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 2fvp_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.760 174.700 0.101 0.000 1.109 24 T CA 0.000 62.140 62.100 0.067 0.000 1.349 24 T CB 0.000 68.934 68.868 0.109 0.000 0.612 25 W N 0.892 122.251 121.300 0.098 0.000 2.584 25 W HA 0.416 5.076 4.660 0.000 0.000 0.264 25 W C 2.297 179.053 176.519 0.394 0.000 1.264 25 W CA 0.403 57.911 57.345 0.273 0.000 1.306 25 W CB -0.192 29.458 29.460 0.317 0.000 1.110 25 W HN 0.520 nan 8.180 nan 0.000 0.606 26 L N 0.392 121.805 121.223 0.316 0.000 2.027 26 L HA -0.242 4.098 4.340 0.001 0.000 0.206 26 L C 2.593 179.638 176.870 0.292 0.000 1.074 26 L CA 2.127 57.057 54.840 0.151 0.000 0.745 26 L CB -0.729 41.260 42.059 -0.118 0.000 0.898 26 L HN -0.015 nan 8.230 nan 0.000 0.433 27 S N -1.688 114.098 115.700 0.143 0.000 2.402 27 S HA -0.188 4.283 4.470 0.001 0.000 0.229 27 S C 1.558 176.156 174.600 -0.004 0.000 1.021 27 S CA 1.133 59.374 58.200 0.068 0.000 0.974 27 S CB -0.476 62.730 63.200 0.009 0.000 0.800 27 S HN 0.468 nan 8.310 nan 0.000 0.484 28 D N 0.529 120.877 120.400 -0.088 0.000 2.269 28 D HA 0.090 4.730 4.640 0.001 0.000 0.208 28 D C -0.635 175.194 176.300 -0.784 0.000 0.963 28 D CA 0.795 54.503 54.000 -0.487 0.000 0.864 28 D CB 0.021 40.380 40.800 -0.735 0.000 0.936 28 D HN 0.473 nan 8.370 nan 0.000 0.505 29 F N -0.802 119.289 119.950 0.235 0.000 2.794 29 F HA 0.277 4.804 4.527 0.000 0.000 0.353 29 F C -1.966 173.962 175.800 0.213 0.000 1.371 29 F CA -1.813 56.281 58.000 0.157 0.000 1.173 29 F CB 1.825 40.867 39.000 0.070 0.000 1.693 29 F HN -0.235 nan 8.300 nan 0.000 0.606 30 P HA -0.194 nan 4.420 nan 0.000 0.218 30 P C 1.654 179.081 177.300 0.210 0.000 1.149 30 P CA 1.220 64.473 63.100 0.254 0.000 0.817 30 P CB 0.253 32.040 31.700 0.144 0.000 0.785 31 Q N -0.406 119.484 119.800 0.149 0.000 2.378 31 Q HA 0.009 4.349 4.340 0.001 0.000 0.205 31 Q C 1.734 177.758 176.000 0.039 0.000 0.954 31 Q CA 1.115 56.974 55.803 0.094 0.000 0.901 31 Q CB -0.465 28.318 28.738 0.076 0.000 0.981 31 Q HN 0.084 nan 8.270 nan 0.000 0.483 32 A N 0.083 122.878 122.820 -0.042 0.000 2.021 32 A HA 0.052 4.373 4.320 0.001 0.000 0.216 32 A C -0.108 177.277 177.584 -0.332 0.000 1.163 32 A CA -0.118 51.754 52.037 -0.276 0.000 0.676 32 A CB -0.249 18.428 19.000 -0.537 0.000 0.818 32 A HN 0.461 nan 8.150 nan 0.000 0.453 33 W N -1.224 120.146 121.300 0.116 0.000 2.365 33 W HA 0.541 5.201 4.660 0.001 0.000 0.316 33 W C 1.280 177.842 176.519 0.072 0.000 1.164 33 W CA -0.400 56.998 57.345 0.089 0.000 1.204 33 W CB 1.244 30.767 29.460 0.104 0.000 1.213 33 W HN 0.183 nan 8.180 nan 0.000 0.539 34 A N 1.926 124.936 122.820 0.318 0.000 1.978 34 A HA -0.234 4.086 4.320 0.001 0.000 0.220 34 A C 1.755 179.444 177.584 0.176 0.000 1.170 34 A CA 1.743 53.895 52.037 0.193 0.000 0.636 34 A CB -0.322 18.768 19.000 0.151 0.000 0.810 34 A HN 0.728 nan 8.150 nan 0.000 0.448 35 E N -0.526 119.795 120.200 0.203 0.000 2.118 35 E HA -0.125 4.226 4.350 0.001 0.000 0.195 35 E C 1.901 178.582 176.600 0.135 0.000 0.992 35 E CA 1.967 58.448 56.400 0.135 0.000 0.804 35 E CB -0.237 29.518 29.700 0.092 0.000 0.741 35 E HN 0.819 nan 8.360 nan 0.000 0.458 36 T N -5.385 109.282 114.554 0.189 0.000 3.058 36 T HA 0.271 4.621 4.350 0.001 0.000 0.278 36 T C 1.548 176.333 174.700 0.140 0.000 0.974 36 T CA 0.120 62.313 62.100 0.156 0.000 0.893 36 T CB 0.709 69.682 68.868 0.176 0.000 1.138 36 T HN 0.128 nan 8.240 nan 0.000 0.529 37 G N 0.801 109.689 108.800 0.146 0.000 2.986 37 G HA2 0.526 4.487 3.960 0.001 0.000 0.213 37 G HA3 0.526 4.487 3.960 0.001 0.000 0.213 37 G C 0.916 175.865 174.900 0.080 0.000 1.156 37 G CA 0.045 45.209 45.100 0.106 0.000 0.763 37 G HN 1.042 nan 8.290 nan 0.000 0.547 38 G N -0.253 108.598 108.800 0.084 0.000 2.814 38 G HA2 0.037 3.998 3.960 0.001 0.000 0.677 38 G HA3 0.037 3.998 3.960 0.001 0.000 0.677 38 G C -0.045 174.897 174.900 0.070 0.000 1.429 38 G CA -0.178 44.963 45.100 0.068 0.000 0.868 38 G HN 0.795 nan 8.290 nan 0.000 0.553 39 M N 1.319 120.960 119.600 0.068 0.000 2.248 39 M HA 0.498 4.978 4.480 0.001 0.000 0.343 39 M C 1.240 177.579 176.300 0.064 0.000 1.243 39 M CA 1.033 56.381 55.300 0.080 0.000 1.025 39 M CB 0.053 32.701 32.600 0.080 0.000 1.759 39 M HN 1.667 nan 8.290 nan 0.000 0.452 40 G N 4.458 113.302 108.800 0.072 0.000 2.621 40 G HA2 0.568 4.528 3.960 0.001 0.000 0.271 40 G HA3 0.568 4.528 3.960 0.001 0.000 0.271 40 G C -1.475 173.435 174.900 0.016 0.000 1.236 40 G CA -0.752 44.367 45.100 0.033 0.000 0.958 40 G HN 0.971 nan 8.290 nan 0.000 0.512 41 L N -0.591 120.597 121.223 -0.058 0.000 2.949 41 L HA 0.509 4.849 4.340 0.001 0.000 0.258 41 L C -0.101 176.664 176.870 -0.175 0.000 0.941 41 L CA -0.876 53.927 54.840 -0.062 0.000 1.053 41 L CB 1.216 43.259 42.059 -0.027 0.000 1.550 41 L HN 0.732 nan 8.230 nan 0.000 0.493 42 A N 4.092 126.770 122.820 -0.237 0.000 2.655 42 A HA 0.354 4.675 4.320 0.001 0.000 0.297 42 A C 1.249 178.742 177.584 -0.151 0.000 1.461 42 A CA 0.241 52.062 52.037 -0.360 0.000 1.146 42 A CB -0.026 18.772 19.000 -0.337 0.000 1.108 42 A HN 1.053 nan 8.150 nan 0.000 0.550 43 V N 1.146 120.985 119.914 -0.124 0.000 2.568 43 V HA -0.191 3.929 4.120 0.001 0.000 0.253 43 V C 1.789 177.866 176.094 -0.027 0.000 1.072 43 V CA 1.713 63.980 62.300 -0.055 0.000 1.084 43 V CB -0.765 31.034 31.823 -0.040 0.000 0.676 43 V HN 0.768 nan 8.190 nan 0.000 0.469 44 R N -0.076 120.409 120.500 -0.026 0.000 2.297 44 R HA 0.225 4.565 4.340 0.001 0.000 0.197 44 R C 0.398 176.707 176.300 0.015 0.000 0.943 44 R CA 0.106 56.209 56.100 0.005 0.000 1.038 44 R CB -0.222 30.091 30.300 0.022 0.000 0.957 44 R HN 0.558 nan 8.270 nan 0.000 0.484 45 Q N 0.817 120.622 119.800 0.009 0.000 2.303 45 Q HA 0.386 4.727 4.340 0.001 0.000 0.257 45 Q C -0.403 175.618 176.000 0.035 0.000 0.941 45 Q CA -0.368 55.451 55.803 0.027 0.000 0.931 45 Q CB 1.783 30.541 28.738 0.033 0.000 1.215 45 Q HN 0.076 nan 8.270 nan 0.000 0.437 46 A N 5.161 128.008 122.820 0.044 0.000 2.498 46 A HA 0.330 4.650 4.320 0.001 0.000 0.239 46 A C -1.948 175.683 177.584 0.078 0.000 1.068 46 A CA -0.815 51.257 52.037 0.059 0.000 0.766 46 A CB -0.479 18.558 19.000 0.061 0.000 1.003 46 A HN 0.437 nan 8.150 nan 0.000 0.497 47 P HA 0.117 nan 4.420 nan 0.000 0.264 47 P C -0.687 176.706 177.300 0.155 0.000 1.183 47 P CA 0.338 63.510 63.100 0.119 0.000 0.763 47 P CB 0.264 32.028 31.700 0.106 0.000 0.807 48 L N 4.209 125.513 121.223 0.136 0.000 2.367 48 L HA 0.275 4.615 4.340 0.001 0.000 0.275 48 L C 0.561 177.509 176.870 0.131 0.000 1.129 48 L CA -0.072 54.841 54.840 0.122 0.000 0.839 48 L CB 0.074 42.203 42.059 0.115 0.000 1.133 48 L HN 0.266 nan 8.230 nan 0.000 0.453 49 I N 4.399 125.010 120.570 0.068 0.000 2.354 49 I HA 0.270 4.440 4.170 0.001 0.000 0.292 49 I C -0.344 175.794 176.117 0.036 0.000 0.989 49 I CA -0.603 60.703 61.300 0.011 0.000 1.188 49 I CB 1.881 39.817 38.000 -0.107 0.000 1.342 49 I HN 0.353 nan 8.210 nan 0.000 0.457 50 I N 7.951 128.537 120.570 0.027 0.000 2.337 50 I HA 0.325 4.495 4.170 0.001 0.000 0.285 50 I C -2.162 173.957 176.117 0.004 0.000 1.041 50 I CA -2.640 58.686 61.300 0.045 0.000 1.199 50 I CB 0.178 38.173 38.000 -0.009 0.000 1.370 50 I HN 0.209 nan 8.210 nan 0.000 0.470 51 P HA 0.286 nan 4.420 nan 0.000 0.271 51 P C -0.218 177.103 177.300 0.035 0.000 1.220 51 P CA -0.171 62.944 63.100 0.025 0.000 0.768 51 P CB 0.756 32.476 31.700 0.034 0.000 0.848 52 L N 2.568 123.809 121.223 0.031 0.000 2.399 52 L HA 0.361 4.701 4.340 0.001 0.000 0.265 52 L C 1.018 177.928 176.870 0.067 0.000 1.089 52 L CA -0.962 53.912 54.840 0.057 0.000 0.802 52 L CB 0.598 42.713 42.059 0.093 0.000 1.180 52 L HN 0.289 nan 8.230 nan 0.000 0.454 53 K N 0.404 120.852 120.400 0.079 0.000 2.276 53 K HA 0.114 4.434 4.320 0.001 0.000 0.259 53 K C 0.963 177.599 176.600 0.060 0.000 1.001 53 K CA 0.151 56.477 56.287 0.066 0.000 0.927 53 K CB 0.727 33.268 32.500 0.069 0.000 0.969 53 K HN 0.732 nan 8.250 nan 0.000 0.490 54 A N 1.325 124.172 122.820 0.045 0.000 2.032 54 A HA -0.170 4.150 4.320 0.001 0.000 0.221 54 A C 1.844 179.449 177.584 0.036 0.000 1.165 54 A CA 2.289 54.348 52.037 0.037 0.000 0.645 54 A CB -0.749 18.268 19.000 0.028 0.000 0.807 54 A HN 0.867 nan 8.150 nan 0.000 0.453 55 T N -3.609 110.969 114.554 0.039 0.000 3.054 55 T HA 0.280 4.630 4.350 0.001 0.000 0.255 55 T C 0.600 175.322 174.700 0.036 0.000 1.035 55 T CA 0.394 62.513 62.100 0.031 0.000 0.941 55 T CB -0.136 68.747 68.868 0.025 0.000 1.026 55 T HN 0.143 nan 8.240 nan 0.000 0.533 56 S N 3.018 118.756 115.700 0.063 0.000 2.562 56 S HA 0.473 4.943 4.470 0.001 0.000 0.281 56 S C 0.512 175.138 174.600 0.043 0.000 1.333 56 S CA -0.421 57.829 58.200 0.083 0.000 1.052 56 S CB 0.715 64.023 63.200 0.179 0.000 0.884 56 S HN 0.790 nan 8.310 nan 0.000 0.506 57 T N 0.192 114.715 114.554 -0.052 0.000 2.906 57 T HA 0.610 4.961 4.350 0.001 0.000 0.295 57 T C -3.264 171.111 174.700 -0.542 0.000 1.075 57 T CA -2.420 59.567 62.100 -0.188 0.000 1.005 57 T CB 1.080 69.851 68.868 -0.162 0.000 1.136 57 T HN 0.166 nan 8.240 nan 0.000 0.498 58 P HA 0.303 nan 4.420 nan 0.000 0.266 58 P C -0.906 175.815 177.300 -0.965 0.000 1.195 58 P CA -0.460 61.543 63.100 -1.828 0.000 0.768 58 P CB 0.529 31.340 31.700 -1.481 0.000 0.838 59 V N 2.763 122.196 119.914 -0.802 0.000 2.495 59 V HA 0.517 4.637 4.120 0.001 0.000 0.298 59 V C -0.554 175.480 176.094 -0.101 0.000 1.031 59 V CA -0.256 61.895 62.300 -0.248 0.000 0.871 59 V CB 1.723 33.524 31.823 -0.036 0.000 0.988 59 V HN 0.480 nan 8.190 nan 0.000 0.432 60 S N 7.822 123.481 115.700 -0.069 0.000 2.622 60 S HA 0.573 5.043 4.470 0.001 0.000 0.283 60 S C -0.784 173.825 174.600 0.016 0.000 1.197 60 S CA -0.724 57.471 58.200 -0.008 0.000 1.146 60 S CB 0.131 63.309 63.200 -0.037 0.000 1.007 60 S HN 0.592 nan 8.310 nan 0.000 0.478 61 I N 4.474 125.068 120.570 0.041 0.000 2.315 61 I HA 0.346 4.516 4.170 0.001 0.000 0.291 61 I C 0.662 176.771 176.117 -0.012 0.000 1.006 61 I CA -0.545 60.770 61.300 0.025 0.000 1.265 61 I CB 1.005 39.022 38.000 0.028 0.000 1.387 61 I HN 0.586 nan 8.210 nan 0.000 0.475 62 K N 4.292 124.688 120.400 -0.007 0.000 2.382 62 K HA 0.029 4.349 4.320 0.001 0.000 0.275 62 K C 0.174 176.708 176.600 -0.110 0.000 1.009 62 K CA -0.359 55.919 56.287 -0.017 0.000 0.970 62 K CB 0.680 33.195 32.500 0.025 0.000 0.934 62 K HN 0.475 nan 8.250 nan 0.000 0.479 63 Q N 2.989 122.739 119.800 -0.083 0.000 2.330 63 Q HA -0.015 4.325 4.340 0.001 0.000 0.279 63 Q C -1.446 174.517 176.000 -0.062 0.000 1.024 63 Q CA 0.520 56.240 55.803 -0.139 0.000 0.900 63 Q CB 0.310 29.048 28.738 -0.000 0.000 1.221 63 Q HN 0.297 nan 8.270 nan 0.000 0.396 64 Y N 4.183 124.524 120.300 0.068 0.000 2.309 64 Y HA 0.333 4.884 4.550 0.001 0.000 0.327 64 Y C -1.701 174.218 175.900 0.032 0.000 1.172 64 Y CA -2.698 55.430 58.100 0.046 0.000 1.280 64 Y CB -0.282 38.207 38.460 0.048 0.000 1.234 64 Y HN 0.643 nan 8.280 nan 0.000 0.512 65 P HA 0.023 nan 4.420 nan 0.000 0.265 65 P C -0.516 176.831 177.300 0.079 0.000 1.187 65 P CA 0.172 63.322 63.100 0.085 0.000 0.766 65 P CB 0.418 32.153 31.700 0.058 0.000 0.820 66 M N 2.368 121.986 119.600 0.030 0.000 2.395 66 M HA 0.336 4.816 4.480 0.001 0.000 0.307 66 M C -0.078 176.204 176.300 -0.031 0.000 1.091 66 M CA -0.648 54.658 55.300 0.010 0.000 0.919 66 M CB 1.709 34.313 32.600 0.007 0.000 1.662 66 M HN 0.411 nan 8.290 nan 0.000 0.440 67 S N 2.542 118.216 115.700 -0.043 0.000 2.576 67 S HA 0.006 4.477 4.470 0.001 0.000 0.272 67 S C 0.680 175.234 174.600 -0.077 0.000 1.352 67 S CA -0.085 58.085 58.200 -0.051 0.000 1.021 67 S CB 1.074 64.247 63.200 -0.045 0.000 0.887 67 S HN 0.959 nan 8.310 nan 0.000 0.542 68 Q N 0.480 120.246 119.800 -0.056 0.000 2.124 68 Q HA -0.199 4.141 4.340 0.001 0.000 0.202 68 Q C 2.053 178.017 176.000 -0.060 0.000 0.977 68 Q CA 1.739 57.510 55.803 -0.054 0.000 0.850 68 Q CB -0.260 28.460 28.738 -0.030 0.000 0.901 68 Q HN 0.957 nan 8.270 nan 0.000 0.429 69 E N -0.241 119.923 120.200 -0.060 0.000 2.058 69 E HA -0.248 4.102 4.350 0.001 0.000 0.194 69 E C 1.813 178.269 176.600 -0.240 0.000 0.997 69 E CA 1.236 57.604 56.400 -0.054 0.000 0.801 69 E CB -0.190 29.523 29.700 0.021 0.000 0.746 69 E HN 0.481 nan 8.360 nan 0.000 0.450 70 A N 1.335 123.871 122.820 -0.473 0.000 1.877 70 A HA -0.212 4.108 4.320 0.001 0.000 0.216 70 A C 2.209 179.619 177.584 -0.292 0.000 1.186 70 A CA 1.731 53.269 52.037 -0.833 0.000 0.620 70 A CB -0.616 18.031 19.000 -0.588 0.000 0.822 70 A HN 0.268 nan 8.150 nan 0.000 0.443 71 R N -1.030 119.398 120.500 -0.119 0.000 2.073 71 R HA -0.122 4.218 4.340 0.001 0.000 0.234 71 R C 1.857 178.231 176.300 0.123 0.000 1.134 71 R CA 1.578 57.695 56.100 0.027 0.000 0.952 71 R CB -0.408 29.845 30.300 -0.079 0.000 0.850 71 R HN 0.360 nan 8.270 nan 0.000 0.433 72 L N 0.173 121.429 121.223 0.055 0.000 2.046 72 L HA -0.015 4.325 4.340 0.001 0.000 0.208 72 L C 2.396 179.355 176.870 0.149 0.000 1.077 72 L CA 2.215 57.115 54.840 0.100 0.000 0.747 72 L CB -1.213 40.885 42.059 0.064 0.000 0.896 72 L HN 0.445 nan 8.230 nan 0.000 0.432 73 G N -1.028 107.861 108.800 0.147 0.000 2.432 73 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 73 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 73 G C 1.665 176.768 174.900 0.338 0.000 1.135 73 G CA 0.770 46.033 45.100 0.272 0.000 0.767 73 G HN 0.402 nan 8.290 nan 0.000 0.550 74 I N -0.038 120.714 120.570 0.305 0.000 2.852 74 I HA 0.007 4.177 4.170 0.001 0.000 0.264 74 I C 2.547 178.860 176.117 0.327 0.000 1.179 74 I CA 0.480 61.996 61.300 0.359 0.000 1.480 74 I CB -0.093 38.077 38.000 0.284 0.000 1.111 74 I HN 0.129 nan 8.210 nan 0.000 0.441 75 K N 1.915 122.523 120.400 0.346 0.000 2.052 75 K HA -0.227 4.093 4.320 0.001 0.000 0.215 75 K C -0.632 176.024 176.600 0.093 0.000 1.053 75 K CA 2.219 58.691 56.287 0.308 0.000 0.934 75 K CB -1.040 31.663 32.500 0.337 0.000 0.717 75 K HN 0.156 nan 8.250 nan 0.000 0.450 76 P HA -0.124 nan 4.420 nan 0.000 0.218 76 P C 0.417 177.607 177.300 -0.184 0.000 1.148 76 P CA 1.512 64.543 63.100 -0.115 0.000 0.822 76 P CB -0.057 31.519 31.700 -0.207 0.000 0.784 77 H N -1.553 117.515 119.070 -0.003 0.000 2.357 77 H HA -0.036 4.521 4.556 0.001 0.000 0.301 77 H C 1.753 177.026 175.328 -0.091 0.000 1.082 77 H CA 1.012 57.052 56.048 -0.014 0.000 1.342 77 H CB -0.894 28.880 29.762 0.020 0.000 1.389 77 H HN 0.062 nan 8.280 nan 0.000 0.511 78 I N 0.420 120.926 120.570 -0.107 0.000 2.252 78 I HA -0.223 3.947 4.170 0.001 0.000 0.245 78 I C 2.496 178.475 176.117 -0.230 0.000 1.102 78 I CA 1.154 62.265 61.300 -0.316 0.000 1.385 78 I CB -0.359 37.138 38.000 -0.838 0.000 1.064 78 I HN 0.176 nan 8.210 nan 0.000 0.414 79 Q N 1.153 120.863 119.800 -0.150 0.000 2.030 79 Q HA -0.241 4.099 4.340 0.001 0.000 0.204 79 Q C 2.421 178.376 176.000 -0.075 0.000 0.986 79 Q CA 1.916 57.668 55.803 -0.085 0.000 0.843 79 Q CB -0.370 28.350 28.738 -0.030 0.000 0.904 79 Q HN 0.402 nan 8.270 nan 0.000 0.420 80 R N -0.590 119.874 120.500 -0.061 0.000 2.091 80 R HA -0.126 4.214 4.340 0.001 0.000 0.238 80 R C 2.221 178.496 176.300 -0.042 0.000 1.136 80 R CA 1.621 57.699 56.100 -0.037 0.000 0.959 80 R CB -0.359 29.929 30.300 -0.019 0.000 0.856 80 R HN 0.393 nan 8.270 nan 0.000 0.437 81 L N 0.448 121.635 121.223 -0.060 0.000 2.141 81 L HA -0.137 4.204 4.340 0.001 0.000 0.209 81 L C 2.383 179.167 176.870 -0.143 0.000 1.094 81 L CA 0.807 55.587 54.840 -0.101 0.000 0.763 81 L CB -0.257 41.726 42.059 -0.126 0.000 0.908 81 L HN 0.268 nan 8.230 nan 0.000 0.437 82 L N -0.529 120.605 121.223 -0.148 0.000 2.093 82 L HA -0.185 4.155 4.340 0.001 0.000 0.208 82 L C 2.138 178.952 176.870 -0.092 0.000 1.085 82 L CA 0.965 55.719 54.840 -0.142 0.000 0.755 82 L CB -0.429 41.547 42.059 -0.137 0.000 0.904 82 L HN 0.271 nan 8.230 nan 0.000 0.435 83 D N -0.373 119.986 120.400 -0.068 0.000 2.178 83 D HA -0.176 4.464 4.640 0.001 0.000 0.202 83 D C 2.092 178.368 176.300 -0.040 0.000 0.974 83 D CA 1.028 55.001 54.000 -0.045 0.000 0.841 83 D CB -0.060 40.722 40.800 -0.030 0.000 0.953 83 D HN 0.401 nan 8.370 nan 0.000 0.478 84 Q N -0.501 119.273 119.800 -0.045 0.000 2.472 84 Q HA 0.143 4.483 4.340 0.001 0.000 0.208 84 Q C 1.173 177.144 176.000 -0.049 0.000 0.958 84 Q CA 0.585 56.367 55.803 -0.035 0.000 0.932 84 Q CB 0.419 29.141 28.738 -0.027 0.000 1.007 84 Q HN 0.318 nan 8.270 nan 0.000 0.508 85 G N 0.803 109.562 108.800 -0.070 0.000 2.162 85 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 85 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 85 G C 0.712 175.558 174.900 -0.090 0.000 0.976 85 G CA 0.446 45.502 45.100 -0.074 0.000 0.655 85 G HN 0.416 nan 8.290 nan 0.000 0.533 86 I N -0.335 120.162 120.570 -0.122 0.000 2.546 86 I HA 0.163 4.334 4.170 0.001 0.000 0.255 86 I C 1.322 177.335 176.117 -0.174 0.000 1.163 86 I CA 0.910 62.120 61.300 -0.151 0.000 1.457 86 I CB -0.044 37.784 38.000 -0.286 0.000 1.092 86 I HN 0.141 nan 8.210 nan 0.000 0.434 87 L N 0.975 122.041 121.223 -0.261 0.000 2.346 87 L HA 0.568 4.908 4.340 0.001 0.000 0.274 87 L C -0.732 175.981 176.870 -0.261 0.000 1.007 87 L CA -0.790 53.819 54.840 -0.386 0.000 0.818 87 L CB 2.266 44.012 42.059 -0.521 0.000 1.284 87 L HN -0.186 nan 8.230 nan 0.000 0.424 88 V N 0.404 120.165 119.914 -0.254 0.000 3.049 88 V HA 0.670 4.790 4.120 0.001 0.000 0.309 88 V C -2.824 173.154 176.094 -0.194 0.000 1.148 88 V CA -2.435 59.758 62.300 -0.178 0.000 0.990 88 V CB 1.831 33.584 31.823 -0.117 0.000 1.039 88 V HN 0.472 nan 8.190 nan 0.000 0.430 89 P HA 0.587 nan 4.420 nan 0.000 0.272 89 P C -0.486 176.747 177.300 -0.113 0.000 1.230 89 P CA -0.015 63.006 63.100 -0.133 0.000 0.788 89 P CB 0.601 32.250 31.700 -0.085 0.000 0.949 90 C N -0.315 118.922 119.300 -0.106 0.000 3.216 90 C HA 0.550 5.010 4.460 0.001 0.000 0.346 90 C C -1.996 172.962 174.990 -0.053 0.000 1.384 90 C CA -0.550 58.426 59.018 -0.071 0.000 1.208 90 C CB 0.835 28.533 27.740 -0.069 0.000 1.483 90 C HN 0.540 nan 8.230 nan 0.000 0.453 91 Q N 1.322 121.107 119.800 -0.025 0.000 2.290 91 Q HA 0.680 5.020 4.340 0.001 0.000 0.269 91 Q C -1.039 174.971 176.000 0.018 0.000 1.016 91 Q CA 0.144 55.942 55.803 -0.009 0.000 0.754 91 Q CB 2.071 30.804 28.738 -0.007 0.000 1.247 91 Q HN 0.972 nan 8.270 nan 0.000 0.451 92 S N 2.175 117.898 115.700 0.038 0.000 2.546 92 S HA 0.562 5.032 4.470 0.001 0.000 0.274 92 S C -2.244 172.411 174.600 0.091 0.000 1.121 92 S CA -1.401 56.856 58.200 0.094 0.000 0.887 92 S CB 1.331 64.616 63.200 0.141 0.000 1.094 92 S HN 0.477 nan 8.310 nan 0.000 0.474 93 P HA 0.122 nan 4.420 nan 0.000 0.237 93 P C -0.458 176.788 177.300 -0.089 0.000 1.178 93 P CA 0.294 63.366 63.100 -0.048 0.000 0.766 93 P CB -0.020 31.604 31.700 -0.128 0.000 0.876 94 W N 1.060 122.346 121.300 -0.023 0.000 2.449 94 W HA 0.515 5.175 4.660 0.000 0.000 0.331 94 W C 0.262 176.785 176.519 0.006 0.000 1.119 94 W CA -0.080 57.253 57.345 -0.021 0.000 1.240 94 W CB 0.711 30.138 29.460 -0.055 0.000 1.251 94 W HN -0.153 nan 8.180 nan 0.000 0.576 95 N N 0.533 119.393 118.700 0.267 0.000 2.666 95 N HA 0.414 5.154 4.740 0.001 0.000 0.260 95 N C -1.383 174.236 175.510 0.181 0.000 1.077 95 N CA -0.388 52.781 53.050 0.199 0.000 1.026 95 N CB 1.190 39.747 38.487 0.117 0.000 1.653 95 N HN 0.330 nan 8.380 nan 0.000 0.533 96 T N 0.122 114.800 114.554 0.207 0.000 2.916 96 T HA 0.712 5.063 4.350 0.001 0.000 0.292 96 T C -2.967 171.794 174.700 0.101 0.000 1.055 96 T CA -2.027 60.164 62.100 0.151 0.000 1.009 96 T CB 1.943 70.927 68.868 0.193 0.000 1.118 96 T HN 0.158 nan 8.240 nan 0.000 0.497 97 P HA 0.402 nan 4.420 nan 0.000 0.275 97 P C -1.084 176.206 177.300 -0.016 0.000 1.227 97 P CA -0.692 62.305 63.100 -0.171 0.000 0.781 97 P CB 0.375 31.749 31.700 -0.543 0.000 0.906 98 L N 4.081 125.312 121.223 0.013 0.000 2.282 98 L HA 0.380 4.720 4.340 0.001 0.000 0.288 98 L C -0.995 175.932 176.870 0.096 0.000 1.033 98 L CA -0.356 54.500 54.840 0.026 0.000 0.807 98 L CB 0.561 42.657 42.059 0.062 0.000 1.209 98 L HN 0.164 nan 8.230 nan 0.000 0.423 99 L N 7.320 128.605 121.223 0.103 0.000 2.317 99 L HA 0.600 4.941 4.340 0.001 0.000 0.281 99 L C -2.201 174.752 176.870 0.138 0.000 1.024 99 L CA -1.549 53.380 54.840 0.148 0.000 0.810 99 L CB 1.376 43.527 42.059 0.153 0.000 1.240 99 L HN 0.464 nan 8.230 nan 0.000 0.427 100 P HA 0.299 nan 4.420 nan 0.000 0.292 100 P C -1.141 176.333 177.300 0.291 0.000 1.326 100 P CA -0.313 62.914 63.100 0.212 0.000 0.787 100 P CB 1.112 32.862 31.700 0.084 0.000 0.903 101 V N 5.014 125.079 119.914 0.252 0.000 2.443 101 V HA 0.250 4.370 4.120 0.001 0.000 0.293 101 V C 0.378 176.497 176.094 0.043 0.000 1.021 101 V CA -0.816 61.567 62.300 0.138 0.000 0.848 101 V CB 1.639 33.502 31.823 0.066 0.000 0.998 101 V HN 0.403 nan 8.190 nan 0.000 0.424 102 K N 2.920 123.262 120.400 -0.098 0.000 2.401 102 K HA 0.242 4.563 4.320 0.001 0.000 0.278 102 K C -0.015 176.503 176.600 -0.137 0.000 1.018 102 K CA -0.486 55.635 56.287 -0.278 0.000 0.981 102 K CB 0.604 32.890 32.500 -0.357 0.000 0.933 102 K HN 0.389 nan 8.250 nan 0.000 0.477 103 K N 3.308 123.633 120.400 -0.125 0.000 2.485 103 K HA 0.004 4.325 4.320 0.001 0.000 0.277 103 K C -2.457 174.098 176.600 -0.073 0.000 0.990 103 K CA -1.254 54.987 56.287 -0.077 0.000 0.994 103 K CB 0.027 32.492 32.500 -0.059 0.000 0.906 103 K HN 0.240 nan 8.250 nan 0.000 0.488 104 P HA -0.192 nan 4.420 nan 0.000 0.241 104 P C 0.527 177.798 177.300 -0.049 0.000 1.093 104 P CA 1.672 64.743 63.100 -0.047 0.000 0.843 104 P CB -0.189 31.486 31.700 -0.041 0.000 0.760 105 G N 2.267 111.036 108.800 -0.051 0.000 2.353 105 G HA2 -0.307 3.653 3.960 0.001 0.000 0.258 105 G HA3 -0.307 3.653 3.960 0.001 0.000 0.258 105 G C 0.635 175.500 174.900 -0.058 0.000 1.013 105 G CA 0.758 45.829 45.100 -0.048 0.000 0.622 105 G HN 0.534 nan 8.290 nan 0.000 0.535 106 T N 0.953 115.467 114.554 -0.066 0.000 2.726 106 T HA 0.394 4.744 4.350 0.001 0.000 0.294 106 T C 1.141 175.773 174.700 -0.114 0.000 1.013 106 T CA 0.259 62.318 62.100 -0.070 0.000 0.996 106 T CB 0.539 69.373 68.868 -0.057 0.000 1.016 106 T HN 0.238 nan 8.240 nan 0.000 0.529 107 N N 1.113 119.749 118.700 -0.107 0.000 2.235 107 N HA 0.061 4.801 4.740 0.001 0.000 0.209 107 N C -0.755 174.636 175.510 -0.198 0.000 1.122 107 N CA 0.082 53.036 53.050 -0.160 0.000 0.845 107 N CB 0.440 38.884 38.487 -0.072 0.000 1.004 107 N HN 0.517 nan 8.380 nan 0.000 0.499 108 D N 0.748 121.064 120.400 -0.140 0.000 2.277 108 D HA 0.111 4.751 4.640 0.001 0.000 0.249 108 D C -0.020 176.213 176.300 -0.112 0.000 1.134 108 D CA 0.002 53.973 54.000 -0.049 0.000 0.863 108 D CB 0.902 41.717 40.800 0.025 0.000 1.143 108 D HN 0.065 nan 8.370 nan 0.000 0.458 109 Y N 1.221 121.564 120.300 0.072 0.000 2.309 109 Y HA 0.235 4.786 4.550 0.001 0.000 0.327 109 Y C 1.137 177.024 175.900 -0.022 0.000 1.172 109 Y CA -0.158 57.971 58.100 0.048 0.000 1.280 109 Y CB 1.218 39.728 38.460 0.083 0.000 1.234 109 Y HN 0.128 nan 8.280 nan 0.000 0.512 110 R N 4.027 124.586 120.500 0.099 0.000 2.621 110 R HA 0.467 4.807 4.340 0.001 0.000 0.284 110 R C -3.249 173.043 176.300 -0.013 0.000 0.998 110 R CA -2.210 53.829 56.100 -0.102 0.000 0.895 110 R CB 1.846 32.075 30.300 -0.118 0.000 1.195 110 R HN 0.294 nan 8.270 nan 0.000 0.450 111 P HA 0.104 nan 4.420 nan 0.000 0.276 111 P C -1.175 176.123 177.300 -0.002 0.000 1.243 111 P CA -0.281 62.818 63.100 -0.002 0.000 0.768 111 P CB 1.111 32.796 31.700 -0.024 0.000 0.856 112 V N 4.472 124.395 119.914 0.015 0.000 2.447 112 V HA 0.252 4.373 4.120 0.001 0.000 0.292 112 V C 0.107 176.210 176.094 0.016 0.000 1.021 112 V CA -0.583 61.725 62.300 0.012 0.000 0.850 112 V CB 1.363 33.203 31.823 0.028 0.000 1.005 112 V HN 0.467 nan 8.190 nan 0.000 0.426 113 Q N 2.749 122.548 119.800 -0.003 0.000 2.286 113 Q HA 0.196 4.536 4.340 0.001 0.000 0.257 113 Q C -0.393 175.646 176.000 0.065 0.000 0.941 113 Q CA -0.326 55.488 55.803 0.017 0.000 0.912 113 Q CB 0.972 29.730 28.738 0.033 0.000 1.192 113 Q HN 0.765 nan 8.270 nan 0.000 0.410 114 D N 4.851 125.306 120.400 0.091 0.000 2.468 114 D HA 0.092 4.732 4.640 0.001 0.000 0.218 114 D C -0.091 176.290 176.300 0.135 0.000 1.155 114 D CA 0.021 54.089 54.000 0.113 0.000 0.924 114 D CB 0.306 41.190 40.800 0.140 0.000 1.029 114 D HN 0.643 nan 8.370 nan 0.000 0.515 115 L N 3.470 124.780 121.223 0.145 0.000 2.653 115 L HA 0.228 4.569 4.340 0.001 0.000 0.232 115 L C 2.163 179.141 176.870 0.179 0.000 1.169 115 L CA -0.196 54.758 54.840 0.190 0.000 0.951 115 L CB 0.059 42.262 42.059 0.240 0.000 1.181 115 L HN 0.234 nan 8.230 nan 0.000 0.460 116 R N 0.076 120.663 120.500 0.145 0.000 2.105 116 R HA -0.146 4.194 4.340 0.001 0.000 0.239 116 R C 1.771 178.153 176.300 0.137 0.000 1.135 116 R CA 1.097 57.274 56.100 0.129 0.000 0.967 116 R CB 0.036 30.399 30.300 0.105 0.000 0.861 116 R HN 0.306 nan 8.270 nan 0.000 0.442 117 E N 0.117 120.406 120.200 0.148 0.000 2.208 117 E HA -0.086 4.264 4.350 0.001 0.000 0.193 117 E C 2.032 178.752 176.600 0.199 0.000 0.988 117 E CA 0.699 57.193 56.400 0.156 0.000 0.828 117 E CB 0.102 29.892 29.700 0.150 0.000 0.763 117 E HN 0.146 nan 8.360 nan 0.000 0.478 118 V N 2.075 122.109 119.914 0.200 0.000 2.346 118 V HA -0.188 3.933 4.120 0.001 0.000 0.244 118 V C 1.914 178.099 176.094 0.153 0.000 1.037 118 V CA 1.276 63.671 62.300 0.157 0.000 1.029 118 V CB -0.426 31.415 31.823 0.029 0.000 0.663 118 V HN 0.185 nan 8.190 nan 0.000 0.454 119 N N 0.636 119.460 118.700 0.207 0.000 2.137 119 N HA -0.201 4.539 4.740 0.001 0.000 0.190 119 N C 1.771 177.375 175.510 0.157 0.000 1.017 119 N CA 1.415 54.600 53.050 0.225 0.000 0.859 119 N CB -0.311 38.281 38.487 0.175 0.000 1.002 119 N HN 0.492 nan 8.380 nan 0.000 0.428 120 K N 0.355 120.837 120.400 0.137 0.000 2.283 120 K HA 0.034 4.354 4.320 0.001 0.000 0.202 120 K C 1.689 178.361 176.600 0.121 0.000 1.048 120 K CA 0.758 57.111 56.287 0.112 0.000 0.948 120 K CB 0.106 32.666 32.500 0.101 0.000 0.742 120 K HN 0.149 nan 8.250 nan 0.000 0.458 121 R N 0.022 120.615 120.500 0.155 0.000 2.312 121 R HA 0.127 4.467 4.340 0.001 0.000 0.205 121 R C -0.204 176.180 176.300 0.139 0.000 0.904 121 R CA -0.086 56.119 56.100 0.174 0.000 1.052 121 R CB 0.674 31.157 30.300 0.306 0.000 1.014 121 R HN -0.097 nan 8.270 nan 0.000 0.503 122 V N 1.810 121.800 119.914 0.127 0.000 2.509 122 V HA 0.054 4.174 4.120 0.001 0.000 0.284 122 V C 0.188 176.351 176.094 0.114 0.000 1.047 122 V CA -0.717 61.660 62.300 0.128 0.000 0.952 122 V CB 1.551 33.528 31.823 0.258 0.000 0.988 122 V HN 0.090 nan 8.190 nan 0.000 0.469 123 E N 3.641 123.897 120.200 0.094 0.000 2.415 123 E HA 0.027 4.378 4.350 0.001 0.000 0.263 123 E C -0.281 176.357 176.600 0.063 0.000 0.995 123 E CA -0.024 56.418 56.400 0.071 0.000 0.915 123 E CB 0.340 30.075 29.700 0.058 0.000 0.951 123 E HN 0.598 nan 8.360 nan 0.000 0.449 124 D N 3.114 123.541 120.400 0.045 0.000 2.382 124 D HA 0.233 4.874 4.640 0.001 0.000 0.240 124 D C 0.337 176.653 176.300 0.027 0.000 1.146 124 D CA 0.200 54.215 54.000 0.026 0.000 0.897 124 D CB 0.443 41.257 40.800 0.025 0.000 1.197 124 D HN 0.488 nan 8.370 nan 0.000 0.432 125 I N -2.051 118.526 120.570 0.011 0.000 2.934 125 I HA 0.377 4.547 4.170 0.001 0.000 0.306 125 I C -0.349 175.799 176.117 0.052 0.000 1.110 125 I CA -1.184 60.134 61.300 0.030 0.000 1.019 125 I CB 2.033 40.036 38.000 0.006 0.000 1.227 125 I HN 0.103 nan 8.210 nan 0.000 0.434 126 H N 4.180 123.235 119.070 -0.024 0.000 2.929 126 H HA 0.358 4.914 4.556 0.000 0.000 0.317 126 H C -2.381 172.928 175.328 -0.031 0.000 1.031 126 H CA -1.435 54.599 56.048 -0.023 0.000 1.466 126 H CB 0.750 30.502 29.762 -0.018 0.000 1.482 126 H HN 0.354 nan 8.280 nan 0.000 0.561 127 P HA 0.068 nan 4.420 nan 0.000 0.274 127 P C 0.183 177.258 177.300 -0.374 0.000 1.291 127 P CA -0.071 62.831 63.100 -0.329 0.000 0.815 127 P CB 0.569 32.110 31.700 -0.264 0.000 0.897 128 T N -1.163 113.279 114.554 -0.187 0.000 3.069 128 T HA 0.115 4.465 4.350 0.001 0.000 0.252 128 T C 0.536 175.204 174.700 -0.054 0.000 1.053 128 T CA -0.078 61.960 62.100 -0.103 0.000 0.964 128 T CB -0.185 68.662 68.868 -0.034 0.000 1.005 128 T HN 0.017 nan 8.240 nan 0.000 0.532 129 V N 4.045 123.921 119.914 -0.063 0.000 2.470 129 V HA 0.298 4.419 4.120 0.001 0.000 0.276 129 V C -2.015 174.103 176.094 0.040 0.000 1.040 129 V CA -1.675 60.607 62.300 -0.029 0.000 1.008 129 V CB 0.283 32.030 31.823 -0.127 0.000 0.990 129 V HN 0.339 nan 8.190 nan 0.000 0.477 130 P HA 0.210 nan 4.420 nan 0.000 0.271 130 P C -0.552 176.882 177.300 0.224 0.000 1.218 130 P CA -0.506 62.676 63.100 0.136 0.000 0.780 130 P CB 0.384 32.164 31.700 0.134 0.000 0.901 131 N N 2.389 121.182 118.700 0.155 0.000 2.508 131 N HA 0.102 4.843 4.740 0.001 0.000 0.264 131 N C -2.052 173.498 175.510 0.068 0.000 1.216 131 N CA -1.403 51.734 53.050 0.145 0.000 0.943 131 N CB -0.572 37.976 38.487 0.100 0.000 1.113 131 N HN 0.150 nan 8.380 nan 0.000 0.447 132 P HA -0.250 nan 4.420 nan 0.000 0.218 132 P C 0.864 178.104 177.300 -0.100 0.000 1.154 132 P CA 1.347 64.312 63.100 -0.225 0.000 0.872 132 P CB -0.150 31.374 31.700 -0.294 0.000 0.790 133 Y N 0.640 120.895 120.300 -0.074 0.000 2.053 133 Y HA -0.275 4.275 4.550 0.001 0.000 0.277 133 Y C 2.101 177.955 175.900 -0.076 0.000 1.159 133 Y CA 1.877 59.935 58.100 -0.071 0.000 1.125 133 Y CB -0.923 37.534 38.460 -0.005 0.000 0.969 133 Y HN -0.092 nan 8.280 nan 0.000 0.492 134 N N 0.201 119.015 118.700 0.190 0.000 2.166 134 N HA -0.171 4.569 4.740 0.001 0.000 0.186 134 N C 1.856 177.368 175.510 0.002 0.000 1.019 134 N CA 1.316 54.433 53.050 0.111 0.000 0.856 134 N CB -0.710 37.852 38.487 0.126 0.000 0.993 134 N HN 0.382 nan 8.380 nan 0.000 0.426 135 L N 1.202 122.425 121.223 -0.000 0.000 1.989 135 L HA -0.091 4.249 4.340 0.001 0.000 0.211 135 L C 1.856 178.689 176.870 -0.062 0.000 1.071 135 L CA 1.402 56.245 54.840 0.005 0.000 0.749 135 L CB -0.694 41.394 42.059 0.049 0.000 0.890 135 L HN 0.077 nan 8.230 nan 0.000 0.431 136 L N -0.197 120.922 121.223 -0.173 0.000 2.265 136 L HA -0.135 4.205 4.340 0.001 0.000 0.215 136 L C 2.761 179.492 176.870 -0.231 0.000 1.117 136 L CA 1.811 56.504 54.840 -0.245 0.000 0.782 136 L CB -1.915 39.864 42.059 -0.467 0.000 0.914 136 L HN 0.622 nan 8.230 nan 0.000 0.441 137 S N -0.651 114.914 115.700 -0.224 0.000 2.442 137 S HA -0.094 4.377 4.470 0.001 0.000 0.236 137 S C 1.741 176.290 174.600 -0.085 0.000 1.007 137 S CA 0.865 58.968 58.200 -0.160 0.000 0.965 137 S CB -0.766 62.376 63.200 -0.098 0.000 0.773 137 S HN 0.419 nan 8.310 nan 0.000 0.504 138 G N 0.611 109.371 108.800 -0.067 0.000 3.279 138 G HA2 0.389 4.349 3.960 0.001 0.000 0.230 138 G HA3 0.389 4.349 3.960 0.001 0.000 0.230 138 G C -0.051 174.819 174.900 -0.050 0.000 1.230 138 G CA -0.398 44.677 45.100 -0.040 0.000 0.891 138 G HN 0.516 nan 8.290 nan 0.000 0.518 139 L N 1.513 122.700 121.223 -0.060 0.000 2.301 139 L HA 0.366 4.707 4.340 0.001 0.000 0.278 139 L C -2.229 174.644 176.870 0.005 0.000 1.022 139 L CA -1.786 53.032 54.840 -0.037 0.000 0.854 139 L CB 2.274 44.297 42.059 -0.060 0.000 1.226 139 L HN -0.025 nan 8.230 nan 0.000 0.429 140 P HA 0.268 nan 4.420 nan 0.000 0.274 140 P C -2.216 175.170 177.300 0.142 0.000 1.231 140 P CA -1.206 61.951 63.100 0.094 0.000 0.790 140 P CB 0.417 32.202 31.700 0.142 0.000 0.951 141 P HA -0.126 nan 4.420 nan 0.000 0.223 141 P C 1.260 178.608 177.300 0.080 0.000 1.151 141 P CA 1.073 64.223 63.100 0.083 0.000 0.787 141 P CB -0.113 31.616 31.700 0.048 0.000 0.788 142 S N -1.686 114.076 115.700 0.104 0.000 2.399 142 S HA -0.156 4.314 4.470 0.001 0.000 0.231 142 S C 0.695 175.247 174.600 -0.080 0.000 1.022 142 S CA 0.888 59.097 58.200 0.014 0.000 0.983 142 S CB -1.407 61.793 63.200 -0.001 0.000 0.803 142 S HN 0.264 nan 8.310 nan 0.000 0.480 143 H N 1.859 120.952 119.070 0.038 0.000 2.908 143 H HA 0.433 4.990 4.556 0.001 0.000 0.269 143 H C 0.749 176.024 175.328 -0.089 0.000 1.303 143 H CA -0.376 55.688 56.048 0.028 0.000 1.341 143 H CB 0.480 30.280 29.762 0.063 0.000 1.519 143 H HN 0.275 nan 8.280 nan 0.000 0.505 144 Q N 1.578 121.290 119.800 -0.147 0.000 2.356 144 Q HA 0.018 4.358 4.340 0.001 0.000 0.205 144 Q C -0.358 174.990 176.000 -1.088 0.000 0.901 144 Q CA 0.193 55.678 55.803 -0.531 0.000 0.938 144 Q CB 0.535 29.052 28.738 -0.368 0.000 1.081 144 Q HN 0.599 nan 8.270 nan 0.000 0.517 145 W N 1.372 122.297 121.300 -0.626 0.000 2.316 145 W HA 0.359 5.019 4.660 0.001 0.000 0.308 145 W C -0.570 175.678 176.519 -0.452 0.000 1.106 145 W CA -0.546 56.505 57.345 -0.491 0.000 1.262 145 W CB 0.309 29.645 29.460 -0.205 0.000 1.233 145 W HN -0.080 nan 8.180 nan 0.000 0.447 146 Y N 1.243 121.599 120.300 0.092 0.000 2.509 146 Y HA 0.745 5.296 4.550 0.000 0.000 0.341 146 Y C 0.417 176.308 175.900 -0.016 0.000 1.038 146 Y CA -1.354 56.752 58.100 0.009 0.000 1.089 146 Y CB 1.880 40.297 38.460 -0.072 0.000 1.241 146 Y HN 0.028 nan 8.280 nan 0.000 0.468 147 T N 2.157 116.771 114.554 0.099 0.000 2.881 147 T HA 0.572 4.923 4.350 0.001 0.000 0.290 147 T C -1.226 173.429 174.700 -0.075 0.000 1.000 147 T CA -0.656 61.435 62.100 -0.015 0.000 0.978 147 T CB 1.427 70.250 68.868 -0.074 0.000 0.997 147 T HN 0.385 nan 8.240 nan 0.000 0.443 148 V N 4.998 124.871 119.914 -0.069 0.000 2.487 148 V HA 0.587 4.707 4.120 0.001 0.000 0.298 148 V C -0.649 175.433 176.094 -0.019 0.000 1.028 148 V CA -0.729 61.524 62.300 -0.079 0.000 0.860 148 V CB 1.517 33.325 31.823 -0.025 0.000 0.991 148 V HN 0.695 nan 8.190 nan 0.000 0.427 149 L N 4.239 125.451 121.223 -0.018 0.000 2.381 149 L HA 0.672 5.013 4.340 0.001 0.000 0.268 149 L C -0.892 175.996 176.870 0.030 0.000 0.997 149 L CA -0.632 54.215 54.840 0.013 0.000 0.818 149 L CB 2.370 44.395 42.059 -0.057 0.000 1.310 149 L HN 0.543 nan 8.230 nan 0.000 0.416 150 D N 4.354 124.780 120.400 0.043 0.000 2.408 150 D HA 0.391 5.031 4.640 0.001 0.000 0.243 150 D C -0.502 175.791 176.300 -0.011 0.000 1.075 150 D CA -0.408 53.599 54.000 0.011 0.000 0.832 150 D CB 2.699 43.504 40.800 0.008 0.000 1.162 150 D HN 0.257 nan 8.370 nan 0.000 0.515 151 L N 1.907 123.092 121.223 -0.063 0.000 2.331 151 L HA 0.235 4.576 4.340 0.001 0.000 0.278 151 L C 0.754 177.553 176.870 -0.118 0.000 1.106 151 L CA -0.159 54.641 54.840 -0.067 0.000 0.824 151 L CB 0.728 42.742 42.059 -0.074 0.000 1.142 151 L HN 0.113 nan 8.230 nan 0.000 0.443 152 K N 2.972 123.340 120.400 -0.052 0.000 2.172 152 K HA 0.094 4.414 4.320 0.001 0.000 0.276 152 K C -0.319 176.218 176.600 -0.105 0.000 1.013 152 K CA -0.501 55.740 56.287 -0.076 0.000 0.913 152 K CB 0.672 33.175 32.500 0.005 0.000 1.055 152 K HN 0.564 nan 8.250 nan 0.000 0.461 153 D N 2.656 122.934 120.400 -0.204 0.000 2.697 153 D HA -0.242 4.398 4.640 0.001 0.000 0.235 153 D C 0.644 176.801 176.300 -0.238 0.000 1.167 153 D CA 0.879 54.726 54.000 -0.256 0.000 0.656 153 D CB -1.065 39.749 40.800 0.025 0.000 1.025 153 D HN 0.690 nan 8.370 nan 0.000 0.419 154 A N 0.055 122.598 122.820 -0.461 0.000 1.851 154 A HA -0.206 4.114 4.320 0.001 0.000 0.216 154 A C 1.899 179.363 177.584 -0.199 0.000 1.195 154 A CA 1.393 53.110 52.037 -0.534 0.000 0.622 154 A CB -0.530 17.630 19.000 -1.401 0.000 0.831 154 A HN 0.266 nan 8.150 nan 0.000 0.444 155 F N -0.612 119.104 119.950 -0.391 0.000 2.120 155 F HA -0.168 4.359 4.527 0.000 0.000 0.300 155 F C 2.098 177.968 175.800 0.117 0.000 1.095 155 F CA 0.563 58.493 58.000 -0.117 0.000 1.249 155 F CB -1.578 37.263 39.000 -0.265 0.000 0.995 155 F HN 0.215 nan 8.300 nan 0.000 0.480 156 F N -0.588 119.453 119.950 0.151 0.000 2.408 156 F HA -0.160 4.368 4.527 0.001 0.000 0.300 156 F C 2.456 178.329 175.800 0.121 0.000 1.090 156 F CA -0.010 58.059 58.000 0.116 0.000 1.427 156 F CB -1.849 37.201 39.000 0.083 0.000 1.070 156 F HN 0.029 nan 8.300 nan 0.000 0.549 157 C N -0.176 119.321 119.300 0.328 0.000 2.456 157 C HA 0.047 4.507 4.460 0.001 0.000 0.279 157 C C 1.414 176.511 174.990 0.179 0.000 1.427 157 C CA -0.175 58.971 59.018 0.214 0.000 1.778 157 C CB -1.327 26.544 27.740 0.218 0.000 1.842 157 C HN 0.027 nan 8.230 nan 0.000 0.531 158 L N 1.916 123.298 121.223 0.266 0.000 2.260 158 L HA 0.316 4.656 4.340 0.001 0.000 0.289 158 L C 0.318 177.280 176.870 0.154 0.000 1.057 158 L CA -0.131 54.828 54.840 0.198 0.000 0.811 158 L CB 0.404 42.610 42.059 0.245 0.000 1.184 158 L HN 0.261 nan 8.230 nan 0.000 0.429 159 R N 3.031 123.593 120.500 0.103 0.000 2.694 159 R HA 0.397 4.737 4.340 0.001 0.000 0.268 159 R C -0.581 175.778 176.300 0.098 0.000 1.061 159 R CA -0.337 55.815 56.100 0.087 0.000 1.133 159 R CB 0.752 31.084 30.300 0.053 0.000 1.020 159 R HN 0.501 nan 8.270 nan 0.000 0.475 160 L N 2.093 123.373 121.223 0.096 0.000 2.307 160 L HA 0.247 4.587 4.340 0.001 0.000 0.284 160 L C 0.028 176.967 176.870 0.115 0.000 1.023 160 L CA -0.820 54.090 54.840 0.116 0.000 0.810 160 L CB 1.377 43.512 42.059 0.127 0.000 1.231 160 L HN 0.649 nan 8.230 nan 0.000 0.423 161 H N 5.457 124.559 119.070 0.052 0.000 2.897 161 H HA 0.040 4.597 4.556 0.001 0.000 0.347 161 H C -1.786 173.563 175.328 0.035 0.000 1.068 161 H CA -0.514 55.556 56.048 0.038 0.000 1.426 161 H CB 1.181 30.962 29.762 0.031 0.000 1.410 161 H HN 0.333 nan 8.280 nan 0.000 0.597 162 P HA -0.192 nan 4.420 nan 0.000 0.217 162 P C 1.080 178.439 177.300 0.097 0.000 1.148 162 P CA 2.001 65.051 63.100 -0.084 0.000 0.834 162 P CB 0.202 31.781 31.700 -0.202 0.000 0.783 163 T N -1.961 112.807 114.554 0.357 0.000 2.915 163 T HA -0.049 4.302 4.350 0.001 0.000 0.269 163 T C 1.740 176.500 174.700 0.100 0.000 1.071 163 T CA 1.455 63.697 62.100 0.236 0.000 1.132 163 T CB -0.491 68.510 68.868 0.221 0.000 0.878 163 T HN 0.107 nan 8.240 nan 0.000 0.479 164 S N 0.700 116.467 115.700 0.111 0.000 2.517 164 S HA 0.092 4.562 4.470 0.001 0.000 0.214 164 S C 1.981 176.577 174.600 -0.007 0.000 0.991 164 S CA -0.095 58.102 58.200 -0.004 0.000 0.906 164 S CB 0.047 63.271 63.200 0.041 0.000 0.789 164 S HN 0.497 nan 8.310 nan 0.000 0.513 165 Q N 1.289 121.134 119.800 0.074 0.000 2.061 165 Q HA -0.086 4.254 4.340 0.001 0.000 0.204 165 Q C -0.824 175.209 176.000 0.055 0.000 0.984 165 Q CA 1.532 57.410 55.803 0.125 0.000 0.846 165 Q CB -1.272 27.520 28.738 0.090 0.000 0.902 165 Q HN 0.390 nan 8.270 nan 0.000 0.421 166 P HA -0.191 nan 4.420 nan 0.000 0.218 166 P C 1.174 178.358 177.300 -0.193 0.000 1.146 166 P CA 0.895 63.978 63.100 -0.029 0.000 0.813 166 P CB -0.029 31.694 31.700 0.037 0.000 0.778 167 L N -1.597 119.270 121.223 -0.592 0.000 2.127 167 L HA -0.094 4.246 4.340 0.001 0.000 0.211 167 L C 1.274 177.590 176.870 -0.924 0.000 1.089 167 L CA 1.878 55.933 54.840 -1.308 0.000 0.757 167 L CB -1.112 39.959 42.059 -1.646 0.000 0.899 167 L HN -0.116 nan 8.230 nan 0.000 0.434 168 F N 0.089 119.962 119.950 -0.129 0.000 2.668 168 F HA 0.484 5.011 4.527 0.000 0.000 0.297 168 F C 1.204 177.191 175.800 0.312 0.000 1.124 168 F CA -0.267 57.800 58.000 0.111 0.000 1.353 168 F CB -1.198 37.922 39.000 0.200 0.000 0.992 168 F HN 0.023 nan 8.300 nan 0.000 0.524 169 A N 1.093 124.083 122.820 0.283 0.000 2.425 169 A HA 0.524 4.844 4.320 0.001 0.000 0.242 169 A C -0.412 177.368 177.584 0.327 0.000 1.077 169 A CA 0.071 52.229 52.037 0.202 0.000 0.781 169 A CB -0.087 18.969 19.000 0.094 0.000 1.020 169 A HN 0.378 nan 8.150 nan 0.000 0.494 170 F N -1.298 118.716 119.950 0.107 0.000 2.662 170 F HA 0.698 5.225 4.527 0.001 0.000 0.312 170 F C -0.627 175.230 175.800 0.095 0.000 1.113 170 F CA -1.040 57.027 58.000 0.111 0.000 0.951 170 F CB 1.234 40.323 39.000 0.147 0.000 1.344 170 F HN 0.617 nan 8.300 nan 0.000 0.462 171 E N 1.831 122.181 120.200 0.250 0.000 2.266 171 E HA 0.175 4.525 4.350 0.001 0.000 0.277 171 E C -1.887 174.915 176.600 0.337 0.000 1.018 171 E CA -0.768 55.721 56.400 0.149 0.000 0.840 171 E CB 1.370 31.130 29.700 0.099 0.000 1.082 171 E HN 0.745 nan 8.360 nan 0.000 0.395 172 W N 5.372 126.664 121.300 -0.014 0.000 2.687 172 W HA 0.360 5.020 4.660 0.000 0.000 0.328 172 W C -1.308 175.213 176.519 0.004 0.000 1.012 172 W CA -0.786 56.581 57.345 0.037 0.000 1.262 172 W CB 1.158 30.627 29.460 0.015 0.000 1.331 172 W HN 0.521 nan 8.180 nan 0.000 0.433 173 R N 4.055 124.150 120.500 -0.676 0.000 2.216 173 R HA 0.118 4.459 4.340 0.001 0.000 0.332 173 R C 0.283 176.082 176.300 -0.836 0.000 1.056 173 R CA -0.150 55.612 56.100 -0.564 0.000 0.901 173 R CB 0.623 30.694 30.300 -0.382 0.000 1.039 173 R HN 0.283 nan 8.270 nan 0.000 0.456 174 D N 4.149 124.285 120.400 -0.441 0.000 2.406 174 D HA -0.056 4.584 4.640 0.001 0.000 0.234 174 D C -1.487 174.706 176.300 -0.177 0.000 1.196 174 D CA -0.696 53.171 54.000 -0.221 0.000 0.881 174 D CB 0.383 41.157 40.800 -0.043 0.000 1.205 174 D HN 0.282 nan 8.370 nan 0.000 0.453 175 P HA 0.024 nan 4.420 nan 0.000 0.207 175 P C 1.113 178.410 177.300 -0.005 0.000 1.208 175 P CA 0.480 63.580 63.100 0.000 0.000 0.908 175 P CB 0.666 32.421 31.700 0.092 0.000 0.744 176 E N -0.908 119.305 120.200 0.021 0.000 2.035 176 E HA 0.215 4.565 4.350 0.001 0.000 0.191 176 E C 0.911 177.513 176.600 0.004 0.000 0.966 176 E CA 1.100 57.507 56.400 0.011 0.000 0.823 176 E CB 0.091 29.803 29.700 0.021 0.000 0.791 176 E HN 0.177 nan 8.360 nan 0.000 0.459 177 M N -3.013 116.598 119.600 0.019 0.000 2.833 177 M HA 0.410 4.890 4.480 0.001 0.000 0.270 177 M C 0.047 176.369 176.300 0.036 0.000 1.209 177 M CA 0.044 55.352 55.300 0.014 0.000 0.826 177 M CB 2.616 35.221 32.600 0.007 0.000 1.657 177 M HN 0.262 nan 8.290 nan 0.000 0.492 178 G N 0.535 109.355 108.800 0.032 0.000 3.957 178 G HA2 0.090 4.050 3.960 0.001 0.000 0.131 178 G HA3 0.090 4.050 3.960 0.001 0.000 0.131 178 G C -1.202 173.724 174.900 0.042 0.000 2.236 178 G CA -0.632 44.495 45.100 0.046 0.000 1.096 178 G HN 0.470 nan 8.290 nan 0.000 0.322 179 I N 2.330 122.945 120.570 0.075 0.000 2.392 179 I HA 0.571 4.741 4.170 0.001 0.000 0.295 179 I C 1.441 177.571 176.117 0.021 0.000 0.985 179 I CA -0.079 61.257 61.300 0.060 0.000 1.221 179 I CB 1.933 40.020 38.000 0.144 0.000 1.366 179 I HN 0.202 nan 8.210 nan 0.000 0.467 180 S N 2.774 118.473 115.700 -0.002 0.000 2.338 180 S HA 0.058 4.528 4.470 0.001 0.000 0.218 180 S C 1.300 175.888 174.600 -0.021 0.000 1.032 180 S CA 1.311 59.501 58.200 -0.015 0.000 0.999 180 S CB -0.119 63.069 63.200 -0.019 0.000 0.905 180 S HN 0.958 nan 8.310 nan 0.000 0.439 181 G N -0.212 108.576 108.800 -0.020 0.000 3.302 181 G HA2 0.224 4.184 3.960 0.001 0.000 0.137 181 G HA3 0.224 4.184 3.960 0.001 0.000 0.137 181 G C -0.652 174.228 174.900 -0.032 0.000 1.353 181 G CA -0.462 44.625 45.100 -0.021 0.000 0.965 181 G HN 0.322 nan 8.290 nan 0.000 0.564 182 Q N 0.385 120.143 119.800 -0.069 0.000 2.259 182 Q HA 0.701 5.042 4.340 0.001 0.000 0.246 182 Q C -0.952 174.891 176.000 -0.263 0.000 0.920 182 Q CA 0.071 55.783 55.803 -0.151 0.000 0.895 182 Q CB 1.989 30.666 28.738 -0.101 0.000 1.220 182 Q HN 0.280 nan 8.270 nan 0.000 0.439 183 L N 0.458 121.355 121.223 -0.543 0.000 2.371 183 L HA 0.697 5.037 4.340 0.001 0.000 0.262 183 L C -0.297 176.110 176.870 -0.771 0.000 1.006 183 L CA -0.644 53.790 54.840 -0.677 0.000 0.818 183 L CB 2.510 44.021 42.059 -0.913 0.000 1.354 183 L HN 0.590 nan 8.230 nan 0.000 0.415 184 T N -0.660 113.589 114.554 -0.508 0.000 2.787 184 T HA 0.562 4.912 4.350 0.001 0.000 0.297 184 T C -1.957 172.541 174.700 -0.337 0.000 1.221 184 T CA -0.391 61.525 62.100 -0.306 0.000 1.006 184 T CB 1.061 69.907 68.868 -0.037 0.000 1.328 184 T HN 0.379 nan 8.240 nan 0.000 0.509 185 W N 1.171 122.527 121.300 0.094 0.000 2.381 185 W HA 0.444 5.105 4.660 0.001 0.000 0.329 185 W C 1.486 178.003 176.519 -0.003 0.000 1.157 185 W CA -0.355 57.003 57.345 0.020 0.000 1.240 185 W CB 0.819 30.276 29.460 -0.005 0.000 1.199 185 W HN 0.757 nan 8.180 nan 0.000 0.579 186 T N -1.584 113.072 114.554 0.171 0.000 3.054 186 T HA 0.335 4.685 4.350 0.001 0.000 0.255 186 T C 0.507 175.275 174.700 0.112 0.000 1.035 186 T CA -0.260 61.897 62.100 0.095 0.000 0.941 186 T CB 0.086 68.967 68.868 0.022 0.000 1.026 186 T HN 0.190 nan 8.240 nan 0.000 0.533 187 R N 0.337 120.936 120.500 0.164 0.000 2.888 187 R HA 0.535 4.875 4.340 0.001 0.000 0.266 187 R C -1.043 175.334 176.300 0.129 0.000 1.020 187 R CA -1.391 54.808 56.100 0.165 0.000 0.963 187 R CB 0.935 31.358 30.300 0.205 0.000 1.197 187 R HN 0.172 nan 8.270 nan 0.000 0.481 188 L N 3.871 125.165 121.223 0.118 0.000 2.584 188 L HA 0.129 4.469 4.340 0.001 0.000 0.272 188 L C -2.216 174.602 176.870 -0.087 0.000 1.195 188 L CA -0.663 54.158 54.840 -0.031 0.000 0.920 188 L CB -0.066 42.018 42.059 0.042 0.000 1.173 188 L HN 0.355 nan 8.230 nan 0.000 0.489 189 P HA 0.186 nan 4.420 nan 0.000 0.279 189 P C -1.200 175.865 177.300 -0.391 0.000 1.252 189 P CA -0.627 62.082 63.100 -0.652 0.000 0.811 189 P CB 0.595 31.594 31.700 -1.167 0.000 1.035 190 Q N 0.543 120.130 119.800 -0.355 0.000 2.340 190 Q HA 0.346 4.686 4.340 0.001 0.000 0.249 190 Q C 1.408 177.320 176.000 -0.147 0.000 0.957 190 Q CA 0.888 56.605 55.803 -0.144 0.000 0.882 190 Q CB 0.467 29.105 28.738 -0.167 0.000 1.235 190 Q HN 0.894 nan 8.270 nan 0.000 0.439 191 G N 1.755 110.524 108.800 -0.053 0.000 2.225 191 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 191 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 191 G C -0.255 174.686 174.900 0.068 0.000 0.988 191 G CA 0.120 45.219 45.100 -0.003 0.000 0.625 191 G HN 0.510 nan 8.290 nan 0.000 0.527 192 F N 3.374 123.223 119.950 -0.169 0.000 2.424 192 F HA 0.500 5.027 4.527 0.001 0.000 0.356 192 F C 1.818 177.541 175.800 -0.128 0.000 1.110 192 F CA -1.079 56.852 58.000 -0.116 0.000 1.161 192 F CB 0.849 39.698 39.000 -0.251 0.000 1.115 192 F HN 0.275 nan 8.300 nan 0.000 0.507 193 K N 2.793 122.994 120.400 -0.332 0.000 2.173 193 K HA -0.250 4.070 4.320 0.001 0.000 0.207 193 K C 0.460 176.676 176.600 -0.639 0.000 1.046 193 K CA 2.108 58.152 56.287 -0.405 0.000 0.929 193 K CB -0.252 32.112 32.500 -0.226 0.000 0.720 193 K HN 0.475 nan 8.250 nan 0.000 0.453 194 N N 0.260 118.203 118.700 -1.261 0.000 2.280 194 N HA 0.084 4.824 4.740 0.001 0.000 0.192 194 N C 0.805 175.906 175.510 -0.681 0.000 1.109 194 N CA 0.245 52.767 53.050 -0.880 0.000 0.855 194 N CB 0.617 38.642 38.487 -0.771 0.000 0.974 194 N HN 0.198 nan 8.380 nan 0.000 0.482 195 S N 1.530 116.772 115.700 -0.763 0.000 2.356 195 S HA -0.047 4.423 4.470 0.001 0.000 0.223 195 S C -0.655 173.515 174.600 -0.717 0.000 1.032 195 S CA 1.137 58.862 58.200 -0.791 0.000 1.005 195 S CB -0.786 61.641 63.200 -1.289 0.000 0.867 195 S HN 0.299 nan 8.310 nan 0.000 0.449 196 P HA -0.058 nan 4.420 nan 0.000 0.214 196 P C 1.509 178.789 177.300 -0.033 0.000 1.163 196 P CA 1.402 64.465 63.100 -0.061 0.000 0.883 196 P CB -0.280 31.387 31.700 -0.055 0.000 0.788 197 T N -0.171 114.309 114.554 -0.122 0.000 2.708 197 T HA -0.111 4.239 4.350 0.001 0.000 0.266 197 T C 1.769 176.445 174.700 -0.040 0.000 1.037 197 T CA 1.170 63.220 62.100 -0.083 0.000 1.146 197 T CB -1.020 67.778 68.868 -0.117 0.000 0.865 197 T HN 0.039 nan 8.240 nan 0.000 0.435 198 L N -0.201 120.984 121.223 -0.063 0.000 2.083 198 L HA -0.039 4.301 4.340 0.001 0.000 0.209 198 L C 2.274 179.154 176.870 0.017 0.000 1.083 198 L CA 1.275 56.104 54.840 -0.018 0.000 0.752 198 L CB -0.568 41.486 42.059 -0.009 0.000 0.899 198 L HN 0.204 nan 8.230 nan 0.000 0.433 199 F N 1.279 121.218 119.950 -0.019 0.000 2.113 199 F HA -0.246 4.281 4.527 0.000 0.000 0.297 199 F C 2.198 178.020 175.800 0.036 0.000 1.103 199 F CA 1.968 60.014 58.000 0.077 0.000 1.248 199 F CB -0.237 38.904 39.000 0.235 0.000 0.999 199 F HN 0.075 nan 8.300 nan 0.000 0.475 200 D N -0.011 120.428 120.400 0.067 0.000 2.133 200 D HA -0.215 4.426 4.640 0.001 0.000 0.195 200 D C 2.063 178.351 176.300 -0.019 0.000 0.997 200 D CA 1.919 55.919 54.000 0.000 0.000 0.840 200 D CB -0.114 40.725 40.800 0.065 0.000 0.947 200 D HN 0.515 nan 8.370 nan 0.000 0.452 201 E N -0.223 119.977 120.200 0.000 0.000 2.072 201 E HA -0.110 4.240 4.350 0.001 0.000 0.191 201 E C 2.152 178.738 176.600 -0.024 0.000 0.985 201 E CA 0.845 57.264 56.400 0.031 0.000 0.801 201 E CB -0.142 29.563 29.700 0.008 0.000 0.750 201 E HN 0.327 nan 8.360 nan 0.000 0.452 202 A N 1.436 124.184 122.820 -0.120 0.000 1.898 202 A HA -0.150 4.170 4.320 0.001 0.000 0.216 202 A C 2.176 179.651 177.584 -0.181 0.000 1.181 202 A CA 0.944 52.909 52.037 -0.120 0.000 0.620 202 A CB -0.475 18.456 19.000 -0.115 0.000 0.819 202 A HN 0.202 nan 8.150 nan 0.000 0.442 203 L N -0.946 120.010 121.223 -0.444 0.000 2.141 203 L HA -0.135 4.205 4.340 0.001 0.000 0.209 203 L C 2.272 178.955 176.870 -0.312 0.000 1.094 203 L CA 1.935 56.455 54.840 -0.534 0.000 0.763 203 L CB -0.779 40.772 42.059 -0.847 0.000 0.908 203 L HN 0.496 nan 8.230 nan 0.000 0.437 204 H N -0.101 118.856 119.070 -0.188 0.000 2.387 204 H HA -0.064 4.493 4.556 0.001 0.000 0.299 204 H C 2.355 177.650 175.328 -0.056 0.000 1.090 204 H CA 1.683 57.673 56.048 -0.097 0.000 1.332 204 H CB 0.197 29.919 29.762 -0.067 0.000 1.386 204 H HN 0.387 nan 8.280 nan 0.000 0.516 205 R N 0.170 120.711 120.500 0.068 0.000 2.075 205 R HA -0.087 4.254 4.340 0.001 0.000 0.232 205 R C 1.708 178.035 176.300 0.045 0.000 1.126 205 R CA 1.209 57.340 56.100 0.051 0.000 0.963 205 R CB 0.040 30.361 30.300 0.034 0.000 0.858 205 R HN 0.237 nan 8.270 nan 0.000 0.435 206 D N 0.505 120.921 120.400 0.027 0.000 2.269 206 D HA -0.052 4.588 4.640 0.001 0.000 0.208 206 D C 1.402 177.727 176.300 0.042 0.000 0.963 206 D CA 0.952 54.987 54.000 0.058 0.000 0.864 206 D CB 0.226 41.109 40.800 0.139 0.000 0.936 206 D HN 0.193 nan 8.370 nan 0.000 0.505 207 L N -0.145 121.078 121.223 -0.001 0.000 2.728 207 L HA 0.301 4.641 4.340 0.001 0.000 0.238 207 L C 2.057 179.003 176.870 0.127 0.000 1.143 207 L CA -0.169 54.685 54.840 0.023 0.000 0.937 207 L CB 0.200 42.189 42.059 -0.117 0.000 1.225 207 L HN -0.111 nan 8.230 nan 0.000 0.507 208 A N 0.912 123.798 122.820 0.110 0.000 1.865 208 A HA -0.303 4.018 4.320 0.001 0.000 0.217 208 A C 1.949 179.608 177.584 0.125 0.000 1.191 208 A CA 2.381 54.488 52.037 0.116 0.000 0.623 208 A CB -0.521 18.528 19.000 0.082 0.000 0.826 208 A HN 0.443 nan 8.150 nan 0.000 0.444 209 D N -1.461 119.011 120.400 0.120 0.000 2.123 209 D HA -0.214 4.427 4.640 0.001 0.000 0.196 209 D C 1.666 178.054 176.300 0.147 0.000 0.992 209 D CA 1.655 55.719 54.000 0.107 0.000 0.833 209 D CB -0.323 40.535 40.800 0.097 0.000 0.954 209 D HN 0.392 nan 8.370 nan 0.000 0.455 210 F N 1.069 121.063 119.950 0.073 0.000 2.126 210 F HA -0.106 4.422 4.527 0.000 0.000 0.299 210 F C 2.281 178.184 175.800 0.173 0.000 1.096 210 F CA 1.520 59.605 58.000 0.142 0.000 1.255 210 F CB -0.143 38.906 39.000 0.082 0.000 0.997 210 F HN -0.128 nan 8.300 nan 0.000 0.479 211 R N -0.089 120.580 120.500 0.282 0.000 2.096 211 R HA -0.153 4.187 4.340 0.001 0.000 0.235 211 R C 2.135 178.451 176.300 0.028 0.000 1.127 211 R CA 1.478 57.675 56.100 0.162 0.000 0.968 211 R CB -0.380 30.020 30.300 0.167 0.000 0.861 211 R HN 0.305 nan 8.270 nan 0.000 0.440 212 I N 1.033 121.612 120.570 0.015 0.000 2.252 212 I HA -0.209 3.962 4.170 0.001 0.000 0.245 212 I C 2.013 178.058 176.117 -0.119 0.000 1.102 212 I CA 1.414 62.695 61.300 -0.032 0.000 1.385 212 I CB -0.939 37.053 38.000 -0.013 0.000 1.064 212 I HN 0.182 nan 8.210 nan 0.000 0.414 213 Q N 0.030 119.707 119.800 -0.205 0.000 2.436 213 Q HA -0.051 4.290 4.340 0.001 0.000 0.209 213 Q C 0.263 175.807 176.000 -0.760 0.000 0.965 213 Q CA 0.859 56.404 55.803 -0.430 0.000 0.910 213 Q CB -0.162 28.295 28.738 -0.468 0.000 0.980 213 Q HN 0.623 nan 8.270 nan 0.000 0.491 214 H N -0.983 117.905 119.070 -0.304 0.000 2.379 214 H HA 0.213 4.769 4.556 0.000 0.000 0.229 214 H C -1.829 173.413 175.328 -0.144 0.000 1.423 214 H CA -1.656 54.225 56.048 -0.277 0.000 1.375 214 H CB 1.151 30.610 29.762 -0.506 0.000 1.592 214 H HN -0.010 nan 8.280 nan 0.000 0.507 215 P HA -0.179 nan 4.420 nan 0.000 0.217 215 P C 1.289 178.610 177.300 0.036 0.000 1.148 215 P CA 1.368 64.467 63.100 -0.001 0.000 0.828 215 P CB 0.355 32.044 31.700 -0.018 0.000 0.783 216 D N -1.135 119.299 120.400 0.057 0.000 2.277 216 D HA -0.065 4.575 4.640 0.001 0.000 0.208 216 D C 0.784 177.187 176.300 0.172 0.000 0.962 216 D CA 0.511 54.580 54.000 0.115 0.000 0.865 216 D CB -0.933 39.924 40.800 0.095 0.000 0.939 216 D HN 0.182 nan 8.370 nan 0.000 0.510 217 L N 0.519 121.812 121.223 0.117 0.000 2.418 217 L HA 0.243 4.583 4.340 0.001 0.000 0.265 217 L C 0.288 177.169 176.870 0.019 0.000 1.143 217 L CA -0.688 54.216 54.840 0.106 0.000 0.809 217 L CB 1.304 43.424 42.059 0.103 0.000 1.124 217 L HN -0.106 nan 8.230 nan 0.000 0.456 218 I N 3.601 124.143 120.570 -0.046 0.000 2.355 218 I HA 0.297 4.467 4.170 0.001 0.000 0.288 218 I C -0.527 175.583 176.117 -0.012 0.000 0.999 218 I CA -0.387 60.853 61.300 -0.100 0.000 1.163 218 I CB 1.596 39.447 38.000 -0.249 0.000 1.316 218 I HN 0.319 nan 8.210 nan 0.000 0.454 219 L N 8.330 129.564 121.223 0.019 0.000 2.349 219 L HA 0.566 4.906 4.340 0.001 0.000 0.278 219 L C -1.357 175.516 176.870 0.004 0.000 0.996 219 L CA -0.396 54.451 54.840 0.012 0.000 0.825 219 L CB 1.456 43.553 42.059 0.064 0.000 1.243 219 L HN 0.294 nan 8.230 nan 0.000 0.412 220 L N 4.730 125.936 121.223 -0.028 0.000 2.307 220 L HA 0.573 4.913 4.340 0.001 0.000 0.284 220 L C -0.342 176.576 176.870 0.079 0.000 1.023 220 L CA 0.049 54.914 54.840 0.043 0.000 0.810 220 L CB 1.769 43.859 42.059 0.052 0.000 1.231 220 L HN 0.628 nan 8.230 nan 0.000 0.423 221 Q N 3.142 123.006 119.800 0.107 0.000 2.330 221 Q HA 0.357 4.698 4.340 0.001 0.000 0.269 221 Q C -1.619 174.499 176.000 0.196 0.000 1.022 221 Q CA -0.558 55.283 55.803 0.062 0.000 0.796 221 Q CB 2.532 31.132 28.738 -0.230 0.000 1.271 221 Q HN 0.472 nan 8.270 nan 0.000 0.450 222 Y N 4.225 124.570 120.300 0.076 0.000 2.705 222 Y HA 0.261 4.811 4.550 0.001 0.000 0.355 222 Y C 0.208 176.130 175.900 0.037 0.000 1.039 222 Y CA -0.391 57.733 58.100 0.040 0.000 1.233 222 Y CB -0.111 38.323 38.460 -0.043 0.000 1.103 222 Y HN 0.672 nan 8.280 nan 0.000 0.624 223 V N 1.023 120.839 119.914 -0.163 0.000 0.686 223 V HA -0.514 3.606 4.120 0.001 0.000 0.092 223 V C 1.207 177.361 176.094 0.099 0.000 0.856 223 V CA 2.145 64.441 62.300 -0.007 0.000 3.113 223 V CB -1.061 30.640 31.823 -0.203 0.000 0.236 223 V HN 0.771 nan 8.190 nan 0.000 0.173 224 D N 0.783 121.106 120.400 -0.127 0.000 2.340 224 D HA 0.152 4.792 4.640 0.001 0.000 0.217 224 D C -0.029 176.241 176.300 -0.050 0.000 1.081 224 D CA 0.328 54.218 54.000 -0.182 0.000 0.842 224 D CB -0.203 40.311 40.800 -0.477 0.000 0.934 224 D HN 0.688 nan 8.370 nan 0.000 0.511 225 D N 1.114 121.549 120.400 0.058 0.000 2.392 225 D HA 0.311 4.952 4.640 0.001 0.000 0.228 225 D C 0.020 176.503 176.300 0.306 0.000 1.074 225 D CA -0.328 53.773 54.000 0.169 0.000 0.838 225 D CB 1.819 42.705 40.800 0.143 0.000 1.067 225 D HN 0.149 nan 8.370 nan 0.000 0.511 226 L N 1.902 123.241 121.223 0.194 0.000 2.334 226 L HA 0.589 4.930 4.340 0.001 0.000 0.276 226 L C -0.510 176.266 176.870 -0.157 0.000 1.014 226 L CA -1.175 53.694 54.840 0.048 0.000 0.815 226 L CB 1.793 43.803 42.059 -0.082 0.000 1.268 226 L HN 0.089 nan 8.230 nan 0.000 0.428 227 L N 3.500 124.501 121.223 -0.370 0.000 2.406 227 L HA 0.572 4.912 4.340 0.001 0.000 0.272 227 L C -1.374 175.337 176.870 -0.265 0.000 0.980 227 L CA -0.389 54.100 54.840 -0.584 0.000 0.831 227 L CB 1.791 43.103 42.059 -1.245 0.000 1.253 227 L HN 0.466 nan 8.230 nan 0.000 0.406 228 L N 5.293 126.425 121.223 -0.151 0.000 2.287 228 L HA 0.889 5.229 4.340 0.001 0.000 0.287 228 L C -0.470 176.437 176.870 0.062 0.000 1.022 228 L CA -0.165 54.651 54.840 -0.039 0.000 0.814 228 L CB 1.313 43.351 42.059 -0.034 0.000 1.217 228 L HN 0.767 nan 8.230 nan 0.000 0.420 229 A N 4.447 127.324 122.820 0.094 0.000 2.318 229 A HA 0.958 5.279 4.320 0.001 0.000 0.324 229 A C -0.658 177.072 177.584 0.243 0.000 1.170 229 A CA 0.040 52.195 52.037 0.197 0.000 0.810 229 A CB 1.103 20.219 19.000 0.193 0.000 1.198 229 A HN 1.026 nan 8.150 nan 0.000 0.484 230 A N 1.386 124.369 122.820 0.272 0.000 2.479 230 A HA 0.726 5.047 4.320 0.001 0.000 0.296 230 A C 0.735 178.413 177.584 0.157 0.000 1.121 230 A CA 0.055 52.259 52.037 0.278 0.000 0.743 230 A CB 0.609 19.693 19.000 0.139 0.000 1.323 230 A HN 0.704 nan 8.150 nan 0.000 0.415 231 T N 0.849 115.373 114.554 -0.050 0.000 2.937 231 T HA 0.113 4.463 4.350 0.001 0.000 0.260 231 T C 0.940 175.641 174.700 0.001 0.000 1.051 231 T CA 1.598 63.616 62.100 -0.137 0.000 1.141 231 T CB -0.253 68.463 68.868 -0.252 0.000 0.879 231 T HN 1.066 nan 8.240 nan 0.000 0.459 232 S N 0.016 115.583 115.700 -0.221 0.000 2.599 232 S HA 0.484 4.954 4.470 0.001 0.000 0.294 232 S C 0.623 174.587 174.600 -1.060 0.000 1.094 232 S CA -0.923 56.891 58.200 -0.644 0.000 0.931 232 S CB 2.594 65.573 63.200 -0.368 0.000 1.093 232 S HN 0.234 nan 8.310 nan 0.000 0.488 233 E N -0.248 118.868 120.200 -1.806 0.000 2.118 233 E HA -0.192 4.158 4.350 0.001 0.000 0.195 233 E C 1.658 177.943 176.600 -0.524 0.000 0.992 233 E CA 1.275 56.813 56.400 -1.438 0.000 0.804 233 E CB -0.165 28.645 29.700 -1.483 0.000 0.741 233 E HN 0.620 nan 8.360 nan 0.000 0.458 234 L N 1.335 122.319 121.223 -0.398 0.000 2.027 234 L HA -0.165 4.176 4.340 0.001 0.000 0.206 234 L C 1.593 178.403 176.870 -0.100 0.000 1.074 234 L CA 2.064 56.799 54.840 -0.176 0.000 0.745 234 L CB -0.425 41.548 42.059 -0.143 0.000 0.898 234 L HN 0.065 nan 8.230 nan 0.000 0.433 235 D N -1.159 119.163 120.400 -0.130 0.000 2.144 235 D HA -0.229 4.411 4.640 0.001 0.000 0.199 235 D C 2.369 178.671 176.300 0.003 0.000 0.984 235 D CA 1.492 55.465 54.000 -0.045 0.000 0.834 235 D CB -0.694 40.077 40.800 -0.048 0.000 0.955 235 D HN 0.519 nan 8.370 nan 0.000 0.465 236 C N 0.610 119.894 119.300 -0.026 0.000 2.440 236 C HA -0.077 4.383 4.460 0.001 0.000 0.278 236 C C 2.512 177.567 174.990 0.107 0.000 1.295 236 C CA 0.722 59.773 59.018 0.056 0.000 1.738 236 C CB -0.888 26.914 27.740 0.103 0.000 1.987 236 C HN 0.310 nan 8.230 nan 0.000 0.492 237 Q N -0.374 119.510 119.800 0.139 0.000 2.049 237 Q HA -0.185 4.155 4.340 0.001 0.000 0.198 237 Q C 2.358 178.570 176.000 0.355 0.000 0.971 237 Q CA 1.537 57.555 55.803 0.359 0.000 0.833 237 Q CB -0.226 28.696 28.738 0.306 0.000 0.896 237 Q HN 0.743 nan 8.270 nan 0.000 0.434 238 Q N -0.222 119.686 119.800 0.180 0.000 2.079 238 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 238 Q C 2.153 178.239 176.000 0.144 0.000 0.974 238 Q CA 1.191 57.086 55.803 0.153 0.000 0.840 238 Q CB -0.226 28.568 28.738 0.093 0.000 0.898 238 Q HN 0.444 nan 8.270 nan 0.000 0.430 239 G N 0.479 109.338 108.800 0.098 0.000 2.421 239 G HA2 -0.251 3.710 3.960 0.001 0.000 0.216 239 G HA3 -0.251 3.710 3.960 0.001 0.000 0.216 239 G C 1.410 176.355 174.900 0.075 0.000 1.171 239 G CA 1.328 46.446 45.100 0.029 0.000 0.775 239 G HN 0.254 nan 8.290 nan 0.000 0.543 240 T N 0.710 115.322 114.554 0.096 0.000 2.759 240 T HA -0.106 4.245 4.350 0.001 0.000 0.269 240 T C 2.473 177.201 174.700 0.047 0.000 1.042 240 T CA 1.221 63.334 62.100 0.022 0.000 1.140 240 T CB -0.151 68.665 68.868 -0.087 0.000 0.864 240 T HN 0.268 nan 8.240 nan 0.000 0.455 241 R N 0.970 121.633 120.500 0.271 0.000 2.083 241 R HA -0.021 4.319 4.340 0.001 0.000 0.237 241 R C 2.880 179.136 176.300 -0.074 0.000 1.137 241 R CA 1.421 57.620 56.100 0.165 0.000 0.951 241 R CB -0.598 29.968 30.300 0.442 0.000 0.851 241 R HN 0.384 nan 8.270 nan 0.000 0.434 242 A N 1.417 124.291 122.820 0.090 0.000 1.877 242 A HA -0.176 4.144 4.320 0.001 0.000 0.216 242 A C 2.134 179.789 177.584 0.117 0.000 1.186 242 A CA 1.200 53.334 52.037 0.162 0.000 0.620 242 A CB -0.543 18.573 19.000 0.193 0.000 0.822 242 A HN 0.243 nan 8.150 nan 0.000 0.443 243 L N -0.215 121.006 121.223 -0.004 0.000 2.017 243 L HA -0.124 4.216 4.340 0.001 0.000 0.208 243 L C 2.327 178.954 176.870 -0.404 0.000 1.073 243 L CA 1.747 56.333 54.840 -0.423 0.000 0.745 243 L CB -0.520 41.239 42.059 -0.500 0.000 0.894 243 L HN 0.414 nan 8.230 nan 0.000 0.432 244 L N -0.994 119.946 121.223 -0.472 0.000 2.017 244 L HA -0.236 4.105 4.340 0.001 0.000 0.208 244 L C 2.665 179.254 176.870 -0.469 0.000 1.073 244 L CA 1.521 55.980 54.840 -0.634 0.000 0.745 244 L CB -0.642 40.798 42.059 -1.032 0.000 0.894 244 L HN 0.393 nan 8.230 nan 0.000 0.432 245 Q N 0.042 119.604 119.800 -0.396 0.000 2.030 245 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 245 Q C 2.056 178.050 176.000 -0.010 0.000 0.986 245 Q CA 2.767 58.548 55.803 -0.036 0.000 0.843 245 Q CB -0.539 28.282 28.738 0.138 0.000 0.904 245 Q HN 0.350 nan 8.270 nan 0.000 0.420 246 T N 0.992 115.534 114.554 -0.020 0.000 2.708 246 T HA -0.107 4.243 4.350 0.001 0.000 0.266 246 T C 1.761 176.449 174.700 -0.020 0.000 1.037 246 T CA 1.446 63.555 62.100 0.015 0.000 1.146 246 T CB -0.330 68.565 68.868 0.045 0.000 0.865 246 T HN 0.233 nan 8.240 nan 0.000 0.435 247 L N 0.589 121.748 121.223 -0.107 0.000 2.042 247 L HA -0.056 4.284 4.340 0.001 0.000 0.210 247 L C 3.000 179.887 176.870 0.028 0.000 1.076 247 L CA 1.445 56.267 54.840 -0.030 0.000 0.749 247 L CB -0.980 40.986 42.059 -0.155 0.000 0.893 247 L HN 0.368 nan 8.230 nan 0.000 0.432 248 G N -0.280 108.492 108.800 -0.047 0.000 2.418 248 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 248 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 248 G C 1.387 176.296 174.900 0.014 0.000 1.158 248 G CA 0.614 45.704 45.100 -0.016 0.000 0.771 248 G HN 0.326 nan 8.290 nan 0.000 0.545 249 N N 0.506 119.223 118.700 0.028 0.000 2.244 249 N HA -0.014 4.727 4.740 0.001 0.000 0.183 249 N C 2.188 177.710 175.510 0.019 0.000 1.016 249 N CA 0.591 53.661 53.050 0.033 0.000 0.866 249 N CB -0.183 38.335 38.487 0.051 0.000 0.980 249 N HN 0.289 nan 8.380 nan 0.000 0.430 250 L N -0.413 120.830 121.223 0.035 0.000 2.313 250 L HA 0.052 4.393 4.340 0.001 0.000 0.214 250 L C 1.378 178.152 176.870 -0.160 0.000 1.119 250 L CA 0.722 55.569 54.840 0.011 0.000 0.809 250 L CB -0.178 41.984 42.059 0.172 0.000 0.933 250 L HN 0.279 nan 8.230 nan 0.000 0.449 251 G N -2.090 106.626 108.800 -0.140 0.000 2.168 251 G HA2 -0.240 3.721 3.960 0.001 0.000 0.197 251 G HA3 -0.240 3.721 3.960 0.001 0.000 0.197 251 G C -0.105 174.631 174.900 -0.273 0.000 0.997 251 G CA -0.609 44.361 45.100 -0.216 0.000 0.658 251 G HN 0.155 nan 8.290 nan 0.000 0.513 252 Y N 0.434 120.743 120.300 0.015 0.000 2.392 252 Y HA 0.851 5.401 4.550 0.001 0.000 0.323 252 Y C 1.019 176.911 175.900 -0.012 0.000 1.291 252 Y CA -0.731 57.386 58.100 0.029 0.000 1.345 252 Y CB 0.836 39.314 38.460 0.030 0.000 1.320 252 Y HN -0.006 nan 8.280 nan 0.000 0.518 253 R N 0.839 121.437 120.500 0.165 0.000 2.533 253 R HA 0.688 5.029 4.340 0.001 0.000 0.288 253 R C -1.275 175.061 176.300 0.059 0.000 1.039 253 R CA -1.044 55.100 56.100 0.074 0.000 0.909 253 R CB 1.815 32.170 30.300 0.092 0.000 1.195 253 R HN 0.763 nan 8.270 nan 0.000 0.438 254 A N 1.401 124.226 122.820 0.008 0.000 2.312 254 A HA 0.452 4.772 4.320 0.001 0.000 0.328 254 A C 0.043 177.829 177.584 0.337 0.000 1.158 254 A CA -0.438 51.642 52.037 0.072 0.000 0.821 254 A CB 1.284 20.217 19.000 -0.112 0.000 1.170 254 A HN 0.562 nan 8.150 nan 0.000 0.490 255 S N 1.215 117.082 115.700 0.279 0.000 2.455 255 S HA 0.388 4.858 4.470 0.001 0.000 0.278 255 S C 1.197 175.961 174.600 0.274 0.000 1.216 255 S CA -0.047 58.299 58.200 0.244 0.000 1.055 255 S CB 0.478 63.739 63.200 0.101 0.000 0.939 255 S HN 1.286 nan 8.310 nan 0.000 0.494 256 A N 6.302 129.189 122.820 0.112 0.000 1.968 256 A HA 0.018 4.338 4.320 0.001 0.000 0.217 256 A C 2.252 179.662 177.584 -0.290 0.000 1.169 256 A CA 0.783 52.516 52.037 -0.508 0.000 0.638 256 A CB -0.444 18.088 19.000 -0.781 0.000 0.812 256 A HN 0.749 nan 8.150 nan 0.000 0.446 257 K N 0.588 120.913 120.400 -0.125 0.000 2.032 257 K HA -0.135 4.185 4.320 0.001 0.000 0.209 257 K C 1.642 178.203 176.600 -0.065 0.000 1.048 257 K CA 1.885 58.120 56.287 -0.086 0.000 0.927 257 K CB -0.228 32.247 32.500 -0.041 0.000 0.712 257 K HN 0.554 nan 8.250 nan 0.000 0.441 258 K N 0.097 120.479 120.400 -0.031 0.000 2.314 258 K HA 0.122 4.442 4.320 0.001 0.000 0.198 258 K C 0.679 177.274 176.600 -0.009 0.000 1.045 258 K CA 0.235 56.514 56.287 -0.013 0.000 0.988 258 K CB 0.048 32.552 32.500 0.007 0.000 0.783 258 K HN 0.091 nan 8.250 nan 0.000 0.484 259 A N 2.429 125.247 122.820 -0.003 0.000 2.598 259 A HA -0.139 4.181 4.320 0.001 0.000 0.239 259 A C -0.349 177.212 177.584 -0.039 0.000 1.032 259 A CA 0.700 52.746 52.037 0.015 0.000 0.760 259 A CB -0.079 18.935 19.000 0.024 0.000 0.946 259 A HN 0.289 nan 8.150 nan 0.000 0.512 260 Q N 1.689 121.472 119.800 -0.028 0.000 2.456 260 Q HA 0.444 4.784 4.340 0.001 0.000 0.252 260 Q C -1.357 174.599 176.000 -0.072 0.000 1.042 260 Q CA -0.353 55.427 55.803 -0.038 0.000 0.766 260 Q CB 1.213 29.945 28.738 -0.009 0.000 1.196 260 Q HN 0.671 nan 8.270 nan 0.000 0.504 261 I N 0.837 121.325 120.570 -0.137 0.000 2.353 261 I HA 0.128 4.298 4.170 0.001 0.000 0.293 261 I C 0.246 176.301 176.117 -0.105 0.000 0.992 261 I CA -0.515 60.637 61.300 -0.247 0.000 1.268 261 I CB 1.287 38.917 38.000 -0.618 0.000 1.387 261 I HN 0.671 nan 8.210 nan 0.000 0.478 262 C N 5.135 124.414 119.300 -0.035 0.000 2.977 262 C HA -0.160 4.300 4.460 0.001 0.000 0.252 262 C C 0.533 175.657 174.990 0.222 0.000 1.310 262 C CA 0.192 59.306 59.018 0.159 0.000 2.393 262 C CB -2.691 25.168 27.740 0.199 0.000 1.512 262 C HN 0.665 nan 8.230 nan 0.000 0.453 263 Q N 0.118 119.994 119.800 0.126 0.000 2.297 263 Q HA 0.422 4.762 4.340 0.001 0.000 0.269 263 Q C 0.711 176.653 176.000 -0.097 0.000 1.051 263 Q CA -0.534 55.293 55.803 0.040 0.000 0.869 263 Q CB 1.180 29.941 28.738 0.038 0.000 1.346 263 Q HN 0.549 nan 8.270 nan 0.000 0.457 264 K N 0.254 120.502 120.400 -0.253 0.000 2.358 264 K HA 0.154 4.474 4.320 0.001 0.000 0.200 264 K C -0.043 176.514 176.600 -0.071 0.000 1.030 264 K CA 0.139 56.167 56.287 -0.431 0.000 1.097 264 K CB 0.992 33.086 32.500 -0.677 0.000 0.862 264 K HN 0.438 nan 8.250 nan 0.000 0.534 265 Q N 1.512 121.329 119.800 0.027 0.000 2.309 265 Q HA 0.257 4.597 4.340 0.001 0.000 0.254 265 Q C -1.547 174.487 176.000 0.057 0.000 0.938 265 Q CA -0.551 55.287 55.803 0.057 0.000 0.789 265 Q CB 1.934 30.671 28.738 -0.002 0.000 1.313 265 Q HN 0.038 nan 8.270 nan 0.000 0.438 266 V N -0.134 119.803 119.914 0.038 0.000 3.114 266 V HA 0.672 4.792 4.120 0.001 0.000 0.308 266 V C -1.255 174.833 176.094 -0.010 0.000 1.168 266 V CA -1.132 61.172 62.300 0.007 0.000 1.015 266 V CB 2.235 34.061 31.823 0.005 0.000 1.050 266 V HN 0.616 nan 8.190 nan 0.000 0.433 267 K N 1.884 122.295 120.400 0.019 0.000 2.240 267 K HA 0.599 4.920 4.320 0.001 0.000 0.271 267 K C -1.875 174.795 176.600 0.117 0.000 1.018 267 K CA -0.447 55.864 56.287 0.041 0.000 0.874 267 K CB 1.532 34.041 32.500 0.017 0.000 1.098 267 K HN 0.789 nan 8.250 nan 0.000 0.458 268 Y N 3.319 123.589 120.300 -0.049 0.000 2.361 268 Y HA 0.175 4.725 4.550 0.000 0.000 0.328 268 Y C -0.130 175.767 175.900 -0.006 0.000 1.044 268 Y CA -1.058 57.008 58.100 -0.056 0.000 1.085 268 Y CB 0.732 39.122 38.460 -0.117 0.000 1.194 268 Y HN 0.618 nan 8.280 nan 0.000 0.438 269 L N 6.378 127.334 121.223 -0.445 0.000 3.678 269 L HA -0.322 4.019 4.340 0.001 0.000 0.425 269 L C 1.101 177.883 176.870 -0.147 0.000 1.240 269 L CA 1.216 55.804 54.840 -0.420 0.000 0.876 269 L CB -1.710 39.929 42.059 -0.700 0.000 1.766 269 L HN 1.214 nan 8.230 nan 0.000 0.917 270 G N -2.563 106.159 108.800 -0.130 0.000 2.179 270 G HA2 -0.338 3.622 3.960 0.001 0.000 0.260 270 G HA3 -0.338 3.622 3.960 0.001 0.000 0.260 270 G C -0.041 174.702 174.900 -0.261 0.000 0.977 270 G CA 0.483 45.467 45.100 -0.194 0.000 0.641 270 G HN 0.448 nan 8.290 nan 0.000 0.533 271 Y N -1.249 118.982 120.300 -0.115 0.000 2.496 271 Y HA 0.720 5.271 4.550 0.001 0.000 0.331 271 Y C 0.261 176.119 175.900 -0.070 0.000 1.140 271 Y CA -1.235 56.812 58.100 -0.089 0.000 1.166 271 Y CB 1.681 40.080 38.460 -0.101 0.000 1.249 271 Y HN 0.180 nan 8.280 nan 0.000 0.479 272 L N 3.185 124.470 121.223 0.103 0.000 2.294 272 L HA 0.526 4.866 4.340 0.001 0.000 0.283 272 L C -1.752 175.129 176.870 0.019 0.000 1.015 272 L CA -0.533 54.327 54.840 0.034 0.000 0.831 272 L CB 0.249 42.313 42.059 0.009 0.000 1.217 272 L HN 0.425 nan 8.230 nan 0.000 0.420 273 L N 5.683 126.876 121.223 -0.051 0.000 2.312 273 L HA 0.645 4.985 4.340 0.001 0.000 0.281 273 L C -0.172 176.685 176.870 -0.023 0.000 1.070 273 L CA 0.081 54.840 54.840 -0.135 0.000 0.805 273 L CB 1.097 42.870 42.059 -0.477 0.000 1.174 273 L HN 0.648 nan 8.230 nan 0.000 0.434 274 K N 2.163 122.586 120.400 0.038 0.000 2.609 274 K HA 0.184 4.504 4.320 0.001 0.000 0.261 274 K C -0.884 175.747 176.600 0.052 0.000 0.945 274 K CA -0.455 55.877 56.287 0.075 0.000 0.898 274 K CB 0.887 33.400 32.500 0.022 0.000 1.349 274 K HN 0.628 nan 8.250 nan 0.000 0.420 275 E N 1.803 122.025 120.200 0.036 0.000 2.586 275 E HA -0.273 4.078 4.350 0.001 0.000 0.259 275 E C 0.555 177.177 176.600 0.036 0.000 1.107 275 E CA 0.803 57.209 56.400 0.010 0.000 0.754 275 E CB -1.647 28.051 29.700 -0.003 0.000 1.335 275 E HN 1.138 nan 8.360 nan 0.000 0.411 276 G N -0.516 108.338 108.800 0.090 0.000 2.196 276 G HA2 -0.386 3.574 3.960 0.001 0.000 0.268 276 G HA3 -0.386 3.574 3.960 0.001 0.000 0.268 276 G C 0.231 175.144 174.900 0.022 0.000 0.975 276 G CA 0.882 46.029 45.100 0.079 0.000 0.648 276 G HN 0.269 nan 8.290 nan 0.000 0.538 277 Q N 0.079 119.888 119.800 0.015 0.000 2.259 277 Q HA 0.634 4.974 4.340 0.001 0.000 0.249 277 Q C 1.113 177.102 176.000 -0.018 0.000 0.914 277 Q CA -0.136 55.666 55.803 -0.002 0.000 0.904 277 Q CB 1.061 29.805 28.738 0.010 0.000 1.213 277 Q HN 0.589 nan 8.270 nan 0.000 0.428 278 R N 0.000 120.485 120.500 -0.025 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 278 R CB 0.000 30.375 30.300 0.125 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535