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 2hp5_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ VFKWDGKPRA MKQWERDLTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNXXX XXXXXGLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.288 176.300 -0.020 0.000 1.140 19 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 19 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 20 G N 0.615 109.408 108.800 -0.013 0.000 3.102 20 G HA2 -0.193 3.801 3.960 0.057 0.000 0.200 20 G HA3 -0.193 3.801 3.960 0.057 0.000 0.200 20 G C -0.076 174.821 174.900 -0.005 0.000 1.685 20 G CA 0.117 45.211 45.100 -0.010 0.000 1.299 20 G HN 0.653 nan 8.290 nan 0.000 0.576 21 S N 0.253 115.952 115.700 -0.002 0.000 2.561 21 S HA 0.715 5.219 4.470 0.057 0.000 0.303 21 S C -1.055 173.548 174.600 0.006 0.000 1.110 21 S CA -0.135 58.065 58.200 0.001 0.000 1.034 21 S CB 1.310 64.510 63.200 -0.000 0.000 1.010 21 S HN 1.450 nan 8.310 nan 0.000 0.482 22 I N 4.373 124.946 120.570 0.005 0.000 2.433 22 I HA 0.615 4.819 4.170 0.057 0.000 0.292 22 I C -0.519 175.595 176.117 -0.004 0.000 1.001 22 I CA 0.301 61.606 61.300 0.009 0.000 1.119 22 I CB 2.040 40.051 38.000 0.019 0.000 1.289 22 I HN 0.585 nan 8.210 nan 0.000 0.438 23 T N 5.857 120.402 114.554 -0.015 0.000 2.855 23 T HA 0.362 4.746 4.350 0.057 0.000 0.281 23 T C -0.609 174.040 174.700 -0.085 0.000 1.007 23 T CA -0.485 61.589 62.100 -0.045 0.000 1.009 23 T CB 1.226 70.065 68.868 -0.047 0.000 0.983 23 T HN 0.633 nan 8.240 nan 0.000 0.455 24 E N 2.046 122.188 120.200 -0.096 0.000 2.227 24 E HA 0.206 4.590 4.350 0.057 0.000 0.282 24 E C -0.378 176.090 176.600 -0.219 0.000 1.015 24 E CA -0.462 55.861 56.400 -0.128 0.000 0.823 24 E CB 0.484 30.138 29.700 -0.076 0.000 1.081 24 E HN 0.410 nan 8.360 nan 0.000 0.396 25 N N 3.304 121.786 118.700 -0.364 0.000 2.918 25 N HA 0.027 4.801 4.740 0.057 0.000 0.270 25 N C 0.187 175.488 175.510 -0.348 0.000 1.536 25 N CA -0.011 52.717 53.050 -0.538 0.000 0.877 25 N CB 0.696 38.437 38.487 -1.244 0.000 1.190 25 N HN 0.546 nan 8.380 nan 0.000 0.492 26 T N -2.350 112.119 114.554 -0.142 0.000 2.996 26 T HA -0.186 4.198 4.350 0.057 0.000 0.271 26 T C 1.852 176.587 174.700 0.058 0.000 1.126 26 T CA 1.497 63.585 62.100 -0.020 0.000 1.103 26 T CB -0.192 68.668 68.868 -0.013 0.000 0.870 26 T HN 0.333 nan 8.240 nan 0.000 0.528 27 S N -0.328 115.397 115.700 0.041 0.000 2.453 27 S HA -0.071 4.433 4.470 0.057 0.000 0.231 27 S C 1.623 176.414 174.600 0.319 0.000 1.005 27 S CA 0.070 58.353 58.200 0.138 0.000 0.949 27 S CB -0.808 62.458 63.200 0.110 0.000 0.774 27 S HN 0.621 nan 8.310 nan 0.000 0.510 28 W N 2.858 124.250 121.300 0.154 0.000 2.374 28 W HA 0.144 4.839 4.660 0.059 0.000 0.288 28 W C 2.091 178.802 176.519 0.320 0.000 1.218 28 W CA -0.117 57.363 57.345 0.225 0.000 1.245 28 W CB -1.434 28.218 29.460 0.319 0.000 1.126 28 W HN 0.376 nan 8.180 nan 0.000 0.545 29 N N 1.050 120.054 118.700 0.507 0.000 2.430 29 N HA -0.175 4.599 4.740 0.057 0.000 0.186 29 N C 1.711 177.430 175.510 0.348 0.000 1.032 29 N CA 1.686 54.994 53.050 0.431 0.000 0.893 29 N CB -0.289 38.315 38.487 0.195 0.000 0.957 29 N HN 0.462 nan 8.380 nan 0.000 0.442 30 K N 0.847 121.402 120.400 0.258 0.000 2.057 30 K HA -0.085 4.269 4.320 0.057 0.000 0.207 30 K C 1.353 178.026 176.600 0.122 0.000 1.049 30 K CA 0.986 57.369 56.287 0.159 0.000 0.931 30 K CB -0.030 32.541 32.500 0.117 0.000 0.714 30 K HN -0.070 nan 8.250 nan 0.000 0.440 31 E N 0.809 121.065 120.200 0.095 0.000 2.051 31 E HA -0.138 4.246 4.350 0.057 0.000 0.192 31 E C 1.998 178.557 176.600 -0.069 0.000 0.991 31 E CA 1.237 57.597 56.400 -0.067 0.000 0.799 31 E CB -0.445 29.113 29.700 -0.236 0.000 0.748 31 E HN 0.363 nan 8.360 nan 0.000 0.449 32 F N 1.589 121.574 119.950 0.058 0.000 2.069 32 F HA -0.193 4.368 4.527 0.056 0.000 0.298 32 F C 2.773 178.600 175.800 0.046 0.000 1.113 32 F CA 1.387 59.430 58.000 0.073 0.000 1.214 32 F CB -0.621 38.443 39.000 0.107 0.000 0.978 32 F HN -0.084 nan 8.300 nan 0.000 0.474 33 S N -0.373 115.478 115.700 0.250 0.000 2.402 33 S HA -0.105 4.399 4.470 0.057 0.000 0.229 33 S C 2.222 176.871 174.600 0.083 0.000 1.021 33 S CA 0.852 59.137 58.200 0.142 0.000 0.974 33 S CB -0.568 62.703 63.200 0.118 0.000 0.800 33 S HN 0.361 nan 8.310 nan 0.000 0.484 34 A N 1.071 123.927 122.820 0.060 0.000 2.067 34 A HA -0.019 4.335 4.320 0.057 0.000 0.219 34 A C 1.686 179.272 177.584 0.003 0.000 1.158 34 A CA 0.938 52.986 52.037 0.019 0.000 0.661 34 A CB -0.076 18.922 19.000 -0.003 0.000 0.801 34 A HN 0.322 nan 8.150 nan 0.000 0.452 35 E N -1.270 118.936 120.200 0.011 0.000 2.501 35 E HA 0.365 4.749 4.350 0.057 0.000 0.201 35 E C 0.588 177.207 176.600 0.032 0.000 1.016 35 E CA 0.485 56.884 56.400 -0.002 0.000 0.920 35 E CB 0.073 29.750 29.700 -0.039 0.000 1.023 35 E HN 0.713 nan 8.360 nan 0.000 0.474 36 A N 0.764 123.618 122.820 0.057 0.000 2.687 36 A HA -0.182 4.172 4.320 0.057 0.000 0.299 36 A C 0.179 177.813 177.584 0.083 0.000 1.497 36 A CA 0.627 52.703 52.037 0.064 0.000 0.751 36 A CB -2.088 16.934 19.000 0.037 0.000 1.048 36 A HN 0.076 nan 8.150 nan 0.000 0.464 37 V N 0.591 120.591 119.914 0.144 0.000 2.417 37 V HA 0.279 4.433 4.120 0.057 0.000 0.291 37 V C 0.354 176.576 176.094 0.214 0.000 1.024 37 V CA -0.468 61.940 62.300 0.181 0.000 0.861 37 V CB 1.767 33.728 31.823 0.230 0.000 0.985 37 V HN 0.633 nan 8.190 nan 0.000 0.436 38 N N 3.687 122.445 118.700 0.098 0.000 2.406 38 N HA 0.639 5.413 4.740 0.057 0.000 0.251 38 N C 0.208 175.692 175.510 -0.043 0.000 1.069 38 N CA -0.077 52.977 53.050 0.007 0.000 0.947 38 N CB 1.412 39.885 38.487 -0.024 0.000 1.111 38 N HN 0.895 nan 8.380 nan 0.000 0.497 39 G N 0.290 109.002 108.800 -0.147 0.000 2.682 39 G HA2 0.585 4.579 3.960 0.057 0.000 0.303 39 G HA3 0.585 4.579 3.960 0.057 0.000 0.303 39 G C -1.824 172.821 174.900 -0.425 0.000 1.341 39 G CA -0.390 44.567 45.100 -0.239 0.000 0.784 39 G HN 0.380 nan 8.290 nan 0.000 0.497 40 V N -0.053 119.704 119.914 -0.261 0.000 2.733 40 V HA 0.712 4.866 4.120 0.057 0.000 0.306 40 V C -1.865 174.431 176.094 0.336 0.000 1.084 40 V CA -0.863 61.419 62.300 -0.031 0.000 0.905 40 V CB 1.542 33.361 31.823 -0.007 0.000 1.010 40 V HN 0.799 nan 8.190 nan 0.000 0.424 41 F N 6.715 126.963 119.950 0.496 0.000 2.436 41 F HA 0.805 5.364 4.527 0.053 0.000 0.340 41 F C -0.536 175.568 175.800 0.507 0.000 1.113 41 F CA -0.640 57.701 58.000 0.568 0.000 1.022 41 F CB 1.869 41.201 39.000 0.553 0.000 1.128 41 F HN 0.312 nan 8.300 nan 0.000 0.466 42 V N 7.248 127.100 119.914 -0.103 0.000 2.487 42 V HA 0.514 4.668 4.120 0.057 0.000 0.298 42 V C -1.154 174.717 176.094 -0.371 0.000 1.028 42 V CA -0.787 61.465 62.300 -0.080 0.000 0.860 42 V CB 1.492 33.370 31.823 0.092 0.000 0.991 42 V HN 0.653 nan 8.190 nan 0.000 0.427 43 L N 5.679 126.828 121.223 -0.124 0.000 2.385 43 L HA 0.837 5.211 4.340 0.057 0.000 0.273 43 L C -0.782 176.214 176.870 0.210 0.000 0.990 43 L CA 0.005 54.850 54.840 0.009 0.000 0.821 43 L CB 1.644 43.765 42.059 0.103 0.000 1.279 43 L HN 0.827 nan 8.230 nan 0.000 0.412 44 c N 3.556 122.321 118.600 0.275 0.000 2.431 44 c HA 0.517 5.121 4.570 0.057 0.000 0.321 44 c C -0.120 174.139 174.090 0.281 0.000 1.202 44 c CA -1.335 55.160 56.329 0.276 0.000 1.398 44 c CB 1.268 43.928 42.510 0.250 0.000 2.047 44 c HN 0.826 nan 8.230 nan 0.000 0.465 45 K N 1.422 121.922 120.400 0.166 0.000 2.276 45 K HA 0.214 4.568 4.320 0.057 0.000 0.283 45 K C 1.186 177.789 176.600 0.004 0.000 1.044 45 K CA -0.047 56.191 56.287 -0.082 0.000 0.944 45 K CB 0.856 33.317 32.500 -0.064 0.000 1.012 45 K HN 0.764 nan 8.250 nan 0.000 0.472 46 S N 1.538 117.209 115.700 -0.049 0.000 2.382 46 S HA -0.121 4.383 4.470 0.057 0.000 0.228 46 S C 1.397 176.035 174.600 0.063 0.000 1.027 46 S CA 1.870 60.161 58.200 0.152 0.000 0.991 46 S CB -0.090 63.201 63.200 0.151 0.000 0.823 46 S HN 0.780 nan 8.310 nan 0.000 0.469 47 S N -0.040 115.656 115.700 -0.006 0.000 2.607 47 S HA 0.110 4.614 4.470 0.057 0.000 0.224 47 S C 1.615 176.219 174.600 0.007 0.000 0.969 47 S CA 0.796 58.996 58.200 -0.000 0.000 0.927 47 S CB -0.027 63.163 63.200 -0.016 0.000 0.772 47 S HN 0.417 nan 8.310 nan 0.000 0.533 48 S N 1.407 117.117 115.700 0.017 0.000 2.468 48 S HA 0.163 4.667 4.470 0.057 0.000 0.226 48 S C 0.735 175.349 174.600 0.022 0.000 1.051 48 S CA 0.387 58.602 58.200 0.025 0.000 0.943 48 S CB -0.474 62.752 63.200 0.043 0.000 0.810 48 S HN 0.353 nan 8.310 nan 0.000 0.509 49 K N 1.489 121.902 120.400 0.022 0.000 3.035 49 K HA -0.142 4.212 4.320 0.057 0.000 0.262 49 K C -0.846 175.759 176.600 0.010 0.000 1.024 49 K CA 0.851 57.142 56.287 0.005 0.000 0.748 49 K CB -1.930 30.566 32.500 -0.006 0.000 1.247 49 K HN 0.597 nan 8.250 nan 0.000 0.482 50 S N -1.871 113.845 115.700 0.027 0.000 2.543 50 S HA 0.657 5.161 4.470 0.057 0.000 0.273 50 S C -0.198 174.435 174.600 0.056 0.000 1.152 50 S CA -0.731 57.487 58.200 0.030 0.000 0.910 50 S CB 1.197 64.411 63.200 0.024 0.000 1.105 50 S HN 0.184 nan 8.310 nan 0.000 0.465 51 c N 2.283 120.916 118.600 0.055 0.000 2.401 51 c HA 1.025 5.629 4.570 0.057 0.000 0.356 51 c C 0.912 175.044 174.090 0.071 0.000 1.192 51 c CA -0.188 56.192 56.329 0.085 0.000 2.028 51 c CB 0.921 43.480 42.510 0.081 0.000 2.344 51 c HN 1.211 nan 8.230 nan 0.000 0.525 52 A N 0.878 123.762 122.820 0.108 0.000 2.354 52 A HA 0.935 5.288 4.320 0.057 0.000 0.321 52 A C -0.371 177.275 177.584 0.104 0.000 1.125 52 A CA -0.283 51.771 52.037 0.027 0.000 0.799 52 A CB 1.633 20.610 19.000 -0.038 0.000 1.293 52 A HN 0.901 nan 8.150 nan 0.000 0.452 53 T N -1.092 113.443 114.554 -0.031 0.000 2.739 53 T HA 0.313 4.697 4.350 0.057 0.000 0.303 53 T C 0.310 175.059 174.700 0.082 0.000 1.389 53 T CA 0.045 62.259 62.100 0.190 0.000 1.001 53 T CB 1.055 70.017 68.868 0.156 0.000 1.436 53 T HN 0.842 nan 8.240 nan 0.000 0.500 54 N N 0.834 119.734 118.700 0.333 0.000 2.409 54 N HA 0.048 4.822 4.740 0.057 0.000 0.174 54 N C -0.231 175.305 175.510 0.043 0.000 1.037 54 N CA 0.237 53.412 53.050 0.209 0.000 0.898 54 N CB 0.518 39.233 38.487 0.379 0.000 1.010 54 N HN 0.575 nan 8.380 nan 0.000 0.445 55 D N 0.436 120.854 120.400 0.031 0.000 2.542 55 D HA 0.245 4.919 4.640 0.057 0.000 0.252 55 D C 1.020 177.328 176.300 0.014 0.000 1.222 55 D CA -0.447 53.547 54.000 -0.011 0.000 0.895 55 D CB 2.120 42.886 40.800 -0.057 0.000 1.207 55 D HN -0.072 nan 8.370 nan 0.000 0.558 56 L N 2.656 123.881 121.223 0.003 0.000 2.017 56 L HA -0.154 4.219 4.340 0.057 0.000 0.208 56 L C 2.534 179.412 176.870 0.013 0.000 1.073 56 L CA 1.655 56.499 54.840 0.008 0.000 0.745 56 L CB -0.210 41.847 42.059 -0.004 0.000 0.894 56 L HN 0.462 nan 8.230 nan 0.000 0.432 57 A N -0.133 122.690 122.820 0.004 0.000 1.930 57 A HA -0.215 4.139 4.320 0.057 0.000 0.217 57 A C 2.391 179.984 177.584 0.016 0.000 1.175 57 A CA 1.628 53.667 52.037 0.004 0.000 0.627 57 A CB -0.490 18.508 19.000 -0.004 0.000 0.815 57 A HN 0.355 nan 8.150 nan 0.000 0.443 58 R N -0.430 120.084 120.500 0.024 0.000 2.193 58 R HA 0.103 4.477 4.340 0.057 0.000 0.213 58 R C 2.082 178.441 176.300 0.100 0.000 1.055 58 R CA 1.140 57.276 56.100 0.060 0.000 0.995 58 R CB -0.343 29.976 30.300 0.032 0.000 0.893 58 R HN 0.397 nan 8.270 nan 0.000 0.459 59 A N -0.190 122.679 122.820 0.082 0.000 1.902 59 A HA -0.088 4.266 4.320 0.057 0.000 0.217 59 A C 1.920 179.570 177.584 0.111 0.000 1.181 59 A CA 1.820 53.924 52.037 0.111 0.000 0.623 59 A CB -0.296 18.759 19.000 0.093 0.000 0.818 59 A HN 0.344 nan 8.150 nan 0.000 0.443 60 S N -1.016 114.723 115.700 0.066 0.000 2.577 60 S HA 0.146 4.650 4.470 0.057 0.000 0.219 60 S C 0.577 175.186 174.600 0.014 0.000 0.962 60 S CA -0.174 58.052 58.200 0.043 0.000 0.921 60 S CB -0.183 63.029 63.200 0.019 0.000 0.789 60 S HN 0.583 nan 8.310 nan 0.000 0.497 61 K N 2.444 122.852 120.400 0.015 0.000 2.205 61 K HA 0.164 4.518 4.320 0.057 0.000 0.279 61 K C -0.622 175.858 176.600 -0.200 0.000 1.027 61 K CA -0.242 55.976 56.287 -0.115 0.000 0.932 61 K CB 0.572 32.983 32.500 -0.148 0.000 1.032 61 K HN 0.109 nan 8.250 nan 0.000 0.466 62 E N 3.392 123.408 120.200 -0.306 0.000 2.200 62 E HA 0.174 4.558 4.350 0.057 0.000 0.283 62 E C -1.211 175.164 176.600 -0.376 0.000 1.015 62 E CA -0.483 55.801 56.400 -0.193 0.000 0.819 62 E CB 0.791 30.428 29.700 -0.106 0.000 1.081 62 E HN 0.424 nan 8.360 nan 0.000 0.397 63 Y N 0.710 121.135 120.300 0.208 0.000 2.536 63 Y HA 0.280 4.863 4.550 0.056 0.000 0.347 63 Y C 0.173 176.262 175.900 0.314 0.000 1.000 63 Y CA -1.247 56.985 58.100 0.220 0.000 1.051 63 Y CB 1.060 39.614 38.460 0.156 0.000 1.259 63 Y HN 0.316 nan 8.280 nan 0.000 0.468 64 L N 4.779 126.238 121.223 0.394 0.000 2.667 64 L HA -0.057 4.317 4.340 0.057 0.000 0.278 64 L C -1.328 175.816 176.870 0.457 0.000 1.217 64 L CA -0.781 54.237 54.840 0.297 0.000 0.935 64 L CB 0.244 42.422 42.059 0.200 0.000 1.193 64 L HN 0.516 nan 8.230 nan 0.000 0.493 65 P HA -0.163 nan 4.420 nan 0.000 0.223 65 P C 0.953 178.361 177.300 0.178 0.000 1.151 65 P CA 1.277 64.436 63.100 0.099 0.000 0.787 65 P CB 0.251 32.051 31.700 0.168 0.000 0.788 66 A N 0.439 123.391 122.820 0.219 0.000 5.483 66 A HA -0.301 4.053 4.320 0.057 0.000 0.309 66 A C 1.930 179.613 177.584 0.165 0.000 1.898 66 A CA 2.385 54.539 52.037 0.196 0.000 0.716 66 A CB -2.397 16.780 19.000 0.294 0.000 1.309 66 A HN 0.268 nan 8.150 nan 0.000 0.380 67 S N 0.121 115.928 115.700 0.177 0.000 2.474 67 S HA -0.036 4.468 4.470 0.057 0.000 0.235 67 S C 1.813 176.451 174.600 0.063 0.000 0.997 67 S CA 2.104 60.369 58.200 0.109 0.000 0.949 67 S CB -0.831 62.455 63.200 0.144 0.000 0.766 67 S HN 1.804 nan 8.310 nan 0.000 0.517 68 T N -0.485 114.123 114.554 0.091 0.000 3.007 68 T HA -0.029 4.355 4.350 0.057 0.000 0.270 68 T C 1.336 176.036 174.700 0.001 0.000 1.107 68 T CA 0.458 62.570 62.100 0.020 0.000 1.118 68 T CB -0.693 68.099 68.868 -0.127 0.000 0.889 68 T HN 0.354 nan 8.240 nan 0.000 0.506 69 F N 2.007 121.887 119.950 -0.117 0.000 2.451 69 F HA 0.228 4.792 4.527 0.062 0.000 0.299 69 F C 2.014 177.625 175.800 -0.315 0.000 1.101 69 F CA 0.526 58.402 58.000 -0.207 0.000 1.436 69 F CB -0.252 38.676 39.000 -0.118 0.000 1.074 69 F HN 0.069 nan 8.300 nan 0.000 0.553 70 K N 0.276 120.469 120.400 -0.346 0.000 2.360 70 K HA -0.125 4.229 4.320 0.057 0.000 0.201 70 K C 1.883 178.186 176.600 -0.495 0.000 1.046 70 K CA 1.204 57.065 56.287 -0.709 0.000 0.945 70 K CB -0.135 31.838 32.500 -0.878 0.000 0.750 70 K HN 0.397 nan 8.250 nan 0.000 0.464 71 I N 1.432 121.821 120.570 -0.301 0.000 2.141 71 I HA -0.160 4.044 4.170 0.057 0.000 0.236 71 I C -0.881 175.183 176.117 -0.089 0.000 1.071 71 I CA 0.805 62.056 61.300 -0.082 0.000 1.345 71 I CB -1.200 36.881 38.000 0.136 0.000 1.066 71 I HN 0.038 nan 8.210 nan 0.000 0.406 72 P HA -0.143 nan 4.420 nan 0.000 0.222 72 P C 0.983 178.045 177.300 -0.397 0.000 1.147 72 P CA 1.636 64.585 63.100 -0.251 0.000 0.790 72 P CB -0.347 30.819 31.700 -0.889 0.000 0.780 73 N N 0.215 118.538 118.700 -0.629 0.000 2.058 73 N HA -0.123 4.651 4.740 0.057 0.000 0.191 73 N C 1.933 177.426 175.510 -0.029 0.000 1.037 73 N CA 1.214 54.031 53.050 -0.388 0.000 0.848 73 N CB -0.297 37.977 38.487 -0.354 0.000 1.021 73 N HN -0.031 nan 8.380 nan 0.000 0.422 74 A N 0.539 123.416 122.820 0.095 0.000 2.019 74 A HA -0.075 4.279 4.320 0.057 0.000 0.219 74 A C 2.004 179.648 177.584 0.099 0.000 1.164 74 A CA 0.935 53.102 52.037 0.217 0.000 0.644 74 A CB -0.508 18.648 19.000 0.260 0.000 0.805 74 A HN 0.337 nan 8.150 nan 0.000 0.449 75 I N -0.605 120.013 120.570 0.080 0.000 2.277 75 I HA -0.172 4.032 4.170 0.057 0.000 0.243 75 I C 2.196 178.317 176.117 0.007 0.000 1.094 75 I CA 1.009 62.375 61.300 0.109 0.000 1.393 75 I CB -0.307 37.846 38.000 0.256 0.000 1.078 75 I HN 0.252 nan 8.210 nan 0.000 0.417 76 I N 0.991 121.479 120.570 -0.137 0.000 2.179 76 I HA -0.209 3.995 4.170 0.057 0.000 0.242 76 I C 2.721 178.654 176.117 -0.306 0.000 1.088 76 I CA 1.681 62.696 61.300 -0.475 0.000 1.357 76 I CB -1.048 36.604 38.000 -0.581 0.000 1.051 76 I HN 0.260 nan 8.210 nan 0.000 0.409 77 G N 1.128 109.842 108.800 -0.144 0.000 2.469 77 G HA2 -0.215 3.779 3.960 0.057 0.000 0.220 77 G HA3 -0.215 3.779 3.960 0.057 0.000 0.220 77 G C 1.725 176.602 174.900 -0.038 0.000 1.136 77 G CA 0.776 45.835 45.100 -0.069 0.000 0.759 77 G HN 0.262 nan 8.290 nan 0.000 0.562 78 L N -0.430 120.783 121.223 -0.018 0.000 2.023 78 L HA 0.056 4.430 4.340 0.057 0.000 0.205 78 L C 2.763 179.622 176.870 -0.017 0.000 1.073 78 L CA 1.251 56.090 54.840 -0.000 0.000 0.745 78 L CB -0.344 41.728 42.059 0.023 0.000 0.900 78 L HN 0.154 nan 8.230 nan 0.000 0.435 79 E N -0.052 120.123 120.200 -0.041 0.000 2.171 79 E HA -0.229 4.155 4.350 0.057 0.000 0.197 79 E C 1.965 178.557 176.600 -0.015 0.000 0.997 79 E CA 1.862 58.252 56.400 -0.017 0.000 0.810 79 E CB -0.088 29.591 29.700 -0.035 0.000 0.738 79 E HN 0.526 nan 8.360 nan 0.000 0.467 80 T N -4.340 110.164 114.554 -0.084 0.000 3.100 80 T HA 0.252 4.636 4.350 0.057 0.000 0.253 80 T C 1.570 176.266 174.700 -0.007 0.000 1.118 80 T CA 0.563 62.643 62.100 -0.033 0.000 1.058 80 T CB 0.252 69.075 68.868 -0.074 0.000 0.953 80 T HN 0.288 nan 8.240 nan 0.000 0.515 81 G N 0.545 109.341 108.800 -0.008 0.000 2.179 81 G HA2 -0.330 3.664 3.960 0.057 0.000 0.260 81 G HA3 -0.330 3.664 3.960 0.057 0.000 0.260 81 G C 0.951 175.850 174.900 -0.001 0.000 0.977 81 G CA 0.295 45.395 45.100 0.001 0.000 0.641 81 G HN 0.512 nan 8.290 nan 0.000 0.533 82 V N 0.590 120.501 119.914 -0.005 0.000 2.332 82 V HA -0.026 4.128 4.120 0.057 0.000 0.248 82 V C 1.735 177.846 176.094 0.028 0.000 1.055 82 V CA 2.078 64.380 62.300 0.004 0.000 1.038 82 V CB -0.233 31.584 31.823 -0.010 0.000 0.651 82 V HN 0.519 nan 8.190 nan 0.000 0.450 83 I N 0.689 121.278 120.570 0.033 0.000 2.312 83 I HA 0.143 4.347 4.170 0.057 0.000 0.291 83 I C 1.286 177.402 176.117 -0.002 0.000 1.031 83 I CA 0.066 61.393 61.300 0.045 0.000 1.293 83 I CB 1.132 39.191 38.000 0.099 0.000 1.403 83 I HN 0.072 nan 8.210 nan 0.000 0.484 84 K N 6.026 126.408 120.400 -0.030 0.000 2.025 84 K HA -0.120 4.234 4.320 0.057 0.000 0.207 84 K C 0.291 176.876 176.600 -0.026 0.000 1.049 84 K CA 1.576 57.848 56.287 -0.026 0.000 0.933 84 K CB 0.228 32.709 32.500 -0.031 0.000 0.714 84 K HN 0.879 nan 8.250 nan 0.000 0.438 85 N N -1.880 116.790 118.700 -0.049 0.000 3.277 85 N HA -0.062 4.712 4.740 0.057 0.000 0.278 85 N C -0.074 175.359 175.510 -0.128 0.000 1.544 85 N CA -0.462 52.545 53.050 -0.071 0.000 0.869 85 N CB 0.561 39.023 38.487 -0.043 0.000 1.584 85 N HN 0.025 nan 8.380 nan 0.000 0.564 86 E N -0.144 119.912 120.200 -0.239 0.000 2.204 86 E HA -0.224 4.160 4.350 0.057 0.000 0.194 86 E C 0.070 176.513 176.600 -0.261 0.000 0.989 86 E CA 1.559 57.799 56.400 -0.267 0.000 0.824 86 E CB -0.563 28.941 29.700 -0.325 0.000 0.756 86 E HN 0.793 nan 8.360 nan 0.000 0.477 87 H N 0.406 119.452 119.070 -0.039 0.000 2.539 87 H HA 0.149 4.739 4.556 0.057 0.000 0.267 87 H C 0.621 175.879 175.328 -0.117 0.000 0.982 87 H CA -0.095 55.920 56.048 -0.055 0.000 1.146 87 H CB 0.112 29.852 29.762 -0.037 0.000 1.382 87 H HN 0.166 nan 8.280 nan 0.000 0.577 88 Q N 2.117 121.845 119.800 -0.119 0.000 2.274 88 Q HA 0.093 4.467 4.340 0.057 0.000 0.280 88 Q C -0.686 175.032 176.000 -0.469 0.000 1.047 88 Q CA -0.323 55.309 55.803 -0.287 0.000 0.907 88 Q CB 0.648 29.154 28.738 -0.386 0.000 1.171 88 Q HN 0.164 nan 8.270 nan 0.000 0.381 89 V N 4.866 124.567 119.914 -0.354 0.000 2.465 89 V HA 0.258 4.412 4.120 0.057 0.000 0.279 89 V C -0.424 175.431 176.094 -0.398 0.000 1.045 89 V CA -0.543 61.579 62.300 -0.297 0.000 0.938 89 V CB 0.574 32.343 31.823 -0.089 0.000 0.986 89 V HN 0.577 nan 8.190 nan 0.000 0.467 90 F N 3.183 123.134 119.950 0.002 0.000 2.334 90 F HA 0.435 4.991 4.527 0.048 0.000 0.365 90 F C 0.796 176.623 175.800 0.046 0.000 1.124 90 F CA -0.586 57.410 58.000 -0.007 0.000 1.166 90 F CB 0.296 39.261 39.000 -0.058 0.000 1.355 90 F HN 0.369 nan 8.300 nan 0.000 0.532 91 K N 2.005 122.509 120.400 0.173 0.000 2.298 91 K HA 0.052 4.406 4.320 0.057 0.000 0.280 91 K C -0.516 176.234 176.600 0.249 0.000 1.032 91 K CA -0.723 55.669 56.287 0.176 0.000 0.958 91 K CB 0.874 33.434 32.500 0.101 0.000 0.978 91 K HN 0.542 nan 8.250 nan 0.000 0.472 92 W N 4.840 126.182 121.300 0.070 0.000 2.446 92 W HA -0.004 4.690 4.660 0.057 0.000 0.316 92 W C 0.283 176.832 176.519 0.050 0.000 1.376 92 W CA -0.729 56.655 57.345 0.066 0.000 1.300 92 W CB -0.009 29.496 29.460 0.076 0.000 1.351 92 W HN 0.726 nan 8.180 nan 0.000 0.530 93 D N 2.650 122.999 120.400 -0.086 0.000 2.178 93 D HA 0.032 4.706 4.640 0.057 0.000 0.202 93 D C 1.743 177.757 176.300 -0.478 0.000 0.974 93 D CA 1.818 55.694 54.000 -0.207 0.000 0.841 93 D CB -0.167 40.587 40.800 -0.077 0.000 0.953 93 D HN 0.595 nan 8.370 nan 0.000 0.478 94 G N -0.923 107.251 108.800 -1.044 0.000 2.797 94 G HA2 -0.204 3.790 3.960 0.057 0.000 0.195 94 G HA3 -0.204 3.790 3.960 0.057 0.000 0.195 94 G C -0.069 174.388 174.900 -0.738 0.000 1.026 94 G CA -0.379 44.057 45.100 -1.107 0.000 0.759 94 G HN 0.248 nan 8.290 nan 0.000 0.475 95 K N 2.156 122.382 120.400 -0.290 0.000 2.401 95 K HA 0.476 4.830 4.320 0.057 0.000 0.278 95 K C -2.478 174.344 176.600 0.370 0.000 1.018 95 K CA -1.220 55.093 56.287 0.044 0.000 0.981 95 K CB 0.565 33.110 32.500 0.074 0.000 0.933 95 K HN 0.114 nan 8.250 nan 0.000 0.477 96 P HA 0.035 nan 4.420 nan 0.000 0.265 96 P C -0.700 176.793 177.300 0.322 0.000 1.222 96 P CA 0.127 63.457 63.100 0.384 0.000 0.767 96 P CB 0.599 32.434 31.700 0.224 0.000 0.801 97 R N 2.428 123.130 120.500 0.336 0.000 2.543 97 R HA 0.469 4.843 4.340 0.057 0.000 0.268 97 R C 1.605 178.046 176.300 0.236 0.000 1.067 97 R CA -0.459 55.824 56.100 0.304 0.000 1.142 97 R CB 0.454 30.955 30.300 0.334 0.000 1.110 97 R HN 0.371 nan 8.270 nan 0.000 0.549 98 A N 1.986 125.000 122.820 0.325 0.000 1.933 98 A HA -0.090 4.264 4.320 0.057 0.000 0.218 98 A C 0.798 178.320 177.584 -0.104 0.000 1.175 98 A CA 1.320 53.455 52.037 0.165 0.000 0.628 98 A CB -0.108 19.065 19.000 0.288 0.000 0.814 98 A HN 0.558 nan 8.150 nan 0.000 0.444 99 M N -1.504 117.861 119.600 -0.392 0.000 2.508 99 M HA 0.280 4.793 4.480 0.057 0.000 0.327 99 M C 0.731 176.775 176.300 -0.427 0.000 1.160 99 M CA -0.435 54.452 55.300 -0.688 0.000 0.980 99 M CB 2.053 33.732 32.600 -1.534 0.000 1.693 99 M HN 0.097 nan 8.290 nan 0.000 0.452 100 K N 0.647 120.852 120.400 -0.325 0.000 2.057 100 K HA -0.150 4.204 4.320 0.057 0.000 0.207 100 K C 1.535 177.990 176.600 -0.242 0.000 1.049 100 K CA 1.544 57.691 56.287 -0.234 0.000 0.931 100 K CB 0.046 32.447 32.500 -0.165 0.000 0.714 100 K HN 0.665 nan 8.250 nan 0.000 0.440 101 Q N -0.702 118.932 119.800 -0.278 0.000 2.308 101 Q HA -0.189 4.185 4.340 0.057 0.000 0.209 101 Q C 1.343 177.331 176.000 -0.019 0.000 0.985 101 Q CA 1.088 56.789 55.803 -0.169 0.000 0.881 101 Q CB 0.040 28.671 28.738 -0.179 0.000 0.917 101 Q HN 0.460 nan 8.270 nan 0.000 0.443 102 W N 0.369 121.575 121.300 -0.156 0.000 3.003 102 W HA 0.064 4.756 4.660 0.053 0.000 0.257 102 W C 0.519 176.788 176.519 -0.416 0.000 1.308 102 W CA 0.092 57.323 57.345 -0.190 0.000 1.529 102 W CB 0.002 29.386 29.460 -0.126 0.000 1.115 102 W HN 0.127 nan 8.180 nan 0.000 0.659 103 E N 1.317 121.265 120.200 -0.420 0.000 2.424 103 E HA 0.058 4.442 4.350 0.057 0.000 0.237 103 E C 0.355 176.426 176.600 -0.882 0.000 1.381 103 E CA 0.080 55.746 56.400 -1.223 0.000 1.587 103 E CB -0.389 28.622 29.700 -1.149 0.000 1.398 103 E HN 0.255 nan 8.360 nan 0.000 0.439 104 R N -1.029 119.256 120.500 -0.358 0.000 2.739 104 R HA 0.330 4.704 4.340 0.057 0.000 0.271 104 R C -1.279 175.079 176.300 0.096 0.000 1.010 104 R CA -1.068 55.013 56.100 -0.032 0.000 0.897 104 R CB 0.792 31.086 30.300 -0.010 0.000 1.236 104 R HN -0.252 nan 8.270 nan 0.000 0.466 105 D N 1.489 121.987 120.400 0.163 0.000 2.472 105 D HA 0.204 4.878 4.640 0.057 0.000 0.237 105 D C -0.346 176.041 176.300 0.144 0.000 1.141 105 D CA 0.494 54.595 54.000 0.167 0.000 0.875 105 D CB 0.608 41.490 40.800 0.137 0.000 1.192 105 D HN 0.331 nan 8.370 nan 0.000 0.450 106 L N 1.202 122.535 121.223 0.185 0.000 2.408 106 L HA 0.350 4.724 4.340 0.057 0.000 0.268 106 L C 0.838 177.858 176.870 0.249 0.000 0.986 106 L CA -0.904 54.061 54.840 0.210 0.000 0.820 106 L CB 2.116 44.309 42.059 0.223 0.000 1.303 106 L HN 0.375 nan 8.230 nan 0.000 0.411 107 T N -1.470 113.197 114.554 0.189 0.000 2.729 107 T HA 0.193 4.577 4.350 0.057 0.000 0.298 107 T C 0.908 175.798 174.700 0.317 0.000 1.013 107 T CA -0.554 61.642 62.100 0.161 0.000 0.957 107 T CB 0.924 69.859 68.868 0.112 0.000 1.130 107 T HN 0.429 nan 8.240 nan 0.000 0.526 108 L N 0.184 121.578 121.223 0.285 0.000 2.017 108 L HA 0.100 4.474 4.340 0.057 0.000 0.208 108 L C 2.917 179.946 176.870 0.264 0.000 1.073 108 L CA 1.727 56.786 54.840 0.364 0.000 0.745 108 L CB -0.963 41.248 42.059 0.253 0.000 0.894 108 L HN 0.776 nan 8.230 nan 0.000 0.432 109 R N -0.917 119.696 120.500 0.188 0.000 2.092 109 R HA -0.106 4.268 4.340 0.057 0.000 0.231 109 R C 2.145 178.539 176.300 0.158 0.000 1.119 109 R CA 1.187 57.381 56.100 0.155 0.000 0.970 109 R CB -0.632 29.736 30.300 0.114 0.000 0.864 109 R HN 0.546 nan 8.270 nan 0.000 0.440 110 G N 0.095 108.994 108.800 0.164 0.000 2.459 110 G HA2 -0.302 3.692 3.960 0.057 0.000 0.217 110 G HA3 -0.302 3.692 3.960 0.057 0.000 0.217 110 G C 1.496 176.501 174.900 0.176 0.000 1.183 110 G CA 0.825 46.019 45.100 0.157 0.000 0.776 110 G HN 0.466 nan 8.290 nan 0.000 0.552 111 A N 0.487 123.425 122.820 0.197 0.000 1.933 111 A HA 0.062 4.416 4.320 0.057 0.000 0.218 111 A C 2.427 180.170 177.584 0.265 0.000 1.175 111 A CA 1.336 53.475 52.037 0.171 0.000 0.628 111 A CB -0.329 18.668 19.000 -0.006 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 I N -1.254 119.479 120.570 0.271 0.000 2.202 112 I HA -0.246 3.958 4.170 0.057 0.000 0.242 112 I C 2.719 178.915 176.117 0.132 0.000 1.091 112 I CA 1.471 62.870 61.300 0.166 0.000 1.368 112 I CB -0.257 37.831 38.000 0.147 0.000 1.058 112 I HN 0.268 nan 8.210 nan 0.000 0.410 113 Q N 0.035 119.922 119.800 0.144 0.000 2.167 113 Q HA -0.110 4.264 4.340 0.057 0.000 0.202 113 Q C 1.919 178.010 176.000 0.151 0.000 0.970 113 Q CA 1.272 57.154 55.803 0.132 0.000 0.855 113 Q CB -0.055 28.749 28.738 0.111 0.000 0.911 113 Q HN 0.593 nan 8.270 nan 0.000 0.438 114 V N -3.809 116.219 119.914 0.191 0.000 3.633 114 V HA 0.218 4.372 4.120 0.057 0.000 0.283 114 V C 0.334 176.674 176.094 0.409 0.000 1.305 114 V CA 0.208 62.668 62.300 0.267 0.000 1.153 114 V CB -0.296 31.708 31.823 0.303 0.000 0.950 114 V HN 0.166 nan 8.190 nan 0.000 0.432 115 S N 1.007 116.869 115.700 0.271 0.000 3.477 115 S HA -0.200 4.304 4.470 0.057 0.000 0.371 115 S C 0.758 175.458 174.600 0.168 0.000 0.965 115 S CA 0.602 58.938 58.200 0.227 0.000 1.239 115 S CB -1.548 61.812 63.200 0.267 0.000 0.918 115 S HN 1.739 nan 8.310 nan 0.000 0.498 116 A N 1.048 123.807 122.820 -0.102 0.000 2.666 116 A HA 0.476 4.830 4.320 0.057 0.000 0.301 116 A C 1.378 178.588 177.584 -0.625 0.000 1.470 116 A CA -0.194 51.312 52.037 -0.886 0.000 1.159 116 A CB -0.033 18.622 19.000 -0.576 0.000 1.116 116 A HN 0.543 nan 8.150 nan 0.000 0.548 117 V N 4.301 123.717 119.914 -0.828 0.000 2.255 117 V HA -0.185 3.969 4.120 0.057 0.000 0.247 117 V C -0.022 175.893 176.094 -0.297 0.000 1.051 117 V CA 2.481 64.550 62.300 -0.384 0.000 1.018 117 V CB -1.589 30.070 31.823 -0.273 0.000 0.641 117 V HN 0.715 nan 8.190 nan 0.000 0.445 118 P HA -0.130 nan 4.420 nan 0.000 0.216 118 P C 1.918 179.103 177.300 -0.192 0.000 1.150 118 P CA 1.524 64.493 63.100 -0.217 0.000 0.843 118 P CB -0.162 31.436 31.700 -0.170 0.000 0.787 119 V N -0.963 118.778 119.914 -0.287 0.000 2.287 119 V HA -0.218 3.936 4.120 0.057 0.000 0.248 119 V C 2.456 178.255 176.094 -0.491 0.000 1.053 119 V CA 1.881 63.931 62.300 -0.417 0.000 1.027 119 V CB -1.495 29.963 31.823 -0.609 0.000 0.646 119 V HN -0.061 nan 8.190 nan 0.000 0.447 120 F N -0.263 119.513 119.950 -0.290 0.000 2.456 120 F HA -0.052 4.504 4.527 0.048 0.000 0.298 120 F C 2.542 178.277 175.800 -0.107 0.000 1.104 120 F CA 0.967 58.849 58.000 -0.196 0.000 1.435 120 F CB -0.343 38.569 39.000 -0.147 0.000 1.078 120 F HN 0.120 nan 8.300 nan 0.000 0.546 121 Q N -0.188 119.630 119.800 0.029 0.000 2.050 121 Q HA -0.287 4.087 4.340 0.057 0.000 0.202 121 Q C 2.176 178.166 176.000 -0.016 0.000 0.980 121 Q CA 1.783 57.592 55.803 0.009 0.000 0.840 121 Q CB -0.302 28.425 28.738 -0.020 0.000 0.898 121 Q HN 0.288 nan 8.270 nan 0.000 0.424 122 Q N 0.875 120.639 119.800 -0.060 0.000 2.119 122 Q HA -0.101 4.273 4.340 0.057 0.000 0.201 122 Q C 1.694 177.658 176.000 -0.060 0.000 0.972 122 Q CA 1.319 57.089 55.803 -0.054 0.000 0.847 122 Q CB -0.145 28.556 28.738 -0.061 0.000 0.903 122 Q HN 0.414 nan 8.270 nan 0.000 0.433 123 I N -0.055 120.446 120.570 -0.116 0.000 2.252 123 I HA -0.242 3.962 4.170 0.057 0.000 0.245 123 I C 2.153 178.256 176.117 -0.023 0.000 1.102 123 I CA 0.997 62.238 61.300 -0.098 0.000 1.385 123 I CB -0.467 37.406 38.000 -0.211 0.000 1.064 123 I HN 0.270 nan 8.210 nan 0.000 0.414 124 A N 0.619 123.451 122.820 0.020 0.000 1.930 124 A HA -0.185 4.169 4.320 0.057 0.000 0.217 124 A C 2.397 179.998 177.584 0.028 0.000 1.175 124 A CA 1.321 53.391 52.037 0.055 0.000 0.627 124 A CB -0.507 18.558 19.000 0.108 0.000 0.815 124 A HN 0.285 nan 8.150 nan 0.000 0.443 125 R N 0.014 120.522 120.500 0.013 0.000 2.070 125 R HA -0.151 4.223 4.340 0.057 0.000 0.233 125 R C 1.974 178.278 176.300 0.007 0.000 1.137 125 R CA 1.677 57.782 56.100 0.009 0.000 0.945 125 R CB -0.275 30.027 30.300 0.004 0.000 0.845 125 R HN 0.867 nan 8.270 nan 0.000 0.430 126 E N 0.089 120.290 120.200 0.001 0.000 2.489 126 E HA -0.007 4.377 4.350 0.057 0.000 0.193 126 E C 1.422 178.022 176.600 -0.000 0.000 1.057 126 E CA 0.259 56.660 56.400 0.002 0.000 0.866 126 E CB 0.375 30.076 29.700 0.002 0.000 0.916 126 E HN 0.085 nan 8.360 nan 0.000 0.500 127 V N 1.161 121.072 119.914 -0.005 0.000 2.331 127 V HA 0.148 4.302 4.120 0.057 0.000 0.242 127 V C 1.148 177.250 176.094 0.013 0.000 1.034 127 V CA 1.502 63.797 62.300 -0.010 0.000 1.027 127 V CB -0.204 31.596 31.823 -0.039 0.000 0.667 127 V HN 0.607 nan 8.190 nan 0.000 0.457 128 G N -0.233 108.578 108.800 0.018 0.000 2.576 128 G HA2 -0.101 3.893 3.960 0.057 0.000 0.686 128 G HA3 -0.101 3.893 3.960 0.057 0.000 0.686 128 G C -0.046 174.873 174.900 0.032 0.000 1.242 128 G CA 0.099 45.214 45.100 0.025 0.000 0.819 128 G HN 0.162 nan 8.290 nan 0.000 0.655 129 E N -0.237 119.980 120.200 0.027 0.000 2.072 129 E HA -0.011 4.373 4.350 0.057 0.000 0.191 129 E C 2.650 179.270 176.600 0.032 0.000 0.985 129 E CA 2.147 58.563 56.400 0.028 0.000 0.801 129 E CB -0.036 29.674 29.700 0.016 0.000 0.750 129 E HN 0.581 nan 8.360 nan 0.000 0.452 130 V N 0.435 120.367 119.914 0.029 0.000 2.323 130 V HA -0.133 4.021 4.120 0.057 0.000 0.244 130 V C 2.452 178.571 176.094 0.042 0.000 1.041 130 V CA 1.684 64.001 62.300 0.028 0.000 1.025 130 V CB -0.401 31.434 31.823 0.020 0.000 0.656 130 V HN 0.210 nan 8.190 nan 0.000 0.451 131 R N -0.840 119.696 120.500 0.061 0.000 2.081 131 R HA -0.166 4.208 4.340 0.057 0.000 0.235 131 R C 2.276 178.681 176.300 0.176 0.000 1.131 131 R CA 1.842 58.012 56.100 0.116 0.000 0.960 131 R CB -0.433 29.946 30.300 0.132 0.000 0.856 131 R HN 0.398 nan 8.270 nan 0.000 0.436 132 M N 1.073 120.733 119.600 0.100 0.000 2.073 132 M HA -0.259 4.255 4.480 0.057 0.000 0.258 132 M C 2.228 178.573 176.300 0.075 0.000 1.070 132 M CA 1.833 57.176 55.300 0.072 0.000 1.103 132 M CB -0.331 32.313 32.600 0.074 0.000 1.321 132 M HN 0.053 nan 8.290 nan 0.000 0.405 133 Q N -0.495 119.343 119.800 0.062 0.000 2.135 133 Q HA -0.285 4.089 4.340 0.057 0.000 0.204 133 Q C 2.058 178.068 176.000 0.017 0.000 0.981 133 Q CA 2.155 57.984 55.803 0.043 0.000 0.856 133 Q CB -0.140 28.617 28.738 0.032 0.000 0.902 133 Q HN 0.559 nan 8.270 nan 0.000 0.425 134 K N -0.706 119.698 120.400 0.006 0.000 2.026 134 K HA -0.200 4.154 4.320 0.057 0.000 0.208 134 K C 1.714 178.219 176.600 -0.159 0.000 1.048 134 K CA 1.690 57.932 56.287 -0.076 0.000 0.929 134 K CB -0.235 32.196 32.500 -0.115 0.000 0.713 134 K HN 0.257 nan 8.250 nan 0.000 0.439 135 Y N 0.747 120.925 120.300 -0.204 0.000 2.200 135 Y HA -0.140 4.445 4.550 0.058 0.000 0.290 135 Y C 1.960 177.522 175.900 -0.562 0.000 1.137 135 Y CA 1.252 59.075 58.100 -0.462 0.000 1.163 135 Y CB -0.084 37.988 38.460 -0.648 0.000 0.988 135 Y HN 0.004 nan 8.280 nan 0.000 0.518 136 L N -0.191 120.932 121.223 -0.165 0.000 2.083 136 L HA -0.248 4.126 4.340 0.057 0.000 0.209 136 L C 2.449 179.378 176.870 0.098 0.000 1.083 136 L CA 1.507 56.336 54.840 -0.018 0.000 0.752 136 L CB -0.499 41.612 42.059 0.088 0.000 0.899 136 L HN 0.135 nan 8.230 nan 0.000 0.433 137 K N 1.035 121.463 120.400 0.048 0.000 1.991 137 K HA -0.204 4.150 4.320 0.057 0.000 0.212 137 K C 2.022 178.684 176.600 0.104 0.000 1.049 137 K CA 1.716 58.039 56.287 0.061 0.000 0.932 137 K CB -0.141 32.368 32.500 0.015 0.000 0.717 137 K HN 0.065 nan 8.250 nan 0.000 0.441 138 K N -0.688 119.765 120.400 0.088 0.000 2.063 138 K HA -0.132 4.222 4.320 0.057 0.000 0.208 138 K C 2.057 178.884 176.600 0.378 0.000 1.048 138 K CA 1.506 57.897 56.287 0.173 0.000 0.928 138 K CB -0.305 32.276 32.500 0.134 0.000 0.713 138 K HN 0.129 nan 8.250 nan 0.000 0.442 139 F N 1.181 121.215 119.950 0.140 0.000 2.325 139 F HA -0.014 4.548 4.527 0.058 0.000 0.299 139 F C 1.084 177.022 175.800 0.231 0.000 1.090 139 F CA 0.266 58.404 58.000 0.231 0.000 1.392 139 F CB -0.622 38.584 39.000 0.344 0.000 1.053 139 F HN -0.125 nan 8.300 nan 0.000 0.521 140 S N -0.918 114.993 115.700 0.352 0.000 3.783 140 S HA -0.279 4.225 4.470 0.057 0.000 0.360 140 S C -0.269 174.469 174.600 0.229 0.000 1.006 140 S CA 0.056 58.389 58.200 0.221 0.000 1.115 140 S CB -2.426 60.863 63.200 0.149 0.000 0.893 140 S HN 0.461 nan 8.310 nan 0.000 0.475 141 Y N 2.184 122.558 120.300 0.124 0.000 2.425 141 Y HA 0.472 5.056 4.550 0.056 0.000 0.347 141 Y C 1.096 176.995 175.900 -0.002 0.000 0.976 141 Y CA 1.010 59.108 58.100 -0.002 0.000 1.190 141 Y CB 0.144 38.545 38.460 -0.098 0.000 1.136 141 Y HN 0.634 nan 8.280 nan 0.000 0.517 142 G N 5.230 113.814 108.800 -0.360 0.000 2.574 142 G HA2 -0.326 3.668 3.960 0.057 0.000 0.295 142 G HA3 -0.326 3.668 3.960 0.057 0.000 0.295 142 G C -0.637 174.235 174.900 -0.047 0.000 1.300 142 G CA 0.465 45.436 45.100 -0.214 0.000 0.944 142 G HN 1.251 nan 8.290 nan 0.000 0.551 143 N N -1.841 116.845 118.700 -0.024 0.000 3.046 143 N HA 0.417 5.191 4.740 0.057 0.000 0.243 143 N C -0.787 174.725 175.510 0.003 0.000 1.452 143 N CA -0.747 52.306 53.050 0.005 0.000 0.882 143 N CB 1.425 39.913 38.487 0.000 0.000 1.425 143 N HN 0.719 nan 8.380 nan 0.000 0.517 144 Q N -0.089 119.715 119.800 0.007 0.000 2.207 144 Q HA 0.448 4.822 4.340 0.057 0.000 0.237 144 Q C -0.629 175.368 176.000 -0.006 0.000 0.998 144 Q CA -0.601 55.202 55.803 0.000 0.000 0.951 144 Q CB 0.854 29.595 28.738 0.004 0.000 1.213 144 Q HN 0.527 nan 8.270 nan 0.000 0.499 155 L N -2.117 119.103 121.223 -0.005 0.000 2.202 155 L HA 0.557 4.931 4.340 0.057 0.000 0.205 155 L C 1.568 178.435 176.870 -0.006 0.000 1.083 155 L CA 1.732 56.569 54.840 -0.005 0.000 0.790 155 L CB -0.024 42.032 42.059 -0.004 0.000 0.942 155 L HN 0.351 nan 8.230 nan 0.000 0.452 156 E N -0.379 119.817 120.200 -0.008 0.000 3.072 156 E HA 0.317 4.701 4.350 0.057 0.000 0.281 156 E C 0.687 177.280 176.600 -0.012 0.000 1.161 156 E CA -0.110 56.284 56.400 -0.011 0.000 2.012 156 E CB -0.047 29.645 29.700 -0.014 0.000 2.263 156 E HN 0.208 nan 8.360 nan 0.000 1.016 157 G N 2.401 111.194 108.800 -0.012 0.000 3.115 157 G HA2 -0.210 3.784 3.960 0.057 0.000 0.291 157 G HA3 -0.210 3.784 3.960 0.057 0.000 0.291 157 G C -0.639 174.250 174.900 -0.018 0.000 1.012 157 G CA 0.255 45.347 45.100 -0.013 0.000 0.929 157 G HN 0.225 nan 8.290 nan 0.000 0.413 158 Q N -0.350 119.439 119.800 -0.020 0.000 2.417 158 Q HA 0.475 4.849 4.340 0.057 0.000 0.241 158 Q C 0.907 176.891 176.000 -0.026 0.000 1.008 158 Q CA -0.669 55.116 55.803 -0.030 0.000 0.901 158 Q CB 1.310 30.034 28.738 -0.023 0.000 1.259 158 Q HN 0.732 nan 8.270 nan 0.000 0.489 159 L N 2.027 123.222 121.223 -0.046 0.000 2.410 159 L HA 0.171 4.545 4.340 0.057 0.000 0.273 159 L C -0.681 176.192 176.870 0.005 0.000 1.144 159 L CA 0.811 55.636 54.840 -0.025 0.000 0.863 159 L CB 0.314 42.344 42.059 -0.050 0.000 1.140 159 L HN 0.478 nan 8.230 nan 0.000 0.463 160 R N 5.098 125.605 120.500 0.012 0.000 2.807 160 R HA 0.732 5.106 4.340 0.057 0.000 0.276 160 R C -1.293 175.004 176.300 -0.005 0.000 0.979 160 R CA -0.793 55.330 56.100 0.039 0.000 0.928 160 R CB 2.179 32.486 30.300 0.012 0.000 1.191 160 R HN 0.697 nan 8.270 nan 0.000 0.471 161 I N 0.599 121.195 120.570 0.043 0.000 2.722 161 I HA 0.332 4.536 4.170 0.057 0.000 0.295 161 I C -0.812 175.388 176.117 0.137 0.000 1.161 161 I CA -0.460 60.800 61.300 -0.066 0.000 1.032 161 I CB 2.259 40.031 38.000 -0.381 0.000 1.244 161 I HN 0.801 nan 8.210 nan 0.000 0.421 162 S N 5.320 121.060 115.700 0.067 0.000 2.585 162 S HA 0.537 5.041 4.470 0.057 0.000 0.277 162 S C 1.051 175.798 174.600 0.245 0.000 1.241 162 S CA 0.115 58.429 58.200 0.189 0.000 1.041 162 S CB 1.858 65.105 63.200 0.079 0.000 0.987 162 S HN 0.846 nan 8.310 nan 0.000 0.512 163 A N 3.113 126.185 122.820 0.421 0.000 1.917 163 A HA -0.045 4.309 4.320 0.057 0.000 0.219 163 A C 2.181 179.877 177.584 0.186 0.000 1.182 163 A CA 1.970 54.243 52.037 0.393 0.000 0.633 163 A CB -1.475 17.763 19.000 0.396 0.000 0.819 163 A HN 0.948 nan 8.150 nan 0.000 0.448 164 V N 0.404 120.398 119.914 0.134 0.000 2.324 164 V HA -0.347 3.807 4.120 0.057 0.000 0.250 164 V C 2.332 178.447 176.094 0.035 0.000 1.060 164 V CA 2.478 64.821 62.300 0.071 0.000 1.042 164 V CB -1.087 30.767 31.823 0.051 0.000 0.650 164 V HN 0.784 nan 8.190 nan 0.000 0.450 165 N N -1.071 117.639 118.700 0.017 0.000 2.142 165 N HA -0.181 4.593 4.740 0.057 0.000 0.186 165 N C 1.996 177.494 175.510 -0.021 0.000 1.023 165 N CA 0.795 53.828 53.050 -0.029 0.000 0.852 165 N CB 0.021 38.447 38.487 -0.101 0.000 0.998 165 N HN 0.442 nan 8.380 nan 0.000 0.424 166 Q N 0.320 120.094 119.800 -0.044 0.000 2.030 166 Q HA -0.156 4.218 4.340 0.057 0.000 0.204 166 Q C 2.404 178.454 176.000 0.082 0.000 0.986 166 Q CA 1.898 57.700 55.803 -0.002 0.000 0.843 166 Q CB -0.761 27.933 28.738 -0.072 0.000 0.904 166 Q HN 0.508 nan 8.270 nan 0.000 0.420 167 V N -1.391 118.549 119.914 0.044 0.000 2.490 167 V HA -0.192 3.962 4.120 0.057 0.000 0.250 167 V C 1.846 177.850 176.094 -0.149 0.000 1.061 167 V CA 1.838 64.133 62.300 -0.008 0.000 1.064 167 V CB -0.735 31.111 31.823 0.038 0.000 0.670 167 V HN 0.219 nan 8.190 nan 0.000 0.461 168 E N -0.092 120.058 120.200 -0.084 0.000 2.107 168 E HA -0.084 4.300 4.350 0.057 0.000 0.191 168 E C 1.881 178.416 176.600 -0.108 0.000 0.982 168 E CA 1.405 57.731 56.400 -0.124 0.000 0.809 168 E CB -0.253 29.418 29.700 -0.048 0.000 0.756 168 E HN 0.684 nan 8.360 nan 0.000 0.459 169 F N 1.635 121.507 119.950 -0.130 0.000 2.051 169 F HA -0.176 4.385 4.527 0.056 0.000 0.296 169 F C 1.916 177.629 175.800 -0.145 0.000 1.122 169 F CA 1.414 59.366 58.000 -0.079 0.000 1.201 169 F CB -0.332 38.697 39.000 0.048 0.000 0.978 169 F HN -0.112 nan 8.300 nan 0.000 0.472 170 L N 0.248 121.366 121.223 -0.174 0.000 2.079 170 L HA -0.229 4.145 4.340 0.057 0.000 0.210 170 L C 2.481 179.001 176.870 -0.582 0.000 1.081 170 L CA 1.881 56.541 54.840 -0.299 0.000 0.752 170 L CB -1.047 41.070 42.059 0.096 0.000 0.896 170 L HN 0.312 nan 8.230 nan 0.000 0.433 171 E N 0.293 120.067 120.200 -0.711 0.000 2.058 171 E HA -0.237 4.147 4.350 0.057 0.000 0.194 171 E C 2.220 178.514 176.600 -0.510 0.000 0.997 171 E CA 1.776 57.665 56.400 -0.852 0.000 0.801 171 E CB 0.044 29.189 29.700 -0.925 0.000 0.746 171 E HN 0.379 nan 8.360 nan 0.000 0.450 172 S N 0.408 115.821 115.700 -0.478 0.000 2.402 172 S HA -0.132 4.372 4.470 0.057 0.000 0.229 172 S C 1.748 176.058 174.600 -0.483 0.000 1.021 172 S CA 0.893 58.839 58.200 -0.424 0.000 0.974 172 S CB -0.260 62.711 63.200 -0.381 0.000 0.800 172 S HN 0.313 nan 8.310 nan 0.000 0.484 173 L N 0.742 121.599 121.223 -0.609 0.000 2.056 173 L HA -0.019 4.355 4.340 0.057 0.000 0.207 173 L C 1.971 178.607 176.870 -0.390 0.000 1.078 173 L CA 1.732 56.255 54.840 -0.528 0.000 0.749 173 L CB -0.933 40.788 42.059 -0.563 0.000 0.901 173 L HN 0.370 nan 8.230 nan 0.000 0.433 174 Y N -0.039 119.892 120.300 -0.615 0.000 2.184 174 Y HA -0.083 4.491 4.550 0.040 0.000 0.290 174 Y C 2.011 177.716 175.900 -0.326 0.000 1.129 174 Y CA 1.667 59.423 58.100 -0.573 0.000 1.144 174 Y CB -0.384 37.585 38.460 -0.819 0.000 0.995 174 Y HN 0.152 nan 8.280 nan 0.000 0.513 175 L N 1.021 121.921 121.223 -0.537 0.000 2.633 175 L HA -0.148 4.226 4.340 0.057 0.000 0.235 175 L C 0.233 176.882 176.870 -0.369 0.000 1.163 175 L CA 1.038 55.575 54.840 -0.506 0.000 0.859 175 L CB -0.700 41.167 42.059 -0.320 0.000 0.973 175 L HN 0.386 nan 8.230 nan 0.000 0.451 176 N N 0.230 118.729 118.700 -0.335 0.000 2.776 176 N HA -0.191 4.583 4.740 0.057 0.000 0.250 176 N C 0.381 175.762 175.510 -0.214 0.000 1.112 176 N CA 0.955 53.858 53.050 -0.245 0.000 0.733 176 N CB -1.129 37.239 38.487 -0.198 0.000 1.097 176 N HN 0.466 nan 8.380 nan 0.000 0.558 177 K N 0.185 120.438 120.400 -0.245 0.000 2.493 177 K HA 0.284 4.638 4.320 0.057 0.000 0.207 177 K C 0.671 177.142 176.600 -0.215 0.000 1.033 177 K CA -0.027 56.139 56.287 -0.202 0.000 1.161 177 K CB 0.596 32.980 32.500 -0.193 0.000 0.873 177 K HN 0.173 nan 8.250 nan 0.000 0.491 178 L N 0.656 121.713 121.223 -0.277 0.000 2.456 178 L HA 0.125 4.499 4.340 0.057 0.000 0.257 178 L C 0.658 177.435 176.870 -0.154 0.000 1.162 178 L CA -0.312 54.325 54.840 -0.338 0.000 0.808 178 L CB 1.250 42.922 42.059 -0.644 0.000 1.136 178 L HN -0.010 nan 8.230 nan 0.000 0.466 179 S N 1.613 117.295 115.700 -0.029 0.000 3.864 179 S HA 0.437 4.941 4.470 0.057 0.000 0.202 179 S C 0.009 174.752 174.600 0.239 0.000 1.402 179 S CA -0.317 57.964 58.200 0.134 0.000 1.072 179 S CB -0.643 62.687 63.200 0.216 0.000 1.383 179 S HN 0.590 nan 8.310 nan 0.000 0.458 180 A N 1.380 124.267 122.820 0.112 0.000 2.594 180 A HA 0.787 5.141 4.320 0.057 0.000 0.291 180 A C 0.087 177.698 177.584 0.046 0.000 1.105 180 A CA -0.930 51.190 52.037 0.137 0.000 0.694 180 A CB 0.640 19.729 19.000 0.148 0.000 1.291 180 A HN 0.468 nan 8.150 nan 0.000 0.410 181 S N 0.212 115.941 115.700 0.049 0.000 2.579 181 S HA 0.177 4.681 4.470 0.057 0.000 0.275 181 S C 0.926 175.520 174.600 -0.009 0.000 1.345 181 S CA 0.430 58.640 58.200 0.017 0.000 1.031 181 S CB 0.894 64.108 63.200 0.024 0.000 0.892 181 S HN 0.880 nan 8.310 nan 0.000 0.529 182 K N 1.360 121.745 120.400 -0.024 0.000 2.097 182 K HA -0.155 4.199 4.320 0.057 0.000 0.206 182 K C 1.919 178.506 176.600 -0.021 0.000 1.049 182 K CA 1.606 57.869 56.287 -0.039 0.000 0.933 182 K CB -0.237 32.236 32.500 -0.045 0.000 0.717 182 K HN 0.809 nan 8.250 nan 0.000 0.442 183 E N 0.423 120.618 120.200 -0.007 0.000 2.049 183 E HA -0.223 4.161 4.350 0.057 0.000 0.198 183 E C 1.849 178.452 176.600 0.005 0.000 1.007 183 E CA 1.409 57.809 56.400 0.001 0.000 0.809 183 E CB -0.153 29.550 29.700 0.004 0.000 0.749 183 E HN 0.359 nan 8.360 nan 0.000 0.450 184 N N 0.683 119.389 118.700 0.010 0.000 2.244 184 N HA -0.145 4.629 4.740 0.057 0.000 0.183 184 N C 1.791 177.313 175.510 0.021 0.000 1.016 184 N CA 0.935 53.997 53.050 0.021 0.000 0.866 184 N CB -0.127 38.381 38.487 0.036 0.000 0.980 184 N HN 0.256 nan 8.380 nan 0.000 0.430 185 Q N 0.267 120.064 119.800 -0.005 0.000 2.119 185 Q HA 0.059 4.433 4.340 0.057 0.000 0.201 185 Q C 2.137 178.146 176.000 0.016 0.000 0.972 185 Q CA 0.730 56.518 55.803 -0.024 0.000 0.847 185 Q CB 0.027 28.712 28.738 -0.090 0.000 0.903 185 Q HN 0.322 nan 8.270 nan 0.000 0.433 186 L N -0.006 121.228 121.223 0.018 0.000 2.056 186 L HA -0.190 4.184 4.340 0.057 0.000 0.207 186 L C 2.211 179.125 176.870 0.073 0.000 1.078 186 L CA 0.902 55.771 54.840 0.048 0.000 0.749 186 L CB -0.332 41.746 42.059 0.032 0.000 0.901 186 L HN 0.264 nan 8.230 nan 0.000 0.433 187 I N -0.774 119.825 120.570 0.048 0.000 2.127 187 I HA -0.308 3.896 4.170 0.057 0.000 0.241 187 I C 2.426 178.593 176.117 0.084 0.000 1.075 187 I CA 1.339 62.666 61.300 0.045 0.000 1.334 187 I CB -0.298 37.710 38.000 0.013 0.000 1.040 187 I HN 0.013 nan 8.210 nan 0.000 0.405 188 V N 0.496 120.467 119.914 0.096 0.000 2.407 188 V HA -0.298 3.856 4.120 0.057 0.000 0.248 188 V C 2.420 178.617 176.094 0.172 0.000 1.055 188 V CA 1.811 64.188 62.300 0.128 0.000 1.049 188 V CB -0.689 31.204 31.823 0.117 0.000 0.662 188 V HN 0.350 nan 8.190 nan 0.000 0.455 189 K N 0.162 120.679 120.400 0.195 0.000 2.026 189 K HA -0.240 4.114 4.320 0.057 0.000 0.208 189 K C 2.236 179.062 176.600 0.376 0.000 1.048 189 K CA 1.913 58.379 56.287 0.298 0.000 0.929 189 K CB -0.213 32.441 32.500 0.257 0.000 0.713 189 K HN 0.615 nan 8.250 nan 0.000 0.439 190 E N 0.244 120.596 120.200 0.254 0.000 2.085 190 E HA -0.208 4.176 4.350 0.057 0.000 0.194 190 E C 1.709 178.378 176.600 0.115 0.000 0.994 190 E CA 1.330 57.834 56.400 0.174 0.000 0.801 190 E CB -0.138 29.633 29.700 0.120 0.000 0.743 190 E HN 0.331 nan 8.360 nan 0.000 0.453 191 A N 0.499 123.395 122.820 0.127 0.000 2.070 191 A HA -0.092 4.262 4.320 0.057 0.000 0.220 191 A C 2.038 179.686 177.584 0.107 0.000 1.159 191 A CA 1.006 53.113 52.037 0.116 0.000 0.656 191 A CB -0.416 18.667 19.000 0.138 0.000 0.800 191 A HN 0.370 nan 8.150 nan 0.000 0.453 192 L N -0.116 121.183 121.223 0.128 0.000 2.591 192 L HA 0.079 4.453 4.340 0.057 0.000 0.228 192 L C 0.050 176.895 176.870 -0.043 0.000 1.133 192 L CA -0.366 54.528 54.840 0.090 0.000 0.880 192 L CB 0.247 42.384 42.059 0.129 0.000 1.033 192 L HN 0.049 nan 8.230 nan 0.000 0.450 193 V N 0.914 120.748 119.914 -0.133 0.000 2.450 193 V HA -0.056 4.098 4.120 0.057 0.000 0.281 193 V C 1.438 177.457 176.094 -0.126 0.000 1.019 193 V CA 1.098 63.207 62.300 -0.318 0.000 1.062 193 V CB 0.669 32.334 31.823 -0.263 0.000 0.979 193 V HN 0.478 nan 8.190 nan 0.000 0.477 194 T N 1.004 115.500 114.554 -0.098 0.000 2.999 194 T HA 0.260 4.644 4.350 0.057 0.000 0.247 194 T C 0.421 175.136 174.700 0.026 0.000 1.012 194 T CA -0.068 62.043 62.100 0.019 0.000 1.048 194 T CB 0.633 69.578 68.868 0.129 0.000 1.020 194 T HN 0.571 nan 8.240 nan 0.000 0.478 195 E N 0.142 120.351 120.200 0.015 0.000 2.343 195 E HA 0.678 5.062 4.350 0.057 0.000 0.270 195 E C -1.963 174.618 176.600 -0.032 0.000 0.895 195 E CA -1.170 55.251 56.400 0.035 0.000 0.767 195 E CB 2.330 32.120 29.700 0.150 0.000 1.248 195 E HN 0.417 nan 8.360 nan 0.000 0.440 196 A N 1.561 124.324 122.820 -0.094 0.000 2.465 196 A HA 0.793 5.147 4.320 0.057 0.000 0.292 196 A C -1.571 175.825 177.584 -0.314 0.000 1.041 196 A CA -0.013 51.909 52.037 -0.192 0.000 0.718 196 A CB 1.538 20.463 19.000 -0.126 0.000 1.266 196 A HN 0.594 nan 8.150 nan 0.000 0.403 197 A N 2.908 125.406 122.820 -0.536 0.000 2.556 197 A HA 0.901 5.254 4.320 0.057 0.000 0.294 197 A C -2.456 174.913 177.584 -0.359 0.000 1.091 197 A CA -1.559 50.167 52.037 -0.519 0.000 0.704 197 A CB 0.789 19.272 19.000 -0.862 0.000 1.300 197 A HN 0.396 nan 8.150 nan 0.000 0.406 198 P HA -0.174 nan 4.420 nan 0.000 0.217 198 P C 0.607 177.860 177.300 -0.078 0.000 1.148 198 P CA 1.904 64.940 63.100 -0.107 0.000 0.828 198 P CB 0.285 31.948 31.700 -0.062 0.000 0.783 199 E N -2.000 118.148 120.200 -0.087 0.000 2.216 199 E HA 0.013 4.397 4.350 0.057 0.000 0.192 199 E C 0.523 177.192 176.600 0.115 0.000 0.973 199 E CA 0.541 56.965 56.400 0.041 0.000 0.851 199 E CB -0.401 29.375 29.700 0.128 0.000 0.804 199 E HN 0.455 nan 8.360 nan 0.000 0.477 200 Y N -1.163 119.149 120.300 0.019 0.000 2.605 200 Y HA 0.735 5.317 4.550 0.055 0.000 0.343 200 Y C -1.179 174.728 175.900 0.012 0.000 1.036 200 Y CA -2.077 56.037 58.100 0.024 0.000 1.065 200 Y CB 1.091 39.560 38.460 0.015 0.000 1.288 200 Y HN -0.138 nan 8.280 nan 0.000 0.481 201 L N 2.277 123.631 121.223 0.218 0.000 2.438 201 L HA 0.717 5.091 4.340 0.057 0.000 0.270 201 L C -1.702 175.223 176.870 0.091 0.000 0.972 201 L CA -0.663 54.230 54.840 0.087 0.000 0.831 201 L CB 2.164 44.257 42.059 0.057 0.000 1.273 201 L HN 0.681 nan 8.230 nan 0.000 0.405 202 V N 4.400 124.318 119.914 0.007 0.000 2.370 202 V HA 0.457 4.611 4.120 0.057 0.000 0.283 202 V C -0.346 175.566 176.094 -0.303 0.000 1.023 202 V CA -0.601 61.667 62.300 -0.053 0.000 0.857 202 V CB 1.116 32.994 31.823 0.092 0.000 0.985 202 V HN 0.618 nan 8.190 nan 0.000 0.443 203 H N 3.536 122.284 119.070 -0.537 0.000 2.504 203 H HA 0.662 5.247 4.556 0.049 0.000 0.322 203 H C 0.004 174.995 175.328 -0.561 0.000 1.055 203 H CA -0.115 55.503 56.048 -0.716 0.000 1.231 203 H CB 2.053 30.844 29.762 -1.618 0.000 1.417 203 H HN 0.788 nan 8.280 nan 0.000 0.472 204 S N 2.982 118.602 115.700 -0.133 0.000 2.625 204 S HA 0.627 5.131 4.470 0.057 0.000 0.271 204 S C -1.131 173.571 174.600 0.170 0.000 1.161 204 S CA -1.053 57.142 58.200 -0.008 0.000 0.820 204 S CB 3.367 66.687 63.200 0.200 0.000 1.137 204 S HN 0.457 nan 8.310 nan 0.000 0.470 205 K N 0.956 121.516 120.400 0.266 0.000 2.543 205 K HA 0.612 4.966 4.320 0.057 0.000 0.255 205 K C -1.069 175.826 176.600 0.493 0.000 0.934 205 K CA -0.095 56.376 56.287 0.307 0.000 0.810 205 K CB 1.944 34.546 32.500 0.170 0.000 1.315 205 K HN 1.011 nan 8.250 nan 0.000 0.433 206 T N 0.013 114.819 114.554 0.420 0.000 2.902 206 T HA 0.833 5.217 4.350 0.057 0.000 0.283 206 T C 0.318 175.241 174.700 0.372 0.000 1.009 206 T CA -0.819 61.539 62.100 0.430 0.000 1.051 206 T CB 1.700 70.704 68.868 0.227 0.000 0.999 206 T HN 0.553 nan 8.240 nan 0.000 0.474 207 G N 0.662 109.750 108.800 0.480 0.000 2.524 207 G HA2 0.656 4.650 3.960 0.057 0.000 0.310 207 G HA3 0.656 4.650 3.960 0.057 0.000 0.310 207 G C -1.971 173.244 174.900 0.525 0.000 1.279 207 G CA -0.780 44.613 45.100 0.489 0.000 0.974 207 G HN 0.681 nan 8.290 nan 0.000 0.484 208 F N 1.915 122.011 119.950 0.243 0.000 2.689 208 F HA 0.415 4.975 4.527 0.055 0.000 0.332 208 F C 0.840 176.733 175.800 0.155 0.000 1.209 208 F CA -1.375 56.726 58.000 0.169 0.000 1.028 208 F CB 1.914 40.986 39.000 0.120 0.000 1.291 208 F HN 0.474 nan 8.300 nan 0.000 0.500 209 S N 3.071 118.697 115.700 -0.124 0.000 2.528 209 S HA 0.608 5.112 4.470 0.057 0.000 0.219 209 S C 0.743 175.082 174.600 -0.435 0.000 0.985 209 S CA 0.377 58.470 58.200 -0.178 0.000 0.914 209 S CB -0.379 62.819 63.200 -0.003 0.000 0.776 209 S HN 1.910 nan 8.310 nan 0.000 0.526 210 G N 0.086 108.269 108.800 -1.028 0.000 2.362 210 G HA2 0.198 4.192 3.960 0.057 0.000 0.656 210 G HA3 0.198 4.192 3.960 0.057 0.000 0.656 210 G C -0.963 173.668 174.900 -0.447 0.000 1.376 210 G CA -0.620 43.967 45.100 -0.856 0.000 0.971 210 G HN 0.578 nan 8.290 nan 0.000 0.636 211 V N 0.576 120.444 119.914 -0.077 0.000 2.924 211 V HA 0.695 4.848 4.120 0.057 0.000 0.305 211 V C 1.426 177.551 176.094 0.052 0.000 1.073 211 V CA 1.020 63.410 62.300 0.150 0.000 1.098 211 V CB 0.925 32.854 31.823 0.177 0.000 1.000 211 V HN 1.756 nan 8.190 nan 0.000 0.484 212 G N 1.954 110.795 108.800 0.069 0.000 3.176 212 G HA2 0.726 4.720 3.960 0.057 0.000 0.272 212 G HA3 0.726 4.720 3.960 0.057 0.000 0.272 212 G C -0.389 174.534 174.900 0.039 0.000 1.349 212 G CA 0.029 45.153 45.100 0.040 0.000 0.953 212 G HN 0.785 nan 8.290 nan 0.000 0.559 213 T N -1.788 112.784 114.554 0.029 0.000 2.884 213 T HA 0.449 4.833 4.350 0.057 0.000 0.277 213 T C 0.893 175.608 174.700 0.025 0.000 0.976 213 T CA -0.148 61.967 62.100 0.025 0.000 0.956 213 T CB 1.679 70.559 68.868 0.020 0.000 1.113 213 T HN 0.386 nan 8.240 nan 0.000 0.554 214 E N 0.656 120.868 120.200 0.021 0.000 2.072 214 E HA -0.031 4.353 4.350 0.057 0.000 0.190 214 E C 2.421 179.032 176.600 0.019 0.000 0.982 214 E CA 1.287 57.699 56.400 0.019 0.000 0.803 214 E CB -0.596 29.114 29.700 0.016 0.000 0.755 214 E HN 0.570 nan 8.360 nan 0.000 0.453 215 S N 0.588 116.299 115.700 0.017 0.000 2.359 215 S HA -0.120 4.384 4.470 0.057 0.000 0.224 215 S C 0.982 175.595 174.600 0.020 0.000 1.035 215 S CA 1.171 59.381 58.200 0.017 0.000 1.018 215 S CB -0.230 62.978 63.200 0.014 0.000 0.876 215 S HN 0.146 nan 8.310 nan 0.000 0.448 216 N N 1.647 120.361 118.700 0.022 0.000 2.576 216 N HA 0.381 5.155 4.740 0.057 0.000 0.269 216 N C -3.311 172.216 175.510 0.029 0.000 1.058 216 N CA -1.730 51.336 53.050 0.026 0.000 0.860 216 N CB 1.819 40.320 38.487 0.022 0.000 1.249 216 N HN 0.077 nan 8.380 nan 0.000 0.525 217 P HA 0.366 nan 4.420 nan 0.000 0.285 217 P C 0.248 177.568 177.300 0.033 0.000 1.269 217 P CA -0.277 62.842 63.100 0.033 0.000 0.844 217 P CB 1.317 33.030 31.700 0.022 0.000 1.094 218 G N -0.187 108.640 108.800 0.045 0.000 2.580 218 G HA2 0.459 4.453 3.960 0.057 0.000 0.278 218 G HA3 0.459 4.453 3.960 0.057 0.000 0.278 218 G C -0.954 173.964 174.900 0.031 0.000 1.212 218 G CA -0.468 44.656 45.100 0.041 0.000 0.939 218 G HN 0.450 nan 8.290 nan 0.000 0.513 219 V N -0.407 119.521 119.914 0.023 0.000 2.680 219 V HA 0.767 4.921 4.120 0.057 0.000 0.309 219 V C -0.114 176.017 176.094 0.061 0.000 1.052 219 V CA -0.413 61.824 62.300 -0.104 0.000 0.908 219 V CB 1.639 33.319 31.823 -0.238 0.000 1.001 219 V HN 1.199 nan 8.190 nan 0.000 0.431 220 A N 5.526 128.324 122.820 -0.037 0.000 2.343 220 A HA 0.811 5.165 4.320 0.057 0.000 0.316 220 A C -1.508 176.110 177.584 0.057 0.000 1.104 220 A CA -0.548 51.580 52.037 0.152 0.000 0.768 220 A CB 0.883 19.974 19.000 0.152 0.000 1.213 220 A HN 0.873 nan 8.150 nan 0.000 0.456 221 W N 0.769 122.256 121.300 0.312 0.000 2.627 221 W HA 0.641 5.337 4.660 0.059 0.000 0.339 221 W C -0.850 176.002 176.519 0.554 0.000 1.058 221 W CA -0.071 57.501 57.345 0.379 0.000 1.223 221 W CB 1.847 31.490 29.460 0.305 0.000 1.389 221 W HN 0.699 nan 8.180 nan 0.000 0.541 222 W N 4.726 126.488 121.300 0.771 0.000 2.884 222 W HA 0.557 5.246 4.660 0.048 0.000 0.336 222 W C -1.427 175.486 176.519 0.656 0.000 1.038 222 W CA -1.567 56.149 57.345 0.618 0.000 1.247 222 W CB 0.872 30.636 29.460 0.506 0.000 1.351 222 W HN 0.223 nan 8.180 nan 0.000 0.446 223 V N 4.163 124.264 119.914 0.311 0.000 2.864 223 V HA 1.099 5.253 4.120 0.057 0.000 0.314 223 V C 0.023 175.719 176.094 -0.663 0.000 1.073 223 V CA -0.140 62.080 62.300 -0.134 0.000 0.956 223 V CB 1.201 33.027 31.823 0.004 0.000 1.023 223 V HN 1.150 nan 8.190 nan 0.000 0.435 224 G N 1.791 109.889 108.800 -1.170 0.000 2.344 224 G HA2 0.458 4.452 3.960 0.057 0.000 0.282 224 G HA3 0.458 4.452 3.960 0.057 0.000 0.282 224 G C -1.883 172.639 174.900 -0.630 0.000 1.281 224 G CA -0.195 44.404 45.100 -0.835 0.000 0.877 224 G HN 2.147 nan 8.290 nan 0.000 0.494 225 W N -0.836 120.293 121.300 -0.285 0.000 3.107 225 W HA 0.747 5.444 4.660 0.063 0.000 0.331 225 W C -1.328 175.235 176.519 0.073 0.000 1.204 225 W CA -1.473 55.807 57.345 -0.109 0.000 1.184 225 W CB 1.633 30.886 29.460 -0.345 0.000 1.421 225 W HN 0.482 nan 8.180 nan 0.000 0.544 226 V N 3.091 123.147 119.914 0.236 0.000 2.334 226 V HA 0.230 4.384 4.120 0.057 0.000 0.281 226 V C -0.234 175.966 176.094 0.176 0.000 1.016 226 V CA -0.897 61.493 62.300 0.150 0.000 0.832 226 V CB 1.025 32.885 31.823 0.062 0.000 0.999 226 V HN 0.605 nan 8.190 nan 0.000 0.439 227 E N 4.633 124.943 120.200 0.182 0.000 2.105 227 E HA 0.386 4.769 4.350 0.057 0.000 0.285 227 E C -0.453 176.266 176.600 0.198 0.000 1.055 227 E CA -0.375 56.124 56.400 0.164 0.000 0.843 227 E CB 1.594 31.407 29.700 0.188 0.000 1.067 227 E HN 0.505 nan 8.360 nan 0.000 0.398 228 K N 3.370 123.887 120.400 0.195 0.000 2.378 228 K HA 0.192 4.546 4.320 0.057 0.000 0.252 228 K C -0.285 176.409 176.600 0.156 0.000 0.931 228 K CA -0.300 56.104 56.287 0.195 0.000 0.794 228 K CB 1.390 33.992 32.500 0.170 0.000 1.181 228 K HN 0.400 nan 8.250 nan 0.000 0.425 229 E N 0.275 120.553 120.200 0.131 0.000 3.304 229 E HA -0.311 4.073 4.350 0.057 0.000 0.365 229 E C -0.024 176.627 176.600 0.085 0.000 1.512 229 E CA 2.370 58.829 56.400 0.099 0.000 1.642 229 E CB -0.932 28.825 29.700 0.095 0.000 1.738 229 E HN 0.639 nan 8.360 nan 0.000 0.483 230 T N -0.320 114.275 114.554 0.069 0.000 3.223 230 T HA 0.323 4.707 4.350 0.057 0.000 0.259 230 T C -0.607 174.110 174.700 0.029 0.000 1.015 230 T CA 0.631 62.763 62.100 0.053 0.000 0.908 230 T CB -0.030 68.864 68.868 0.044 0.000 1.054 230 T HN 0.205 nan 8.240 nan 0.000 0.567 231 E N -0.021 120.192 120.200 0.021 0.000 2.359 231 E HA 0.663 5.047 4.350 0.057 0.000 0.266 231 E C -1.551 174.962 176.600 -0.145 0.000 0.920 231 E CA -0.834 55.515 56.400 -0.085 0.000 0.788 231 E CB 2.131 31.766 29.700 -0.108 0.000 1.279 231 E HN 0.021 nan 8.360 nan 0.000 0.438 232 V N 3.044 122.728 119.914 -0.384 0.000 2.623 232 V HA 0.435 4.589 4.120 0.057 0.000 0.304 232 V C -1.396 174.246 176.094 -0.753 0.000 1.054 232 V CA -0.701 61.297 62.300 -0.502 0.000 0.882 232 V CB 1.317 32.736 31.823 -0.673 0.000 1.002 232 V HN 0.608 nan 8.190 nan 0.000 0.424 233 Y N 4.027 124.089 120.300 -0.397 0.000 2.326 233 Y HA 0.661 5.242 4.550 0.052 0.000 0.331 233 Y C -0.348 175.417 175.900 -0.225 0.000 0.962 233 Y CA -0.657 57.306 58.100 -0.228 0.000 1.167 233 Y CB 1.466 39.917 38.460 -0.016 0.000 1.148 233 Y HN 0.528 nan 8.280 nan 0.000 0.463 234 F N 4.662 124.747 119.950 0.225 0.000 2.385 234 F HA 0.576 5.135 4.527 0.053 0.000 0.336 234 F C -0.271 175.640 175.800 0.186 0.000 1.100 234 F CA -1.174 56.920 58.000 0.156 0.000 1.116 234 F CB 0.746 39.748 39.000 0.003 0.000 1.166 234 F HN 0.316 nan 8.300 nan 0.000 0.511 235 F N 0.468 120.560 119.950 0.235 0.000 2.608 235 F HA 0.896 5.454 4.527 0.051 0.000 0.309 235 F C -1.333 174.561 175.800 0.157 0.000 1.103 235 F CA -1.577 56.465 58.000 0.070 0.000 0.954 235 F CB 1.300 40.356 39.000 0.094 0.000 1.267 235 F HN 0.592 nan 8.300 nan 0.000 0.444 236 A N 3.851 126.839 122.820 0.279 0.000 2.353 236 A HA 0.729 5.083 4.320 0.057 0.000 0.299 236 A C -2.184 175.811 177.584 0.686 0.000 1.089 236 A CA -0.524 51.777 52.037 0.441 0.000 0.736 236 A CB 0.787 19.996 19.000 0.349 0.000 1.195 236 A HN 0.938 nan 8.150 nan 0.000 0.447 237 F N 3.965 124.356 119.950 0.734 0.000 2.482 237 F HA 0.685 5.245 4.527 0.056 0.000 0.331 237 F C -0.323 175.718 175.800 0.401 0.000 1.115 237 F CA -0.652 57.739 58.000 0.653 0.000 0.955 237 F CB 1.670 41.087 39.000 0.696 0.000 1.136 237 F HN 0.728 nan 8.300 nan 0.000 0.452 238 N N 5.500 123.760 118.700 -0.733 0.000 2.509 238 N HA 0.763 5.537 4.740 0.057 0.000 0.280 238 N C -1.562 173.245 175.510 -1.172 0.000 1.306 238 N CA -0.868 51.557 53.050 -1.040 0.000 0.782 238 N CB 1.986 39.543 38.487 -1.549 0.000 1.493 238 N HN 0.760 nan 8.380 nan 0.000 0.498 239 M N -1.878 117.281 119.600 -0.736 0.000 2.534 239 M HA 0.522 5.036 4.480 0.057 0.000 0.280 239 M C -2.042 174.081 176.300 -0.295 0.000 1.217 239 M CA -0.895 54.168 55.300 -0.395 0.000 0.893 239 M CB 2.084 34.657 32.600 -0.046 0.000 1.730 239 M HN 0.193 nan 8.290 nan 0.000 0.483 240 D N 2.709 122.995 120.400 -0.189 0.000 2.350 240 D HA 0.490 5.164 4.640 0.057 0.000 0.249 240 D C -1.009 175.278 176.300 -0.021 0.000 1.119 240 D CA 0.273 54.209 54.000 -0.107 0.000 0.886 240 D CB 2.001 42.765 40.800 -0.059 0.000 1.195 240 D HN 0.693 nan 8.370 nan 0.000 0.437 241 I N 0.934 121.519 120.570 0.025 0.000 2.447 241 I HA 0.156 4.360 4.170 0.057 0.000 0.287 241 I C -0.609 175.564 176.117 0.093 0.000 1.023 241 I CA -0.499 60.846 61.300 0.076 0.000 1.083 241 I CB 1.256 39.337 38.000 0.135 0.000 1.245 241 I HN 0.279 nan 8.210 nan 0.000 0.434 242 D N 3.976 124.415 120.400 0.065 0.000 2.539 242 D HA 0.201 4.875 4.640 0.057 0.000 0.232 242 D C -0.725 175.606 176.300 0.051 0.000 1.256 242 D CA -0.309 53.727 54.000 0.061 0.000 0.810 242 D CB 0.323 41.147 40.800 0.040 0.000 1.090 242 D HN 0.188 nan 8.370 nan 0.000 0.519 243 N N 0.860 119.585 118.700 0.042 0.000 2.346 243 N HA 0.123 4.897 4.740 0.057 0.000 0.289 243 N C 0.145 175.661 175.510 0.012 0.000 1.027 243 N CA -0.249 52.814 53.050 0.023 0.000 0.864 243 N CB 2.214 40.702 38.487 0.001 0.000 1.370 243 N HN -0.046 nan 8.380 nan 0.000 0.481 244 E N 0.621 120.835 120.200 0.023 0.000 2.086 244 E HA -0.188 4.196 4.350 0.057 0.000 0.200 244 E C 1.455 178.006 176.600 -0.083 0.000 1.012 244 E CA 1.438 57.835 56.400 -0.005 0.000 0.812 244 E CB -0.137 29.574 29.700 0.018 0.000 0.743 244 E HN 0.468 nan 8.360 nan 0.000 0.453 245 S N -0.465 115.199 115.700 -0.060 0.000 2.440 245 S HA -0.139 4.365 4.470 0.057 0.000 0.238 245 S C 1.330 175.872 174.600 -0.097 0.000 1.010 245 S CA 0.930 59.086 58.200 -0.075 0.000 0.972 245 S CB -0.038 63.131 63.200 -0.052 0.000 0.774 245 S HN 0.078 nan 8.310 nan 0.000 0.501 246 K N 0.826 121.170 120.400 -0.094 0.000 2.459 246 K HA 0.141 4.495 4.320 0.057 0.000 0.193 246 K C 1.672 178.186 176.600 -0.144 0.000 1.030 246 K CA -0.038 56.192 56.287 -0.095 0.000 1.026 246 K CB -0.477 31.993 32.500 -0.050 0.000 0.809 246 K HN 0.318 nan 8.250 nan 0.000 0.504 247 L N 3.028 124.116 121.223 -0.225 0.000 1.997 247 L HA -0.159 4.215 4.340 0.057 0.000 0.216 247 L C -1.059 175.664 176.870 -0.246 0.000 1.074 247 L CA 2.170 56.817 54.840 -0.322 0.000 0.763 247 L CB -1.321 40.424 42.059 -0.524 0.000 0.890 247 L HN 0.075 nan 8.230 nan 0.000 0.434 248 P HA -0.196 nan 4.420 nan 0.000 0.224 248 P C 2.007 179.153 177.300 -0.256 0.000 1.142 248 P CA 1.347 64.306 63.100 -0.236 0.000 0.778 248 P CB -0.176 31.406 31.700 -0.197 0.000 0.764 249 L N 0.054 121.148 121.223 -0.214 0.000 2.275 249 L HA -0.070 4.304 4.340 0.057 0.000 0.215 249 L C 2.828 179.495 176.870 -0.339 0.000 1.119 249 L CA 0.915 55.616 54.840 -0.232 0.000 0.790 249 L CB -0.683 41.293 42.059 -0.138 0.000 0.919 249 L HN 0.037 nan 8.230 nan 0.000 0.443 250 R N 0.155 120.491 120.500 -0.273 0.000 2.293 250 R HA -0.174 4.200 4.340 0.057 0.000 0.219 250 R C 1.689 177.641 176.300 -0.580 0.000 1.091 250 R CA 1.235 57.128 56.100 -0.345 0.000 1.004 250 R CB -0.188 30.128 30.300 0.027 0.000 0.865 250 R HN 0.272 nan 8.270 nan 0.000 0.469 251 K N 0.229 120.278 120.400 -0.585 0.000 2.399 251 K HA 0.069 4.422 4.320 0.057 0.000 0.196 251 K C 1.950 178.248 176.600 -0.503 0.000 1.117 251 K CA 0.681 56.553 56.287 -0.692 0.000 0.965 251 K CB 0.683 32.696 32.500 -0.811 0.000 0.983 251 K HN 0.250 nan 8.250 nan 0.000 0.531 252 S N 0.524 115.952 115.700 -0.452 0.000 2.406 252 S HA -0.010 4.494 4.470 0.057 0.000 0.224 252 S C 1.956 176.282 174.600 -0.456 0.000 1.030 252 S CA 0.421 58.392 58.200 -0.382 0.000 0.958 252 S CB -0.299 62.724 63.200 -0.295 0.000 0.811 252 S HN 0.127 nan 8.310 nan 0.000 0.489 253 I N 3.028 123.248 120.570 -0.583 0.000 2.113 253 I HA -0.071 4.133 4.170 0.057 0.000 0.238 253 I C -0.496 175.124 176.117 -0.829 0.000 1.070 253 I CA 1.240 62.116 61.300 -0.707 0.000 1.332 253 I CB -1.386 36.118 38.000 -0.826 0.000 1.044 253 I HN 0.269 nan 8.210 nan 0.000 0.402 254 P HA -0.128 nan 4.420 nan 0.000 0.219 254 P C 1.505 178.341 177.300 -0.773 0.000 1.146 254 P CA 1.600 64.022 63.100 -1.129 0.000 0.808 254 P CB -0.270 30.982 31.700 -0.746 0.000 0.779 255 T N 0.552 114.811 114.554 -0.493 0.000 2.701 255 T HA -0.085 4.299 4.350 0.057 0.000 0.263 255 T C 1.832 176.302 174.700 -0.383 0.000 1.040 255 T CA 1.236 63.116 62.100 -0.365 0.000 1.147 255 T CB -0.428 68.281 68.868 -0.265 0.000 0.865 255 T HN 0.236 nan 8.240 nan 0.000 0.426 256 K N 0.452 120.619 120.400 -0.389 0.000 2.209 256 K HA 0.036 4.390 4.320 0.057 0.000 0.204 256 K C 2.169 178.560 176.600 -0.349 0.000 1.048 256 K CA 0.934 57.027 56.287 -0.322 0.000 0.940 256 K CB -0.284 32.043 32.500 -0.288 0.000 0.729 256 K HN 0.369 nan 8.250 nan 0.000 0.451 257 I N 0.609 120.871 120.570 -0.513 0.000 2.277 257 I HA -0.220 3.984 4.170 0.057 0.000 0.243 257 I C 2.364 178.215 176.117 -0.443 0.000 1.094 257 I CA 1.050 61.996 61.300 -0.590 0.000 1.393 257 I CB -0.084 37.309 38.000 -1.012 0.000 1.078 257 I HN 0.115 nan 8.210 nan 0.000 0.417 258 M N 0.017 119.346 119.600 -0.451 0.000 2.296 258 M HA -0.196 4.318 4.480 0.057 0.000 0.265 258 M C 2.223 178.361 176.300 -0.271 0.000 1.064 258 M CA 1.494 56.600 55.300 -0.323 0.000 1.109 258 M CB -0.474 31.916 32.600 -0.352 0.000 1.396 258 M HN 0.258 nan 8.290 nan 0.000 0.430 259 E N 0.912 120.956 120.200 -0.260 0.000 2.031 259 E HA -0.194 4.190 4.350 0.057 0.000 0.193 259 E C 1.912 178.428 176.600 -0.140 0.000 0.994 259 E CA 2.146 58.428 56.400 -0.196 0.000 0.800 259 E CB 0.040 29.631 29.700 -0.182 0.000 0.752 259 E HN 0.476 nan 8.360 nan 0.000 0.447 260 S N -0.094 115.531 115.700 -0.125 0.000 2.461 260 S HA -0.031 4.473 4.470 0.057 0.000 0.228 260 S C 1.738 176.332 174.600 -0.011 0.000 1.005 260 S CA 0.485 58.651 58.200 -0.058 0.000 0.942 260 S CB -0.022 63.156 63.200 -0.038 0.000 0.776 260 S HN 0.191 nan 8.310 nan 0.000 0.514 261 E N 1.756 121.944 120.200 -0.020 0.000 2.204 261 E HA 0.021 4.404 4.350 0.057 0.000 0.195 261 E C 1.435 178.031 176.600 -0.006 0.000 0.990 261 E CA 0.965 57.391 56.400 0.043 0.000 0.821 261 E CB -0.674 29.056 29.700 0.049 0.000 0.750 261 E HN 0.808 nan 8.360 nan 0.000 0.477 262 G N 0.052 108.812 108.800 -0.066 0.000 2.151 262 G HA2 -0.199 3.795 3.960 0.057 0.000 0.156 262 G HA3 -0.199 3.795 3.960 0.057 0.000 0.156 262 G C 0.725 175.552 174.900 -0.122 0.000 1.017 262 G CA 0.336 45.397 45.100 -0.064 0.000 0.686 262 G HN 0.259 nan 8.290 nan 0.000 0.503 263 I N -0.738 119.705 120.570 -0.211 0.000 3.341 263 I HA 0.424 4.627 4.170 0.057 0.000 0.243 263 I C 1.326 177.278 176.117 -0.275 0.000 1.094 263 I CA 0.481 61.591 61.300 -0.317 0.000 1.507 263 I CB 0.027 37.696 38.000 -0.552 0.000 1.441 263 I HN 0.208 nan 8.210 nan 0.000 0.465 264 I N 0.000 120.389 120.570 -0.302 0.000 2.984 264 I HA 0.000 4.204 4.170 0.057 0.000 0.288 264 I CA 0.000 61.104 61.300 -0.327 0.000 1.566 264 I CB 0.000 37.692 38.000 -0.513 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494