164 45.100 -0.039 0.000 0.649 160 G HN 0.287 nan 8.290 nan 0.000 0.548 161 V N 0.219 120.093 119.914 -0.067 0.000 2.453 161 V HA -0.050 4.070 4.120 0.000 0.000 0.252 161 V C 1.614 177.657 176.094 -0.084 0.000 1.068 161 V CA 2.006 64.265 62.300 -0.068 0.000 1.070 161 V CB -0.306 31.471 31.823 -0.077 0.000 0.664 161 V HN 0.547 nan 8.190 nan 0.000 0.461 162 I N 0.294 120.794 120.570 -0.117 0.000 2.378 162 I HA 0.322 4.493 4.170 0.000 0.000 0.291 162 I C 0.069 176.140 176.117 -0.077 0.000 0.992 162 I CA -0.375 60.849 61.300 -0.126 0.000 1.154 162 I CB 1.578 39.448 38.000 -0.216 0.000 1.315 162 I HN 0.027 nan 8.210 nan 0.000 0.448 163 K N 6.576 126.937 120.400 -0.064 0.000 2.154 163 K HA 0.149 4.469 4.320 0.000 0.000 0.264 163 K C -0.034 176.569 176.600 0.004 0.000 1.008 163 K CA -0.259 56.012 56.287 -0.028 0.000 0.937 163 K CB 0.702 33.184 32.500 -0.030 0.000 1.002 163 K HN 0.746 nan 8.250 nan 0.000 0.469 164 E N 2.013 122.235 120.200 0.036 0.000 1.626 164 E HA -0.276 4.074 4.350 0.000 0.000 0.273 164 E C -1.441 175.219 176.600 0.099 0.000 1.490 164 E CA 0.482 56.920 56.400 0.064 0.000 0.961 164 E CB -1.152 28.579 29.700 0.052 0.000 0.824 164 E HN 0.379 nan 8.360 nan 0.000 0.316 165 F N 3.021 122.931 119.950 -0.067 0.000 2.426 165 F HA 0.260 4.787 4.527 0.000 0.000 0.348 165 F C 0.278 176.036 175.800 -0.070 0.000 1.124 165 F CA -0.670 57.267 58.000 -0.105 0.000 1.008 165 F CB 1.537 40.441 39.000 -0.160 0.000 1.139 165 F HN 0.235 nan 8.300 nan 0.000 0.452 166 T N 5.193 119.456 114.554 -0.486 0.000 2.819 166 T HA 0.298 4.648 4.350 0.000 0.000 0.282 166 T C 1.059 175.631 174.700 -0.214 0.000 1.013 166 T CA 1.786 63.684 62.100 -0.336 0.000 1.159 166 T CB -0.164 68.487 68.868 -0.361 0.000 1.007 166 T HN 1.200 nan 8.240 nan 0.000 0.514 167 G N 2.639 111.439 108.800 0.001 0.000 2.241 167 G HA2 -0.239 3.722 3.960 0.000 0.000 0.244 167 G HA3 -0.239 3.722 3.960 0.000 0.000 0.244 167 G C 0.696 175.707 174.900 0.184 0.000 0.998 167 G CA 0.257 45.428 45.100 0.118 0.000 0.621 167 G HN 0.604 nan 8.290 nan 0.000 0.519 168 I N 0.502 121.193 120.570 0.202 0.000 3.518 168 I HA 0.218 4.388 4.170 0.000 0.000 0.260 168 I C 2.087 178.286 176.117 0.136 0.000 1.148 168 I CA 1.997 63.423 61.300 0.211 0.000 1.440 168 I CB -0.301 37.877 38.000 0.297 0.000 1.485 168 I HN 0.569 nan 8.210 nan 0.000 0.456 169 S N -0.069 115.709 115.700 0.131 0.000 2.846 169 S HA 0.743 5.213 4.470 0.000 0.000 0.249 169 S C 0.259 174.905 174.600 0.076 0.000 1.028 169 S CA -0.197 58.058 58.200 0.091 0.000 1.043 169 S CB 0.693 63.943 63.200 0.083 0.000 0.990 169 S HN 0.289 nan 8.310 nan 0.000 0.564 170 A N 2.047 124.906 122.820 0.064 0.000 2.589 170 A HA 0.820 5.141 4.320 0.000 0.000 0.296 170 A C -3.321 174.271 177.584 0.012 0.000 1.062 170 A CA -1.443 50.622 52.037 0.048 0.000 0.686 170 A CB 1.219 20.239 19.000 0.034 0.000 1.282 170 A HN 0.148 nan 8.150 nan 0.000 0.404 171 P HA 0.370 nan 4.420 nan 0.000 0.281 171 P C -1.472 175.745 177.300 -0.137 0.000 1.249 171 P CA -0.124 62.958 63.100 -0.029 0.000 0.810 171 P CB 0.906 32.609 31.700 0.006 0.000 1.008 172 Y N 1.278 121.483 120.300 -0.158 0.000 2.331 172 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 172 Y C -0.058 175.754 175.900 -0.146 0.000 0.992 172 Y CA -0.561 57.425 58.100 -0.190 0.000 1.121 172 Y CB 1.348 39.746 38.460 -0.104 0.000 1.184 172 Y HN 0.315 nan 8.280 nan 0.000 0.469 173 E N 5.481 125.185 120.200 -0.828 0.000 2.035 173 E HA 0.494 4.845 4.350 0.000 0.000 0.271 173 E C -0.590 175.536 176.600 -0.789 0.000 0.953 173 E CA -0.735 55.334 56.400 -0.552 0.000 0.777 173 E CB 0.933 30.438 29.700 -0.325 0.000 1.104 173 E HN 0.764 nan 8.360 nan 0.000 0.408 174 A N 4.986 127.512 122.820 -0.490 0.000 2.511 174 A HA 0.245 4.565 4.320 0.000 0.000 0.242 174 A C -2.099 175.206 177.584 -0.466 0.000 1.069 174 A CA -1.036 50.715 52.037 -0.476 0.000 0.763 174 A CB -0.233 18.674 19.000 -0.155 0.000 1.001 174 A HN 0.343 nan 8.150 nan 0.000 0.498 175 P HA 0.313 nan 4.420 nan 0.000 0.271 175 P C 0.521 177.682 177.300 -0.232 0.000 1.216 175 P CA 0.330 63.221 63.100 -0.348 0.000 0.771 175 P CB 1.337 32.848 31.700 -0.315 0.000 0.864 176 A N 3.626 126.371 122.820 -0.126 0.000 1.935 176 A HA 0.002 4.322 4.320 0.000 0.000 0.214 176 A C 0.889 178.460 177.584 -0.022 0.000 1.178 176 A CA 1.029 53.030 52.037 -0.061 0.000 0.640 176 A CB -0.234 18.743 19.000 -0.039 0.000 0.825 176 A HN 0.537 nan 8.150 nan 0.000 0.447 177 N N 0.797 119.485 118.700 -0.019 0.000 2.679 177 N HA 0.226 4.966 4.740 0.000 0.000 0.302 177 N C -2.970 172.556 175.510 0.027 0.000 1.941 177 N CA -0.713 52.348 53.050 0.018 0.000 0.875 177 N CB 1.017 39.519 38.487 0.025 0.000 1.278 177 N HN 0.379 nan 8.380 nan 0.000 0.490 178 P HA 0.196 nan 4.420 nan 0.000 0.272 178 P C 0.533 177.842 177.300 0.015 0.000 1.223 178 P CA -0.056 63.068 63.100 0.039 0.000 0.784 178 P CB 1.754 33.501 31.700 0.077 0.000 0.923 179 E N 0.269 120.447 120.200 -0.037 0.000 2.110 179 E HA -0.036 4.314 4.350 0.000 0.000 0.193 179 E C 0.236 176.592 176.600 -0.406 0.000 0.988 179 E CA 1.197 57.487 56.400 -0.184 0.000 0.804 179 E CB -0.170 29.397 29.700 -0.222 0.000 0.745 179 E HN 0.240 nan 8.360 nan 0.000 0.458 180 V N 0.235 119.994 119.914 -0.258 0.000 2.623 180 V HA 0.216 4.336 4.120 0.000 0.000 0.304 180 V C -0.988 175.146 176.094 0.067 0.000 1.054 180 V CA -0.829 61.362 62.300 -0.181 0.000 0.882 180 V CB 1.655 33.336 31.823 -0.237 0.000 1.002 180 V HN 0.185 nan 8.190 nan 0.000 0.424 181 H N 4.026 123.092 119.070 -0.006 0.000 2.638 181 H HA 0.663 5.219 4.556 0.000 0.000 0.303 181 H C -1.417 173.895 175.328 -0.028 0.000 1.034 181 H CA -0.662 55.412 56.048 0.042 0.000 1.225 181 H CB 1.615 31.430 29.762 0.089 0.000 1.394 181 H HN 0.485 nan 8.280 nan 0.000 0.477 182 V N 6.489 126.470 119.914 0.113 0.000 2.333 182 V HA 0.103 4.223 4.120 0.000 0.000 0.274 182 V C 0.053 176.103 176.094 -0.072 0.000 1.028 182 V CA -0.705 61.577 62.300 -0.030 0.000 0.851 182 V CB 1.022 32.840 31.823 -0.008 0.000 1.000 182 V HN 0.750 nan 8.190 nan 0.000 0.456 183 K N 3.585 123.888 120.400 -0.161 0.000 2.142 183 K HA 0.174 4.495 4.320 0.000 0.000 0.250 183 K C 0.615 177.211 176.600 -0.007 0.000 1.148 183 K CA -0.063 56.193 56.287 -0.052 0.000 1.040 183 K CB -0.282 32.102 32.500 -0.193 0.000 1.569 183 K HN 0.496 nan 8.250 nan 0.000 0.361 184 N N 2.975 121.739 118.700 0.108 0.000 2.906 184 N HA -0.024 4.716 4.740 0.000 0.000 0.282 184 N C -1.592 174.029 175.510 0.186 0.000 1.293 184 N CA -0.111 52.988 53.050 0.081 0.000 1.059 184 N CB -0.183 38.320 38.487 0.027 0.000 1.388 184 N HN 0.383 nan 8.380 nan 0.000 0.533 185 Y N -2.864 117.388 120.300 -0.080 0.000 2.513 185 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 185 Y C -0.136 175.728 175.900 -0.060 0.000 1.055 185 Y CA -1.319 56.741 58.100 -0.067 0.000 1.020 185 Y CB 0.901 39.319 38.460 -0.068 0.000 1.301 185 Y HN 0.058 nan 8.280 nan 0.000 0.453 186 E N 1.576 121.739 120.200 -0.061 0.000 2.389 186 E HA -0.238 4.112 4.350 0.000 0.000 0.243 186 E C -1.427 175.079 176.600 -0.156 0.000 1.154 186 E CA 0.774 57.102 56.400 -0.121 0.000 0.723 186 E CB -0.881 28.712 29.700 -0.177 0.000 1.261 186 E HN 0.550 nan 8.360 nan 0.000 0.390 187 L N -0.631 120.526 121.223 -0.110 0.000 2.562 187 L HA 0.447 4.787 4.340 0.000 0.000 0.266 187 L C -2.774 174.060 176.870 -0.060 0.000 0.949 187 L CA -1.716 53.063 54.840 -0.101 0.000 0.879 187 L CB 1.591 43.574 42.059 -0.126 0.000 1.278 187 L HN -0.273 nan 8.230 nan 0.000 0.404 188 P HA 0.173 nan 4.420 nan 0.000 0.269 188 P C 0.986 178.266 177.300 -0.033 0.000 1.209 188 P CA -0.413 62.665 63.100 -0.037 0.000 0.776 188 P CB 0.922 32.601 31.700 -0.035 0.000 0.876 189 V N 2.243 122.140 119.914 -0.028 0.000 2.324 189 V HA -0.301 3.819 4.120 0.000 0.000 0.250 189 V C 2.452 178.532 176.094 -0.024 0.000 1.060 189 V CA 2.162 64.446 62.300 -0.026 0.000 1.042 189 V CB -1.138 30.669 31.823 -0.027 0.000 0.650 189 V HN 0.710 nan 8.190 nan 0.000 0.450 190 Q N -0.217 119.568 119.800 -0.025 0.000 2.170 190 Q HA -0.250 4.090 4.340 0.000 0.000 0.203 190 Q C 1.521 177.512 176.000 -0.016 0.000 0.976 190 Q CA 2.028 57.819 55.803 -0.020 0.000 0.858 190 Q CB -0.668 28.058 28.738 -0.022 0.000 0.907 190 Q HN 0.568 nan 8.270 nan 0.000 0.433 191 D N 1.510 121.896 120.400 -0.023 0.000 2.194 191 D HA 0.044 4.684 4.640 0.000 0.000 0.204 191 D C 1.920 178.207 176.300 -0.021 0.000 0.964 191 D CA 1.460 55.446 54.000 -0.023 0.000 0.846 191 D CB -0.137 40.642 40.800 -0.035 0.000 0.962 191 D HN 0.402 nan 8.370 nan 0.000 0.490 192 A N 0.605 123.411 122.820 -0.024 0.000 1.873 192 A HA -0.104 4.216 4.320 0.000 0.000 0.215 192 A C 2.441 180.023 177.584 -0.005 0.000 1.186 192 A CA 1.000 53.025 52.037 -0.021 0.000 0.616 192 A CB -0.731 18.255 19.000 -0.023 0.000 0.823 192 A HN 0.128 nan 8.150 nan 0.000 0.442 193 V N 0.365 120.278 119.914 -0.002 0.000 2.490 193 V HA -0.247 3.873 4.120 0.000 0.000 0.250 193 V C 2.519 178.625 176.094 0.021 0.000 1.061 193 V CA 2.314 64.620 62.300 0.009 0.000 1.064 193 V CB -0.612 31.215 31.823 0.007 0.000 0.670 193 V HN 0.676 nan 8.190 nan 0.000 0.461 194 K N -0.092 120.316 120.400 0.015 0.000 2.097 194 K HA -0.234 4.086 4.320 0.000 0.000 0.205 194 K C 2.274 178.895 176.600 0.035 0.000 1.050 194 K CA 1.616 57.916 56.287 0.022 0.000 0.938 194 K CB -0.120 32.386 32.500 0.010 0.000 0.718 194 K HN 0.522 nan 8.250 nan 0.000 0.442 195 Q N 0.634 120.450 119.800 0.027 0.000 2.124 195 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 195 Q C 1.954 178.002 176.000 0.080 0.000 0.977 195 Q CA 1.459 57.286 55.803 0.040 0.000 0.850 195 Q CB -0.020 28.726 28.738 0.013 0.000 0.901 195 Q HN 0.408 nan 8.270 nan 0.000 0.429 196 I N 0.185 120.797 120.570 0.069 0.000 2.193 196 I HA -0.279 3.891 4.170 0.000 0.000 0.240 196 I C 2.240 178.448 176.117 0.153 0.000 1.084 196 I CA 0.916 62.277 61.300 0.101 0.000 1.365 196 I CB -0.213 37.824 38.000 0.062 0.000 1.064 196 I HN 0.238 nan 8.210 nan 0.000 0.410 197 I N 0.748 121.381 120.570 0.105 0.000 2.264 197 I HA -0.309 3.861 4.170 0.000 0.000 0.248 197 I C 2.025 178.201 176.117 0.099 0.000 1.111 197 I CA 1.332 62.693 61.300 0.101 0.000 1.382 197 I CB -0.508 37.532 38.000 0.066 0.000 1.060 197 I HN 0.254 nan 8.210 nan 0.000 0.418 198 D N 0.113 120.567 120.400 0.090 0.000 2.123 198 D HA -0.241 4.399 4.640 0.000 0.000 0.196 198 D C 1.890 178.238 176.300 0.079 0.000 0.992 198 D CA 1.340 55.380 54.000 0.067 0.000 0.833 198 D CB -0.377 40.458 40.800 0.059 0.000 0.954 198 D HN 0.378 nan 8.370 nan 0.000 0.455 199 Y N 1.497 121.813 120.300 0.027 0.000 2.114 199 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 199 Y C 2.192 178.108 175.900 0.027 0.000 1.143 199 Y CA 1.411 59.529 58.100 0.030 0.000 1.135 199 Y CB -0.480 38.014 38.460 0.057 0.000 0.980 199 Y HN -0.090 nan 8.280 nan 0.000 0.499 200 L N 0.031 121.342 121.223 0.148 0.000 2.051 200 L HA -0.298 4.042 4.340 0.000 0.000 0.214 200 L C 2.105 178.918 176.870 -0.095 0.000 1.076 200 L CA 1.714 56.626 54.840 0.119 0.000 0.758 200 L CB -0.708 41.498 42.059 0.247 0.000 0.890 200 L HN 0.283 nan 8.230 nan 0.000 0.433 201 D N -0.488 119.873 120.400 -0.065 0.000 2.178 201 D HA -0.133 4.508 4.640 0.000 0.000 0.202 201 D C 2.262 178.457 176.300 -0.176 0.000 0.974 201 D CA 1.918 55.866 54.000 -0.087 0.000 0.841 201 D CB -0.088 40.692 40.800 -0.034 0.000 0.953 201 D HN 0.442 nan 8.370 nan 0.000 0.478 202 T N -1.259 113.151 114.554 -0.240 0.000 3.007 202 T HA -0.068 4.282 4.350 0.000 0.000 0.270 202 T C 1.466 175.938 174.700 -0.379 0.000 1.107 202 T CA 0.697 62.636 62.100 -0.268 0.000 1.118 202 T CB 0.106 68.817 68.868 -0.262 0.000 0.889 202 T HN -0.097 nan 8.240 nan 0.000 0.506 203 K N 0.751 120.801 120.400 -0.582 0.000 2.358 203 K HA 0.335 4.655 4.320 0.000 0.000 0.197 203 K C 1.593 177.811 176.600 -0.637 0.000 1.025 203 K CA 0.495 56.307 56.287 -0.791 0.000 1.104 203 K CB -0.039 31.520 32.500 -1.569 0.000 0.855 203 K HN 0.534 nan 8.250 nan 0.000 0.531 204 G N 1.845 110.423 108.800 -0.369 0.000 2.225 204 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 204 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 204 G C 0.330 175.193 174.900 -0.062 0.000 1.024 204 G CA 0.314 45.312 45.100 -0.171 0.000 0.784 204 G HN 0.252 nan 8.290 nan 0.000 0.507 205 Y N -0.705 119.584 120.300 -0.018 0.000 2.583 205 Y HA 0.385 4.935 4.550 0.000 0.000 0.293 205 Y C 1.782 177.699 175.900 0.028 0.000 1.157 205 Y CA 0.231 58.340 58.100 0.015 0.000 1.315 205 Y CB 0.104 38.582 38.460 0.031 0.000 1.021 205 Y HN 0.355 nan 8.280 nan 0.000 0.536 206 L N -0.163 121.147 121.223 0.145 0.000 2.341 206 L HA 0.461 4.801 4.340 0.000 0.000 0.267 206 L C -2.125 174.784 176.870 0.066 0.000 1.009 206 L CA -2.249 52.654 54.840 0.104 0.000 0.819 206 L CB 1.669 43.782 42.059 0.090 0.000 1.323 206 L HN -0.190 nan 8.230 nan 0.000 0.425 207 P HA 0.131 nan 4.420 nan 0.000 0.271 207 P C -0.677 176.643 177.300 0.034 0.000 1.244 207 P CA -0.417 62.710 63.100 0.046 0.000 0.793 207 P CB 0.421 32.150 31.700 0.048 0.000 0.984 208 A N 1.443 124.278 122.820 0.026 0.000 2.520 208 A HA 0.294 4.614 4.320 0.000 0.000 0.235 208 A C 0.219 177.815 177.584 0.020 0.000 1.065 208 A CA 0.755 52.803 52.037 0.019 0.000 0.764 208 A CB -0.671 18.338 19.000 0.015 0.000 1.002 208 A HN 0.585 nan 8.150 nan 0.000 0.502 209 K N 0.000 120.409 120.400 0.016 0.000 2.780 209 K HA 0.000 4.320 4.320 0.000 0.000 0.191 209 K CA 0.000 56.297 56.287 0.016 0.000 0.838 209 K CB 0.000 32.511 32.500 0.019 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543