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 2osv_1_A DATA FIRST_RESID 45 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKG 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 45 A HA 0.000 nan 4.320 nan 0.000 0.244 45 A C 0.000 177.568 177.584 -0.027 0.000 1.274 45 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 45 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 46 V N 1.072 120.970 119.914 -0.027 0.000 2.461 46 V HA 0.446 4.567 4.120 0.001 0.000 0.275 46 V C -0.072 176.000 176.094 -0.037 0.000 1.047 46 V CA -0.309 61.972 62.300 -0.032 0.000 0.955 46 V CB 1.238 33.041 31.823 -0.033 0.000 0.988 46 V HN 0.690 nan 8.190 nan 0.000 0.471 47 V N 4.969 124.858 119.914 -0.042 0.000 2.357 47 V HA 0.710 4.831 4.120 0.001 0.000 0.284 47 V C 0.417 176.480 176.094 -0.052 0.000 1.018 47 V CA -0.428 61.842 62.300 -0.049 0.000 0.841 47 V CB 1.414 33.206 31.823 -0.052 0.000 0.991 47 V HN 0.983 nan 8.190 nan 0.000 0.437 48 A N 3.540 126.320 122.820 -0.066 0.000 2.312 48 A HA 0.654 4.975 4.320 0.001 0.000 0.326 48 A C 1.205 178.738 177.584 -0.085 0.000 1.172 48 A CA 0.152 52.144 52.037 -0.076 0.000 0.821 48 A CB 1.316 20.244 19.000 -0.120 0.000 1.166 48 A HN 0.985 nan 8.150 nan 0.000 0.493 49 S N 2.159 117.828 115.700 -0.050 0.000 2.355 49 S HA 0.032 4.503 4.470 0.001 0.000 0.222 49 S C 0.573 175.092 174.600 -0.136 0.000 1.031 49 S CA 0.843 59.026 58.200 -0.027 0.000 0.993 49 S CB -0.644 62.586 63.200 0.050 0.000 0.859 49 S HN 0.565 nan 8.310 nan 0.000 0.453 50 L N 0.518 121.579 121.223 -0.270 0.000 2.341 50 L HA 0.499 4.839 4.340 0.001 0.000 0.267 50 L C 1.195 177.737 176.870 -0.547 0.000 1.009 50 L CA -0.879 53.691 54.840 -0.450 0.000 0.819 50 L CB 1.710 43.344 42.059 -0.709 0.000 1.323 50 L HN -0.040 nan 8.230 nan 0.000 0.425 51 K N 1.462 121.493 120.400 -0.616 0.000 2.044 51 K HA -0.131 4.190 4.320 0.001 0.000 0.210 51 K C -0.915 174.905 176.600 -1.300 0.000 1.049 51 K CA 1.839 57.637 56.287 -0.814 0.000 0.927 51 K CB -0.483 31.586 32.500 -0.718 0.000 0.713 51 K HN 0.439 nan 8.250 nan 0.000 0.443 52 P HA -0.108 nan 4.420 nan 0.000 0.218 52 P C 1.209 178.296 177.300 -0.354 0.000 1.149 52 P CA 0.833 63.365 63.100 -0.946 0.000 0.817 52 P CB 0.142 31.436 31.700 -0.676 0.000 0.785 53 V N 0.174 119.853 119.914 -0.392 0.000 2.343 53 V HA -0.194 3.926 4.120 0.001 0.000 0.247 53 V C 2.623 178.605 176.094 -0.187 0.000 1.051 53 V CA 2.515 64.693 62.300 -0.203 0.000 1.036 53 V CB -1.962 29.747 31.823 -0.190 0.000 0.654 53 V HN 0.171 nan 8.190 nan 0.000 0.451 54 G N -0.339 108.291 108.800 -0.284 0.000 2.442 54 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 54 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 54 G C 1.390 176.281 174.900 -0.015 0.000 1.141 54 G CA 0.946 45.935 45.100 -0.186 0.000 0.763 54 G HN 0.421 nan 8.290 nan 0.000 0.554 55 F N 1.045 120.985 119.950 -0.017 0.000 2.095 55 F HA 0.027 4.555 4.527 0.002 0.000 0.298 55 F C 2.689 178.535 175.800 0.078 0.000 1.104 55 F CA 0.128 58.183 58.000 0.092 0.000 1.232 55 F CB -0.945 38.199 39.000 0.239 0.000 0.987 55 F HN 0.101 nan 8.300 nan 0.000 0.475 56 I N -0.049 120.608 120.570 0.144 0.000 2.179 56 I HA -0.291 3.880 4.170 0.001 0.000 0.242 56 I C 2.652 178.641 176.117 -0.213 0.000 1.088 56 I CA 1.315 62.503 61.300 -0.186 0.000 1.357 56 I CB -0.941 36.852 38.000 -0.346 0.000 1.051 56 I HN 0.072 nan 8.210 nan 0.000 0.409 57 A N 0.909 123.660 122.820 -0.115 0.000 1.908 57 A HA -0.249 4.072 4.320 0.001 0.000 0.218 57 A C 2.495 180.048 177.584 -0.051 0.000 1.181 57 A CA 2.383 54.364 52.037 -0.093 0.000 0.627 57 A CB -0.919 18.042 19.000 -0.065 0.000 0.818 57 A HN 0.546 nan 8.150 nan 0.000 0.445 58 S N -0.170 115.537 115.700 0.012 0.000 2.453 58 S HA 0.157 4.628 4.470 0.001 0.000 0.231 58 S C 1.971 176.603 174.600 0.052 0.000 1.005 58 S CA 1.136 59.365 58.200 0.049 0.000 0.949 58 S CB -0.481 62.780 63.200 0.102 0.000 0.774 58 S HN 0.859 nan 8.310 nan 0.000 0.510 59 A N 2.138 124.980 122.820 0.038 0.000 1.902 59 A HA 0.090 4.411 4.320 0.001 0.000 0.217 59 A C 2.157 179.746 177.584 0.008 0.000 1.181 59 A CA 1.473 53.546 52.037 0.059 0.000 0.623 59 A CB -0.528 18.509 19.000 0.062 0.000 0.818 59 A HN 0.548 nan 8.150 nan 0.000 0.443 60 I N -0.772 119.753 120.570 -0.076 0.000 2.585 60 I HA 0.008 4.179 4.170 0.001 0.000 0.254 60 I C 2.534 178.651 176.117 0.000 0.000 1.129 60 I CA 1.194 62.471 61.300 -0.039 0.000 1.455 60 I CB -1.429 36.519 38.000 -0.086 0.000 1.111 60 I HN 0.314 nan 8.210 nan 0.000 0.433 61 A N 0.035 122.849 122.820 -0.010 0.000 2.251 61 A HA -0.054 4.267 4.320 0.001 0.000 0.209 61 A C 0.700 178.291 177.584 0.012 0.000 1.187 61 A CA -0.091 51.944 52.037 -0.003 0.000 0.823 61 A CB -0.754 18.239 19.000 -0.013 0.000 0.846 61 A HN 0.322 nan 8.150 nan 0.000 0.486 62 D N -0.153 120.262 120.400 0.025 0.000 2.520 62 D HA 0.329 4.970 4.640 0.001 0.000 0.243 62 D C 1.397 177.715 176.300 0.029 0.000 1.160 62 D CA 1.706 55.727 54.000 0.034 0.000 0.877 62 D CB 0.046 40.876 40.800 0.050 0.000 1.150 62 D HN 0.484 nan 8.370 nan 0.000 0.494 63 G N 2.024 110.838 108.800 0.023 0.000 2.166 63 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 63 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 63 G C 0.840 175.747 174.900 0.012 0.000 0.986 63 G CA 0.474 45.585 45.100 0.018 0.000 0.683 63 G HN 0.478 nan 8.290 nan 0.000 0.527 64 V N -1.510 118.409 119.914 0.009 0.000 2.950 64 V HA 0.539 4.660 4.120 0.001 0.000 0.231 64 V C 1.119 177.211 176.094 -0.004 0.000 1.205 64 V CA 1.847 64.147 62.300 0.000 0.000 1.239 64 V CB 1.075 32.895 31.823 -0.004 0.000 1.050 64 V HN 0.663 nan 8.190 nan 0.000 0.498 65 T N -0.782 113.770 114.554 -0.004 0.000 2.821 65 T HA 0.450 4.801 4.350 0.001 0.000 0.306 65 T C -1.606 173.091 174.700 -0.004 0.000 1.313 65 T CA -0.516 61.580 62.100 -0.007 0.000 1.012 65 T CB 1.891 70.750 68.868 -0.014 0.000 1.298 65 T HN 0.234 nan 8.240 nan 0.000 0.502 66 E N 1.150 121.347 120.200 -0.005 0.000 2.392 66 E HA 0.466 4.817 4.350 0.001 0.000 0.259 66 E C -0.333 176.263 176.600 -0.007 0.000 1.108 66 E CA 0.115 56.513 56.400 -0.003 0.000 0.916 66 E CB 0.616 30.313 29.700 -0.005 0.000 0.989 66 E HN 0.469 nan 8.360 nan 0.000 0.432 67 T N 2.239 116.791 114.554 -0.003 0.000 2.797 67 T HA 0.399 4.750 4.350 0.001 0.000 0.279 67 T C -0.506 174.183 174.700 -0.018 0.000 0.991 67 T CA -0.759 61.334 62.100 -0.011 0.000 0.979 67 T CB 0.762 69.630 68.868 -0.001 0.000 0.943 67 T HN 0.284 nan 8.240 nan 0.000 0.444 68 E N 1.413 121.593 120.200 -0.034 0.000 2.227 68 E HA 0.630 4.981 4.350 0.001 0.000 0.268 68 E C -1.099 175.460 176.600 -0.067 0.000 0.907 68 E CA -0.910 55.465 56.400 -0.042 0.000 0.786 68 E CB 2.243 31.921 29.700 -0.037 0.000 1.191 68 E HN 0.243 nan 8.360 nan 0.000 0.411 69 V N 4.009 123.872 119.914 -0.085 0.000 2.495 69 V HA 0.171 4.292 4.120 0.001 0.000 0.298 69 V C 0.886 176.907 176.094 -0.122 0.000 1.031 69 V CA -0.383 61.840 62.300 -0.128 0.000 0.871 69 V CB 1.425 33.139 31.823 -0.181 0.000 0.988 69 V HN 0.730 nan 8.190 nan 0.000 0.432 70 L N 3.442 124.595 121.223 -0.118 0.000 2.049 70 L HA 0.103 4.444 4.340 0.001 0.000 0.203 70 L C 1.054 177.774 176.870 -0.249 0.000 1.074 70 L CA 0.922 55.703 54.840 -0.098 0.000 0.749 70 L CB 0.001 42.059 42.059 -0.000 0.000 0.907 70 L HN 0.444 nan 8.230 nan 0.000 0.439 71 L N 2.749 123.751 121.223 -0.369 0.000 2.433 71 L HA 0.198 4.539 4.340 0.001 0.000 0.275 71 L C -2.029 174.571 176.870 -0.450 0.000 1.128 71 L CA -1.517 52.926 54.840 -0.661 0.000 0.875 71 L CB 0.065 41.809 42.059 -0.524 0.000 1.171 71 L HN -0.153 nan 8.230 nan 0.000 0.463 72 P HA 0.081 nan 4.420 nan 0.000 0.272 72 P C -1.045 176.138 177.300 -0.194 0.000 1.230 72 P CA -0.416 62.549 63.100 -0.224 0.000 0.788 72 P CB 0.421 32.039 31.700 -0.136 0.000 0.949 73 D N 0.648 120.970 120.400 -0.131 0.000 2.531 73 D HA 0.206 4.847 4.640 0.001 0.000 0.239 73 D C 1.635 177.881 176.300 -0.090 0.000 1.144 73 D CA 1.903 55.845 54.000 -0.096 0.000 0.869 73 D CB -0.122 40.645 40.800 -0.055 0.000 1.160 73 D HN 0.716 nan 8.370 nan 0.000 0.484 74 G N 1.199 109.944 108.800 -0.091 0.000 2.234 74 G HA2 -0.176 3.784 3.960 0.001 0.000 0.235 74 G HA3 -0.176 3.784 3.960 0.001 0.000 0.235 74 G C 0.485 175.302 174.900 -0.138 0.000 0.997 74 G CA 0.213 45.253 45.100 -0.099 0.000 0.623 74 G HN 0.868 nan 8.290 nan 0.000 0.514 75 A N 0.105 122.838 122.820 -0.145 0.000 2.322 75 A HA 0.799 5.120 4.320 0.001 0.000 0.269 75 A C 0.642 178.147 177.584 -0.131 0.000 1.094 75 A CA 1.010 52.959 52.037 -0.148 0.000 0.807 75 A CB 1.070 19.947 19.000 -0.204 0.000 1.047 75 A HN 1.570 nan 8.150 nan 0.000 0.487 76 S N -0.322 115.339 115.700 -0.064 0.000 2.541 76 S HA 0.270 4.741 4.470 0.001 0.000 0.283 76 S C 1.255 175.902 174.600 0.078 0.000 1.196 76 S CA -0.041 58.206 58.200 0.079 0.000 1.062 76 S CB 0.733 64.097 63.200 0.274 0.000 1.009 76 S HN 0.757 nan 8.310 nan 0.000 0.502 77 E N 3.449 123.686 120.200 0.062 0.000 2.331 77 E HA -0.213 4.138 4.350 0.001 0.000 0.199 77 E C 0.336 176.941 176.600 0.009 0.000 1.008 77 E CA 1.459 57.864 56.400 0.007 0.000 0.843 77 E CB -0.460 29.185 29.700 -0.093 0.000 0.761 77 E HN 0.815 nan 8.360 nan 0.000 0.507 78 H N -0.040 119.194 119.070 0.273 0.000 2.551 78 H HA 0.222 4.779 4.556 0.001 0.000 0.271 78 H C -0.255 175.212 175.328 0.232 0.000 0.984 78 H CA 0.577 56.773 56.048 0.246 0.000 1.164 78 H CB 0.551 30.422 29.762 0.182 0.000 1.437 78 H HN 0.176 nan 8.280 nan 0.000 0.550 79 D N 0.062 120.631 120.400 0.281 0.000 2.752 79 D HA 0.092 4.733 4.640 0.001 0.000 0.242 79 D C -1.616 174.759 176.300 0.126 0.000 1.295 79 D CA -0.310 53.810 54.000 0.200 0.000 0.846 79 D CB -0.080 40.847 40.800 0.211 0.000 1.454 79 D HN -0.014 nan 8.370 nan 0.000 0.535 80 Y N 0.327 120.511 120.300 -0.194 0.000 2.571 80 Y HA 0.690 5.241 4.550 0.002 0.000 0.341 80 Y C -1.311 174.327 175.900 -0.437 0.000 1.076 80 Y CA -0.748 57.055 58.100 -0.494 0.000 1.029 80 Y CB 2.305 40.145 38.460 -1.033 0.000 1.308 80 Y HN 0.061 nan 8.280 nan 0.000 0.461 81 S N 4.281 119.351 115.700 -1.050 0.000 2.571 81 S HA 0.543 5.014 4.470 0.001 0.000 0.284 81 S C -1.274 172.767 174.600 -0.932 0.000 1.128 81 S CA -0.831 56.972 58.200 -0.662 0.000 0.970 81 S CB 1.219 64.202 63.200 -0.360 0.000 1.039 81 S HN 0.593 nan 8.310 nan 0.000 0.485 82 L N 3.403 124.381 121.223 -0.408 0.000 2.499 82 L HA 0.203 4.544 4.340 0.001 0.000 0.273 82 L C 0.907 177.660 176.870 -0.196 0.000 1.195 82 L CA 0.100 54.825 54.840 -0.191 0.000 0.882 82 L CB 0.084 42.157 42.059 0.025 0.000 1.133 82 L HN 0.501 nan 8.230 nan 0.000 0.483 83 R N 4.026 124.443 120.500 -0.139 0.000 2.560 83 R HA 0.159 4.499 4.340 0.001 0.000 0.270 83 R C -1.451 174.820 176.300 -0.047 0.000 1.074 83 R CA -1.568 54.476 56.100 -0.093 0.000 1.140 83 R CB 0.150 30.420 30.300 -0.050 0.000 1.073 83 R HN 0.358 nan 8.270 nan 0.000 0.527 84 P HA -0.281 nan 4.420 nan 0.000 0.216 84 P C 1.180 178.467 177.300 -0.021 0.000 1.154 84 P CA 1.843 64.925 63.100 -0.031 0.000 0.865 84 P CB 0.095 31.777 31.700 -0.030 0.000 0.789 85 S N -1.565 114.126 115.700 -0.016 0.000 2.402 85 S HA -0.148 4.323 4.470 0.001 0.000 0.229 85 S C 1.673 176.271 174.600 -0.004 0.000 1.021 85 S CA 1.232 59.425 58.200 -0.010 0.000 0.974 85 S CB -1.195 62.000 63.200 -0.008 0.000 0.800 85 S HN 0.067 nan 8.310 nan 0.000 0.484 86 D N 1.892 122.298 120.400 0.009 0.000 2.097 86 D HA -0.054 4.587 4.640 0.001 0.000 0.195 86 D C 2.174 178.479 176.300 0.008 0.000 0.989 86 D CA 1.193 55.209 54.000 0.027 0.000 0.827 86 D CB -0.649 40.201 40.800 0.084 0.000 0.966 86 D HN 0.347 nan 8.370 nan 0.000 0.456 87 V N 1.044 120.956 119.914 -0.003 0.000 2.332 87 V HA -0.252 3.868 4.120 0.001 0.000 0.248 87 V C 2.478 178.557 176.094 -0.025 0.000 1.055 87 V CA 1.618 63.908 62.300 -0.017 0.000 1.038 87 V CB -0.438 31.372 31.823 -0.022 0.000 0.651 87 V HN 0.157 nan 8.190 nan 0.000 0.450 88 K N -0.111 120.276 120.400 -0.021 0.000 2.057 88 K HA -0.181 4.140 4.320 0.001 0.000 0.207 88 K C 2.430 179.015 176.600 -0.025 0.000 1.049 88 K CA 1.461 57.734 56.287 -0.023 0.000 0.931 88 K CB -0.122 32.366 32.500 -0.019 0.000 0.714 88 K HN 0.350 nan 8.250 nan 0.000 0.440 89 R N 0.142 120.628 120.500 -0.023 0.000 2.081 89 R HA -0.141 4.200 4.340 0.001 0.000 0.235 89 R C 2.320 178.598 176.300 -0.036 0.000 1.131 89 R CA 1.147 57.232 56.100 -0.026 0.000 0.960 89 R CB -0.358 29.928 30.300 -0.023 0.000 0.856 89 R HN 0.154 nan 8.270 nan 0.000 0.436 90 L N 1.406 122.604 121.223 -0.041 0.000 2.027 90 L HA -0.179 4.162 4.340 0.001 0.000 0.206 90 L C 2.120 178.952 176.870 -0.063 0.000 1.074 90 L CA 1.773 56.576 54.840 -0.063 0.000 0.745 90 L CB -0.466 41.548 42.059 -0.075 0.000 0.898 90 L HN 0.128 nan 8.230 nan 0.000 0.433 91 Q N -0.785 118.983 119.800 -0.052 0.000 2.181 91 Q HA -0.198 4.143 4.340 0.001 0.000 0.205 91 Q C 1.427 177.402 176.000 -0.041 0.000 0.980 91 Q CA 1.955 57.730 55.803 -0.048 0.000 0.862 91 Q CB -0.237 28.477 28.738 -0.039 0.000 0.905 91 Q HN 0.655 nan 8.270 nan 0.000 0.429 92 N N -0.221 118.457 118.700 -0.036 0.000 2.336 92 N HA 0.194 4.935 4.740 0.001 0.000 0.189 92 N C -0.499 174.991 175.510 -0.033 0.000 1.113 92 N CA -0.305 52.727 53.050 -0.031 0.000 0.858 92 N CB 0.521 38.993 38.487 -0.026 0.000 0.970 92 N HN 0.102 nan 8.380 nan 0.000 0.471 93 A N 0.703 123.499 122.820 -0.039 0.000 2.498 93 A HA -0.002 4.319 4.320 0.001 0.000 0.239 93 A C 0.776 178.339 177.584 -0.036 0.000 1.068 93 A CA -0.048 51.965 52.037 -0.040 0.000 0.766 93 A CB 0.347 19.317 19.000 -0.050 0.000 1.003 93 A HN 0.165 nan 8.150 nan 0.000 0.497 94 D N -0.257 120.125 120.400 -0.032 0.000 2.144 94 D HA 0.015 4.656 4.640 0.001 0.000 0.200 94 D C 0.109 176.391 176.300 -0.031 0.000 0.978 94 D CA 1.517 55.499 54.000 -0.030 0.000 0.833 94 D CB 0.038 40.821 40.800 -0.028 0.000 0.961 94 D HN 0.364 nan 8.370 nan 0.000 0.470 95 L N 0.030 121.233 121.223 -0.033 0.000 2.513 95 L HA 0.303 4.644 4.340 0.001 0.000 0.261 95 L C -1.573 175.277 176.870 -0.033 0.000 0.945 95 L CA -0.656 54.167 54.840 -0.029 0.000 0.848 95 L CB 2.392 44.436 42.059 -0.026 0.000 1.334 95 L HN -0.356 nan 8.230 nan 0.000 0.407 96 V N 4.769 124.664 119.914 -0.032 0.000 2.513 96 V HA 0.714 4.834 4.120 0.001 0.000 0.299 96 V C -0.668 175.443 176.094 0.029 0.000 1.035 96 V CA -0.645 61.629 62.300 -0.043 0.000 0.889 96 V CB 1.913 33.664 31.823 -0.121 0.000 0.988 96 V HN 0.531 nan 8.190 nan 0.000 0.440 97 V N 4.997 124.942 119.914 0.051 0.000 2.444 97 V HA 0.673 4.794 4.120 0.001 0.000 0.294 97 V C -0.791 175.432 176.094 0.215 0.000 1.022 97 V CA -0.415 61.957 62.300 0.121 0.000 0.850 97 V CB 1.649 33.486 31.823 0.024 0.000 0.992 97 V HN 0.984 nan 8.190 nan 0.000 0.426 98 W N 3.711 124.958 121.300 -0.089 0.000 3.042 98 W HA 0.668 5.329 4.660 0.001 0.000 0.342 98 W C -0.215 176.259 176.519 -0.075 0.000 1.240 98 W CA -1.016 56.266 57.345 -0.105 0.000 1.166 98 W CB 0.581 29.966 29.460 -0.125 0.000 1.469 98 W HN 0.215 nan 8.180 nan 0.000 0.579 99 V N 2.122 121.906 119.914 -0.216 0.000 2.255 99 V HA 0.346 4.467 4.120 0.001 0.000 0.243 99 V C 1.203 176.826 176.094 -0.786 0.000 1.038 99 V CA 2.812 64.908 62.300 -0.340 0.000 1.008 99 V CB -1.111 30.649 31.823 -0.104 0.000 0.645 99 V HN 1.183 nan 8.190 nan 0.000 0.449 100 G N -1.516 106.562 108.800 -1.202 0.000 2.369 100 G HA2 0.111 4.072 3.960 0.001 0.000 0.293 100 G HA3 0.111 4.072 3.960 0.001 0.000 0.293 100 G C -2.696 171.640 174.900 -0.940 0.000 1.301 100 G CA 0.044 44.151 45.100 -1.655 0.000 0.913 100 G HN -0.015 nan 8.290 nan 0.000 0.540 101 P HA -0.007 nan 4.420 nan 0.000 0.222 101 P C 0.932 178.212 177.300 -0.034 0.000 1.147 101 P CA 1.313 64.394 63.100 -0.032 0.000 0.790 101 P CB 0.182 31.919 31.700 0.061 0.000 0.780 102 E N -2.120 118.028 120.200 -0.087 0.000 2.489 102 E HA 0.029 4.380 4.350 0.001 0.000 0.193 102 E C 1.476 178.064 176.600 -0.020 0.000 1.057 102 E CA 0.191 56.577 56.400 -0.023 0.000 0.866 102 E CB -0.078 29.621 29.700 -0.001 0.000 0.916 102 E HN 0.179 nan 8.360 nan 0.000 0.500 103 M N 0.279 119.833 119.600 -0.077 0.000 3.204 103 M HA 0.117 4.597 4.480 0.001 0.000 0.189 103 M C -0.485 175.765 176.300 -0.083 0.000 1.723 103 M CA 0.923 56.183 55.300 -0.066 0.000 1.510 103 M CB 0.536 33.088 32.600 -0.080 0.000 0.954 103 M HN -0.308 nan 8.290 nan 0.000 0.583 104 E N 1.404 121.506 120.200 -0.164 0.000 2.261 104 E HA 0.420 4.771 4.350 0.001 0.000 0.308 104 E C 0.905 177.261 176.600 -0.407 0.000 1.400 104 E CA 0.372 56.452 56.400 -0.534 0.000 1.542 104 E CB -0.473 28.807 29.700 -0.701 0.000 1.369 104 E HN 0.500 nan 8.360 nan 0.000 0.493 105 A N 1.574 124.306 122.820 -0.146 0.000 1.986 105 A HA -0.231 4.090 4.320 0.001 0.000 0.220 105 A C 1.678 179.256 177.584 -0.011 0.000 1.171 105 A CA 1.296 53.337 52.037 0.007 0.000 0.640 105 A CB -0.939 18.107 19.000 0.076 0.000 0.811 105 A HN 0.681 nan 8.150 nan 0.000 0.451 106 F N -0.336 119.684 119.950 0.115 0.000 2.449 106 F HA -0.078 4.450 4.527 0.001 0.000 0.299 106 F C 1.543 177.355 175.800 0.021 0.000 1.092 106 F CA 1.150 59.190 58.000 0.067 0.000 1.446 106 F CB -0.767 38.286 39.000 0.088 0.000 1.084 106 F HN 0.336 nan 8.300 nan 0.000 0.567 107 M N -0.934 118.569 119.600 -0.161 0.000 2.414 107 M HA 0.287 4.767 4.480 0.001 0.000 0.357 107 M C 1.516 177.567 176.300 -0.416 0.000 1.059 107 M CA -0.044 55.134 55.300 -0.205 0.000 0.959 107 M CB -0.016 32.451 32.600 -0.222 0.000 1.522 107 M HN 0.278 nan 8.290 nan 0.000 0.551 108 Q N 2.388 122.048 119.800 -0.233 0.000 2.077 108 Q HA -0.201 4.139 4.340 0.001 0.000 0.206 108 Q C 2.012 177.923 176.000 -0.149 0.000 0.989 108 Q CA 2.247 57.965 55.803 -0.141 0.000 0.853 108 Q CB 0.059 28.871 28.738 0.123 0.000 0.907 108 Q HN 0.697 nan 8.270 nan 0.000 0.418 109 K N -0.290 120.057 120.400 -0.089 0.000 1.985 109 K HA -0.122 4.199 4.320 0.001 0.000 0.210 109 K C -0.827 175.711 176.600 -0.104 0.000 1.047 109 K CA 1.508 57.756 56.287 -0.066 0.000 0.932 109 K CB -0.626 31.855 32.500 -0.031 0.000 0.716 109 K HN 0.263 nan 8.250 nan 0.000 0.439 110 P HA -0.120 nan 4.420 nan 0.000 0.218 110 P C 1.535 178.722 177.300 -0.190 0.000 1.149 110 P CA 1.044 64.065 63.100 -0.133 0.000 0.817 110 P CB -0.018 31.611 31.700 -0.118 0.000 0.785 111 V N 1.465 121.187 119.914 -0.321 0.000 2.343 111 V HA -0.228 3.893 4.120 0.001 0.000 0.247 111 V C 2.883 178.856 176.094 -0.202 0.000 1.051 111 V CA 2.536 64.600 62.300 -0.394 0.000 1.036 111 V CB -1.738 29.565 31.823 -0.867 0.000 0.654 111 V HN 0.299 nan 8.190 nan 0.000 0.451 112 S N -0.184 115.432 115.700 -0.140 0.000 2.440 112 S HA -0.219 4.252 4.470 0.001 0.000 0.238 112 S C 1.812 176.384 174.600 -0.046 0.000 1.010 112 S CA 1.054 59.224 58.200 -0.050 0.000 0.972 112 S CB -0.358 62.830 63.200 -0.019 0.000 0.774 112 S HN 0.497 nan 8.310 nan 0.000 0.501 113 K N 0.954 121.314 120.400 -0.066 0.000 2.296 113 K HA 0.295 4.616 4.320 0.001 0.000 0.200 113 K C 0.792 177.364 176.600 -0.046 0.000 1.048 113 K CA 0.087 56.344 56.287 -0.050 0.000 0.966 113 K CB -0.600 31.868 32.500 -0.054 0.000 0.754 113 K HN 0.476 nan 8.250 nan 0.000 0.466 114 L N 2.411 123.599 121.223 -0.059 0.000 2.436 114 L HA 0.148 4.489 4.340 0.001 0.000 0.265 114 L C -1.993 174.859 176.870 -0.030 0.000 1.168 114 L CA -2.035 52.775 54.840 -0.050 0.000 0.815 114 L CB -0.010 42.009 42.059 -0.067 0.000 1.109 114 L HN -0.124 nan 8.230 nan 0.000 0.462 115 P HA -0.001 nan 4.420 nan 0.000 0.267 115 P C 0.678 177.974 177.300 -0.006 0.000 1.200 115 P CA -0.022 63.070 63.100 -0.013 0.000 0.772 115 P CB 0.649 32.340 31.700 -0.014 0.000 0.855 116 G N 2.083 110.885 108.800 0.002 0.000 2.469 116 G HA2 -0.302 3.659 3.960 0.001 0.000 0.220 116 G HA3 -0.302 3.659 3.960 0.001 0.000 0.220 116 G C 1.439 176.344 174.900 0.008 0.000 1.136 116 G CA 0.830 45.937 45.100 0.012 0.000 0.759 116 G HN 0.591 nan 8.290 nan 0.000 0.562 117 A N 0.038 122.858 122.820 -0.001 0.000 2.125 117 A HA 0.071 4.392 4.320 0.001 0.000 0.219 117 A C 2.022 179.601 177.584 -0.009 0.000 1.156 117 A CA 1.404 53.437 52.037 -0.006 0.000 0.671 117 A CB -0.129 18.865 19.000 -0.010 0.000 0.794 117 A HN 0.399 nan 8.150 nan 0.000 0.459 118 K N -0.218 120.177 120.400 -0.009 0.000 2.455 118 K HA 0.116 4.437 4.320 0.001 0.000 0.206 118 K C -0.303 176.291 176.600 -0.009 0.000 1.027 118 K CA -0.039 56.239 56.287 -0.016 0.000 1.113 118 K CB 0.308 32.792 32.500 -0.026 0.000 0.850 118 K HN 0.814 nan 8.250 nan 0.000 0.503 119 Q N -0.442 119.366 119.800 0.014 0.000 2.397 119 Q HA 0.507 4.848 4.340 0.001 0.000 0.275 119 Q C -0.993 175.054 176.000 0.078 0.000 1.090 119 Q CA -1.045 54.788 55.803 0.051 0.000 0.809 119 Q CB 2.330 31.111 28.738 0.072 0.000 1.362 119 Q HN -0.201 nan 8.270 nan 0.000 0.431 120 V N 1.907 121.891 119.914 0.118 0.000 2.376 120 V HA 0.353 4.474 4.120 0.001 0.000 0.287 120 V C -0.646 175.541 176.094 0.156 0.000 1.015 120 V CA -0.443 61.913 62.300 0.092 0.000 0.834 120 V CB 1.751 33.597 31.823 0.039 0.000 1.001 120 V HN 0.919 nan 8.190 nan 0.000 0.428 121 T N 6.546 121.141 114.554 0.069 0.000 2.910 121 T HA 0.407 4.757 4.350 0.001 0.000 0.323 121 T C 1.469 176.037 174.700 -0.221 0.000 1.091 121 T CA -0.167 61.838 62.100 -0.158 0.000 0.960 121 T CB 0.554 69.368 68.868 -0.090 0.000 1.024 121 T HN 0.411 nan 8.240 nan 0.000 0.509 122 I N 1.895 122.319 120.570 -0.242 0.000 2.151 122 I HA -0.243 3.928 4.170 0.001 0.000 0.243 122 I C 2.717 178.723 176.117 -0.185 0.000 1.080 122 I CA 1.389 62.589 61.300 -0.167 0.000 1.339 122 I CB -0.303 37.617 38.000 -0.132 0.000 1.039 122 I HN 0.628 nan 8.210 nan 0.000 0.409 123 A N -0.348 122.323 122.820 -0.249 0.000 2.121 123 A HA -0.182 4.138 4.320 0.001 0.000 0.218 123 A C 2.078 179.551 177.584 -0.185 0.000 1.154 123 A CA 1.310 53.218 52.037 -0.216 0.000 0.679 123 A CB -0.404 18.457 19.000 -0.232 0.000 0.795 123 A HN 0.566 nan 8.150 nan 0.000 0.458 124 Q N -0.797 118.900 119.800 -0.173 0.000 2.247 124 Q HA 0.333 4.674 4.340 0.001 0.000 0.211 124 Q C -0.439 175.508 176.000 -0.089 0.000 0.861 124 Q CA -0.371 55.360 55.803 -0.121 0.000 0.949 124 Q CB 0.327 29.004 28.738 -0.101 0.000 1.115 124 Q HN 0.558 nan 8.270 nan 0.000 0.507 125 L N 1.861 123.028 121.223 -0.093 0.000 2.453 125 L HA -0.030 4.311 4.340 0.001 0.000 0.272 125 L C 1.450 178.280 176.870 -0.066 0.000 1.182 125 L CA -0.321 54.479 54.840 -0.067 0.000 0.858 125 L CB 0.541 42.561 42.059 -0.065 0.000 1.120 125 L HN 0.134 nan 8.230 nan 0.000 0.474 126 E N 1.403 121.575 120.200 -0.047 0.000 2.118 126 E HA -0.205 4.146 4.350 0.001 0.000 0.195 126 E C 1.292 177.864 176.600 -0.046 0.000 0.992 126 E CA 1.280 57.654 56.400 -0.044 0.000 0.804 126 E CB 0.016 29.699 29.700 -0.028 0.000 0.741 126 E HN 0.615 nan 8.360 nan 0.000 0.458 127 D N -0.129 120.246 120.400 -0.040 0.000 2.264 127 D HA -0.078 4.562 4.640 0.001 0.000 0.208 127 D C 1.885 178.154 176.300 -0.053 0.000 0.966 127 D CA 0.436 54.413 54.000 -0.038 0.000 0.864 127 D CB 0.232 41.016 40.800 -0.026 0.000 0.933 127 D HN 0.050 nan 8.370 nan 0.000 0.499 128 V N 0.421 120.291 119.914 -0.073 0.000 2.685 128 V HA -0.077 4.044 4.120 0.001 0.000 0.244 128 V C 2.175 178.195 176.094 -0.125 0.000 1.054 128 V CA 0.641 62.882 62.300 -0.097 0.000 1.076 128 V CB -0.067 31.687 31.823 -0.115 0.000 0.725 128 V HN 0.042 nan 8.190 nan 0.000 0.467 129 K N 0.718 121.036 120.400 -0.136 0.000 2.077 129 K HA -0.215 4.105 4.320 0.001 0.000 0.213 129 K C -0.311 176.178 176.600 -0.186 0.000 1.051 129 K CA 2.284 58.459 56.287 -0.186 0.000 0.929 129 K CB -1.374 31.037 32.500 -0.147 0.000 0.715 129 K HN 0.450 nan 8.250 nan 0.000 0.451 130 P HA -0.085 nan 4.420 nan 0.000 0.226 130 P C 0.705 177.973 177.300 -0.054 0.000 1.153 130 P CA 1.024 64.079 63.100 -0.075 0.000 0.777 130 P CB 0.107 31.780 31.700 -0.045 0.000 0.794 131 L N -2.089 119.101 121.223 -0.055 0.000 2.567 131 L HA 0.121 4.462 4.340 0.001 0.000 0.225 131 L C 0.919 177.832 176.870 0.071 0.000 1.119 131 L CA -0.201 54.641 54.840 0.003 0.000 0.871 131 L CB -0.439 41.613 42.059 -0.011 0.000 1.036 131 L HN -0.069 nan 8.230 nan 0.000 0.459 132 L N 1.976 123.174 121.223 -0.042 0.000 2.453 132 L HA 0.126 4.467 4.340 0.001 0.000 0.272 132 L C 0.261 177.227 176.870 0.159 0.000 1.182 132 L CA 0.323 55.167 54.840 0.006 0.000 0.858 132 L CB 0.653 42.423 42.059 -0.482 0.000 1.120 132 L HN 0.205 nan 8.230 nan 0.000 0.474 133 M N 1.590 121.365 119.600 0.292 0.000 2.364 133 M HA 0.484 4.965 4.480 0.001 0.000 0.334 133 M C -0.758 175.700 176.300 0.263 0.000 1.107 133 M CA -0.835 54.554 55.300 0.147 0.000 0.988 133 M CB 1.653 34.142 32.600 -0.185 0.000 1.673 133 M HN 0.329 nan 8.290 nan 0.000 0.441 134 K N 2.024 122.532 120.400 0.180 0.000 2.382 134 K HA 0.241 4.562 4.320 0.001 0.000 0.275 134 K C 0.008 176.572 176.600 -0.060 0.000 1.009 134 K CA -0.043 56.226 56.287 -0.030 0.000 0.970 134 K CB 0.907 33.329 32.500 -0.131 0.000 0.934 134 K HN 0.762 nan 8.250 nan 0.000 0.479 158 F N 1.554 121.516 119.950 0.020 0.000 2.492 158 F HA 0.351 4.879 4.527 0.002 0.000 0.327 158 F C 1.131 176.966 175.800 0.058 0.000 1.079 158 F CA -0.888 57.132 58.000 0.034 0.000 0.967 158 F CB 0.979 40.007 39.000 0.046 0.000 1.169 158 F HN 0.171 nan 8.300 nan 0.000 0.472 159 N N 2.477 121.338 118.700 0.269 0.000 2.440 159 N HA 0.007 4.748 4.740 0.001 0.000 0.265 159 N C 0.191 175.907 175.510 0.343 0.000 1.239 159 N CA 0.305 53.507 53.050 0.253 0.000 0.909 159 N CB 0.547 39.105 38.487 0.118 0.000 1.066 159 N HN 0.517 nan 8.380 nan 0.000 0.474 160 M N 2.665 122.388 119.600 0.205 0.000 2.419 160 M HA 0.034 4.515 4.480 0.001 0.000 0.252 160 M C -0.257 175.958 176.300 -0.142 0.000 1.143 160 M CA -0.047 55.278 55.300 0.041 0.000 0.985 160 M CB -0.833 31.758 32.600 -0.015 0.000 1.489 160 M HN 0.426 nan 8.290 nan 0.000 0.484 161 H N 0.692 119.699 119.070 -0.106 0.000 2.966 161 H HA 0.215 4.771 4.556 0.001 0.000 0.217 161 H C 1.322 176.168 175.328 -0.803 0.000 1.906 161 H CA 0.058 55.673 56.048 -0.721 0.000 1.351 161 H CB -0.352 29.053 29.762 -0.594 0.000 1.722 161 H HN 0.233 nan 8.280 nan 0.000 0.562 162 L N -0.299 120.621 121.223 -0.505 0.000 2.313 162 L HA -0.077 4.264 4.340 0.001 0.000 0.214 162 L C 1.535 178.270 176.870 -0.224 0.000 1.119 162 L CA 0.518 55.070 54.840 -0.480 0.000 0.809 162 L CB -0.290 41.609 42.059 -0.268 0.000 0.933 162 L HN 0.709 nan 8.230 nan 0.000 0.449 163 W N -0.733 120.599 121.300 0.053 0.000 2.825 163 W HA 0.067 4.728 4.660 0.001 0.000 0.243 163 W C 1.323 178.119 176.519 0.463 0.000 1.293 163 W CA 0.009 57.478 57.345 0.207 0.000 1.403 163 W CB -0.684 28.885 29.460 0.182 0.000 1.134 163 W HN -0.058 nan 8.180 nan 0.000 0.666 164 L N 1.456 122.688 121.223 0.015 0.000 2.628 164 L HA 0.181 4.522 4.340 0.001 0.000 0.229 164 L C 1.041 178.122 176.870 0.352 0.000 1.137 164 L CA -0.027 54.976 54.840 0.272 0.000 0.909 164 L CB -0.153 41.973 42.059 0.111 0.000 1.137 164 L HN -0.034 nan 8.230 nan 0.000 0.470 165 S N 0.096 115.906 115.700 0.183 0.000 2.420 165 S HA 0.295 4.766 4.470 0.001 0.000 0.313 165 S C -1.593 173.143 174.600 0.228 0.000 1.079 165 S CA -1.552 56.736 58.200 0.145 0.000 1.104 165 S CB 1.143 64.261 63.200 -0.137 0.000 0.969 165 S HN -0.090 nan 8.310 nan 0.000 0.471 166 P HA -0.130 nan 4.420 nan 0.000 0.216 166 P C 1.256 178.657 177.300 0.169 0.000 1.153 166 P CA 0.959 64.237 63.100 0.296 0.000 0.858 166 P CB 0.222 32.050 31.700 0.213 0.000 0.789 167 E N -0.460 119.789 120.200 0.081 0.000 2.077 167 E HA -0.134 4.217 4.350 0.001 0.000 0.193 167 E C 1.879 178.499 176.600 0.032 0.000 0.989 167 E CA 1.046 57.473 56.400 0.045 0.000 0.800 167 E CB -1.020 28.687 29.700 0.012 0.000 0.746 167 E HN 0.172 nan 8.360 nan 0.000 0.452 168 I N 0.033 120.604 120.570 0.002 0.000 2.315 168 I HA -0.232 3.939 4.170 0.001 0.000 0.248 168 I C 2.260 178.377 176.117 0.000 0.000 1.117 168 I CA 0.866 62.143 61.300 -0.039 0.000 1.404 168 I CB -0.334 37.578 38.000 -0.146 0.000 1.071 168 I HN 0.145 nan 8.210 nan 0.000 0.419 169 A N 0.919 123.775 122.820 0.059 0.000 1.933 169 A HA -0.213 4.108 4.320 0.001 0.000 0.218 169 A C 2.408 180.059 177.584 0.113 0.000 1.175 169 A CA 1.459 53.510 52.037 0.023 0.000 0.628 169 A CB -0.535 18.442 19.000 -0.037 0.000 0.814 169 A HN 0.305 nan 8.150 nan 0.000 0.444 170 R N -0.700 119.911 120.500 0.185 0.000 2.073 170 R HA -0.116 4.225 4.340 0.001 0.000 0.234 170 R C 2.522 178.874 176.300 0.088 0.000 1.134 170 R CA 1.303 57.528 56.100 0.208 0.000 0.952 170 R CB -0.485 29.899 30.300 0.140 0.000 0.850 170 R HN 0.520 nan 8.270 nan 0.000 0.433 171 A N 0.268 123.110 122.820 0.036 0.000 1.933 171 A HA -0.153 4.168 4.320 0.001 0.000 0.218 171 A C 2.167 179.740 177.584 -0.018 0.000 1.175 171 A CA 1.942 53.980 52.037 0.001 0.000 0.628 171 A CB -0.721 18.267 19.000 -0.019 0.000 0.814 171 A HN 0.295 nan 8.150 nan 0.000 0.444 172 T N 0.215 114.748 114.554 -0.036 0.000 2.737 172 T HA 0.005 4.355 4.350 0.001 0.000 0.265 172 T C 2.260 176.903 174.700 -0.095 0.000 1.038 172 T CA 1.558 63.618 62.100 -0.067 0.000 1.144 172 T CB -0.460 68.355 68.868 -0.088 0.000 0.866 172 T HN 0.596 nan 8.240 nan 0.000 0.434 173 A N 1.018 123.754 122.820 -0.140 0.000 1.902 173 A HA -0.063 4.258 4.320 0.001 0.000 0.217 173 A C 2.586 180.131 177.584 -0.064 0.000 1.181 173 A CA 1.389 53.293 52.037 -0.221 0.000 0.623 173 A CB -1.090 17.654 19.000 -0.426 0.000 0.818 173 A HN 0.346 nan 8.150 nan 0.000 0.443 174 V N -0.210 119.696 119.914 -0.013 0.000 2.332 174 V HA -0.273 3.848 4.120 0.001 0.000 0.248 174 V C 3.039 179.167 176.094 0.057 0.000 1.055 174 V CA 2.061 64.373 62.300 0.019 0.000 1.038 174 V CB -1.164 30.665 31.823 0.010 0.000 0.651 174 V HN 0.631 nan 8.190 nan 0.000 0.450 175 A N -0.376 122.455 122.820 0.018 0.000 1.898 175 A HA -0.115 4.206 4.320 0.001 0.000 0.216 175 A C 2.168 179.762 177.584 0.015 0.000 1.181 175 A CA 1.648 53.695 52.037 0.016 0.000 0.620 175 A CB -0.468 18.528 19.000 -0.007 0.000 0.819 175 A HN 0.501 nan 8.150 nan 0.000 0.442 176 I N -1.116 119.452 120.570 -0.003 0.000 2.179 176 I HA -0.268 3.903 4.170 0.001 0.000 0.242 176 I C 2.617 178.738 176.117 0.007 0.000 1.088 176 I CA 1.606 62.896 61.300 -0.016 0.000 1.357 176 I CB -0.566 37.400 38.000 -0.055 0.000 1.051 176 I HN 0.556 nan 8.210 nan 0.000 0.409 177 H N 1.370 120.407 119.070 -0.055 0.000 2.289 177 H HA -0.183 4.373 4.556 0.001 0.000 0.296 177 H C 2.143 177.458 175.328 -0.021 0.000 1.091 177 H CA 2.227 58.255 56.048 -0.035 0.000 1.274 177 H CB -0.356 29.391 29.762 -0.025 0.000 1.364 177 H HN 0.342 nan 8.280 nan 0.000 0.490 178 G N 1.302 110.138 108.800 0.060 0.000 2.418 178 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 178 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 178 G C 1.892 176.754 174.900 -0.064 0.000 1.158 178 G CA 0.583 45.686 45.100 0.004 0.000 0.771 178 G HN 0.326 nan 8.290 nan 0.000 0.545 179 K N 0.169 120.543 120.400 -0.043 0.000 2.057 179 K HA 0.072 4.393 4.320 0.001 0.000 0.207 179 K C 2.535 179.093 176.600 -0.069 0.000 1.049 179 K CA 0.621 56.882 56.287 -0.044 0.000 0.931 179 K CB -0.481 32.004 32.500 -0.025 0.000 0.714 179 K HN 0.335 nan 8.250 nan 0.000 0.440 180 L N 0.782 121.948 121.223 -0.095 0.000 2.156 180 L HA -0.117 4.224 4.340 0.001 0.000 0.208 180 L C 2.435 179.225 176.870 -0.133 0.000 1.095 180 L CA 0.433 55.212 54.840 -0.102 0.000 0.770 180 L CB -0.431 41.571 42.059 -0.094 0.000 0.914 180 L HN -0.112 nan 8.230 nan 0.000 0.439 181 V N -0.133 119.651 119.914 -0.216 0.000 2.392 181 V HA -0.251 3.869 4.120 0.001 0.000 0.249 181 V C 2.528 178.559 176.094 -0.106 0.000 1.059 181 V CA 1.650 63.830 62.300 -0.200 0.000 1.051 181 V CB -0.399 31.248 31.823 -0.293 0.000 0.658 181 V HN 0.453 nan 8.190 nan 0.000 0.455 182 E N -0.151 119.998 120.200 -0.086 0.000 2.107 182 E HA -0.107 4.244 4.350 0.001 0.000 0.191 182 E C 2.183 178.757 176.600 -0.044 0.000 0.982 182 E CA 1.030 57.399 56.400 -0.052 0.000 0.809 182 E CB -0.167 29.509 29.700 -0.039 0.000 0.756 182 E HN 0.517 nan 8.360 nan 0.000 0.459 183 L N -0.575 120.620 121.223 -0.048 0.000 2.179 183 L HA 0.039 4.380 4.340 0.001 0.000 0.208 183 L C 1.460 178.308 176.870 -0.037 0.000 1.096 183 L CA 0.718 55.535 54.840 -0.038 0.000 0.779 183 L CB 0.038 42.075 42.059 -0.037 0.000 0.922 183 L HN -0.023 nan 8.230 nan 0.000 0.443 184 M N 0.122 119.694 119.600 -0.045 0.000 2.693 184 M HA 0.210 4.691 4.480 0.001 0.000 0.224 184 M C -1.852 174.423 176.300 -0.042 0.000 1.149 184 M CA -1.145 54.132 55.300 -0.039 0.000 0.622 184 M CB 1.520 34.096 32.600 -0.039 0.000 1.443 184 M HN -0.220 nan 8.290 nan 0.000 0.431 185 P HA -0.211 nan 4.420 nan 0.000 0.222 185 P C 1.163 178.449 177.300 -0.024 0.000 1.147 185 P CA 1.247 64.327 63.100 -0.033 0.000 0.790 185 P CB -0.022 31.663 31.700 -0.024 0.000 0.780 186 Q N 0.057 119.845 119.800 -0.020 0.000 2.291 186 Q HA -0.028 4.312 4.340 0.001 0.000 0.205 186 Q C 1.117 177.110 176.000 -0.011 0.000 0.970 186 Q CA 1.409 57.204 55.803 -0.012 0.000 0.876 186 Q CB -0.995 27.737 28.738 -0.010 0.000 0.935 186 Q HN 0.138 nan 8.270 nan 0.000 0.455 187 S N 0.627 116.315 115.700 -0.019 0.000 2.572 187 S HA 0.185 4.656 4.470 0.001 0.000 0.228 187 S C 1.277 175.867 174.600 -0.016 0.000 0.963 187 S CA -0.281 57.911 58.200 -0.015 0.000 0.939 187 S CB 0.258 63.447 63.200 -0.019 0.000 0.804 187 S HN 0.383 nan 8.310 nan 0.000 0.480 188 R N 2.219 122.707 120.500 -0.021 0.000 2.096 188 R HA -0.191 4.150 4.340 0.001 0.000 0.240 188 R C 2.219 178.535 176.300 0.028 0.000 1.139 188 R CA 1.853 57.943 56.100 -0.016 0.000 0.952 188 R CB -0.509 29.786 30.300 -0.009 0.000 0.854 188 R HN 0.410 nan 8.270 nan 0.000 0.436 189 A N 0.962 123.799 122.820 0.029 0.000 1.877 189 A HA -0.214 4.107 4.320 0.001 0.000 0.216 189 A C 2.086 179.701 177.584 0.052 0.000 1.186 189 A CA 1.857 53.919 52.037 0.042 0.000 0.620 189 A CB -0.472 18.545 19.000 0.029 0.000 0.822 189 A HN 0.319 nan 8.150 nan 0.000 0.443 190 K N 0.023 120.447 120.400 0.040 0.000 2.057 190 K HA 0.000 4.321 4.320 0.001 0.000 0.207 190 K C 1.753 178.394 176.600 0.067 0.000 1.049 190 K CA 1.429 57.742 56.287 0.045 0.000 0.931 190 K CB -0.622 31.895 32.500 0.029 0.000 0.714 190 K HN 0.448 nan 8.250 nan 0.000 0.440 191 L N 0.654 121.917 121.223 0.067 0.000 2.012 191 L HA -0.230 4.111 4.340 0.001 0.000 0.210 191 L C 1.942 178.975 176.870 0.272 0.000 1.073 191 L CA 1.577 56.490 54.840 0.122 0.000 0.748 191 L CB -0.565 41.487 42.059 -0.011 0.000 0.891 191 L HN 0.234 nan 8.230 nan 0.000 0.431 192 D N 0.115 120.667 120.400 0.253 0.000 2.104 192 D HA -0.191 4.450 4.640 0.001 0.000 0.194 192 D C 2.228 178.584 176.300 0.094 0.000 0.994 192 D CA 1.644 55.767 54.000 0.205 0.000 0.830 192 D CB -0.148 40.743 40.800 0.152 0.000 0.959 192 D HN 0.340 nan 8.370 nan 0.000 0.452 193 A N 0.977 123.849 122.820 0.087 0.000 1.902 193 A HA -0.196 4.125 4.320 0.001 0.000 0.217 193 A C 2.005 179.637 177.584 0.080 0.000 1.181 193 A CA 1.430 53.507 52.037 0.067 0.000 0.623 193 A CB -0.481 18.553 19.000 0.057 0.000 0.818 193 A HN 0.113 nan 8.150 nan 0.000 0.443 194 N N -0.178 118.579 118.700 0.095 0.000 2.120 194 N HA -0.144 4.597 4.740 0.001 0.000 0.188 194 N C 1.583 177.174 175.510 0.136 0.000 1.024 194 N CA 1.533 54.648 53.050 0.109 0.000 0.852 194 N CB -0.584 37.960 38.487 0.095 0.000 1.003 194 N HN 0.435 nan 8.380 nan 0.000 0.424 195 L N 1.679 122.967 121.223 0.108 0.000 2.056 195 L HA -0.081 4.260 4.340 0.001 0.000 0.207 195 L C 2.156 179.093 176.870 0.112 0.000 1.078 195 L CA 1.755 56.645 54.840 0.084 0.000 0.749 195 L CB -0.581 41.409 42.059 -0.116 0.000 0.901 195 L HN 0.064 nan 8.230 nan 0.000 0.433 196 K N -0.693 119.742 120.400 0.058 0.000 2.032 196 K HA -0.224 4.097 4.320 0.001 0.000 0.209 196 K C 1.729 178.374 176.600 0.075 0.000 1.048 196 K CA 2.004 58.321 56.287 0.050 0.000 0.927 196 K CB -0.194 32.325 32.500 0.032 0.000 0.712 196 K HN 0.379 nan 8.250 nan 0.000 0.441 197 D N -0.039 120.420 120.400 0.098 0.000 2.117 197 D HA -0.158 4.483 4.640 0.001 0.000 0.198 197 D C 1.630 178.007 176.300 0.129 0.000 0.982 197 D CA 0.852 54.911 54.000 0.099 0.000 0.828 197 D CB -0.304 40.558 40.800 0.102 0.000 0.967 197 D HN 0.220 nan 8.370 nan 0.000 0.464 198 F N 2.116 122.095 119.950 0.048 0.000 2.095 198 F HA -0.160 4.368 4.527 0.001 0.000 0.298 198 F C 2.098 177.941 175.800 0.071 0.000 1.104 198 F CA 1.483 59.524 58.000 0.068 0.000 1.232 198 F CB -0.051 38.985 39.000 0.060 0.000 0.987 198 F HN -0.107 nan 8.300 nan 0.000 0.475 199 E N 0.339 120.534 120.200 -0.008 0.000 2.072 199 E HA -0.192 4.159 4.350 0.001 0.000 0.191 199 E C 2.416 178.950 176.600 -0.109 0.000 0.985 199 E CA 1.037 57.377 56.400 -0.100 0.000 0.801 199 E CB -0.540 29.178 29.700 0.030 0.000 0.750 199 E HN 0.511 nan 8.360 nan 0.000 0.452 200 A N 1.478 124.269 122.820 -0.048 0.000 1.877 200 A HA -0.268 4.053 4.320 0.001 0.000 0.216 200 A C 2.187 179.738 177.584 -0.055 0.000 1.186 200 A CA 1.854 53.871 52.037 -0.034 0.000 0.620 200 A CB -0.515 18.482 19.000 -0.005 0.000 0.822 200 A HN 0.123 nan 8.150 nan 0.000 0.443 201 Q N -0.689 119.069 119.800 -0.070 0.000 2.084 201 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 201 Q C 1.842 177.777 176.000 -0.108 0.000 0.978 201 Q CA 1.731 57.494 55.803 -0.067 0.000 0.844 201 Q CB -0.520 28.200 28.738 -0.030 0.000 0.898 201 Q HN 0.499 nan 8.270 nan 0.000 0.426 202 L N 0.066 121.149 121.223 -0.234 0.000 2.083 202 L HA 0.004 4.345 4.340 0.001 0.000 0.209 202 L C 2.049 178.878 176.870 -0.070 0.000 1.083 202 L CA 2.151 56.873 54.840 -0.197 0.000 0.752 202 L CB -1.141 40.675 42.059 -0.404 0.000 0.899 202 L HN 0.248 nan 8.230 nan 0.000 0.433 203 A N -1.596 121.182 122.820 -0.070 0.000 1.877 203 A HA -0.198 4.122 4.320 0.001 0.000 0.216 203 A C 2.428 180.007 177.584 -0.007 0.000 1.186 203 A CA 2.015 54.038 52.037 -0.023 0.000 0.620 203 A CB -1.004 17.981 19.000 -0.025 0.000 0.822 203 A HN 0.499 nan 8.150 nan 0.000 0.443 204 S N -0.576 115.112 115.700 -0.019 0.000 2.356 204 S HA -0.134 4.337 4.470 0.001 0.000 0.223 204 S C 2.092 176.686 174.600 -0.011 0.000 1.032 204 S CA 1.858 60.050 58.200 -0.013 0.000 1.005 204 S CB -0.524 62.666 63.200 -0.016 0.000 0.867 204 S HN 0.718 nan 8.310 nan 0.000 0.449 205 T N 2.111 116.657 114.554 -0.014 0.000 2.746 205 T HA -0.106 4.245 4.350 0.001 0.000 0.267 205 T C 1.694 176.396 174.700 0.003 0.000 1.039 205 T CA 1.286 63.376 62.100 -0.016 0.000 1.142 205 T CB -0.347 68.512 68.868 -0.015 0.000 0.866 205 T HN 0.498 nan 8.240 nan 0.000 0.444 206 E N 0.523 120.766 120.200 0.073 0.000 2.085 206 E HA -0.130 4.221 4.350 0.001 0.000 0.194 206 E C 2.468 179.149 176.600 0.135 0.000 0.994 206 E CA 1.507 58.024 56.400 0.195 0.000 0.801 206 E CB -0.258 29.554 29.700 0.187 0.000 0.743 206 E HN 0.399 nan 8.360 nan 0.000 0.453 207 T N 1.128 115.716 114.554 0.057 0.000 2.708 207 T HA -0.203 4.148 4.350 0.001 0.000 0.266 207 T C 1.870 176.562 174.700 -0.012 0.000 1.037 207 T CA 1.411 63.528 62.100 0.028 0.000 1.146 207 T CB -0.203 68.671 68.868 0.010 0.000 0.865 207 T HN 0.200 nan 8.240 nan 0.000 0.435 208 Q N 0.163 119.940 119.800 -0.038 0.000 2.050 208 Q HA -0.058 4.283 4.340 0.001 0.000 0.202 208 Q C 2.590 178.512 176.000 -0.131 0.000 0.980 208 Q CA 1.183 56.946 55.803 -0.067 0.000 0.840 208 Q CB -0.402 28.299 28.738 -0.061 0.000 0.898 208 Q HN 0.310 nan 8.270 nan 0.000 0.424 209 V N 0.558 120.338 119.914 -0.223 0.000 2.343 209 V HA -0.202 3.918 4.120 0.001 0.000 0.247 209 V C 2.222 178.003 176.094 -0.522 0.000 1.051 209 V CA 1.938 63.963 62.300 -0.460 0.000 1.036 209 V CB -1.198 30.156 31.823 -0.783 0.000 0.654 209 V HN 0.570 nan 8.190 nan 0.000 0.451 210 G N -0.012 108.599 108.800 -0.316 0.000 2.440 210 G HA2 -0.365 3.596 3.960 0.001 0.000 0.218 210 G HA3 -0.365 3.596 3.960 0.001 0.000 0.218 210 G C 1.531 176.396 174.900 -0.058 0.000 1.154 210 G CA 1.117 46.200 45.100 -0.029 0.000 0.767 210 G HN 0.534 nan 8.290 nan 0.000 0.552 211 N N 0.578 119.239 118.700 -0.064 0.000 2.142 211 N HA -0.109 4.632 4.740 0.001 0.000 0.186 211 N C 2.153 177.628 175.510 -0.060 0.000 1.023 211 N CA 1.492 54.515 53.050 -0.046 0.000 0.852 211 N CB -0.200 38.265 38.487 -0.037 0.000 0.998 211 N HN 0.521 nan 8.380 nan 0.000 0.424 212 E N 0.443 120.589 120.200 -0.091 0.000 2.085 212 E HA -0.121 4.230 4.350 0.001 0.000 0.194 212 E C 2.021 178.576 176.600 -0.074 0.000 0.994 212 E CA 0.880 57.233 56.400 -0.078 0.000 0.801 212 E CB 0.036 29.681 29.700 -0.092 0.000 0.743 212 E HN 0.407 nan 8.360 nan 0.000 0.453 213 L N -0.116 121.037 121.223 -0.116 0.000 2.446 213 L HA 0.113 4.453 4.340 0.001 0.000 0.219 213 L C 2.472 179.311 176.870 -0.051 0.000 1.116 213 L CA 0.325 55.105 54.840 -0.100 0.000 0.844 213 L CB -0.239 41.711 42.059 -0.182 0.000 0.970 213 L HN 0.176 nan 8.230 nan 0.000 0.457 214 A N 1.555 124.353 122.820 -0.037 0.000 1.892 214 A HA -0.157 4.164 4.320 0.001 0.000 0.218 214 A C -0.164 177.417 177.584 -0.005 0.000 1.188 214 A CA 1.835 53.864 52.037 -0.013 0.000 0.631 214 A CB -1.809 17.185 19.000 -0.009 0.000 0.822 214 A HN 0.294 nan 8.150 nan 0.000 0.447 215 P HA 0.009 nan 4.420 nan 0.000 0.234 215 P C 0.835 178.146 177.300 0.018 0.000 1.167 215 P CA 0.648 63.752 63.100 0.006 0.000 0.763 215 P CB -0.060 31.643 31.700 0.005 0.000 0.835 216 L N -1.745 119.488 121.223 0.017 0.000 2.585 216 L HA 0.135 4.476 4.340 0.001 0.000 0.226 216 L C 0.827 177.730 176.870 0.055 0.000 1.113 216 L CA -0.040 54.823 54.840 0.039 0.000 0.876 216 L CB -0.434 41.644 42.059 0.030 0.000 1.072 216 L HN -0.136 nan 8.230 nan 0.000 0.468 217 K N 1.266 121.686 120.400 0.033 0.000 2.451 217 K HA 0.227 4.548 4.320 0.001 0.000 0.280 217 K C 1.116 177.743 176.600 0.044 0.000 1.020 217 K CA 0.787 57.096 56.287 0.036 0.000 1.008 217 K CB 0.495 33.003 32.500 0.014 0.000 0.917 217 K HN 0.241 nan 8.250 nan 0.000 0.478 218 G N 2.478 111.309 108.800 0.051 0.000 2.234 218 G HA2 -0.271 3.690 3.960 0.001 0.000 0.235 218 G HA3 -0.271 3.690 3.960 0.001 0.000 0.235 218 G C -0.190 174.750 174.900 0.068 0.000 0.997 218 G CA -0.268 44.858 45.100 0.042 0.000 0.623 218 G HN 0.534 nan 8.290 nan 0.000 0.514 219 K N 1.346 121.813 120.400 0.112 0.000 2.339 219 K HA 0.493 4.813 4.320 0.001 0.000 0.286 219 K C 0.883 177.621 176.600 0.229 0.000 1.050 219 K CA 0.204 56.585 56.287 0.156 0.000 0.956 219 K CB 1.248 33.852 32.500 0.173 0.000 0.990 219 K HN 0.292 nan 8.250 nan 0.000 0.475 220 G N 2.353 111.258 108.800 0.174 0.000 2.448 220 G HA2 0.452 4.413 3.960 0.001 0.000 0.285 220 G HA3 0.452 4.413 3.960 0.001 0.000 0.285 220 G C -0.990 174.087 174.900 0.295 0.000 1.176 220 G CA -0.252 44.921 45.100 0.121 0.000 0.852 220 G HN 0.667 nan 8.290 nan 0.000 0.530 221 Y N -1.501 118.905 120.300 0.177 0.000 2.741 221 Y HA 0.685 5.236 4.550 0.001 0.000 0.339 221 Y C -1.818 174.267 175.900 0.308 0.000 1.226 221 Y CA -2.191 56.081 58.100 0.286 0.000 1.072 221 Y CB 1.021 39.721 38.460 0.400 0.000 1.331 221 Y HN 0.431 nan 8.280 nan 0.000 0.453 222 F N 1.903 122.111 119.950 0.428 0.000 2.508 222 F HA 0.689 5.216 4.527 0.001 0.000 0.325 222 F C 0.150 176.366 175.800 0.693 0.000 1.090 222 F CA -1.109 57.137 58.000 0.410 0.000 0.945 222 F CB 2.196 41.366 39.000 0.283 0.000 1.156 222 F HN 0.602 nan 8.300 nan 0.000 0.463 223 V N 0.931 121.276 119.914 0.718 0.000 2.834 223 V HA 0.382 4.502 4.120 0.001 0.000 0.313 223 V C 0.377 176.910 176.094 0.731 0.000 1.060 223 V CA -0.515 62.169 62.300 0.640 0.000 0.989 223 V CB 1.500 33.563 31.823 0.399 0.000 1.041 223 V HN 0.840 nan 8.190 nan 0.000 0.459 224 F N 2.088 122.292 119.950 0.423 0.000 2.098 224 F HA 0.112 4.640 4.527 0.001 0.000 0.294 224 F C 1.158 177.195 175.800 0.395 0.000 1.107 224 F CA 1.793 59.973 58.000 0.299 0.000 1.234 224 F CB -0.109 38.958 39.000 0.112 0.000 1.002 224 F HN 0.920 nan 8.300 nan 0.000 0.472 225 H N -1.065 118.049 119.070 0.074 0.000 2.834 225 H HA 0.244 4.801 4.556 0.001 0.000 0.369 225 H C -1.127 174.187 175.328 -0.023 0.000 1.174 225 H CA -0.837 55.133 56.048 -0.131 0.000 1.165 225 H CB 0.987 30.554 29.762 -0.325 0.000 1.820 225 H HN -0.044 nan 8.280 nan 0.000 0.558 226 D N 1.624 121.807 120.400 -0.361 0.000 2.600 226 D HA 0.275 4.916 4.640 0.001 0.000 0.226 226 D C 0.433 176.295 176.300 -0.729 0.000 1.119 226 D CA 0.267 53.965 54.000 -0.504 0.000 1.051 226 D CB -0.531 39.776 40.800 -0.823 0.000 1.106 226 D HN 0.603 nan 8.370 nan 0.000 0.491 227 A N 2.102 124.305 122.820 -1.028 0.000 2.382 227 A HA 0.090 4.410 4.320 0.001 0.000 0.228 227 A C 0.533 177.504 177.584 -1.022 0.000 1.217 227 A CA -0.096 50.995 52.037 -1.576 0.000 0.923 227 A CB 0.001 17.985 19.000 -1.692 0.000 0.979 227 A HN 0.433 nan 8.150 nan 0.000 0.515 228 Y N -0.950 119.222 120.300 -0.214 0.000 2.481 228 Y HA 0.268 4.819 4.550 0.001 0.000 0.247 228 Y C 2.237 178.193 175.900 0.094 0.000 1.151 228 Y CA -0.282 57.826 58.100 0.013 0.000 1.238 228 Y CB -0.216 38.328 38.460 0.141 0.000 1.179 228 Y HN 0.251 nan 8.280 nan 0.000 0.524 229 G N 0.262 109.097 108.800 0.059 0.000 2.469 229 G HA2 -0.335 3.626 3.960 0.001 0.000 0.219 229 G HA3 -0.335 3.626 3.960 0.001 0.000 0.219 229 G C 1.216 176.086 174.900 -0.049 0.000 1.150 229 G CA 1.355 46.434 45.100 -0.035 0.000 0.763 229 G HN 0.399 nan 8.290 nan 0.000 0.561 230 Y N -0.811 119.525 120.300 0.059 0.000 2.200 230 Y HA 0.046 4.596 4.550 0.001 0.000 0.290 230 Y C 2.373 178.327 175.900 0.090 0.000 1.137 230 Y CA 1.131 59.261 58.100 0.050 0.000 1.163 230 Y CB -0.501 37.980 38.460 0.035 0.000 0.988 230 Y HN 0.231 nan 8.280 nan 0.000 0.518 231 F N 0.979 121.050 119.950 0.201 0.000 2.113 231 F HA -0.149 4.378 4.527 0.001 0.000 0.297 231 F C 2.081 177.982 175.800 0.169 0.000 1.103 231 F CA 1.662 59.796 58.000 0.223 0.000 1.248 231 F CB -0.265 38.905 39.000 0.284 0.000 0.999 231 F HN 0.003 nan 8.300 nan 0.000 0.475 232 E N 0.154 120.540 120.200 0.310 0.000 2.077 232 E HA -0.280 4.071 4.350 0.001 0.000 0.193 232 E C 2.124 178.713 176.600 -0.019 0.000 0.989 232 E CA 1.519 57.992 56.400 0.121 0.000 0.800 232 E CB -0.242 29.558 29.700 0.165 0.000 0.746 232 E HN 0.370 nan 8.360 nan 0.000 0.452 233 K N 1.112 121.487 120.400 -0.042 0.000 2.057 233 K HA -0.254 4.067 4.320 0.001 0.000 0.207 233 K C 2.301 178.793 176.600 -0.180 0.000 1.049 233 K CA 1.591 57.819 56.287 -0.099 0.000 0.931 233 K CB 0.019 32.456 32.500 -0.104 0.000 0.714 233 K HN 0.014 nan 8.250 nan 0.000 0.440 234 Q N -0.685 118.936 119.800 -0.299 0.000 2.084 234 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 234 Q C 0.971 176.564 176.000 -0.677 0.000 0.978 234 Q CA 1.683 57.140 55.803 -0.577 0.000 0.844 234 Q CB 0.040 28.228 28.738 -0.917 0.000 0.898 234 Q HN 0.324 nan 8.270 nan 0.000 0.426 235 F N -1.028 118.754 119.950 -0.280 0.000 2.695 235 F HA 0.382 4.910 4.527 0.001 0.000 0.303 235 F C 1.302 176.982 175.800 -0.200 0.000 1.091 235 F CA 0.398 58.221 58.000 -0.295 0.000 1.300 235 F CB 0.864 39.560 39.000 -0.507 0.000 1.071 235 F HN 0.227 nan 8.300 nan 0.000 0.578 236 G N 1.083 109.855 108.800 -0.047 0.000 2.147 236 G HA2 -0.290 3.671 3.960 0.001 0.000 0.244 236 G HA3 -0.290 3.671 3.960 0.001 0.000 0.244 236 G C 0.240 175.132 174.900 -0.013 0.000 1.005 236 G CA -0.196 44.884 45.100 -0.033 0.000 0.713 236 G HN 0.274 nan 8.290 nan 0.000 0.515 237 L N 0.697 121.912 121.223 -0.014 0.000 2.467 237 L HA 0.490 4.831 4.340 0.001 0.000 0.270 237 L C 1.332 178.230 176.870 0.047 0.000 1.205 237 L CA 0.762 55.621 54.840 0.033 0.000 0.828 237 L CB 0.884 42.935 42.059 -0.013 0.000 1.101 237 L HN 0.374 nan 8.230 nan 0.000 0.479 238 T N -0.761 113.840 114.554 0.078 0.000 3.390 238 T HA 0.358 4.709 4.350 0.001 0.000 0.351 238 T C -2.370 172.153 174.700 -0.294 0.000 1.759 238 T CA -1.711 60.355 62.100 -0.058 0.000 1.561 238 T CB 0.304 69.158 68.868 -0.024 0.000 1.011 238 T HN 0.266 nan 8.240 nan 0.000 0.689 239 P HA 0.236 nan 4.420 nan 0.000 0.271 239 P C 0.820 177.755 177.300 -0.607 0.000 1.218 239 P CA -0.580 61.901 63.100 -1.032 0.000 0.780 239 P CB 1.527 32.836 31.700 -0.653 0.000 0.901 240 L N 0.820 121.650 121.223 -0.656 0.000 2.270 240 L HA 0.217 4.558 4.340 0.001 0.000 0.210 240 L C 1.452 177.795 176.870 -0.878 0.000 1.104 240 L CA 1.177 55.686 54.840 -0.551 0.000 0.804 240 L CB -0.449 41.435 42.059 -0.292 0.000 0.937 240 L HN 0.675 nan 8.230 nan 0.000 0.450 241 G N -1.541 106.474 108.800 -1.308 0.000 2.323 241 G HA2 0.200 4.161 3.960 0.001 0.000 0.291 241 G HA3 0.200 4.161 3.960 0.001 0.000 0.291 241 G C -1.720 172.628 174.900 -0.920 0.000 1.278 241 G CA -0.727 43.632 45.100 -1.236 0.000 0.860 241 G HN 0.152 nan 8.290 nan 0.000 0.504 242 H N -1.298 117.644 119.070 -0.214 0.000 2.768 242 H HA 0.585 5.142 4.556 0.001 0.000 0.371 242 H C 0.130 175.678 175.328 0.366 0.000 1.151 242 H CA -0.910 55.257 56.048 0.199 0.000 1.165 242 H CB 1.648 31.465 29.762 0.092 0.000 1.722 242 H HN 0.240 nan 8.280 nan 0.000 0.543 243 F N 1.539 121.704 119.950 0.357 0.000 2.186 243 F HA -0.099 4.429 4.527 0.001 0.000 0.299 243 F C 1.511 177.327 175.800 0.027 0.000 1.090 243 F CA 1.778 59.879 58.000 0.169 0.000 1.307 243 F CB 0.263 39.363 39.000 0.166 0.000 1.019 243 F HN 0.696 nan 8.300 nan 0.000 0.489 244 T N -4.722 109.910 114.554 0.130 0.000 2.883 244 T HA 0.507 4.858 4.350 0.001 0.000 0.301 244 T C 0.381 175.072 174.700 -0.016 0.000 1.158 244 T CA -0.688 61.394 62.100 -0.029 0.000 1.007 244 T CB 1.701 70.353 68.868 -0.360 0.000 1.186 244 T HN -0.260 nan 8.240 nan 0.000 0.499 245 V N 0.734 120.612 119.914 -0.059 0.000 2.341 245 V HA 0.192 4.313 4.120 0.001 0.000 0.240 245 V C 1.163 177.150 176.094 -0.178 0.000 1.035 245 V CA 0.953 63.154 62.300 -0.164 0.000 1.033 245 V CB -0.544 31.223 31.823 -0.093 0.000 0.678 245 V HN 0.957 nan 8.190 nan 0.000 0.464 246 N N 1.526 120.099 118.700 -0.212 0.000 2.426 246 N HA 0.192 4.933 4.740 0.001 0.000 0.257 246 N C -1.956 173.319 175.510 -0.392 0.000 1.002 246 N CA -2.258 50.576 53.050 -0.360 0.000 0.942 246 N CB 1.908 40.283 38.487 -0.188 0.000 1.112 246 N HN 0.086 nan 8.380 nan 0.000 0.499 247 P HA -0.005 nan 4.420 nan 0.000 0.242 247 P C 0.247 177.304 177.300 -0.404 0.000 1.197 247 P CA 0.655 63.314 63.100 -0.735 0.000 0.765 247 P CB 0.583 31.512 31.700 -1.285 0.000 0.936 248 E N -0.053 120.055 120.200 -0.155 0.000 2.427 248 E HA 0.067 4.418 4.350 0.001 0.000 0.196 248 E C 0.912 177.526 176.600 0.023 0.000 1.028 248 E CA 0.243 56.667 56.400 0.040 0.000 0.864 248 E CB -0.057 29.703 29.700 0.101 0.000 0.813 248 E HN 0.438 nan 8.360 nan 0.000 0.514 249 I N 2.654 123.203 120.570 -0.036 0.000 2.321 249 I HA 0.053 4.224 4.170 0.001 0.000 0.291 249 I C 0.403 176.524 176.117 0.007 0.000 0.998 249 I CA -0.665 60.632 61.300 -0.005 0.000 1.227 249 I CB 1.043 39.034 38.000 -0.016 0.000 1.368 249 I HN -0.311 nan 8.210 nan 0.000 0.466 250 Q N 7.790 127.618 119.800 0.047 0.000 2.300 250 Q HA 0.089 4.430 4.340 0.001 0.000 0.280 250 Q C -1.318 174.720 176.000 0.062 0.000 1.033 250 Q CA -1.177 54.672 55.803 0.076 0.000 0.903 250 Q CB 0.613 29.399 28.738 0.081 0.000 1.195 250 Q HN 0.452 nan 8.270 nan 0.000 0.386 251 P HA -0.060 nan 4.420 nan 0.000 0.221 251 P C 0.202 177.525 177.300 0.037 0.000 1.150 251 P CA 1.145 64.286 63.100 0.068 0.000 0.800 251 P CB 0.341 32.118 31.700 0.128 0.000 0.787 252 G N -0.510 108.319 108.800 0.050 0.000 2.705 252 G HA2 0.011 3.972 3.960 0.001 0.000 0.686 252 G HA3 0.011 3.972 3.960 0.001 0.000 0.686 252 G C 0.811 175.714 174.900 0.006 0.000 1.285 252 G CA -0.315 44.800 45.100 0.026 0.000 0.800 252 G HN 0.299 nan 8.290 nan 0.000 0.611 253 A N 0.461 123.289 122.820 0.014 0.000 1.933 253 A HA -0.028 4.293 4.320 0.001 0.000 0.218 253 A C 2.297 179.840 177.584 -0.069 0.000 1.175 253 A CA 2.468 54.518 52.037 0.021 0.000 0.628 253 A CB -0.382 18.657 19.000 0.065 0.000 0.814 253 A HN 1.172 nan 8.150 nan 0.000 0.444 254 Q N -0.624 119.102 119.800 -0.123 0.000 2.020 254 Q HA -0.261 4.080 4.340 0.001 0.000 0.202 254 Q C 2.289 177.946 176.000 -0.572 0.000 0.982 254 Q CA 1.963 57.548 55.803 -0.363 0.000 0.838 254 Q CB -0.166 28.483 28.738 -0.148 0.000 0.899 254 Q HN 0.484 nan 8.270 nan 0.000 0.423 255 R N 0.453 120.785 120.500 -0.280 0.000 2.103 255 R HA -0.132 4.209 4.340 0.001 0.000 0.242 255 R C 2.097 178.228 176.300 -0.283 0.000 1.142 255 R CA 1.691 57.646 56.100 -0.241 0.000 0.960 255 R CB -0.698 29.526 30.300 -0.125 0.000 0.858 255 R HN 0.423 nan 8.270 nan 0.000 0.439 256 L N -0.389 120.711 121.223 -0.206 0.000 2.056 256 L HA -0.161 4.180 4.340 0.001 0.000 0.207 256 L C 2.463 179.248 176.870 -0.142 0.000 1.078 256 L CA 1.812 56.568 54.840 -0.140 0.000 0.749 256 L CB -0.823 41.246 42.059 0.017 0.000 0.901 256 L HN 0.482 nan 8.230 nan 0.000 0.433 257 H N -1.014 118.017 119.070 -0.066 0.000 2.462 257 H HA -0.073 4.484 4.556 0.001 0.000 0.292 257 H C 1.790 177.057 175.328 -0.101 0.000 1.049 257 H CA 1.063 57.070 56.048 -0.069 0.000 1.334 257 H CB -0.448 29.290 29.762 -0.039 0.000 1.404 257 H HN 0.342 nan 8.280 nan 0.000 0.544 258 E N 0.462 120.519 120.200 -0.238 0.000 2.107 258 E HA -0.036 4.314 4.350 0.001 0.000 0.191 258 E C 2.011 178.490 176.600 -0.202 0.000 0.982 258 E CA 1.033 57.352 56.400 -0.136 0.000 0.809 258 E CB -0.001 29.580 29.700 -0.200 0.000 0.756 258 E HN 0.516 nan 8.360 nan 0.000 0.459 259 I N 0.841 121.198 120.570 -0.354 0.000 2.226 259 I HA -0.277 3.894 4.170 0.001 0.000 0.245 259 I C 2.711 178.541 176.117 -0.478 0.000 1.100 259 I CA 1.001 61.916 61.300 -0.643 0.000 1.374 259 I CB -0.193 37.183 38.000 -1.040 0.000 1.057 259 I HN 0.031 nan 8.210 nan 0.000 0.413 260 R N 0.492 120.828 120.500 -0.273 0.000 2.081 260 R HA -0.173 4.167 4.340 0.001 0.000 0.235 260 R C 2.275 178.518 176.300 -0.094 0.000 1.131 260 R CA 2.139 58.150 56.100 -0.147 0.000 0.960 260 R CB -0.343 29.924 30.300 -0.054 0.000 0.856 260 R HN 0.259 nan 8.270 nan 0.000 0.436 261 T N 0.757 115.275 114.554 -0.061 0.000 2.720 261 T HA -0.245 4.106 4.350 0.001 0.000 0.268 261 T C 1.703 176.383 174.700 -0.034 0.000 1.037 261 T CA 1.769 63.853 62.100 -0.027 0.000 1.144 261 T CB -0.206 68.666 68.868 0.006 0.000 0.864 261 T HN 0.422 nan 8.240 nan 0.000 0.444 262 Q N 0.245 120.008 119.800 -0.061 0.000 2.050 262 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 262 Q C 2.325 178.334 176.000 0.015 0.000 0.980 262 Q CA 1.162 56.959 55.803 -0.011 0.000 0.840 262 Q CB -0.298 28.456 28.738 0.027 0.000 0.898 262 Q HN 0.487 nan 8.270 nan 0.000 0.424 263 L N -0.196 121.004 121.223 -0.039 0.000 2.043 263 L HA -0.232 4.109 4.340 0.001 0.000 0.212 263 L C 2.395 179.280 176.870 0.024 0.000 1.075 263 L CA 1.082 55.932 54.840 0.016 0.000 0.752 263 L CB -0.460 41.577 42.059 -0.036 0.000 0.891 263 L HN 0.171 nan 8.230 nan 0.000 0.432 264 V N -0.536 119.378 119.914 0.001 0.000 2.323 264 V HA -0.221 3.900 4.120 0.001 0.000 0.244 264 V C 2.305 178.406 176.094 0.013 0.000 1.041 264 V CA 1.720 64.024 62.300 0.007 0.000 1.025 264 V CB -0.445 31.377 31.823 -0.002 0.000 0.656 264 V HN 0.436 nan 8.190 nan 0.000 0.451 265 E N -0.152 120.053 120.200 0.010 0.000 2.152 265 E HA -0.185 4.166 4.350 0.001 0.000 0.192 265 E C 2.019 178.630 176.600 0.018 0.000 0.983 265 E CA 0.893 57.300 56.400 0.011 0.000 0.818 265 E CB -0.058 29.647 29.700 0.007 0.000 0.758 265 E HN 0.650 nan 8.360 nan 0.000 0.467 266 Q N 0.217 120.034 119.800 0.028 0.000 2.320 266 Q HA 0.060 4.401 4.340 0.001 0.000 0.201 266 Q C -0.456 175.569 176.000 0.042 0.000 0.910 266 Q CA -0.054 55.770 55.803 0.034 0.000 0.946 266 Q CB 0.519 29.282 28.738 0.041 0.000 1.062 266 Q HN 0.001 nan 8.270 nan 0.000 0.503 267 K N 0.023 120.448 120.400 0.041 0.000 3.244 267 K HA -0.171 4.150 4.320 0.001 0.000 0.270 267 K C -0.547 176.091 176.600 0.064 0.000 1.016 267 K CA 0.617 56.930 56.287 0.043 0.000 0.754 267 K CB -1.809 30.712 32.500 0.034 0.000 1.326 267 K HN 0.357 nan 8.250 nan 0.000 0.465 268 A N 0.137 123.008 122.820 0.084 0.000 2.366 268 A HA 0.356 4.677 4.320 0.001 0.000 0.249 268 A C 1.456 179.108 177.584 0.113 0.000 1.084 268 A CA 0.366 52.478 52.037 0.125 0.000 0.794 268 A CB 0.446 19.552 19.000 0.177 0.000 1.034 268 A HN 0.327 nan 8.150 nan 0.000 0.491 269 T N -0.278 114.362 114.554 0.143 0.000 3.021 269 T HA 0.133 4.484 4.350 0.001 0.000 0.245 269 T C 0.259 174.994 174.700 0.058 0.000 1.028 269 T CA 0.829 62.989 62.100 0.099 0.000 1.139 269 T CB -0.132 68.805 68.868 0.115 0.000 0.884 269 T HN 0.686 nan 8.240 nan 0.000 0.457 270 c N 1.609 120.263 118.600 0.090 0.000 2.994 270 c HA 0.839 5.410 4.570 0.001 0.000 0.304 270 c C -0.652 173.443 174.090 0.009 0.000 1.273 270 c CA -1.240 55.030 56.329 -0.099 0.000 1.537 270 c CB 1.718 43.973 42.510 -0.426 0.000 2.001 270 c HN 0.411 nan 8.230 nan 0.000 0.471 271 V N -0.368 119.469 119.914 -0.128 0.000 2.823 271 V HA 0.817 4.938 4.120 0.001 0.000 0.312 271 V C -1.275 174.693 176.094 -0.209 0.000 1.072 271 V CA -0.604 61.753 62.300 0.095 0.000 0.937 271 V CB 1.701 33.687 31.823 0.272 0.000 1.013 271 V HN 0.691 nan 8.190 nan 0.000 0.430 272 F N 1.950 122.021 119.950 0.202 0.000 2.493 272 F HA 0.870 5.398 4.527 0.001 0.000 0.329 272 F C 0.734 176.560 175.800 0.044 0.000 1.126 272 F CA -0.172 57.862 58.000 0.057 0.000 0.937 272 F CB 1.957 40.927 39.000 -0.050 0.000 1.146 272 F HN 0.943 nan 8.300 nan 0.000 0.442 273 A N 2.739 125.640 122.820 0.135 0.000 2.249 273 A HA 0.762 5.083 4.320 0.001 0.000 0.281 273 A C -0.591 177.081 177.584 0.147 0.000 1.127 273 A CA -0.425 51.627 52.037 0.024 0.000 0.833 273 A CB 0.547 19.507 19.000 -0.067 0.000 1.140 273 A HN 0.795 nan 8.150 nan 0.000 0.502 274 E N -0.733 119.545 120.200 0.129 0.000 2.331 274 E HA 0.331 4.681 4.350 0.001 0.000 0.275 274 E C -2.245 174.453 176.600 0.163 0.000 0.895 274 E CA -1.718 54.834 56.400 0.254 0.000 0.753 274 E CB 2.171 32.185 29.700 0.523 0.000 1.216 274 E HN 0.348 nan 8.360 nan 0.000 0.434 275 P HA -0.137 nan 4.420 nan 0.000 0.223 275 P C 0.688 177.972 177.300 -0.026 0.000 1.151 275 P CA 1.047 64.174 63.100 0.046 0.000 0.787 275 P CB 0.388 32.118 31.700 0.049 0.000 0.788 276 Q N -1.413 118.361 119.800 -0.043 0.000 2.435 276 Q HA 0.100 4.441 4.340 0.001 0.000 0.207 276 Q C 0.009 175.529 176.000 -0.799 0.000 0.956 276 Q CA 0.773 56.351 55.803 -0.374 0.000 0.917 276 Q CB -0.330 28.163 28.738 -0.409 0.000 0.997 276 Q HN 0.279 nan 8.270 nan 0.000 0.497 277 F N 0.041 119.991 119.950 0.001 0.000 2.556 277 F HA 0.424 4.952 4.527 0.001 0.000 0.314 277 F C 0.066 175.762 175.800 -0.173 0.000 1.106 277 F CA -1.461 56.490 58.000 -0.082 0.000 0.911 277 F CB 1.161 40.083 39.000 -0.131 0.000 1.190 277 F HN -0.355 nan 8.300 nan 0.000 0.448 278 R N 3.101 123.614 120.500 0.022 0.000 2.502 278 R HA 0.084 4.425 4.340 0.001 0.000 0.292 278 R C -1.714 174.505 176.300 -0.134 0.000 0.998 278 R CA -1.158 54.916 56.100 -0.042 0.000 1.056 278 R CB -0.066 30.229 30.300 -0.009 0.000 0.939 278 R HN 0.364 nan 8.270 nan 0.000 0.411 279 P HA 0.047 nan 4.420 nan 0.000 0.249 279 P C 0.746 177.956 177.300 -0.150 0.000 1.229 279 P CA 0.358 63.344 63.100 -0.191 0.000 0.788 279 P CB 0.277 31.903 31.700 -0.124 0.000 1.072 280 A N 0.838 123.603 122.820 -0.091 0.000 1.903 280 A HA -0.208 4.112 4.320 0.001 0.000 0.219 280 A C 2.367 179.931 177.584 -0.034 0.000 1.191 280 A CA 2.202 54.212 52.037 -0.045 0.000 0.638 280 A CB -1.666 17.325 19.000 -0.016 0.000 0.823 280 A HN 0.160 nan 8.150 nan 0.000 0.451 281 V N -0.402 119.485 119.914 -0.044 0.000 2.407 281 V HA -0.200 3.920 4.120 0.001 0.000 0.248 281 V C 2.431 178.530 176.094 0.008 0.000 1.055 281 V CA 2.413 64.729 62.300 0.026 0.000 1.049 281 V CB -0.353 31.529 31.823 0.097 0.000 0.662 281 V HN 0.352 nan 8.190 nan 0.000 0.455 282 V N -0.039 119.750 119.914 -0.208 0.000 2.307 282 V HA -0.221 3.900 4.120 0.001 0.000 0.245 282 V C 2.404 178.483 176.094 -0.025 0.000 1.045 282 V CA 2.306 64.435 62.300 -0.285 0.000 1.024 282 V CB -0.751 30.801 31.823 -0.451 0.000 0.651 282 V HN 0.627 nan 8.190 nan 0.000 0.449 283 E N 0.910 121.084 120.200 -0.044 0.000 2.118 283 E HA -0.216 4.135 4.350 0.001 0.000 0.195 283 E C 2.340 178.959 176.600 0.031 0.000 0.992 283 E CA 1.702 58.099 56.400 -0.006 0.000 0.804 283 E CB -0.272 29.415 29.700 -0.021 0.000 0.741 283 E HN 0.755 nan 8.360 nan 0.000 0.458 284 S N 0.215 115.943 115.700 0.047 0.000 2.402 284 S HA -0.107 4.364 4.470 0.001 0.000 0.229 284 S C 2.135 176.784 174.600 0.083 0.000 1.021 284 S CA 0.902 59.139 58.200 0.062 0.000 0.974 284 S CB -0.269 62.973 63.200 0.069 0.000 0.800 284 S HN 0.063 nan 8.310 nan 0.000 0.484 285 V N 1.987 121.982 119.914 0.135 0.000 2.488 285 V HA 0.080 4.201 4.120 0.001 0.000 0.246 285 V C 3.053 179.195 176.094 0.080 0.000 1.046 285 V CA 1.325 63.701 62.300 0.127 0.000 1.053 285 V CB -1.135 30.830 31.823 0.238 0.000 0.679 285 V HN 0.652 nan 8.190 nan 0.000 0.458 286 A N -0.358 122.515 122.820 0.088 0.000 1.969 286 A HA -0.084 4.237 4.320 0.001 0.000 0.218 286 A C 1.498 179.099 177.584 0.029 0.000 1.169 286 A CA 0.538 52.605 52.037 0.051 0.000 0.635 286 A CB -0.340 18.684 19.000 0.039 0.000 0.810 286 A HN 0.480 nan 8.150 nan 0.000 0.445 287 R N -1.025 119.492 120.500 0.029 0.000 2.538 287 R HA 0.285 4.626 4.340 0.001 0.000 0.282 287 R C 1.296 177.605 176.300 0.015 0.000 1.009 287 R CA 0.844 56.955 56.100 0.019 0.000 1.063 287 R CB -0.038 30.274 30.300 0.020 0.000 0.945 287 R HN 0.700 nan 8.270 nan 0.000 0.414 288 G N 1.518 110.324 108.800 0.010 0.000 2.241 288 G HA2 -0.315 3.646 3.960 0.001 0.000 0.244 288 G HA3 -0.315 3.646 3.960 0.001 0.000 0.244 288 G C 0.320 175.223 174.900 0.005 0.000 0.998 288 G CA 0.401 45.505 45.100 0.006 0.000 0.621 288 G HN 0.741 nan 8.290 nan 0.000 0.519 289 T N -1.765 112.794 114.554 0.007 0.000 2.937 289 T HA 0.675 5.026 4.350 0.001 0.000 0.283 289 T C 1.450 176.154 174.700 0.007 0.000 1.012 289 T CA 0.855 62.959 62.100 0.007 0.000 0.997 289 T CB 1.639 70.513 68.868 0.009 0.000 1.136 289 T HN 1.172 nan 8.240 nan 0.000 0.551 290 S N -0.177 115.528 115.700 0.009 0.000 2.575 290 S HA 0.178 4.649 4.470 0.001 0.000 0.215 290 S C 0.926 175.530 174.600 0.008 0.000 0.966 290 S CA -0.084 58.121 58.200 0.008 0.000 0.911 290 S CB -1.169 62.037 63.200 0.009 0.000 0.780 290 S HN 1.123 nan 8.310 nan 0.000 0.514 291 V N 0.689 120.610 119.914 0.012 0.000 2.843 291 V HA 0.432 4.553 4.120 0.001 0.000 0.305 291 V C 0.114 176.200 176.094 -0.013 0.000 1.065 291 V CA -0.895 61.411 62.300 0.011 0.000 1.116 291 V CB 0.168 32.009 31.823 0.030 0.000 0.968 291 V HN 0.403 nan 8.190 nan 0.000 0.487 292 R N 4.227 124.704 120.500 -0.038 0.000 2.532 292 R HA 0.587 4.927 4.340 0.001 0.000 0.272 292 R C -0.344 175.876 176.300 -0.132 0.000 1.032 292 R CA -0.831 55.226 56.100 -0.072 0.000 1.089 292 R CB 1.286 31.541 30.300 -0.076 0.000 1.098 292 R HN 0.708 nan 8.270 nan 0.000 0.526 293 M N 1.338 120.862 119.600 -0.127 0.000 2.205 293 M HA 0.356 4.837 4.480 0.001 0.000 0.344 293 M C -0.048 176.137 176.300 -0.191 0.000 1.085 293 M CA -0.239 54.967 55.300 -0.157 0.000 1.001 293 M CB 1.950 34.501 32.600 -0.082 0.000 1.626 293 M HN 0.863 nan 8.290 nan 0.000 0.442 294 G N 2.064 110.683 108.800 -0.302 0.000 3.140 294 G HA2 0.797 4.758 3.960 0.001 0.000 0.271 294 G HA3 0.797 4.758 3.960 0.001 0.000 0.271 294 G C -1.402 173.552 174.900 0.089 0.000 1.370 294 G CA -0.301 44.725 45.100 -0.124 0.000 1.014 294 G HN 0.534 nan 8.290 nan 0.000 0.541 295 T N 0.363 115.048 114.554 0.218 0.000 2.921 295 T HA 0.546 4.897 4.350 0.001 0.000 0.297 295 T C -0.734 174.013 174.700 0.079 0.000 1.013 295 T CA -0.228 61.971 62.100 0.165 0.000 0.990 295 T CB 1.361 70.275 68.868 0.076 0.000 1.023 295 T HN 0.356 nan 8.240 nan 0.000 0.447 296 L N 2.526 123.739 121.223 -0.018 0.000 2.346 296 L HA 0.609 4.950 4.340 0.001 0.000 0.276 296 L C -0.581 176.340 176.870 0.085 0.000 1.006 296 L CA -0.944 53.767 54.840 -0.214 0.000 0.817 296 L CB 1.714 43.366 42.059 -0.678 0.000 1.272 296 L HN 0.535 nan 8.230 nan 0.000 0.421 297 D N 4.409 124.886 120.400 0.129 0.000 2.461 297 D HA 0.268 4.909 4.640 0.001 0.000 0.240 297 D C -1.830 174.722 176.300 0.419 0.000 1.094 297 D CA -1.918 52.242 54.000 0.266 0.000 0.868 297 D CB 1.881 42.809 40.800 0.212 0.000 1.062 297 D HN 0.190 nan 8.370 nan 0.000 0.530 298 P HA 0.047 nan 4.420 nan 0.000 0.245 298 P C 0.857 178.561 177.300 0.673 0.000 1.212 298 P CA 0.266 63.723 63.100 0.594 0.000 0.774 298 P CB 0.502 32.415 31.700 0.356 0.000 0.999 299 L N -1.771 119.677 121.223 0.375 0.000 2.858 299 L HA 0.388 4.729 4.340 0.001 0.000 0.251 299 L C 1.157 177.990 176.870 -0.062 0.000 1.149 299 L CA 0.182 55.039 54.840 0.027 0.000 0.955 299 L CB -0.413 41.624 42.059 -0.037 0.000 1.289 299 L HN -0.023 nan 8.230 nan 0.000 0.542 300 G N 1.528 110.466 108.800 0.229 0.000 2.356 300 G HA2 -0.376 3.585 3.960 0.001 0.000 0.296 300 G HA3 -0.376 3.585 3.960 0.001 0.000 0.296 300 G C 1.103 176.158 174.900 0.259 0.000 1.022 300 G CA 0.784 46.096 45.100 0.353 0.000 0.961 300 G HN 0.468 nan 8.290 nan 0.000 0.510 301 T N -1.385 113.257 114.554 0.147 0.000 2.737 301 T HA -0.268 4.083 4.350 0.001 0.000 0.269 301 T C 2.157 176.918 174.700 0.101 0.000 1.040 301 T CA 1.862 64.011 62.100 0.082 0.000 1.142 301 T CB -0.333 68.562 68.868 0.045 0.000 0.861 301 T HN 0.794 nan 8.240 nan 0.000 0.456 302 N N 1.335 120.101 118.700 0.111 0.000 2.463 302 N HA 0.049 4.790 4.740 0.001 0.000 0.181 302 N C 0.523 176.082 175.510 0.082 0.000 1.078 302 N CA 0.065 53.163 53.050 0.079 0.000 0.902 302 N CB -0.336 38.188 38.487 0.062 0.000 0.970 302 N HN 0.464 nan 8.380 nan 0.000 0.451 303 I N 1.617 122.262 120.570 0.124 0.000 2.395 303 I HA 0.085 4.256 4.170 0.001 0.000 0.289 303 I C 0.429 176.611 176.117 0.108 0.000 1.023 303 I CA -0.460 60.862 61.300 0.038 0.000 1.350 303 I CB 0.889 38.801 38.000 -0.145 0.000 1.409 303 I HN -0.195 nan 8.210 nan 0.000 0.507 304 K N 6.318 126.742 120.400 0.040 0.000 2.185 304 K HA 0.421 4.742 4.320 0.001 0.000 0.271 304 K C -0.499 176.167 176.600 0.111 0.000 1.013 304 K CA -0.691 55.648 56.287 0.088 0.000 0.943 304 K CB 0.898 33.424 32.500 0.043 0.000 0.998 304 K HN 0.437 nan 8.250 nan 0.000 0.468 305 L N 1.417 122.764 121.223 0.205 0.000 2.529 305 L HA 0.107 4.448 4.340 0.001 0.000 0.287 305 L C 0.894 177.830 176.870 0.110 0.000 1.241 305 L CA 0.583 55.557 54.840 0.223 0.000 0.857 305 L CB 0.041 42.197 42.059 0.161 0.000 1.113 305 L HN 0.923 nan 8.230 nan 0.000 0.504 306 G N 1.338 110.205 108.800 0.112 0.000 2.321 306 G HA2 0.033 3.994 3.960 0.001 0.000 0.298 306 G HA3 0.033 3.994 3.960 0.001 0.000 0.298 306 G C -0.231 174.724 174.900 0.092 0.000 1.385 306 G CA -0.354 44.790 45.100 0.075 0.000 0.856 306 G HN 0.538 nan 8.290 nan 0.000 0.584 307 K N -1.024 119.426 120.400 0.083 0.000 2.074 307 K HA -0.131 4.189 4.320 0.001 0.000 0.209 307 K C 2.163 178.854 176.600 0.152 0.000 1.048 307 K CA 2.459 58.813 56.287 0.111 0.000 0.926 307 K CB -0.230 32.324 32.500 0.089 0.000 0.713 307 K HN 0.630 nan 8.250 nan 0.000 0.444 308 T N -1.952 112.665 114.554 0.106 0.000 3.145 308 T HA 0.080 4.431 4.350 0.001 0.000 0.255 308 T C 1.467 176.207 174.700 0.067 0.000 1.039 308 T CA 0.313 62.477 62.100 0.107 0.000 0.928 308 T CB 0.387 69.291 68.868 0.059 0.000 1.029 308 T HN 0.217 nan 8.240 nan 0.000 0.554 309 S N 0.586 116.303 115.700 0.029 0.000 2.382 309 S HA -0.196 4.274 4.470 0.001 0.000 0.228 309 S C 1.735 176.213 174.600 -0.203 0.000 1.027 309 S CA 0.616 58.685 58.200 -0.219 0.000 0.991 309 S CB -0.980 62.013 63.200 -0.344 0.000 0.823 309 S HN 0.564 nan 8.310 nan 0.000 0.469 310 Y N 2.399 122.759 120.300 0.100 0.000 2.163 310 Y HA -0.017 4.534 4.550 0.001 0.000 0.288 310 Y C 2.723 178.804 175.900 0.302 0.000 1.136 310 Y CA 1.299 59.616 58.100 0.361 0.000 1.147 310 Y CB -0.772 38.034 38.460 0.577 0.000 0.987 310 Y HN 0.284 nan 8.280 nan 0.000 0.509 311 S N -0.018 115.778 115.700 0.161 0.000 2.370 311 S HA -0.250 4.220 4.470 0.001 0.000 0.226 311 S C 1.958 176.529 174.600 -0.048 0.000 1.033 311 S CA 1.483 59.690 58.200 0.011 0.000 1.011 311 S CB -0.398 62.824 63.200 0.037 0.000 0.852 311 S HN 0.607 nan 8.310 nan 0.000 0.457 312 E N -0.158 120.018 120.200 -0.041 0.000 2.097 312 E HA -0.213 4.138 4.350 0.001 0.000 0.196 312 E C 1.825 178.399 176.600 -0.043 0.000 1.000 312 E CA 1.269 57.630 56.400 -0.064 0.000 0.804 312 E CB -0.185 29.452 29.700 -0.105 0.000 0.740 312 E HN 0.526 nan 8.360 nan 0.000 0.454 313 F N 1.209 121.023 119.950 -0.227 0.000 2.075 313 F HA -0.158 4.370 4.527 0.001 0.000 0.297 313 F C 1.842 177.583 175.800 -0.098 0.000 1.113 313 F CA 1.413 59.337 58.000 -0.127 0.000 1.218 313 F CB -0.474 38.526 39.000 -0.001 0.000 0.984 313 F HN -0.009 nan 8.300 nan 0.000 0.472 314 L N -0.530 120.438 121.223 -0.426 0.000 2.083 314 L HA -0.222 4.118 4.340 0.001 0.000 0.209 314 L C 2.542 179.292 176.870 -0.201 0.000 1.083 314 L CA 1.475 56.081 54.840 -0.390 0.000 0.752 314 L CB -1.043 40.917 42.059 -0.164 0.000 0.899 314 L HN 0.124 nan 8.230 nan 0.000 0.433 315 S N -0.713 114.900 115.700 -0.144 0.000 2.382 315 S HA -0.265 4.206 4.470 0.001 0.000 0.228 315 S C 1.905 176.450 174.600 -0.092 0.000 1.027 315 S CA 1.405 59.545 58.200 -0.099 0.000 0.991 315 S CB -0.185 62.971 63.200 -0.073 0.000 0.823 315 S HN 0.444 nan 8.310 nan 0.000 0.469 316 Q N 0.393 120.132 119.800 -0.101 0.000 2.079 316 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 316 Q C 2.196 178.124 176.000 -0.119 0.000 0.974 316 Q CA 1.090 56.851 55.803 -0.070 0.000 0.840 316 Q CB -0.229 28.506 28.738 -0.006 0.000 0.898 316 Q HN 0.403 nan 8.270 nan 0.000 0.430 317 L N 0.770 121.843 121.223 -0.251 0.000 2.042 317 L HA -0.128 4.213 4.340 0.001 0.000 0.210 317 L C 2.271 179.057 176.870 -0.141 0.000 1.076 317 L CA 2.215 56.847 54.840 -0.346 0.000 0.749 317 L CB -0.879 40.742 42.059 -0.729 0.000 0.893 317 L HN 0.301 nan 8.230 nan 0.000 0.432 318 A N -0.543 122.272 122.820 -0.008 0.000 1.908 318 A HA -0.245 4.076 4.320 0.001 0.000 0.218 318 A C 2.100 179.721 177.584 0.062 0.000 1.181 318 A CA 1.987 54.101 52.037 0.129 0.000 0.627 318 A CB -0.809 18.201 19.000 0.015 0.000 0.818 318 A HN 0.598 nan 8.150 nan 0.000 0.445 319 N N -0.187 118.511 118.700 -0.004 0.000 2.166 319 N HA -0.151 4.590 4.740 0.001 0.000 0.186 319 N C 1.908 177.421 175.510 0.005 0.000 1.019 319 N CA 1.540 54.588 53.050 -0.002 0.000 0.856 319 N CB -0.442 38.035 38.487 -0.017 0.000 0.993 319 N HN 0.686 nan 8.380 nan 0.000 0.426 320 Q N -0.556 119.218 119.800 -0.044 0.000 2.050 320 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 320 Q C 1.730 177.701 176.000 -0.049 0.000 0.980 320 Q CA 1.214 56.971 55.803 -0.076 0.000 0.840 320 Q CB -0.244 28.378 28.738 -0.194 0.000 0.898 320 Q HN 0.490 nan 8.270 nan 0.000 0.424 321 Y N 0.305 120.508 120.300 -0.161 0.000 2.128 321 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 321 Y C 2.492 178.408 175.900 0.027 0.000 1.154 321 Y CA 1.121 59.119 58.100 -0.170 0.000 1.149 321 Y CB -0.251 38.062 38.460 -0.245 0.000 0.976 321 Y HN 0.174 nan 8.280 nan 0.000 0.505 322 A N -1.223 121.695 122.820 0.164 0.000 1.930 322 A HA -0.198 4.123 4.320 0.001 0.000 0.217 322 A C 2.374 180.008 177.584 0.083 0.000 1.175 322 A CA 1.649 53.745 52.037 0.098 0.000 0.627 322 A CB -1.119 17.911 19.000 0.050 0.000 0.815 322 A HN 0.406 nan 8.150 nan 0.000 0.443 323 S N -1.345 114.402 115.700 0.077 0.000 2.387 323 S HA -0.229 4.242 4.470 0.001 0.000 0.230 323 S C 2.012 176.642 174.600 0.050 0.000 1.035 323 S CA 1.828 60.060 58.200 0.053 0.000 1.014 323 S CB -0.786 62.441 63.200 0.044 0.000 0.836 323 S HN 0.718 nan 8.310 nan 0.000 0.466 324 c N 0.208 118.859 118.600 0.084 0.000 2.538 324 c HA 0.374 4.944 4.570 0.001 0.000 0.281 324 c C 2.449 176.554 174.090 0.025 0.000 1.320 324 c CA 0.200 56.534 56.329 0.008 0.000 1.714 324 c CB -1.441 40.989 42.510 -0.132 0.000 2.095 324 c HN 0.668 nan 8.230 nan 0.000 0.497 325 L N 1.669 122.954 121.223 0.103 0.000 2.217 325 L HA -0.005 4.335 4.340 0.001 0.000 0.211 325 L C 1.399 178.309 176.870 0.067 0.000 1.107 325 L CA 0.726 55.625 54.840 0.098 0.000 0.783 325 L CB -0.551 41.592 42.059 0.140 0.000 0.919 325 L HN 0.472 nan 8.230 nan 0.000 0.442 326 K N 0.756 121.189 120.400 0.055 0.000 2.319 326 K HA 0.327 4.648 4.320 0.001 0.000 0.265 326 K C 0.228 176.845 176.600 0.028 0.000 1.000 326 K CA -0.023 56.287 56.287 0.038 0.000 0.943 326 K CB 0.668 33.186 32.500 0.029 0.000 0.950 326 K HN -0.038 nan 8.250 nan 0.000 0.485 327 G N 0.000 108.815 108.800 0.024 0.000 5.446 327 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 327 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 327 G CA 0.000 45.111 45.100 0.019 0.000 0.502 327 G HN 0.000 nan 8.290 nan 0.000 0.925