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 2fjv_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 0.000 174.734 174.700 0.056 0.000 1.109 24 T CA 0.000 62.102 62.100 0.004 0.000 1.349 24 T CB 0.000 68.831 68.868 -0.062 0.000 0.612 25 W N 0.800 122.204 121.300 0.173 0.000 2.331 25 W HA 0.079 4.739 4.660 0.000 0.000 0.291 25 W C 2.077 178.906 176.519 0.517 0.000 1.214 25 W CA 0.771 58.358 57.345 0.403 0.000 1.228 25 W CB -0.305 29.394 29.460 0.398 0.000 1.135 25 W HN 0.418 nan 8.180 nan 0.000 0.537 26 L N 0.819 122.254 121.223 0.353 0.000 2.017 26 L HA -0.214 4.126 4.340 0.001 0.000 0.208 26 L C 2.639 179.683 176.870 0.291 0.000 1.073 26 L CA 2.629 57.553 54.840 0.139 0.000 0.745 26 L CB -1.213 40.781 42.059 -0.108 0.000 0.894 26 L HN 0.003 nan 8.230 nan 0.000 0.432 27 S N -2.012 113.777 115.700 0.148 0.000 2.414 27 S HA -0.120 4.351 4.470 0.001 0.000 0.227 27 S C 1.612 176.202 174.600 -0.017 0.000 1.022 27 S CA 0.973 59.212 58.200 0.066 0.000 0.958 27 S CB -0.712 62.490 63.200 0.004 0.000 0.797 27 S HN 0.483 nan 8.310 nan 0.000 0.493 28 D N 0.715 121.039 120.400 -0.128 0.000 2.264 28 D HA 0.105 4.745 4.640 0.001 0.000 0.208 28 D C -0.425 175.354 176.300 -0.867 0.000 0.966 28 D CA 0.855 54.508 54.000 -0.578 0.000 0.864 28 D CB -0.098 40.154 40.800 -0.914 0.000 0.933 28 D HN 0.534 nan 8.370 nan 0.000 0.499 29 F N -1.233 118.854 119.950 0.228 0.000 2.646 29 F HA 0.317 4.844 4.527 0.000 0.000 0.336 29 F C -1.950 173.960 175.800 0.184 0.000 1.437 29 F CA -1.958 56.129 58.000 0.144 0.000 1.142 29 F CB 1.636 40.670 39.000 0.057 0.000 1.530 29 F HN -0.193 nan 8.300 nan 0.000 0.591 30 P HA -0.226 nan 4.420 nan 0.000 0.215 30 P C 1.741 179.159 177.300 0.197 0.000 1.153 30 P CA 1.391 64.637 63.100 0.242 0.000 0.853 30 P CB 0.286 32.066 31.700 0.134 0.000 0.788 31 Q N -0.670 119.208 119.800 0.130 0.000 2.230 31 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 31 Q C 1.886 177.901 176.000 0.025 0.000 0.963 31 Q CA 1.287 57.138 55.803 0.079 0.000 0.866 31 Q CB -0.443 28.334 28.738 0.064 0.000 0.931 31 Q HN 0.111 nan 8.270 nan 0.000 0.452 32 A N -0.155 122.622 122.820 -0.071 0.000 1.970 32 A HA -0.025 4.296 4.320 0.001 0.000 0.216 32 A C -0.042 177.361 177.584 -0.302 0.000 1.170 32 A CA 0.046 51.912 52.037 -0.285 0.000 0.645 32 A CB -0.309 18.354 19.000 -0.561 0.000 0.816 32 A HN 0.423 nan 8.150 nan 0.000 0.447 33 W N -1.142 120.227 121.300 0.115 0.000 2.315 33 W HA 0.520 5.180 4.660 0.001 0.000 0.316 33 W C 1.294 177.856 176.519 0.072 0.000 1.211 33 W CA -0.398 57.000 57.345 0.089 0.000 1.201 33 W CB 1.075 30.597 29.460 0.103 0.000 1.184 33 W HN 0.201 nan 8.180 nan 0.000 0.544 34 A N 2.021 125.028 122.820 0.313 0.000 2.019 34 A HA -0.202 4.119 4.320 0.001 0.000 0.219 34 A C 1.665 179.352 177.584 0.171 0.000 1.164 34 A CA 1.523 53.674 52.037 0.190 0.000 0.644 34 A CB -0.298 18.790 19.000 0.147 0.000 0.805 34 A HN 0.754 nan 8.150 nan 0.000 0.449 35 E N -0.757 119.562 120.200 0.198 0.000 2.347 35 E HA -0.052 4.298 4.350 0.001 0.000 0.196 35 E C 1.630 178.311 176.600 0.135 0.000 1.008 35 E CA 1.464 57.943 56.400 0.132 0.000 0.852 35 E CB -0.009 29.741 29.700 0.083 0.000 0.783 35 E HN 0.800 nan 8.360 nan 0.000 0.505 36 T N -5.371 109.298 114.554 0.192 0.000 3.041 36 T HA 0.228 4.578 4.350 0.001 0.000 0.276 36 T C 1.478 176.264 174.700 0.144 0.000 0.948 36 T CA 0.077 62.276 62.100 0.164 0.000 0.885 36 T CB 0.776 69.763 68.868 0.200 0.000 1.175 36 T HN 0.098 nan 8.240 nan 0.000 0.529 37 G N 0.653 109.540 108.800 0.145 0.000 3.324 37 G HA2 0.554 4.514 3.960 0.001 0.000 0.251 37 G HA3 0.554 4.514 3.960 0.001 0.000 0.251 37 G C 0.854 175.801 174.900 0.078 0.000 1.072 37 G CA 0.026 45.188 45.100 0.104 0.000 0.787 37 G HN 0.984 nan 8.290 nan 0.000 0.537 38 G N -0.025 108.823 108.800 0.080 0.000 2.829 38 G HA2 0.024 3.984 3.960 0.001 0.000 0.628 38 G HA3 0.024 3.984 3.960 0.001 0.000 0.628 38 G C -0.001 174.940 174.900 0.069 0.000 1.412 38 G CA -0.146 44.993 45.100 0.065 0.000 0.864 38 G HN 0.783 nan 8.290 nan 0.000 0.544 39 M N 1.082 120.721 119.600 0.065 0.000 2.252 39 M HA 0.522 5.003 4.480 0.001 0.000 0.329 39 M C 1.227 177.564 176.300 0.063 0.000 1.101 39 M CA 0.965 56.312 55.300 0.077 0.000 1.117 39 M CB 0.165 32.811 32.600 0.077 0.000 1.563 39 M HN 1.639 nan 8.290 nan 0.000 0.445 40 G N 3.913 112.757 108.800 0.075 0.000 2.580 40 G HA2 0.590 4.550 3.960 0.001 0.000 0.278 40 G HA3 0.590 4.550 3.960 0.001 0.000 0.278 40 G C -1.572 173.339 174.900 0.018 0.000 1.212 40 G CA -0.752 44.370 45.100 0.037 0.000 0.939 40 G HN 0.957 nan 8.290 nan 0.000 0.513 41 L N -0.131 121.056 121.223 -0.060 0.000 2.949 41 L HA 0.499 4.839 4.340 0.001 0.000 0.258 41 L C -0.092 176.673 176.870 -0.176 0.000 0.941 41 L CA -0.868 53.935 54.840 -0.061 0.000 1.053 41 L CB 1.181 43.224 42.059 -0.028 0.000 1.550 41 L HN 0.729 nan 8.230 nan 0.000 0.493 42 A N 4.114 126.798 122.820 -0.226 0.000 2.785 42 A HA 0.349 4.670 4.320 0.001 0.000 0.294 42 A C 1.241 178.742 177.584 -0.139 0.000 1.597 42 A CA 0.254 52.087 52.037 -0.340 0.000 1.283 42 A CB -0.070 18.768 19.000 -0.269 0.000 1.088 42 A HN 1.023 nan 8.150 nan 0.000 0.568 43 V N 1.005 120.846 119.914 -0.120 0.000 2.594 43 V HA -0.177 3.943 4.120 0.001 0.000 0.253 43 V C 1.815 177.895 176.094 -0.023 0.000 1.069 43 V CA 1.662 63.931 62.300 -0.052 0.000 1.082 43 V CB -0.752 31.047 31.823 -0.040 0.000 0.680 43 V HN 0.760 nan 8.190 nan 0.000 0.469 44 R N -0.193 120.294 120.500 -0.022 0.000 2.276 44 R HA 0.224 4.564 4.340 0.001 0.000 0.196 44 R C 0.530 176.842 176.300 0.021 0.000 0.961 44 R CA 0.125 56.230 56.100 0.009 0.000 1.024 44 R CB -0.196 30.120 30.300 0.026 0.000 0.940 44 R HN 0.554 nan 8.270 nan 0.000 0.480 45 Q N 0.720 120.531 119.800 0.018 0.000 2.274 45 Q HA 0.378 4.718 4.340 0.001 0.000 0.256 45 Q C -0.473 175.552 176.000 0.041 0.000 0.927 45 Q CA -0.312 55.512 55.803 0.035 0.000 0.939 45 Q CB 1.821 30.587 28.738 0.046 0.000 1.201 45 Q HN 0.074 nan 8.270 nan 0.000 0.426 46 A N 5.050 127.898 122.820 0.047 0.000 2.462 46 A HA 0.392 4.712 4.320 0.001 0.000 0.243 46 A C -1.989 175.643 177.584 0.081 0.000 1.076 46 A CA -0.987 51.086 52.037 0.061 0.000 0.773 46 A CB -0.396 18.638 19.000 0.057 0.000 1.010 46 A HN 0.440 nan 8.150 nan 0.000 0.493 47 P HA 0.090 nan 4.420 nan 0.000 0.262 47 P C -0.686 176.704 177.300 0.151 0.000 1.182 47 P CA 0.432 63.610 63.100 0.130 0.000 0.761 47 P CB 0.224 32.011 31.700 0.145 0.000 0.795 48 L N 4.280 125.582 121.223 0.132 0.000 2.380 48 L HA 0.273 4.613 4.340 0.001 0.000 0.273 48 L C 0.608 177.554 176.870 0.127 0.000 1.138 48 L CA -0.061 54.848 54.840 0.116 0.000 0.832 48 L CB 0.099 42.226 42.059 0.112 0.000 1.124 48 L HN 0.274 nan 8.230 nan 0.000 0.454 49 I N 4.396 125.008 120.570 0.069 0.000 2.339 49 I HA 0.258 4.429 4.170 0.001 0.000 0.290 49 I C -0.289 175.855 176.117 0.045 0.000 0.994 49 I CA -0.579 60.737 61.300 0.027 0.000 1.191 49 I CB 1.846 39.790 38.000 -0.092 0.000 1.343 49 I HN 0.364 nan 8.210 nan 0.000 0.458 50 I N 8.283 128.879 120.570 0.043 0.000 2.287 50 I HA 0.302 4.472 4.170 0.001 0.000 0.290 50 I C -2.125 174.002 176.117 0.016 0.000 1.069 50 I CA -2.364 58.970 61.300 0.057 0.000 1.237 50 I CB 0.116 38.122 38.000 0.010 0.000 1.418 50 I HN 0.200 nan 8.210 nan 0.000 0.481 51 P HA 0.284 nan 4.420 nan 0.000 0.271 51 P C -0.251 177.073 177.300 0.039 0.000 1.220 51 P CA -0.160 62.959 63.100 0.032 0.000 0.768 51 P CB 0.753 32.476 31.700 0.037 0.000 0.848 52 L N 2.534 123.777 121.223 0.035 0.000 2.399 52 L HA 0.373 4.714 4.340 0.001 0.000 0.265 52 L C 1.006 177.915 176.870 0.066 0.000 1.089 52 L CA -1.004 53.870 54.840 0.056 0.000 0.802 52 L CB 0.617 42.730 42.059 0.089 0.000 1.180 52 L HN 0.288 nan 8.230 nan 0.000 0.454 53 K N 0.370 120.816 120.400 0.077 0.000 2.336 53 K HA 0.084 4.405 4.320 0.001 0.000 0.262 53 K C 0.975 177.612 176.600 0.062 0.000 0.992 53 K CA 0.218 56.544 56.287 0.065 0.000 0.927 53 K CB 0.683 33.223 32.500 0.068 0.000 0.956 53 K HN 0.737 nan 8.250 nan 0.000 0.495 54 A N 1.266 124.114 122.820 0.047 0.000 1.978 54 A HA -0.159 4.161 4.320 0.001 0.000 0.220 54 A C 1.839 179.447 177.584 0.040 0.000 1.170 54 A CA 2.235 54.296 52.037 0.040 0.000 0.636 54 A CB -0.719 18.299 19.000 0.030 0.000 0.810 54 A HN 0.862 nan 8.150 nan 0.000 0.448 55 T N -3.421 111.159 114.554 0.042 0.000 3.069 55 T HA 0.282 4.632 4.350 0.001 0.000 0.252 55 T C 0.554 175.279 174.700 0.043 0.000 1.053 55 T CA 0.364 62.485 62.100 0.035 0.000 0.964 55 T CB -0.175 68.710 68.868 0.028 0.000 1.005 55 T HN 0.120 nan 8.240 nan 0.000 0.532 56 S N 1.997 117.739 115.700 0.070 0.000 2.549 56 S HA 0.418 4.889 4.470 0.001 0.000 0.283 56 S C 0.114 174.756 174.600 0.069 0.000 1.320 56 S CA -0.158 58.102 58.200 0.100 0.000 1.058 56 S CB 0.902 64.212 63.200 0.183 0.000 0.882 56 S HN 0.480 nan 8.310 nan 0.000 0.498 57 T N 3.650 118.197 114.554 -0.011 0.000 2.893 57 T HA 0.502 4.852 4.350 0.001 0.000 0.293 57 T C -2.692 171.738 174.700 -0.450 0.000 1.027 57 T CA -1.716 60.299 62.100 -0.142 0.000 0.988 57 T CB 1.211 70.007 68.868 -0.120 0.000 1.043 57 T HN 0.211 nan 8.240 nan 0.000 0.461 58 P HA 0.187 nan 4.420 nan 0.000 0.265 58 P C -1.268 175.439 177.300 -0.989 0.000 1.187 58 P CA -0.263 61.714 63.100 -1.873 0.000 0.766 58 P CB 0.470 31.186 31.700 -1.641 0.000 0.820 59 V N 2.389 121.806 119.914 -0.829 0.000 2.540 59 V HA 0.526 4.647 4.120 0.001 0.000 0.302 59 V C -0.627 175.402 176.094 -0.108 0.000 1.035 59 V CA -0.348 61.794 62.300 -0.263 0.000 0.873 59 V CB 1.894 33.686 31.823 -0.051 0.000 0.992 59 V HN 0.497 nan 8.190 nan 0.000 0.428 60 S N 7.517 123.176 115.700 -0.069 0.000 2.601 60 S HA 0.594 5.064 4.470 0.001 0.000 0.312 60 S C -0.613 174.006 174.600 0.032 0.000 1.107 60 S CA -0.598 57.602 58.200 0.000 0.000 1.129 60 S CB 0.089 63.271 63.200 -0.029 0.000 0.982 60 S HN 0.637 nan 8.310 nan 0.000 0.469 61 I N 4.800 125.413 120.570 0.071 0.000 2.365 61 I HA 0.329 4.500 4.170 0.001 0.000 0.291 61 I C 0.547 176.702 176.117 0.063 0.000 1.004 61 I CA -0.890 60.456 61.300 0.077 0.000 1.311 61 I CB 0.946 39.010 38.000 0.107 0.000 1.401 61 I HN 0.311 nan 8.210 nan 0.000 0.491 62 K N 4.482 124.920 120.400 0.062 0.000 2.382 62 K HA 0.043 4.364 4.320 0.001 0.000 0.275 62 K C -0.161 176.442 176.600 0.005 0.000 1.009 62 K CA -0.184 56.131 56.287 0.047 0.000 0.970 62 K CB 0.672 33.209 32.500 0.062 0.000 0.934 62 K HN 0.427 nan 8.250 nan 0.000 0.479 63 Q N 3.088 122.868 119.800 -0.034 0.000 2.293 63 Q HA 0.057 4.398 4.340 0.001 0.000 0.263 63 Q C -1.172 174.788 176.000 -0.066 0.000 1.002 63 Q CA 0.061 55.772 55.803 -0.154 0.000 0.910 63 Q CB 0.156 28.860 28.738 -0.057 0.000 1.185 63 Q HN 0.239 nan 8.270 nan 0.000 0.401 64 Y N 3.782 124.124 120.300 0.070 0.000 2.497 64 Y HA 0.310 4.861 4.550 0.001 0.000 0.334 64 Y C -1.801 174.126 175.900 0.045 0.000 1.199 64 Y CA -2.897 55.234 58.100 0.053 0.000 1.425 64 Y CB -0.649 37.844 38.460 0.055 0.000 1.291 64 Y HN 0.590 nan 8.280 nan 0.000 0.562 65 P HA 0.006 nan 4.420 nan 0.000 0.261 65 P C -0.456 176.908 177.300 0.107 0.000 1.183 65 P CA 0.143 63.298 63.100 0.092 0.000 0.761 65 P CB 0.413 32.153 31.700 0.066 0.000 0.785 66 M N 3.166 122.803 119.600 0.062 0.000 2.300 66 M HA 0.295 4.776 4.480 0.001 0.000 0.348 66 M C 0.232 176.551 176.300 0.032 0.000 1.151 66 M CA -0.440 54.904 55.300 0.073 0.000 1.046 66 M CB 1.031 33.669 32.600 0.064 0.000 1.647 66 M HN 0.384 nan 8.290 nan 0.000 0.451 67 S N 2.820 118.549 115.700 0.048 0.000 2.584 67 S HA 0.029 4.499 4.470 0.001 0.000 0.270 67 S C 0.712 175.305 174.600 -0.013 0.000 1.346 67 S CA -0.280 57.932 58.200 0.020 0.000 1.018 67 S CB 1.117 64.338 63.200 0.035 0.000 0.899 67 S HN 0.955 nan 8.310 nan 0.000 0.542 68 Q N 0.470 120.255 119.800 -0.025 0.000 2.124 68 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 68 Q C 2.033 177.993 176.000 -0.066 0.000 0.977 68 Q CA 1.876 57.653 55.803 -0.042 0.000 0.850 68 Q CB -0.271 28.447 28.738 -0.033 0.000 0.901 68 Q HN 0.952 nan 8.270 nan 0.000 0.429 69 E N -0.362 119.793 120.200 -0.076 0.000 2.058 69 E HA -0.231 4.119 4.350 0.001 0.000 0.194 69 E C 1.798 178.180 176.600 -0.363 0.000 0.997 69 E CA 1.164 57.472 56.400 -0.153 0.000 0.801 69 E CB -0.184 29.463 29.700 -0.088 0.000 0.746 69 E HN 0.487 nan 8.360 nan 0.000 0.450 70 A N 1.136 123.792 122.820 -0.273 0.000 1.930 70 A HA -0.159 4.161 4.320 0.001 0.000 0.217 70 A C 2.191 179.695 177.584 -0.134 0.000 1.175 70 A CA 1.501 53.338 52.037 -0.333 0.000 0.627 70 A CB -0.488 18.587 19.000 0.125 0.000 0.815 70 A HN 0.206 nan 8.150 nan 0.000 0.443 71 R N -1.148 119.337 120.500 -0.024 0.000 2.092 71 R HA -0.059 4.281 4.340 0.001 0.000 0.231 71 R C 1.739 178.118 176.300 0.131 0.000 1.119 71 R CA 1.162 57.318 56.100 0.092 0.000 0.970 71 R CB -0.299 29.978 30.300 -0.040 0.000 0.864 71 R HN 0.377 nan 8.270 nan 0.000 0.440 72 L N -0.330 120.889 121.223 -0.007 0.000 2.156 72 L HA 0.063 4.403 4.340 0.001 0.000 0.208 72 L C 2.172 179.039 176.870 -0.004 0.000 1.095 72 L CA 1.972 56.814 54.840 0.004 0.000 0.770 72 L CB -1.036 40.997 42.059 -0.043 0.000 0.914 72 L HN 0.364 nan 8.230 nan 0.000 0.439 73 G N -0.859 107.860 108.800 -0.136 0.000 2.394 73 G HA2 -0.170 3.791 3.960 0.001 0.000 0.215 73 G HA3 -0.170 3.791 3.960 0.001 0.000 0.215 73 G C 1.680 176.723 174.900 0.239 0.000 1.165 73 G CA 0.618 45.692 45.100 -0.043 0.000 0.784 73 G HN 0.366 nan 8.290 nan 0.000 0.535 74 I N 0.351 121.081 120.570 0.265 0.000 2.353 74 I HA -0.076 4.094 4.170 0.001 0.000 0.248 74 I C 2.599 178.859 176.117 0.238 0.000 1.119 74 I CA 0.935 62.444 61.300 0.347 0.000 1.417 74 I CB -0.172 38.029 38.000 0.334 0.000 1.078 74 I HN 0.139 nan 8.210 nan 0.000 0.421 75 K N 1.441 121.994 120.400 0.255 0.000 2.049 75 K HA -0.242 4.079 4.320 0.001 0.000 0.219 75 K C -0.538 176.074 176.600 0.020 0.000 1.056 75 K CA 2.468 58.868 56.287 0.188 0.000 0.946 75 K CB -1.063 31.591 32.500 0.256 0.000 0.723 75 K HN 0.160 nan 8.250 nan 0.000 0.453 76 P HA -0.144 nan 4.420 nan 0.000 0.216 76 P C 0.494 177.692 177.300 -0.170 0.000 1.153 76 P CA 1.660 64.684 63.100 -0.128 0.000 0.858 76 P CB -0.072 31.500 31.700 -0.213 0.000 0.789 77 H N -1.321 117.741 119.070 -0.014 0.000 2.321 77 H HA -0.067 4.490 4.556 0.001 0.000 0.300 77 H C 1.933 177.210 175.328 -0.085 0.000 1.087 77 H CA 0.940 56.980 56.048 -0.014 0.000 1.319 77 H CB -0.722 29.054 29.762 0.023 0.000 1.379 77 H HN 0.015 nan 8.280 nan 0.000 0.501 78 I N 0.728 121.245 120.570 -0.088 0.000 2.208 78 I HA -0.241 3.929 4.170 0.001 0.000 0.245 78 I C 2.357 178.344 176.117 -0.217 0.000 1.097 78 I CA 1.355 62.480 61.300 -0.292 0.000 1.363 78 I CB -0.858 36.682 38.000 -0.767 0.000 1.051 78 I HN 0.323 nan 8.210 nan 0.000 0.413 79 Q N 1.130 120.840 119.800 -0.150 0.000 2.079 79 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 79 Q C 2.387 178.344 176.000 -0.071 0.000 0.974 79 Q CA 1.557 57.304 55.803 -0.094 0.000 0.840 79 Q CB -0.302 28.407 28.738 -0.049 0.000 0.898 79 Q HN 0.271 nan 8.270 nan 0.000 0.430 80 R N -0.513 119.955 120.500 -0.054 0.000 2.083 80 R HA -0.112 4.229 4.340 0.001 0.000 0.237 80 R C 2.203 178.485 176.300 -0.030 0.000 1.137 80 R CA 1.585 57.669 56.100 -0.026 0.000 0.951 80 R CB -0.348 29.952 30.300 -0.001 0.000 0.851 80 R HN 0.360 nan 8.270 nan 0.000 0.434 81 L N 0.518 121.716 121.223 -0.042 0.000 2.141 81 L HA -0.175 4.166 4.340 0.001 0.000 0.209 81 L C 2.401 179.194 176.870 -0.128 0.000 1.094 81 L CA 0.900 55.691 54.840 -0.082 0.000 0.763 81 L CB -0.263 41.737 42.059 -0.098 0.000 0.908 81 L HN 0.261 nan 8.230 nan 0.000 0.437 82 L N -0.597 120.545 121.223 -0.136 0.000 2.056 82 L HA -0.203 4.137 4.340 0.001 0.000 0.207 82 L C 2.212 179.029 176.870 -0.088 0.000 1.078 82 L CA 1.021 55.782 54.840 -0.133 0.000 0.749 82 L CB -0.518 41.463 42.059 -0.130 0.000 0.901 82 L HN 0.268 nan 8.230 nan 0.000 0.433 83 D N -0.201 120.160 120.400 -0.065 0.000 2.144 83 D HA -0.202 4.438 4.640 0.001 0.000 0.199 83 D C 2.112 178.389 176.300 -0.038 0.000 0.984 83 D CA 1.159 55.134 54.000 -0.043 0.000 0.834 83 D CB -0.115 40.668 40.800 -0.029 0.000 0.955 83 D HN 0.412 nan 8.370 nan 0.000 0.465 84 Q N -0.630 119.145 119.800 -0.042 0.000 2.472 84 Q HA 0.162 4.502 4.340 0.001 0.000 0.208 84 Q C 1.221 177.192 176.000 -0.048 0.000 0.958 84 Q CA 0.557 56.340 55.803 -0.033 0.000 0.932 84 Q CB 0.431 29.156 28.738 -0.022 0.000 1.007 84 Q HN 0.327 nan 8.270 nan 0.000 0.508 85 G N 0.832 109.591 108.800 -0.068 0.000 2.162 85 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 85 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 85 G C 0.737 175.582 174.900 -0.091 0.000 0.976 85 G CA 0.481 45.537 45.100 -0.073 0.000 0.655 85 G HN 0.426 nan 8.290 nan 0.000 0.533 86 I N -0.343 120.155 120.570 -0.119 0.000 2.546 86 I HA 0.164 4.334 4.170 0.001 0.000 0.255 86 I C 1.292 177.301 176.117 -0.181 0.000 1.163 86 I CA 0.896 62.105 61.300 -0.152 0.000 1.457 86 I CB -0.043 37.794 38.000 -0.273 0.000 1.092 86 I HN 0.131 nan 8.210 nan 0.000 0.434 87 L N 1.312 122.382 121.223 -0.255 0.000 2.346 87 L HA 0.536 4.877 4.340 0.001 0.000 0.276 87 L C -0.728 175.985 176.870 -0.262 0.000 1.006 87 L CA -0.750 53.861 54.840 -0.381 0.000 0.817 87 L CB 2.281 44.044 42.059 -0.493 0.000 1.272 87 L HN -0.169 nan 8.230 nan 0.000 0.421 88 V N 0.922 120.681 119.914 -0.258 0.000 3.007 88 V HA 0.682 4.802 4.120 0.001 0.000 0.311 88 V C -2.794 173.183 176.094 -0.196 0.000 1.120 88 V CA -2.458 59.733 62.300 -0.182 0.000 0.980 88 V CB 1.839 33.588 31.823 -0.124 0.000 1.033 88 V HN 0.474 nan 8.190 nan 0.000 0.429 89 P HA 0.566 nan 4.420 nan 0.000 0.272 89 P C -0.459 176.772 177.300 -0.115 0.000 1.230 89 P CA -0.019 63.001 63.100 -0.132 0.000 0.788 89 P CB 0.552 32.201 31.700 -0.084 0.000 0.949 90 C N -0.635 118.601 119.300 -0.107 0.000 3.231 90 C HA 0.494 4.954 4.460 0.001 0.000 0.343 90 C C -1.999 172.959 174.990 -0.055 0.000 1.349 90 C CA -0.638 58.336 59.018 -0.073 0.000 1.209 90 C CB 0.856 28.551 27.740 -0.075 0.000 1.475 90 C HN 0.537 nan 8.230 nan 0.000 0.460 91 Q N 1.501 121.285 119.800 -0.026 0.000 2.309 91 Q HA 0.676 5.016 4.340 0.001 0.000 0.270 91 Q C -0.881 175.128 176.000 0.015 0.000 1.023 91 Q CA 0.078 55.874 55.803 -0.010 0.000 0.758 91 Q CB 2.037 30.770 28.738 -0.009 0.000 1.247 91 Q HN 0.896 nan 8.270 nan 0.000 0.455 92 S N 1.987 117.707 115.700 0.034 0.000 2.549 92 S HA 0.547 5.018 4.470 0.001 0.000 0.280 92 S C -2.165 172.486 174.600 0.086 0.000 1.109 92 S CA -1.504 56.751 58.200 0.091 0.000 0.905 92 S CB 1.304 64.586 63.200 0.136 0.000 1.081 92 S HN 0.419 nan 8.310 nan 0.000 0.477 93 P HA 0.124 nan 4.420 nan 0.000 0.237 93 P C -0.493 176.727 177.300 -0.134 0.000 1.178 93 P CA 0.282 63.340 63.100 -0.070 0.000 0.766 93 P CB -0.015 31.592 31.700 -0.154 0.000 0.876 94 W N 1.015 122.304 121.300 -0.020 0.000 2.449 94 W HA 0.522 5.182 4.660 0.000 0.000 0.331 94 W C 0.263 176.788 176.519 0.011 0.000 1.119 94 W CA -0.122 57.213 57.345 -0.016 0.000 1.240 94 W CB 0.692 30.122 29.460 -0.049 0.000 1.251 94 W HN -0.167 nan 8.180 nan 0.000 0.576 95 N N 0.372 119.239 118.700 0.278 0.000 2.666 95 N HA 0.423 5.163 4.740 0.001 0.000 0.260 95 N C -1.452 174.183 175.510 0.208 0.000 1.077 95 N CA -0.388 52.790 53.050 0.212 0.000 1.026 95 N CB 1.185 39.750 38.487 0.130 0.000 1.653 95 N HN 0.338 nan 8.380 nan 0.000 0.533 96 T N 0.215 114.911 114.554 0.236 0.000 2.916 96 T HA 0.707 5.057 4.350 0.001 0.000 0.292 96 T C -2.965 171.824 174.700 0.148 0.000 1.055 96 T CA -1.959 60.258 62.100 0.195 0.000 1.009 96 T CB 1.969 70.972 68.868 0.226 0.000 1.118 96 T HN 0.151 nan 8.240 nan 0.000 0.497 97 P HA 0.430 nan 4.420 nan 0.000 0.275 97 P C -1.035 176.220 177.300 -0.075 0.000 1.228 97 P CA -0.706 62.291 63.100 -0.172 0.000 0.786 97 P CB 0.408 31.824 31.700 -0.475 0.000 0.927 98 L N 3.126 124.286 121.223 -0.106 0.000 2.322 98 L HA 0.450 4.790 4.340 0.001 0.000 0.279 98 L C -0.686 176.210 176.870 0.042 0.000 1.036 98 L CA -0.332 54.490 54.840 -0.029 0.000 0.807 98 L CB 0.779 42.852 42.059 0.024 0.000 1.226 98 L HN 0.236 nan 8.230 nan 0.000 0.433 99 L N 4.769 126.057 121.223 0.108 0.000 2.334 99 L HA 0.507 4.847 4.340 0.001 0.000 0.276 99 L C -2.047 174.930 176.870 0.178 0.000 1.014 99 L CA -1.674 53.281 54.840 0.191 0.000 0.815 99 L CB 1.644 43.806 42.059 0.171 0.000 1.268 99 L HN 0.448 nan 8.230 nan 0.000 0.428 100 P HA 0.094 nan 4.420 nan 0.000 0.226 100 P C -0.609 176.754 177.300 0.105 0.000 1.783 100 P CA 0.028 63.286 63.100 0.263 0.000 0.980 100 P CB 0.033 31.903 31.700 0.283 0.000 1.967 101 V N 3.111 123.039 119.914 0.022 0.000 2.686 101 V HA 0.379 4.499 4.120 0.001 0.000 0.295 101 V C 0.773 176.688 176.094 -0.298 0.000 1.057 101 V CA 0.094 62.333 62.300 -0.102 0.000 1.012 101 V CB 1.416 33.207 31.823 -0.053 0.000 1.006 101 V HN 0.353 nan 8.190 nan 0.000 0.477 102 K N 3.774 123.995 120.400 -0.298 0.000 2.078 102 K HA 0.615 4.935 4.320 0.001 0.000 0.250 102 K C -0.545 175.946 176.600 -0.182 0.000 0.774 102 K CA -0.771 55.310 56.287 -0.344 0.000 0.630 102 K CB 1.621 33.786 32.500 -0.558 0.000 1.548 102 K HN 0.365 nan 8.250 nan 0.000 0.424 103 K N -0.606 119.707 120.400 -0.144 0.000 2.971 103 K HA 0.219 4.539 4.320 0.001 0.000 0.223 103 K C -1.262 175.300 176.600 -0.063 0.000 1.864 103 K CA -0.115 56.120 56.287 -0.087 0.000 1.245 103 K CB -0.946 31.512 32.500 -0.070 0.000 2.182 103 K HN 0.207 nan 8.250 nan 0.000 0.504 104 P HA -0.044 nan 4.420 nan 0.000 0.202 104 P C 1.018 178.305 177.300 -0.022 0.000 1.189 104 P CA 1.564 64.647 63.100 -0.027 0.000 0.921 104 P CB -0.205 31.487 31.700 -0.014 0.000 0.756 105 G N -2.571 106.223 108.800 -0.011 0.000 2.639 105 G HA2 0.175 4.135 3.960 0.001 0.000 0.201 105 G HA3 0.175 4.135 3.960 0.001 0.000 0.201 105 G C 0.241 175.151 174.900 0.017 0.000 1.260 105 G CA 0.762 45.866 45.100 0.007 0.000 0.749 105 G HN 0.433 nan 8.290 nan 0.000 0.611 106 T N -0.553 114.035 114.554 0.057 0.000 4.047 106 T HA 0.323 4.673 4.350 0.001 0.000 0.286 106 T C -0.340 174.528 174.700 0.281 0.000 0.945 106 T CA -0.367 61.832 62.100 0.165 0.000 1.079 106 T CB -0.418 68.593 68.868 0.238 0.000 1.094 106 T HN 0.530 nan 8.240 nan 0.000 0.492 107 N N -0.639 118.118 118.700 0.095 0.000 2.813 107 N HA 0.448 5.188 4.740 0.001 0.000 0.320 107 N C -0.486 175.067 175.510 0.072 0.000 1.315 107 N CA -0.638 52.502 53.050 0.150 0.000 0.871 107 N CB 0.246 38.785 38.487 0.087 0.000 1.241 107 N HN 0.014 nan 8.380 nan 0.000 0.602 108 D N -1.012 119.468 120.400 0.134 0.000 3.061 108 D HA -0.251 4.389 4.640 0.001 0.000 0.203 108 D C -1.033 175.296 176.300 0.047 0.000 1.245 108 D CA 0.604 54.671 54.000 0.112 0.000 0.812 108 D CB -0.662 40.155 40.800 0.028 0.000 0.857 108 D HN 0.528 nan 8.370 nan 0.000 0.387 109 Y N 2.148 122.512 120.300 0.106 0.000 2.930 109 Y HA 0.174 4.724 4.550 0.001 0.000 0.386 109 Y C 1.311 177.164 175.900 -0.079 0.000 1.185 109 Y CA -0.321 57.817 58.100 0.062 0.000 1.922 109 Y CB 0.111 38.647 38.460 0.127 0.000 2.006 109 Y HN -0.054 nan 8.280 nan 0.000 0.431 110 R N 1.710 122.099 120.500 -0.185 0.000 2.537 110 R HA 0.092 4.432 4.340 0.001 0.000 0.280 110 R C -2.450 173.752 176.300 -0.163 0.000 1.058 110 R CA -1.621 54.215 56.100 -0.441 0.000 1.057 110 R CB -0.005 30.097 30.300 -0.330 0.000 0.973 110 R HN 0.175 nan 8.270 nan 0.000 0.438 111 P HA 0.005 nan 4.420 nan 0.000 0.267 111 P C -0.946 176.339 177.300 -0.025 0.000 1.209 111 P CA 0.068 63.154 63.100 -0.023 0.000 0.763 111 P CB 0.691 32.373 31.700 -0.030 0.000 0.816 112 V N 4.564 124.471 119.914 -0.011 0.000 2.407 112 V HA 0.298 4.419 4.120 0.001 0.000 0.291 112 V C 0.117 176.212 176.094 0.002 0.000 1.018 112 V CA -0.510 61.784 62.300 -0.010 0.000 0.842 112 V CB 1.399 33.220 31.823 -0.003 0.000 0.996 112 V HN 0.470 nan 8.190 nan 0.000 0.426 113 Q N 2.747 122.546 119.800 -0.001 0.000 2.257 113 Q HA 0.301 4.642 4.340 0.001 0.000 0.255 113 Q C -0.698 175.348 176.000 0.077 0.000 0.920 113 Q CA -0.605 55.216 55.803 0.030 0.000 0.927 113 Q CB 1.374 30.150 28.738 0.063 0.000 1.229 113 Q HN 0.781 nan 8.270 nan 0.000 0.433 114 D N 4.811 125.274 120.400 0.106 0.000 2.468 114 D HA 0.102 4.742 4.640 0.001 0.000 0.218 114 D C -0.052 176.339 176.300 0.153 0.000 1.155 114 D CA -0.001 54.077 54.000 0.129 0.000 0.924 114 D CB 0.275 41.172 40.800 0.162 0.000 1.029 114 D HN 0.643 nan 8.370 nan 0.000 0.515 115 L N 3.406 124.725 121.223 0.159 0.000 2.653 115 L HA 0.216 4.557 4.340 0.001 0.000 0.232 115 L C 2.148 179.128 176.870 0.183 0.000 1.169 115 L CA -0.181 54.780 54.840 0.201 0.000 0.951 115 L CB 0.024 42.237 42.059 0.257 0.000 1.181 115 L HN 0.229 nan 8.230 nan 0.000 0.460 116 R N 0.055 120.644 120.500 0.148 0.000 2.091 116 R HA -0.143 4.198 4.340 0.001 0.000 0.238 116 R C 1.754 178.136 176.300 0.136 0.000 1.136 116 R CA 1.089 57.266 56.100 0.128 0.000 0.959 116 R CB 0.001 30.362 30.300 0.103 0.000 0.856 116 R HN 0.296 nan 8.270 nan 0.000 0.437 117 E N 0.193 120.483 120.200 0.150 0.000 2.274 117 E HA -0.085 4.265 4.350 0.001 0.000 0.194 117 E C 2.000 178.719 176.600 0.198 0.000 0.996 117 E CA 0.679 57.174 56.400 0.158 0.000 0.840 117 E CB 0.105 29.900 29.700 0.158 0.000 0.772 117 E HN 0.153 nan 8.360 nan 0.000 0.491 118 V N 1.946 121.976 119.914 0.192 0.000 2.379 118 V HA -0.165 3.955 4.120 0.001 0.000 0.243 118 V C 1.863 178.042 176.094 0.141 0.000 1.035 118 V CA 1.166 63.548 62.300 0.136 0.000 1.035 118 V CB -0.367 31.463 31.823 0.013 0.000 0.673 118 V HN 0.183 nan 8.190 nan 0.000 0.457 119 N N 0.719 119.538 118.700 0.198 0.000 2.149 119 N HA -0.189 4.551 4.740 0.001 0.000 0.188 119 N C 1.743 177.339 175.510 0.143 0.000 1.019 119 N CA 1.340 54.516 53.050 0.210 0.000 0.857 119 N CB -0.305 38.280 38.487 0.162 0.000 0.997 119 N HN 0.496 nan 8.380 nan 0.000 0.426 120 K N 0.387 120.863 120.400 0.127 0.000 2.283 120 K HA 0.028 4.348 4.320 0.001 0.000 0.202 120 K C 1.574 178.242 176.600 0.112 0.000 1.048 120 K CA 0.754 57.103 56.287 0.104 0.000 0.948 120 K CB 0.114 32.672 32.500 0.096 0.000 0.742 120 K HN 0.155 nan 8.250 nan 0.000 0.458 121 R N 0.053 120.639 120.500 0.144 0.000 2.362 121 R HA 0.140 4.481 4.340 0.001 0.000 0.227 121 R C -0.298 176.078 176.300 0.127 0.000 0.905 121 R CA -0.121 56.075 56.100 0.160 0.000 1.067 121 R CB 0.812 31.277 30.300 0.276 0.000 1.078 121 R HN -0.107 nan 8.270 nan 0.000 0.516 122 V N 1.838 121.822 119.914 0.116 0.000 2.465 122 V HA 0.069 4.189 4.120 0.001 0.000 0.279 122 V C 0.195 176.352 176.094 0.106 0.000 1.045 122 V CA -0.768 61.603 62.300 0.119 0.000 0.938 122 V CB 1.546 33.514 31.823 0.241 0.000 0.986 122 V HN 0.092 nan 8.190 nan 0.000 0.467 123 E N 3.609 123.862 120.200 0.088 0.000 2.452 123 E HA 0.006 4.356 4.350 0.001 0.000 0.261 123 E C -0.288 176.345 176.600 0.056 0.000 0.987 123 E CA 0.020 56.459 56.400 0.066 0.000 0.926 123 E CB 0.326 30.060 29.700 0.057 0.000 0.934 123 E HN 0.600 nan 8.360 nan 0.000 0.452 124 D N 3.124 123.547 120.400 0.038 0.000 2.382 124 D HA 0.217 4.857 4.640 0.001 0.000 0.240 124 D C 0.307 176.619 176.300 0.020 0.000 1.146 124 D CA 0.184 54.194 54.000 0.017 0.000 0.897 124 D CB 0.421 41.230 40.800 0.015 0.000 1.197 124 D HN 0.481 nan 8.370 nan 0.000 0.432 125 I N -1.873 118.698 120.570 0.001 0.000 2.892 125 I HA 0.403 4.573 4.170 0.001 0.000 0.306 125 I C -0.202 175.934 176.117 0.032 0.000 1.078 125 I CA -1.178 60.135 61.300 0.023 0.000 1.032 125 I CB 1.968 39.971 38.000 0.005 0.000 1.229 125 I HN 0.125 nan 8.210 nan 0.000 0.435 126 H N 4.152 123.208 119.070 -0.023 0.000 2.848 126 H HA 0.323 4.879 4.556 0.001 0.000 0.341 126 H C -2.351 172.960 175.328 -0.029 0.000 1.060 126 H CA -1.095 54.939 56.048 -0.022 0.000 1.444 126 H CB 0.804 30.555 29.762 -0.018 0.000 1.446 126 H HN 0.368 nan 8.280 nan 0.000 0.583 127 P HA 0.081 nan 4.420 nan 0.000 0.273 127 P C 0.169 177.279 177.300 -0.318 0.000 1.428 127 P CA -0.141 62.752 63.100 -0.345 0.000 0.995 127 P CB 0.484 32.006 31.700 -0.296 0.000 1.286 128 T N -1.325 113.159 114.554 -0.116 0.000 3.081 128 T HA 0.083 4.434 4.350 0.001 0.000 0.250 128 T C 0.630 175.329 174.700 -0.001 0.000 1.100 128 T CA 0.017 62.111 62.100 -0.010 0.000 1.038 128 T CB -0.183 68.710 68.868 0.042 0.000 0.962 128 T HN 0.003 nan 8.240 nan 0.000 0.516 129 V N 5.339 125.242 119.914 -0.019 0.000 2.439 129 V HA 0.284 4.404 4.120 0.001 0.000 0.271 129 V C -1.563 174.576 176.094 0.075 0.000 1.040 129 V CA -1.913 60.396 62.300 0.016 0.000 1.002 129 V CB 0.287 32.067 31.823 -0.072 0.000 1.000 129 V HN 0.441 nan 8.190 nan 0.000 0.477 130 P HA 0.153 nan 4.420 nan 0.000 0.272 130 P C -0.631 176.802 177.300 0.221 0.000 1.223 130 P CA -0.482 62.706 63.100 0.146 0.000 0.784 130 P CB 0.617 32.400 31.700 0.138 0.000 0.923 131 N N 1.877 120.667 118.700 0.151 0.000 2.525 131 N HA 0.118 4.859 4.740 0.001 0.000 0.271 131 N C -2.018 173.528 175.510 0.060 0.000 1.194 131 N CA -1.539 51.591 53.050 0.134 0.000 0.964 131 N CB -0.723 37.819 38.487 0.092 0.000 1.126 131 N HN 0.153 nan 8.380 nan 0.000 0.452 132 P HA -0.254 nan 4.420 nan 0.000 0.217 132 P C 0.858 178.117 177.300 -0.069 0.000 1.158 132 P CA 1.368 64.341 63.100 -0.210 0.000 0.887 132 P CB -0.147 31.401 31.700 -0.253 0.000 0.792 133 Y N 0.581 120.846 120.300 -0.059 0.000 2.097 133 Y HA -0.250 4.301 4.550 0.001 0.000 0.282 133 Y C 2.058 177.912 175.900 -0.078 0.000 1.152 133 Y CA 1.811 59.871 58.100 -0.068 0.000 1.136 133 Y CB -0.928 37.530 38.460 -0.004 0.000 0.975 133 Y HN -0.082 nan 8.280 nan 0.000 0.498 134 N N 0.139 118.976 118.700 0.228 0.000 2.244 134 N HA -0.156 4.584 4.740 0.001 0.000 0.183 134 N C 1.866 177.398 175.510 0.037 0.000 1.016 134 N CA 1.275 54.412 53.050 0.145 0.000 0.866 134 N CB -0.627 37.938 38.487 0.130 0.000 0.980 134 N HN 0.399 nan 8.380 nan 0.000 0.430 135 L N 1.045 122.282 121.223 0.024 0.000 2.046 135 L HA -0.041 4.299 4.340 0.001 0.000 0.208 135 L C 1.823 178.670 176.870 -0.038 0.000 1.077 135 L CA 1.312 56.167 54.840 0.025 0.000 0.747 135 L CB -0.492 41.606 42.059 0.065 0.000 0.896 135 L HN 0.066 nan 8.230 nan 0.000 0.432 136 L N -0.279 120.858 121.223 -0.142 0.000 2.275 136 L HA -0.083 4.257 4.340 0.001 0.000 0.215 136 L C 2.723 179.466 176.870 -0.213 0.000 1.119 136 L CA 1.675 56.383 54.840 -0.220 0.000 0.790 136 L CB -1.648 40.152 42.059 -0.432 0.000 0.919 136 L HN 0.609 nan 8.230 nan 0.000 0.443 137 S N -0.557 115.029 115.700 -0.189 0.000 2.440 137 S HA -0.106 4.364 4.470 0.001 0.000 0.238 137 S C 1.771 176.324 174.600 -0.077 0.000 1.010 137 S CA 0.968 59.089 58.200 -0.133 0.000 0.972 137 S CB -0.718 62.450 63.200 -0.052 0.000 0.774 137 S HN 0.417 nan 8.310 nan 0.000 0.501 138 G N 0.444 109.207 108.800 -0.062 0.000 3.210 138 G HA2 0.347 4.307 3.960 0.001 0.000 0.220 138 G HA3 0.347 4.307 3.960 0.001 0.000 0.220 138 G C 0.069 174.930 174.900 -0.064 0.000 1.200 138 G CA -0.407 44.666 45.100 -0.044 0.000 0.834 138 G HN 0.521 nan 8.290 nan 0.000 0.524 139 L N 1.753 122.930 121.223 -0.077 0.000 2.264 139 L HA 0.356 4.697 4.340 0.001 0.000 0.287 139 L C -2.196 174.655 176.870 -0.031 0.000 1.039 139 L CA -1.810 52.991 54.840 -0.065 0.000 0.829 139 L CB 1.988 43.995 42.059 -0.087 0.000 1.211 139 L HN -0.044 nan 8.230 nan 0.000 0.427 140 P HA 0.261 nan 4.420 nan 0.000 0.278 140 P C -2.187 175.180 177.300 0.111 0.000 1.238 140 P CA -1.295 61.826 63.100 0.034 0.000 0.794 140 P CB 0.495 32.210 31.700 0.025 0.000 0.955 141 P HA -0.174 nan 4.420 nan 0.000 0.220 141 P C 1.313 178.679 177.300 0.110 0.000 1.148 141 P CA 1.337 64.489 63.100 0.086 0.000 0.803 141 P CB -0.166 31.566 31.700 0.052 0.000 0.782 142 S N -2.153 113.641 115.700 0.158 0.000 2.442 142 S HA -0.158 4.313 4.470 0.001 0.000 0.236 142 S C 0.585 175.237 174.600 0.086 0.000 1.007 142 S CA 0.914 59.196 58.200 0.136 0.000 0.965 142 S CB -1.257 62.048 63.200 0.174 0.000 0.773 142 S HN 0.263 nan 8.310 nan 0.000 0.504 143 H N 1.555 120.653 119.070 0.046 0.000 2.690 143 H HA 0.479 5.035 4.556 0.001 0.000 0.280 143 H C 0.284 175.581 175.328 -0.052 0.000 1.138 143 H CA -0.477 55.596 56.048 0.043 0.000 1.241 143 H CB 0.641 30.451 29.762 0.081 0.000 1.394 143 H HN 0.382 nan 8.280 nan 0.000 0.489 144 Q N 1.904 121.632 119.800 -0.120 0.000 2.179 144 Q HA 0.088 4.428 4.340 0.001 0.000 0.213 144 Q C -0.577 174.783 176.000 -1.066 0.000 0.833 144 Q CA -0.120 55.350 55.803 -0.555 0.000 0.990 144 Q CB 0.789 29.330 28.738 -0.327 0.000 1.132 144 Q HN 0.565 nan 8.270 nan 0.000 0.493 145 W N 0.977 121.876 121.300 -0.668 0.000 2.318 145 W HA 0.383 5.044 4.660 0.001 0.000 0.315 145 W C -0.643 175.625 176.519 -0.419 0.000 1.033 145 W CA -0.463 56.593 57.345 -0.482 0.000 1.275 145 W CB 0.559 29.893 29.460 -0.211 0.000 1.250 145 W HN 0.015 nan 8.180 nan 0.000 0.421 146 Y N 1.513 121.860 120.300 0.078 0.000 2.487 146 Y HA 0.737 5.287 4.550 0.001 0.000 0.337 146 Y C 0.559 176.450 175.900 -0.016 0.000 1.076 146 Y CA -1.177 56.925 58.100 0.005 0.000 1.115 146 Y CB 2.018 40.434 38.460 -0.074 0.000 1.235 146 Y HN -0.014 nan 8.280 nan 0.000 0.468 147 T N 2.205 116.823 114.554 0.105 0.000 2.937 147 T HA 0.496 4.847 4.350 0.001 0.000 0.297 147 T C -1.211 173.442 174.700 -0.078 0.000 0.991 147 T CA -0.608 61.480 62.100 -0.019 0.000 0.990 147 T CB 1.155 69.975 68.868 -0.080 0.000 0.991 147 T HN 0.351 nan 8.240 nan 0.000 0.440 148 V N 5.384 125.254 119.914 -0.074 0.000 2.555 148 V HA 0.671 4.792 4.120 0.001 0.000 0.302 148 V C -0.610 175.467 176.094 -0.028 0.000 1.038 148 V CA -0.725 61.523 62.300 -0.086 0.000 0.887 148 V CB 1.680 33.484 31.823 -0.032 0.000 0.991 148 V HN 0.700 nan 8.190 nan 0.000 0.434 149 L N 4.605 125.817 121.223 -0.019 0.000 2.422 149 L HA 0.661 5.001 4.340 0.001 0.000 0.264 149 L C -1.233 175.655 176.870 0.030 0.000 0.984 149 L CA -0.660 54.187 54.840 0.013 0.000 0.819 149 L CB 2.571 44.602 42.059 -0.045 0.000 1.330 149 L HN 0.731 nan 8.230 nan 0.000 0.410 150 D N 3.139 123.562 120.400 0.038 0.000 2.505 150 D HA 0.414 5.055 4.640 0.001 0.000 0.249 150 D C -0.783 175.510 176.300 -0.011 0.000 1.082 150 D CA -0.564 53.442 54.000 0.009 0.000 0.839 150 D CB 2.387 43.186 40.800 -0.001 0.000 1.317 150 D HN 0.310 nan 8.370 nan 0.000 0.497 151 L N 1.177 122.369 121.223 -0.052 0.000 2.380 151 L HA 0.226 4.566 4.340 0.001 0.000 0.273 151 L C 0.618 177.428 176.870 -0.100 0.000 1.138 151 L CA -0.595 54.217 54.840 -0.046 0.000 0.832 151 L CB 0.576 42.619 42.059 -0.027 0.000 1.124 151 L HN 0.286 nan 8.230 nan 0.000 0.454 152 K N 2.772 123.149 120.400 -0.039 0.000 2.205 152 K HA 0.089 4.409 4.320 0.001 0.000 0.279 152 K C -0.147 176.396 176.600 -0.096 0.000 1.027 152 K CA -0.137 56.111 56.287 -0.065 0.000 0.932 152 K CB 0.508 33.016 32.500 0.012 0.000 1.032 152 K HN 0.521 nan 8.250 nan 0.000 0.466 153 D N 3.040 123.321 120.400 -0.198 0.000 2.692 153 D HA -0.252 4.388 4.640 0.001 0.000 0.233 153 D C 0.595 176.757 176.300 -0.230 0.000 1.172 153 D CA 0.966 54.811 54.000 -0.259 0.000 0.636 153 D CB -1.140 39.655 40.800 -0.007 0.000 1.028 153 D HN 0.641 nan 8.370 nan 0.000 0.419 154 A N -0.004 122.560 122.820 -0.427 0.000 1.859 154 A HA -0.231 4.090 4.320 0.001 0.000 0.217 154 A C 1.905 179.373 177.584 -0.194 0.000 1.198 154 A CA 1.457 53.202 52.037 -0.487 0.000 0.629 154 A CB -0.534 17.699 19.000 -1.278 0.000 0.830 154 A HN 0.282 nan 8.150 nan 0.000 0.446 155 F N -0.837 118.873 119.950 -0.399 0.000 2.161 155 F HA -0.132 4.396 4.527 0.000 0.000 0.300 155 F C 2.003 177.885 175.800 0.137 0.000 1.089 155 F CA 0.396 58.322 58.000 -0.122 0.000 1.282 155 F CB -1.436 37.409 39.000 -0.259 0.000 1.010 155 F HN 0.213 nan 8.300 nan 0.000 0.485 156 F N -0.752 119.287 119.950 0.149 0.000 2.546 156 F HA -0.118 4.410 4.527 0.001 0.000 0.298 156 F C 2.339 178.214 175.800 0.124 0.000 1.120 156 F CA -0.159 57.910 58.000 0.114 0.000 1.456 156 F CB -1.758 37.290 39.000 0.080 0.000 1.088 156 F HN 0.020 nan 8.300 nan 0.000 0.572 157 C N -0.276 119.229 119.300 0.343 0.000 2.481 157 C HA 0.107 4.568 4.460 0.001 0.000 0.275 157 C C 1.361 176.472 174.990 0.203 0.000 1.419 157 C CA -0.211 58.947 59.018 0.234 0.000 1.773 157 C CB -1.201 26.693 27.740 0.255 0.000 1.862 157 C HN 0.009 nan 8.230 nan 0.000 0.530 158 L N 1.903 123.298 121.223 0.287 0.000 2.264 158 L HA 0.337 4.677 4.340 0.001 0.000 0.289 158 L C 0.275 177.240 176.870 0.159 0.000 1.044 158 L CA -0.149 54.819 54.840 0.214 0.000 0.807 158 L CB 0.440 42.653 42.059 0.258 0.000 1.192 158 L HN 0.241 nan 8.230 nan 0.000 0.425 159 R N 2.966 123.531 120.500 0.109 0.000 2.643 159 R HA 0.396 4.736 4.340 0.001 0.000 0.270 159 R C -0.593 175.765 176.300 0.096 0.000 1.061 159 R CA -0.326 55.827 56.100 0.088 0.000 1.107 159 R CB 0.754 31.089 30.300 0.059 0.000 0.999 159 R HN 0.497 nan 8.270 nan 0.000 0.460 160 L N 2.151 123.428 121.223 0.090 0.000 2.295 160 L HA 0.244 4.584 4.340 0.001 0.000 0.285 160 L C 0.066 177.002 176.870 0.109 0.000 1.035 160 L CA -0.810 54.094 54.840 0.108 0.000 0.806 160 L CB 1.293 43.419 42.059 0.111 0.000 1.214 160 L HN 0.623 nan 8.230 nan 0.000 0.426 161 H N 5.307 124.407 119.070 0.051 0.000 2.815 161 H HA 0.056 4.613 4.556 0.001 0.000 0.350 161 H C -1.830 173.518 175.328 0.034 0.000 1.080 161 H CA -0.606 55.464 56.048 0.037 0.000 1.433 161 H CB 1.170 30.951 29.762 0.031 0.000 1.432 161 H HN 0.322 nan 8.280 nan 0.000 0.592 162 P HA -0.181 nan 4.420 nan 0.000 0.217 162 P C 1.045 178.355 177.300 0.016 0.000 1.148 162 P CA 1.990 64.990 63.100 -0.167 0.000 0.834 162 P CB 0.220 31.762 31.700 -0.263 0.000 0.783 163 T N -1.970 112.722 114.554 0.229 0.000 2.915 163 T HA -0.045 4.305 4.350 0.001 0.000 0.269 163 T C 1.714 176.478 174.700 0.106 0.000 1.071 163 T CA 1.415 63.644 62.100 0.215 0.000 1.132 163 T CB -0.495 68.542 68.868 0.282 0.000 0.878 163 T HN 0.113 nan 8.240 nan 0.000 0.479 164 S N 0.795 116.563 115.700 0.114 0.000 2.517 164 S HA 0.087 4.557 4.470 0.001 0.000 0.214 164 S C 1.973 176.571 174.600 -0.004 0.000 0.991 164 S CA -0.099 58.104 58.200 0.005 0.000 0.906 164 S CB 0.027 63.259 63.200 0.054 0.000 0.789 164 S HN 0.489 nan 8.310 nan 0.000 0.513 165 Q N 1.265 121.105 119.800 0.067 0.000 2.096 165 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 165 Q C -0.842 175.188 176.000 0.050 0.000 0.982 165 Q CA 1.580 57.451 55.803 0.113 0.000 0.850 165 Q CB -1.214 27.566 28.738 0.071 0.000 0.901 165 Q HN 0.403 nan 8.270 nan 0.000 0.422 166 P HA -0.178 nan 4.420 nan 0.000 0.219 166 P C 1.106 178.295 177.300 -0.186 0.000 1.146 166 P CA 0.850 63.937 63.100 -0.023 0.000 0.808 166 P CB -0.010 31.721 31.700 0.052 0.000 0.779 167 L N -1.648 119.231 121.223 -0.574 0.000 2.127 167 L HA -0.081 4.259 4.340 0.001 0.000 0.211 167 L C 1.277 177.602 176.870 -0.909 0.000 1.089 167 L CA 1.863 55.940 54.840 -1.271 0.000 0.757 167 L CB -1.011 40.105 42.059 -1.571 0.000 0.899 167 L HN -0.121 nan 8.230 nan 0.000 0.434 168 F N -0.017 119.863 119.950 -0.115 0.000 2.668 168 F HA 0.470 4.998 4.527 0.000 0.000 0.297 168 F C 1.235 177.211 175.800 0.294 0.000 1.124 168 F CA -0.251 57.822 58.000 0.122 0.000 1.353 168 F CB -1.139 38.001 39.000 0.234 0.000 0.992 168 F HN 0.009 nan 8.300 nan 0.000 0.524 169 A N 1.143 124.119 122.820 0.259 0.000 2.445 169 A HA 0.494 4.815 4.320 0.001 0.000 0.242 169 A C -0.388 177.364 177.584 0.279 0.000 1.075 169 A CA 0.099 52.230 52.037 0.157 0.000 0.777 169 A CB -0.157 18.885 19.000 0.070 0.000 1.013 169 A HN 0.384 nan 8.150 nan 0.000 0.493 170 F N -1.183 118.835 119.950 0.112 0.000 2.662 170 F HA 0.698 5.226 4.527 0.001 0.000 0.312 170 F C -0.558 175.304 175.800 0.103 0.000 1.113 170 F CA -1.067 57.004 58.000 0.119 0.000 0.951 170 F CB 1.242 40.335 39.000 0.156 0.000 1.344 170 F HN 0.618 nan 8.300 nan 0.000 0.462 171 E N 1.828 122.205 120.200 0.296 0.000 2.301 171 E HA 0.172 4.522 4.350 0.001 0.000 0.275 171 E C -1.873 174.950 176.600 0.371 0.000 1.030 171 E CA -0.711 55.798 56.400 0.182 0.000 0.852 171 E CB 1.246 31.011 29.700 0.107 0.000 1.060 171 E HN 0.719 nan 8.360 nan 0.000 0.401 172 W N 6.138 127.451 121.300 0.023 0.000 2.884 172 W HA 0.339 5.000 4.660 0.000 0.000 0.336 172 W C -1.395 175.134 176.519 0.017 0.000 1.038 172 W CA -0.556 56.828 57.345 0.065 0.000 1.247 172 W CB 1.100 30.595 29.460 0.059 0.000 1.351 172 W HN 0.592 nan 8.180 nan 0.000 0.446 173 R N 3.437 123.464 120.500 -0.789 0.000 2.740 173 R HA 0.295 4.635 4.340 0.001 0.000 0.282 173 R C -0.978 174.900 176.300 -0.705 0.000 0.969 173 R CA -0.841 54.929 56.100 -0.550 0.000 0.918 173 R CB 2.409 32.521 30.300 -0.313 0.000 1.175 173 R HN 0.342 nan 8.270 nan 0.000 0.464 174 D N 2.956 123.149 120.400 -0.345 0.000 2.378 174 D HA 0.214 4.854 4.640 0.001 0.000 0.265 174 D C -1.945 174.281 176.300 -0.124 0.000 1.229 174 D CA -2.017 51.858 54.000 -0.208 0.000 0.914 174 D CB 1.660 42.433 40.800 -0.045 0.000 1.140 174 D HN 0.080 nan 8.370 nan 0.000 0.516 175 P HA -0.170 nan 4.420 nan 0.000 0.219 175 P C 0.262 177.530 177.300 -0.053 0.000 1.147 175 P CA 1.094 64.144 63.100 -0.085 0.000 0.821 175 P CB 0.296 31.948 31.700 -0.080 0.000 0.771 176 E N -0.595 119.580 120.200 -0.042 0.000 2.338 176 E HA 0.153 4.504 4.350 0.001 0.000 0.231 176 E C 0.062 176.653 176.600 -0.015 0.000 1.231 176 E CA -0.312 56.074 56.400 -0.022 0.000 1.490 176 E CB -0.441 29.252 29.700 -0.011 0.000 1.360 176 E HN 0.140 nan 8.360 nan 0.000 0.435 177 M N -0.034 119.552 119.600 -0.023 0.000 3.948 177 M HA -0.173 4.307 4.480 0.001 0.000 0.158 177 M C 0.698 176.998 176.300 -0.001 0.000 1.516 177 M CA 0.717 56.008 55.300 -0.015 0.000 1.066 177 M CB -2.034 30.561 32.600 -0.009 0.000 1.338 177 M HN 0.342 nan 8.290 nan 0.000 0.295 178 G N 2.551 111.351 108.800 0.000 0.000 2.446 178 G HA2 0.621 4.581 3.960 0.001 0.000 0.200 178 G HA3 0.621 4.581 3.960 0.001 0.000 0.200 178 G C 0.265 175.198 174.900 0.055 0.000 1.707 178 G CA -0.235 44.890 45.100 0.041 0.000 0.697 178 G HN 0.513 nan 8.290 nan 0.000 0.675 179 I N 1.040 121.651 120.570 0.068 0.000 2.562 179 I HA 0.262 4.432 4.170 0.001 0.000 0.301 179 I C 1.274 177.403 176.117 0.021 0.000 1.003 179 I CA -0.577 60.769 61.300 0.077 0.000 1.127 179 I CB 2.452 40.570 38.000 0.196 0.000 1.304 179 I HN 0.202 nan 8.210 nan 0.000 0.446 180 S N 3.000 118.705 115.700 0.008 0.000 2.365 180 S HA -0.095 4.375 4.470 0.001 0.000 0.221 180 S C 1.074 175.664 174.600 -0.016 0.000 1.037 180 S CA 1.804 59.999 58.200 -0.010 0.000 1.060 180 S CB -0.094 63.098 63.200 -0.014 0.000 0.974 180 S HN 0.980 nan 8.310 nan 0.000 0.427 181 G N -0.345 108.447 108.800 -0.014 0.000 3.249 181 G HA2 0.267 4.227 3.960 0.001 0.000 0.143 181 G HA3 0.267 4.227 3.960 0.001 0.000 0.143 181 G C -0.920 173.964 174.900 -0.026 0.000 1.393 181 G CA -0.515 44.573 45.100 -0.019 0.000 1.216 181 G HN 0.350 nan 8.290 nan 0.000 0.728 182 Q N 0.212 119.972 119.800 -0.066 0.000 2.260 182 Q HA 0.729 5.070 4.340 0.001 0.000 0.242 182 Q C -0.923 174.920 176.000 -0.262 0.000 0.932 182 Q CA -0.066 55.645 55.803 -0.154 0.000 0.891 182 Q CB 2.111 30.782 28.738 -0.112 0.000 1.222 182 Q HN 0.307 nan 8.270 nan 0.000 0.453 183 L N 0.086 120.979 121.223 -0.550 0.000 2.350 183 L HA 0.727 5.067 4.340 0.001 0.000 0.260 183 L C -0.351 176.055 176.870 -0.774 0.000 1.015 183 L CA -0.690 53.758 54.840 -0.653 0.000 0.821 183 L CB 2.545 44.115 42.059 -0.814 0.000 1.370 183 L HN 0.585 nan 8.230 nan 0.000 0.416 184 T N -0.790 113.446 114.554 -0.530 0.000 2.816 184 T HA 0.525 4.875 4.350 0.001 0.000 0.299 184 T C -1.973 172.501 174.700 -0.377 0.000 1.230 184 T CA -0.423 61.464 62.100 -0.355 0.000 1.007 184 T CB 1.003 69.829 68.868 -0.070 0.000 1.289 184 T HN 0.377 nan 8.240 nan 0.000 0.508 185 W N 1.454 122.800 121.300 0.077 0.000 2.316 185 W HA 0.422 5.082 4.660 0.001 0.000 0.321 185 W C 1.574 178.081 176.519 -0.020 0.000 1.203 185 W CA -0.281 57.064 57.345 -0.000 0.000 1.214 185 W CB 0.700 30.141 29.460 -0.031 0.000 1.169 185 W HN 0.766 nan 8.180 nan 0.000 0.561 186 T N -1.443 113.197 114.554 0.144 0.000 3.054 186 T HA 0.322 4.672 4.350 0.001 0.000 0.255 186 T C 0.531 175.287 174.700 0.094 0.000 1.035 186 T CA -0.269 61.876 62.100 0.075 0.000 0.941 186 T CB 0.082 68.954 68.868 0.007 0.000 1.026 186 T HN 0.170 nan 8.240 nan 0.000 0.533 187 R N 0.382 120.967 120.500 0.141 0.000 2.888 187 R HA 0.547 4.888 4.340 0.001 0.000 0.266 187 R C -0.981 175.383 176.300 0.107 0.000 1.020 187 R CA -1.514 54.671 56.100 0.142 0.000 0.963 187 R CB 0.837 31.235 30.300 0.163 0.000 1.197 187 R HN 0.184 nan 8.270 nan 0.000 0.481 188 L N 5.051 126.340 121.223 0.108 0.000 2.615 188 L HA 0.118 4.458 4.340 0.001 0.000 0.271 188 L C -1.998 174.828 176.870 -0.073 0.000 1.183 188 L CA -0.480 54.338 54.840 -0.038 0.000 0.933 188 L CB 0.109 42.188 42.059 0.032 0.000 1.199 188 L HN 0.369 nan 8.230 nan 0.000 0.487 189 P HA 0.150 nan 4.420 nan 0.000 0.282 189 P C -1.344 175.739 177.300 -0.362 0.000 1.259 189 P CA -0.753 61.992 63.100 -0.592 0.000 0.826 189 P CB 1.023 32.014 31.700 -1.181 0.000 1.064 190 Q N 0.205 119.803 119.800 -0.337 0.000 2.340 190 Q HA 0.430 4.770 4.340 0.001 0.000 0.249 190 Q C 1.288 177.210 176.000 -0.130 0.000 0.957 190 Q CA 1.566 57.287 55.803 -0.137 0.000 0.882 190 Q CB -0.304 28.318 28.738 -0.194 0.000 1.235 190 Q HN 0.840 nan 8.270 nan 0.000 0.439 191 G N 2.399 111.179 108.800 -0.034 0.000 2.199 191 G HA2 -0.296 3.665 3.960 0.001 0.000 0.254 191 G HA3 -0.296 3.665 3.960 0.001 0.000 0.254 191 G C -0.329 174.625 174.900 0.089 0.000 0.982 191 G CA 0.078 45.185 45.100 0.012 0.000 0.632 191 G HN 0.587 nan 8.290 nan 0.000 0.529 192 F N 3.140 123.008 119.950 -0.136 0.000 2.438 192 F HA 0.516 5.044 4.527 0.001 0.000 0.356 192 F C 1.792 177.532 175.800 -0.100 0.000 1.099 192 F CA -0.988 56.963 58.000 -0.082 0.000 1.185 192 F CB 0.946 39.825 39.000 -0.202 0.000 1.115 192 F HN 0.251 nan 8.300 nan 0.000 0.526 193 K N 2.615 122.797 120.400 -0.364 0.000 2.211 193 K HA -0.196 4.124 4.320 0.001 0.000 0.204 193 K C 0.434 176.636 176.600 -0.665 0.000 1.047 193 K CA 1.962 57.992 56.287 -0.429 0.000 0.935 193 K CB -0.231 32.127 32.500 -0.237 0.000 0.728 193 K HN 0.481 nan 8.250 nan 0.000 0.452 194 N N 0.333 118.248 118.700 -1.307 0.000 2.280 194 N HA 0.088 4.829 4.740 0.001 0.000 0.192 194 N C 0.760 175.882 175.510 -0.647 0.000 1.109 194 N CA 0.201 52.733 53.050 -0.862 0.000 0.855 194 N CB 0.668 38.730 38.487 -0.707 0.000 0.974 194 N HN 0.175 nan 8.380 nan 0.000 0.482 195 S N 1.628 116.889 115.700 -0.732 0.000 2.359 195 S HA -0.058 4.412 4.470 0.001 0.000 0.224 195 S C -0.654 173.504 174.600 -0.738 0.000 1.035 195 S CA 1.207 58.938 58.200 -0.781 0.000 1.018 195 S CB -0.832 61.611 63.200 -1.260 0.000 0.876 195 S HN 0.304 nan 8.310 nan 0.000 0.448 196 P HA -0.049 nan 4.420 nan 0.000 0.214 196 P C 1.510 178.803 177.300 -0.013 0.000 1.163 196 P CA 1.374 64.457 63.100 -0.028 0.000 0.883 196 P CB -0.271 31.416 31.700 -0.022 0.000 0.788 197 T N -0.171 114.319 114.554 -0.106 0.000 2.708 197 T HA -0.105 4.246 4.350 0.001 0.000 0.266 197 T C 1.766 176.449 174.700 -0.028 0.000 1.037 197 T CA 1.134 63.193 62.100 -0.068 0.000 1.146 197 T CB -1.009 67.797 68.868 -0.104 0.000 0.865 197 T HN 0.034 nan 8.240 nan 0.000 0.435 198 L N -0.199 120.991 121.223 -0.055 0.000 2.083 198 L HA -0.045 4.296 4.340 0.001 0.000 0.209 198 L C 2.263 179.152 176.870 0.032 0.000 1.083 198 L CA 1.280 56.115 54.840 -0.008 0.000 0.752 198 L CB -0.515 41.544 42.059 -0.000 0.000 0.899 198 L HN 0.223 nan 8.230 nan 0.000 0.433 199 F N 1.100 121.034 119.950 -0.027 0.000 2.163 199 F HA -0.223 4.304 4.527 0.001 0.000 0.297 199 F C 2.161 177.987 175.800 0.044 0.000 1.094 199 F CA 1.842 59.885 58.000 0.071 0.000 1.290 199 F CB -0.121 39.014 39.000 0.226 0.000 1.017 199 F HN 0.077 nan 8.300 nan 0.000 0.483 200 D N 0.007 120.463 120.400 0.093 0.000 2.097 200 D HA -0.193 4.447 4.640 0.001 0.000 0.195 200 D C 2.067 178.382 176.300 0.024 0.000 0.989 200 D CA 1.775 55.798 54.000 0.039 0.000 0.827 200 D CB -0.099 40.757 40.800 0.093 0.000 0.966 200 D HN 0.463 nan 8.370 nan 0.000 0.456 201 E N 0.193 120.407 120.200 0.022 0.000 2.051 201 E HA -0.051 4.299 4.350 0.001 0.000 0.192 201 E C 0.923 177.515 176.600 -0.013 0.000 0.991 201 E CA 0.769 57.188 56.400 0.032 0.000 0.799 201 E CB -0.163 29.542 29.700 0.008 0.000 0.748 201 E HN 0.285 nan 8.360 nan 0.000 0.449 202 A N 0.435 123.192 122.820 -0.106 0.000 2.327 202 A HA 0.266 4.586 4.320 0.001 0.000 0.255 202 A C 0.866 178.270 177.584 -0.300 0.000 1.099 202 A CA 0.003 51.958 52.037 -0.137 0.000 0.801 202 A CB 0.584 19.505 19.000 -0.132 0.000 1.062 202 A HN 0.313 nan 8.150 nan 0.000 0.496 203 L N -1.435 119.632 121.223 -0.262 0.000 2.848 203 L HA -0.303 4.037 4.340 0.001 0.000 0.400 203 L C 1.751 178.466 176.870 -0.258 0.000 2.308 203 L CA 2.899 57.477 54.840 -0.438 0.000 2.916 203 L CB -1.698 39.871 42.059 -0.816 0.000 1.824 203 L HN 0.964 nan 8.230 nan 0.000 0.807 204 H N 0.330 119.289 119.070 -0.185 0.000 2.353 204 H HA -0.015 4.541 4.556 0.001 0.000 0.300 204 H C 2.212 177.509 175.328 -0.052 0.000 1.090 204 H CA 2.257 58.251 56.048 -0.092 0.000 1.327 204 H CB 0.058 29.783 29.762 -0.062 0.000 1.383 204 H HN 0.500 nan 8.280 nan 0.000 0.508 205 R N 0.148 120.693 120.500 0.076 0.000 2.075 205 R HA -0.100 4.241 4.340 0.001 0.000 0.232 205 R C 1.754 178.084 176.300 0.049 0.000 1.126 205 R CA 1.299 57.432 56.100 0.055 0.000 0.963 205 R CB 0.014 30.336 30.300 0.036 0.000 0.858 205 R HN 0.287 nan 8.270 nan 0.000 0.435 206 D N 0.436 120.855 120.400 0.031 0.000 2.269 206 D HA -0.052 4.589 4.640 0.001 0.000 0.208 206 D C 1.509 177.837 176.300 0.048 0.000 0.963 206 D CA 0.922 54.958 54.000 0.061 0.000 0.864 206 D CB 0.219 41.102 40.800 0.139 0.000 0.936 206 D HN 0.203 nan 8.370 nan 0.000 0.505 207 L N -0.012 121.215 121.223 0.006 0.000 2.640 207 L HA 0.267 4.607 4.340 0.001 0.000 0.230 207 L C 2.144 179.095 176.870 0.135 0.000 1.123 207 L CA -0.117 54.743 54.840 0.034 0.000 0.900 207 L CB 0.114 42.115 42.059 -0.097 0.000 1.146 207 L HN -0.108 nan 8.230 nan 0.000 0.484 208 A N 0.783 123.673 122.820 0.116 0.000 1.908 208 A HA -0.299 4.021 4.320 0.001 0.000 0.218 208 A C 1.951 179.610 177.584 0.126 0.000 1.181 208 A CA 2.362 54.471 52.037 0.121 0.000 0.627 208 A CB -0.456 18.597 19.000 0.089 0.000 0.818 208 A HN 0.432 nan 8.150 nan 0.000 0.445 209 D N -1.545 118.931 120.400 0.126 0.000 2.117 209 D HA -0.177 4.463 4.640 0.001 0.000 0.197 209 D C 1.656 178.051 176.300 0.159 0.000 0.987 209 D CA 1.468 55.537 54.000 0.116 0.000 0.829 209 D CB -0.289 40.575 40.800 0.106 0.000 0.961 209 D HN 0.396 nan 8.370 nan 0.000 0.460 210 F N 1.173 121.172 119.950 0.082 0.000 2.126 210 F HA -0.110 4.417 4.527 0.000 0.000 0.299 210 F C 2.265 178.175 175.800 0.182 0.000 1.096 210 F CA 1.532 59.620 58.000 0.147 0.000 1.255 210 F CB -0.142 38.895 39.000 0.062 0.000 0.997 210 F HN -0.146 nan 8.300 nan 0.000 0.479 211 R N 0.360 121.005 120.500 0.243 0.000 2.091 211 R HA -0.154 4.187 4.340 0.001 0.000 0.238 211 R C 2.314 178.621 176.300 0.013 0.000 1.136 211 R CA 2.032 58.205 56.100 0.121 0.000 0.959 211 R CB -0.619 29.774 30.300 0.155 0.000 0.856 211 R HN 0.386 nan 8.270 nan 0.000 0.437 212 I N 0.813 121.397 120.570 0.022 0.000 2.361 212 I HA -0.249 3.921 4.170 0.001 0.000 0.251 212 I C 1.973 178.038 176.117 -0.086 0.000 1.133 212 I CA 1.085 62.375 61.300 -0.016 0.000 1.413 212 I CB -0.156 37.847 38.000 0.005 0.000 1.073 212 I HN 0.174 nan 8.210 nan 0.000 0.424 213 Q N -0.295 119.419 119.800 -0.143 0.000 2.389 213 Q HA 0.022 4.362 4.340 0.001 0.000 0.204 213 Q C 0.312 175.942 176.000 -0.618 0.000 0.944 213 Q CA 0.999 56.605 55.803 -0.328 0.000 0.908 213 Q CB -0.009 28.529 28.738 -0.332 0.000 1.002 213 Q HN 0.600 nan 8.270 nan 0.000 0.493 214 H N -0.657 118.219 119.070 -0.323 0.000 2.380 214 H HA 0.217 4.773 4.556 0.001 0.000 0.231 214 H C -1.803 173.426 175.328 -0.165 0.000 1.415 214 H CA -1.599 54.268 56.048 -0.301 0.000 1.433 214 H CB 1.252 30.676 29.762 -0.563 0.000 1.544 214 H HN -0.006 nan 8.280 nan 0.000 0.503 215 P HA -0.125 nan 4.420 nan 0.000 0.218 215 P C 0.885 178.210 177.300 0.042 0.000 1.148 215 P CA 1.113 64.212 63.100 -0.001 0.000 0.822 215 P CB 0.444 32.134 31.700 -0.017 0.000 0.784 216 D N -1.306 119.129 120.400 0.059 0.000 2.349 216 D HA 0.061 4.701 4.640 0.001 0.000 0.224 216 D C 0.590 177.018 176.300 0.212 0.000 1.029 216 D CA 0.468 54.542 54.000 0.123 0.000 0.879 216 D CB -0.143 40.703 40.800 0.076 0.000 0.906 216 D HN 0.224 nan 8.370 nan 0.000 0.528 217 L N 0.836 122.147 121.223 0.147 0.000 2.334 217 L HA 0.344 4.684 4.340 0.001 0.000 0.275 217 L C -0.055 176.869 176.870 0.090 0.000 1.036 217 L CA -0.814 54.123 54.840 0.161 0.000 0.807 217 L CB 2.030 44.159 42.059 0.117 0.000 1.231 217 L HN -0.239 nan 8.230 nan 0.000 0.438 218 I N 3.750 124.351 120.570 0.052 0.000 2.354 218 I HA 0.323 4.493 4.170 0.001 0.000 0.292 218 I C -0.528 175.607 176.117 0.031 0.000 0.989 218 I CA -0.453 60.828 61.300 -0.033 0.000 1.188 218 I CB 1.668 39.566 38.000 -0.170 0.000 1.342 218 I HN 0.313 nan 8.210 nan 0.000 0.457 219 L N 8.212 129.460 121.223 0.042 0.000 2.372 219 L HA 0.533 4.873 4.340 0.001 0.000 0.273 219 L C -1.359 175.519 176.870 0.013 0.000 0.989 219 L CA -0.404 54.456 54.840 0.033 0.000 0.841 219 L CB 1.352 43.471 42.059 0.099 0.000 1.225 219 L HN 0.273 nan 8.230 nan 0.000 0.414 220 L N 4.671 125.879 121.223 -0.025 0.000 2.295 220 L HA 0.578 4.918 4.340 0.001 0.000 0.285 220 L C -0.216 176.695 176.870 0.070 0.000 1.035 220 L CA 0.091 54.952 54.840 0.036 0.000 0.806 220 L CB 1.657 43.737 42.059 0.034 0.000 1.214 220 L HN 0.628 nan 8.230 nan 0.000 0.426 221 Q N 3.035 122.899 119.800 0.106 0.000 2.330 221 Q HA 0.366 4.706 4.340 0.001 0.000 0.269 221 Q C -1.597 174.535 176.000 0.220 0.000 1.022 221 Q CA -0.572 55.276 55.803 0.074 0.000 0.796 221 Q CB 2.599 31.212 28.738 -0.208 0.000 1.271 221 Q HN 0.460 nan 8.270 nan 0.000 0.450 222 Y N 4.112 124.468 120.300 0.093 0.000 2.705 222 Y HA 0.273 4.824 4.550 0.001 0.000 0.355 222 Y C 0.175 176.109 175.900 0.057 0.000 1.039 222 Y CA -0.412 57.725 58.100 0.061 0.000 1.233 222 Y CB -0.158 38.293 38.460 -0.015 0.000 1.103 222 Y HN 0.683 nan 8.280 nan 0.000 0.624 223 V N 0.979 120.815 119.914 -0.129 0.000 0.685 223 V HA -0.517 3.603 4.120 0.001 0.000 0.092 223 V C 1.232 177.402 176.094 0.128 0.000 0.864 223 V CA 2.176 64.485 62.300 0.014 0.000 3.115 223 V CB -1.087 30.614 31.823 -0.203 0.000 0.240 223 V HN 0.749 nan 8.190 nan 0.000 0.180 224 D N 0.859 121.204 120.400 -0.092 0.000 2.349 224 D HA 0.142 4.783 4.640 0.001 0.000 0.214 224 D C 0.030 176.314 176.300 -0.026 0.000 1.063 224 D CA 0.410 54.331 54.000 -0.131 0.000 0.847 224 D CB -0.237 40.314 40.800 -0.415 0.000 0.933 224 D HN 0.703 nan 8.370 nan 0.000 0.513 225 D N 1.092 121.535 120.400 0.071 0.000 2.329 225 D HA 0.305 4.946 4.640 0.001 0.000 0.232 225 D C 0.014 176.497 176.300 0.304 0.000 1.088 225 D CA -0.324 53.786 54.000 0.183 0.000 0.835 225 D CB 2.009 42.914 40.800 0.176 0.000 1.078 225 D HN 0.137 nan 8.370 nan 0.000 0.495 226 L N 2.044 123.380 121.223 0.188 0.000 2.334 226 L HA 0.516 4.856 4.340 0.001 0.000 0.276 226 L C -0.523 176.233 176.870 -0.191 0.000 1.014 226 L CA -0.962 53.896 54.840 0.030 0.000 0.815 226 L CB 2.292 44.298 42.059 -0.088 0.000 1.268 226 L HN 0.098 nan 8.230 nan 0.000 0.428 227 L N 4.308 125.294 121.223 -0.395 0.000 2.406 227 L HA 0.551 4.891 4.340 0.001 0.000 0.272 227 L C -1.617 175.096 176.870 -0.261 0.000 0.980 227 L CA -0.531 53.956 54.840 -0.588 0.000 0.831 227 L CB 1.927 43.248 42.059 -1.230 0.000 1.253 227 L HN 0.519 nan 8.230 nan 0.000 0.406 228 L N 5.059 126.197 121.223 -0.141 0.000 2.322 228 L HA 0.850 5.191 4.340 0.001 0.000 0.281 228 L C -0.516 176.406 176.870 0.087 0.000 1.014 228 L CA -0.043 54.786 54.840 -0.019 0.000 0.815 228 L CB 1.612 43.662 42.059 -0.016 0.000 1.247 228 L HN 0.776 nan 8.230 nan 0.000 0.421 229 A N 4.232 127.138 122.820 0.143 0.000 2.343 229 A HA 0.972 5.292 4.320 0.001 0.000 0.316 229 A C -0.882 176.887 177.584 0.309 0.000 1.104 229 A CA 0.014 52.211 52.037 0.267 0.000 0.768 229 A CB 1.337 20.523 19.000 0.311 0.000 1.213 229 A HN 1.044 nan 8.150 nan 0.000 0.456 230 A N 0.806 123.785 122.820 0.265 0.000 2.435 230 A HA 0.762 5.082 4.320 0.001 0.000 0.296 230 A C 0.974 178.582 177.584 0.039 0.000 1.147 230 A CA 0.238 52.394 52.037 0.197 0.000 0.775 230 A CB 0.638 19.703 19.000 0.108 0.000 1.340 230 A HN 1.544 nan 8.150 nan 0.000 0.427 231 T N -1.927 112.517 114.554 -0.184 0.000 3.054 231 T HA 0.228 4.579 4.350 0.001 0.000 0.259 231 T C 0.768 175.444 174.700 -0.041 0.000 1.092 231 T CA 1.116 63.095 62.100 -0.203 0.000 1.121 231 T CB -0.509 68.163 68.868 -0.327 0.000 0.912 231 T HN 1.515 nan 8.240 nan 0.000 0.489 232 S N -0.426 115.168 115.700 -0.177 0.000 2.595 232 S HA 0.469 4.940 4.470 0.001 0.000 0.281 232 S C 0.641 174.714 174.600 -0.877 0.000 1.117 232 S CA -0.720 57.194 58.200 -0.476 0.000 0.873 232 S CB 2.345 65.363 63.200 -0.303 0.000 1.108 232 S HN 0.231 nan 8.310 nan 0.000 0.477 233 E N -0.070 119.178 120.200 -1.587 0.000 2.110 233 E HA -0.179 4.172 4.350 0.001 0.000 0.193 233 E C 1.663 177.943 176.600 -0.533 0.000 0.988 233 E CA 1.247 56.770 56.400 -1.462 0.000 0.804 233 E CB -0.173 28.522 29.700 -1.674 0.000 0.745 233 E HN 0.608 nan 8.360 nan 0.000 0.458 234 L N 1.604 122.591 121.223 -0.392 0.000 1.994 234 L HA -0.170 4.170 4.340 0.001 0.000 0.208 234 L C 1.585 178.400 176.870 -0.092 0.000 1.071 234 L CA 2.259 56.994 54.840 -0.174 0.000 0.745 234 L CB -0.596 41.378 42.059 -0.141 0.000 0.892 234 L HN 0.059 nan 8.230 nan 0.000 0.431 235 D N -1.198 119.134 120.400 -0.112 0.000 2.182 235 D HA -0.237 4.403 4.640 0.001 0.000 0.201 235 D C 2.371 178.682 176.300 0.017 0.000 0.986 235 D CA 1.438 55.419 54.000 -0.032 0.000 0.847 235 D CB -0.617 40.158 40.800 -0.042 0.000 0.942 235 D HN 0.534 nan 8.370 nan 0.000 0.467 236 C N 0.319 119.613 119.300 -0.010 0.000 2.457 236 C HA -0.060 4.401 4.460 0.001 0.000 0.278 236 C C 2.475 177.533 174.990 0.113 0.000 1.309 236 C CA 0.633 59.689 59.018 0.064 0.000 1.735 236 C CB -0.914 26.887 27.740 0.103 0.000 1.992 236 C HN 0.313 nan 8.230 nan 0.000 0.493 237 Q N -0.234 119.649 119.800 0.139 0.000 2.046 237 Q HA -0.211 4.129 4.340 0.001 0.000 0.200 237 Q C 2.347 178.550 176.000 0.338 0.000 0.975 237 Q CA 1.757 57.764 55.803 0.340 0.000 0.836 237 Q CB -0.214 28.680 28.738 0.261 0.000 0.896 237 Q HN 0.726 nan 8.270 nan 0.000 0.428 238 Q N -0.436 119.474 119.800 0.184 0.000 2.119 238 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 238 Q C 2.104 178.207 176.000 0.171 0.000 0.972 238 Q CA 1.190 57.093 55.803 0.167 0.000 0.847 238 Q CB -0.174 28.631 28.738 0.112 0.000 0.903 238 Q HN 0.472 nan 8.270 nan 0.000 0.433 239 G N 0.006 108.884 108.800 0.130 0.000 2.394 239 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 239 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 239 G C 1.376 176.328 174.900 0.087 0.000 1.165 239 G CA 1.161 46.303 45.100 0.070 0.000 0.784 239 G HN 0.243 nan 8.290 nan 0.000 0.535 240 T N 0.710 115.320 114.554 0.093 0.000 2.746 240 T HA -0.065 4.285 4.350 0.001 0.000 0.267 240 T C 2.480 177.187 174.700 0.012 0.000 1.039 240 T CA 0.988 63.083 62.100 -0.009 0.000 1.142 240 T CB -0.123 68.653 68.868 -0.154 0.000 0.866 240 T HN 0.237 nan 8.240 nan 0.000 0.444 241 R N 1.053 121.695 120.500 0.236 0.000 2.080 241 R HA -0.044 4.296 4.340 0.001 0.000 0.236 241 R C 2.858 179.103 176.300 -0.093 0.000 1.137 241 R CA 1.470 57.610 56.100 0.068 0.000 0.943 241 R CB -0.605 29.911 30.300 0.360 0.000 0.846 241 R HN 0.377 nan 8.270 nan 0.000 0.431 242 A N 1.315 124.189 122.820 0.090 0.000 1.902 242 A HA -0.171 4.149 4.320 0.001 0.000 0.217 242 A C 2.122 179.761 177.584 0.092 0.000 1.181 242 A CA 1.169 53.309 52.037 0.171 0.000 0.623 242 A CB -0.510 18.643 19.000 0.256 0.000 0.818 242 A HN 0.239 nan 8.150 nan 0.000 0.443 243 L N -0.208 120.977 121.223 -0.062 0.000 2.017 243 L HA -0.102 4.238 4.340 0.001 0.000 0.208 243 L C 2.312 178.938 176.870 -0.407 0.000 1.073 243 L CA 1.698 56.242 54.840 -0.492 0.000 0.745 243 L CB -0.552 41.148 42.059 -0.598 0.000 0.894 243 L HN 0.409 nan 8.230 nan 0.000 0.432 244 L N -0.936 120.020 121.223 -0.445 0.000 2.046 244 L HA -0.236 4.104 4.340 0.001 0.000 0.208 244 L C 2.657 179.305 176.870 -0.369 0.000 1.077 244 L CA 1.509 56.014 54.840 -0.558 0.000 0.747 244 L CB -0.663 40.852 42.059 -0.907 0.000 0.896 244 L HN 0.384 nan 8.230 nan 0.000 0.432 245 Q N -0.012 119.631 119.800 -0.263 0.000 2.061 245 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 245 Q C 2.067 178.071 176.000 0.007 0.000 0.984 245 Q CA 2.626 58.438 55.803 0.015 0.000 0.846 245 Q CB -0.476 28.355 28.738 0.156 0.000 0.902 245 Q HN 0.367 nan 8.270 nan 0.000 0.421 246 T N 0.971 115.516 114.554 -0.015 0.000 2.708 246 T HA -0.103 4.248 4.350 0.001 0.000 0.266 246 T C 1.780 176.471 174.700 -0.015 0.000 1.037 246 T CA 1.450 63.556 62.100 0.011 0.000 1.146 246 T CB -0.353 68.527 68.868 0.021 0.000 0.865 246 T HN 0.226 nan 8.240 nan 0.000 0.435 247 L N 0.678 121.844 121.223 -0.095 0.000 2.012 247 L HA -0.073 4.268 4.340 0.001 0.000 0.210 247 L C 3.017 179.907 176.870 0.034 0.000 1.073 247 L CA 1.514 56.347 54.840 -0.012 0.000 0.748 247 L CB -1.099 40.883 42.059 -0.127 0.000 0.891 247 L HN 0.375 nan 8.230 nan 0.000 0.431 248 G N -0.090 108.685 108.800 -0.042 0.000 2.459 248 G HA2 -0.289 3.671 3.960 0.001 0.000 0.217 248 G HA3 -0.289 3.671 3.960 0.001 0.000 0.217 248 G C 1.375 176.281 174.900 0.010 0.000 1.183 248 G CA 0.896 45.985 45.100 -0.018 0.000 0.776 248 G HN 0.337 nan 8.290 nan 0.000 0.552 249 N N 0.568 119.282 118.700 0.024 0.000 2.149 249 N HA -0.049 4.691 4.740 0.001 0.000 0.188 249 N C 2.209 177.726 175.510 0.012 0.000 1.019 249 N CA 0.738 53.805 53.050 0.028 0.000 0.857 249 N CB -0.280 38.234 38.487 0.046 0.000 0.997 249 N HN 0.310 nan 8.380 nan 0.000 0.426 250 L N -0.537 120.701 121.223 0.024 0.000 2.395 250 L HA 0.064 4.404 4.340 0.001 0.000 0.218 250 L C 1.346 178.104 176.870 -0.187 0.000 1.130 250 L CA 0.675 55.510 54.840 -0.007 0.000 0.826 250 L CB -0.203 41.945 42.059 0.148 0.000 0.941 250 L HN 0.279 nan 8.230 nan 0.000 0.451 251 G N -1.963 106.738 108.800 -0.164 0.000 2.154 251 G HA2 -0.242 3.718 3.960 0.001 0.000 0.186 251 G HA3 -0.242 3.718 3.960 0.001 0.000 0.186 251 G C -0.173 174.546 174.900 -0.301 0.000 1.000 251 G CA -0.651 44.309 45.100 -0.234 0.000 0.664 251 G HN 0.145 nan 8.290 nan 0.000 0.513 252 Y N 0.389 120.701 120.300 0.020 0.000 2.403 252 Y HA 0.841 5.392 4.550 0.001 0.000 0.323 252 Y C 0.926 176.825 175.900 -0.002 0.000 1.226 252 Y CA -0.833 57.289 58.100 0.035 0.000 1.235 252 Y CB 0.954 39.433 38.460 0.032 0.000 1.248 252 Y HN -0.004 nan 8.280 nan 0.000 0.489 253 R N 1.175 121.779 120.500 0.174 0.000 2.532 253 R HA 0.703 5.043 4.340 0.001 0.000 0.297 253 R C -1.146 175.201 176.300 0.079 0.000 0.984 253 R CA -1.072 55.082 56.100 0.090 0.000 0.884 253 R CB 1.772 32.132 30.300 0.100 0.000 1.182 253 R HN 0.764 nan 8.270 nan 0.000 0.442 254 A N 1.468 124.314 122.820 0.043 0.000 2.303 254 A HA 0.400 4.721 4.320 0.001 0.000 0.317 254 A C 0.124 177.902 177.584 0.324 0.000 1.149 254 A CA -0.434 51.665 52.037 0.103 0.000 0.822 254 A CB 1.169 20.146 19.000 -0.038 0.000 1.131 254 A HN 0.580 nan 8.150 nan 0.000 0.493 255 S N 1.583 117.431 115.700 0.247 0.000 2.443 255 S HA 0.352 4.822 4.470 0.001 0.000 0.284 255 S C 1.248 175.996 174.600 0.247 0.000 1.206 255 S CA -0.051 58.276 58.200 0.212 0.000 1.074 255 S CB 0.235 63.488 63.200 0.089 0.000 0.963 255 S HN 1.301 nan 8.310 nan 0.000 0.501 256 A N 5.832 128.740 122.820 0.146 0.000 1.969 256 A HA -0.042 4.278 4.320 0.001 0.000 0.218 256 A C 2.119 179.542 177.584 -0.269 0.000 1.169 256 A CA 1.459 53.246 52.037 -0.417 0.000 0.635 256 A CB -0.492 18.084 19.000 -0.707 0.000 0.810 256 A HN 0.888 nan 8.150 nan 0.000 0.445 257 K N 0.173 120.504 120.400 -0.116 0.000 2.026 257 K HA -0.152 4.168 4.320 0.001 0.000 0.208 257 K C 1.497 178.061 176.600 -0.061 0.000 1.048 257 K CA 1.752 57.989 56.287 -0.083 0.000 0.929 257 K CB -0.167 32.308 32.500 -0.041 0.000 0.713 257 K HN 0.428 nan 8.250 nan 0.000 0.439 258 K N 0.238 120.622 120.400 -0.026 0.000 2.444 258 K HA 0.151 4.471 4.320 0.001 0.000 0.193 258 K C 0.215 176.813 176.600 -0.003 0.000 1.024 258 K CA 0.008 56.288 56.287 -0.011 0.000 1.077 258 K CB 0.542 33.044 32.500 0.003 0.000 0.833 258 K HN 0.148 nan 8.250 nan 0.000 0.517 259 A N 2.104 124.920 122.820 -0.007 0.000 2.546 259 A HA -0.037 4.283 4.320 0.001 0.000 0.243 259 A C -0.350 177.212 177.584 -0.037 0.000 1.063 259 A CA 0.373 52.417 52.037 0.012 0.000 0.757 259 A CB 0.059 19.080 19.000 0.034 0.000 0.991 259 A HN 0.258 nan 8.150 nan 0.000 0.503 260 Q N 1.897 121.679 119.800 -0.030 0.000 2.381 260 Q HA 0.500 4.840 4.340 0.001 0.000 0.263 260 Q C -1.141 174.814 176.000 -0.075 0.000 1.030 260 Q CA 0.043 55.822 55.803 -0.039 0.000 0.772 260 Q CB 1.590 30.323 28.738 -0.009 0.000 1.232 260 Q HN 0.725 nan 8.270 nan 0.000 0.476 261 I N 1.119 121.611 120.570 -0.130 0.000 2.354 261 I HA 0.204 4.375 4.170 0.001 0.000 0.292 261 I C 0.123 176.184 176.117 -0.094 0.000 0.989 261 I CA -0.906 60.252 61.300 -0.237 0.000 1.188 261 I CB 1.631 39.277 38.000 -0.589 0.000 1.342 261 I HN 0.761 nan 8.210 nan 0.000 0.457 262 C N 4.836 124.123 119.300 -0.022 0.000 3.563 262 C HA -0.160 4.300 4.460 0.001 0.000 0.284 262 C C 0.565 175.705 174.990 0.251 0.000 1.356 262 C CA 0.236 59.362 59.018 0.181 0.000 2.166 262 C CB -2.669 25.198 27.740 0.211 0.000 1.399 262 C HN 0.665 nan 8.230 nan 0.000 0.583 263 Q N -0.118 119.752 119.800 0.118 0.000 2.297 263 Q HA 0.379 4.719 4.340 0.001 0.000 0.268 263 Q C 0.716 176.617 176.000 -0.164 0.000 1.045 263 Q CA -0.559 55.252 55.803 0.013 0.000 0.861 263 Q CB 1.268 30.018 28.738 0.020 0.000 1.344 263 Q HN 0.551 nan 8.270 nan 0.000 0.452 264 K N 0.264 120.453 120.400 -0.353 0.000 2.404 264 K HA 0.075 4.396 4.320 0.001 0.000 0.194 264 K C 0.229 176.739 176.600 -0.149 0.000 1.023 264 K CA 0.244 56.210 56.287 -0.534 0.000 1.094 264 K CB 0.773 32.832 32.500 -0.735 0.000 0.841 264 K HN 0.455 nan 8.250 nan 0.000 0.523 265 Q N 1.420 121.202 119.800 -0.029 0.000 2.263 265 Q HA 0.304 4.644 4.340 0.001 0.000 0.266 265 Q C -1.561 174.472 176.000 0.054 0.000 1.002 265 Q CA -0.591 55.236 55.803 0.039 0.000 0.790 265 Q CB 2.005 30.737 28.738 -0.011 0.000 1.272 265 Q HN 0.014 nan 8.270 nan 0.000 0.435 266 V N 0.154 120.102 119.914 0.056 0.000 3.114 266 V HA 0.659 4.779 4.120 0.001 0.000 0.308 266 V C -1.443 174.656 176.094 0.008 0.000 1.168 266 V CA -1.119 61.196 62.300 0.024 0.000 1.015 266 V CB 2.165 34.001 31.823 0.021 0.000 1.050 266 V HN 0.695 nan 8.190 nan 0.000 0.433 267 K N 2.377 122.794 120.400 0.028 0.000 2.253 267 K HA 0.597 4.918 4.320 0.001 0.000 0.277 267 K C -1.775 174.894 176.600 0.115 0.000 1.053 267 K CA -0.393 55.920 56.287 0.043 0.000 0.892 267 K CB 1.472 33.982 32.500 0.016 0.000 1.102 267 K HN 0.774 nan 8.250 nan 0.000 0.469 268 Y N 3.356 123.625 120.300 -0.050 0.000 2.386 268 Y HA 0.197 4.748 4.550 0.001 0.000 0.334 268 Y C -0.060 175.838 175.900 -0.003 0.000 1.002 268 Y CA -1.223 56.844 58.100 -0.054 0.000 1.068 268 Y CB 0.810 39.202 38.460 -0.114 0.000 1.203 268 Y HN 0.603 nan 8.280 nan 0.000 0.443 269 L N 6.488 127.428 121.223 -0.472 0.000 3.739 269 L HA -0.335 4.005 4.340 0.001 0.000 0.442 269 L C 1.134 177.886 176.870 -0.196 0.000 1.241 269 L CA 1.187 55.766 54.840 -0.435 0.000 0.819 269 L CB -1.743 39.901 42.059 -0.692 0.000 1.679 269 L HN 1.199 nan 8.230 nan 0.000 0.889 270 G N -2.362 106.334 108.800 -0.173 0.000 2.205 270 G HA2 -0.350 3.610 3.960 0.001 0.000 0.261 270 G HA3 -0.350 3.610 3.960 0.001 0.000 0.261 270 G C 0.029 174.756 174.900 -0.288 0.000 0.980 270 G CA 0.562 45.518 45.100 -0.240 0.000 0.632 270 G HN 0.479 nan 8.290 nan 0.000 0.533 271 Y N -1.051 119.176 120.300 -0.121 0.000 2.453 271 Y HA 0.704 5.254 4.550 0.001 0.000 0.326 271 Y C 0.339 176.197 175.900 -0.070 0.000 1.186 271 Y CA -1.071 56.973 58.100 -0.094 0.000 1.200 271 Y CB 1.596 39.990 38.460 -0.110 0.000 1.247 271 Y HN 0.191 nan 8.280 nan 0.000 0.482 272 L N 3.411 124.699 121.223 0.108 0.000 2.298 272 L HA 0.443 4.783 4.340 0.001 0.000 0.284 272 L C -1.651 175.232 176.870 0.023 0.000 1.013 272 L CA -0.580 54.285 54.840 0.041 0.000 0.824 272 L CB 0.479 42.548 42.059 0.016 0.000 1.221 272 L HN 0.388 nan 8.230 nan 0.000 0.418 273 L N 5.605 126.807 121.223 -0.035 0.000 2.278 273 L HA 0.500 4.840 4.340 0.001 0.000 0.287 273 L C -0.068 176.809 176.870 0.013 0.000 1.072 273 L CA 0.057 54.835 54.840 -0.104 0.000 0.819 273 L CB 0.298 42.103 42.059 -0.424 0.000 1.176 273 L HN 0.704 nan 8.230 nan 0.000 0.435 274 K N 2.728 123.149 120.400 0.035 0.000 2.542 274 K HA 0.271 4.591 4.320 0.001 0.000 0.259 274 K C -0.325 176.293 176.600 0.030 0.000 0.932 274 K CA -0.495 55.818 56.287 0.044 0.000 0.820 274 K CB 1.467 33.974 32.500 0.012 0.000 1.345 274 K HN 0.581 nan 8.250 nan 0.000 0.432 275 E N 1.645 121.850 120.200 0.008 0.000 2.403 275 E HA -0.288 4.062 4.350 0.001 0.000 0.241 275 E C 0.454 177.062 176.600 0.014 0.000 1.201 275 E CA 0.782 57.177 56.400 -0.008 0.000 0.721 275 E CB -1.642 28.051 29.700 -0.012 0.000 1.245 275 E HN 1.097 nan 8.360 nan 0.000 0.392 276 G N -0.630 108.202 108.800 0.053 0.000 2.155 276 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 276 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 276 G C 0.125 175.037 174.900 0.019 0.000 0.983 276 G CA 0.662 45.800 45.100 0.062 0.000 0.676 276 G HN 0.239 nan 8.290 nan 0.000 0.528 277 Q N -0.137 119.667 119.800 0.007 0.000 2.222 277 Q HA 0.746 5.086 4.340 0.001 0.000 0.252 277 Q C 1.056 177.031 176.000 -0.042 0.000 0.926 277 Q CA -0.239 55.555 55.803 -0.015 0.000 0.899 277 Q CB 1.306 30.043 28.738 -0.001 0.000 1.250 277 Q HN 0.612 nan 8.270 nan 0.000 0.441 278 R N 0.000 120.459 120.500 -0.068 0.000 2.786 278 R HA 0.000 4.340 4.340 0.001 0.000 0.208 278 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 278 R CB 0.000 30.316 30.300 0.027 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535