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 1kqc_1_C DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.017 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 3 I N 4.129 124.688 120.570 -0.017 0.000 2.493 3 I HA -0.043 4.123 4.170 -0.006 0.000 0.254 3 I C 1.396 177.503 176.117 -0.018 0.000 1.160 3 I CA 1.040 62.328 61.300 -0.020 0.000 1.445 3 I CB -0.054 37.935 38.000 -0.018 0.000 1.086 3 I HN 0.622 nan 8.210 nan 0.000 0.433 4 I N -0.239 120.323 120.570 -0.013 0.000 2.315 4 I HA -0.177 3.989 4.170 -0.006 0.000 0.248 4 I C 2.452 178.561 176.117 -0.013 0.000 1.117 4 I CA 1.043 62.336 61.300 -0.011 0.000 1.404 4 I CB -1.606 36.389 38.000 -0.008 0.000 1.071 4 I HN 0.167 nan 8.210 nan 0.000 0.419 5 S N 0.733 116.425 115.700 -0.014 0.000 2.383 5 S HA -0.085 4.381 4.470 -0.006 0.000 0.227 5 S C 2.276 176.865 174.600 -0.018 0.000 1.026 5 S CA 0.882 59.073 58.200 -0.015 0.000 0.981 5 S CB -0.244 62.947 63.200 -0.014 0.000 0.818 5 S HN 0.240 nan 8.310 nan 0.000 0.472 6 V N 2.151 122.052 119.914 -0.021 0.000 2.261 6 V HA -0.206 3.910 4.120 -0.006 0.000 0.246 6 V C 2.699 178.777 176.094 -0.026 0.000 1.047 6 V CA 1.752 64.036 62.300 -0.027 0.000 1.015 6 V CB -1.260 30.541 31.823 -0.035 0.000 0.642 6 V HN 0.542 nan 8.190 nan 0.000 0.446 7 A N -0.352 122.454 122.820 -0.024 0.000 1.940 7 A HA -0.157 4.160 4.320 -0.006 0.000 0.219 7 A C 2.146 179.721 177.584 -0.015 0.000 1.176 7 A CA 1.804 53.829 52.037 -0.021 0.000 0.631 7 A CB -0.537 18.454 19.000 -0.016 0.000 0.814 7 A HN 0.539 nan 8.150 nan 0.000 0.446 8 L N -1.828 119.386 121.223 -0.014 0.000 2.492 8 L HA 0.019 4.355 4.340 -0.006 0.000 0.223 8 L C 2.285 179.146 176.870 -0.015 0.000 1.132 8 L CA 1.169 56.001 54.840 -0.013 0.000 0.850 8 L CB -0.091 41.960 42.059 -0.013 0.000 0.966 8 L HN 0.275 nan 8.230 nan 0.000 0.454 9 K N 0.990 121.382 120.400 -0.015 0.000 2.350 9 K HA 0.057 4.374 4.320 -0.006 0.000 0.196 9 K C 0.838 177.444 176.600 0.010 0.000 1.084 9 K CA -0.102 56.177 56.287 -0.014 0.000 0.967 9 K CB 0.312 32.802 32.500 -0.017 0.000 0.950 9 K HN 0.163 nan 8.250 nan 0.000 0.512 10 R N 1.445 121.946 120.500 0.002 0.000 2.756 10 R HA 0.082 4.418 4.340 -0.006 0.000 0.264 10 R C -0.123 176.204 176.300 0.045 0.000 1.026 10 R CA 0.126 56.225 56.100 -0.000 0.000 1.121 10 R CB -0.051 30.217 30.300 -0.053 0.000 0.999 10 R HN 0.278 nan 8.270 nan 0.000 0.449 11 H N -1.283 117.716 119.070 -0.118 0.000 3.017 11 H HA 0.261 4.813 4.556 -0.006 0.000 0.346 11 H C -1.488 173.765 175.328 -0.125 0.000 1.286 11 H CA -1.065 54.910 56.048 -0.121 0.000 1.120 11 H CB 1.270 30.938 29.762 -0.157 0.000 1.860 11 H HN 0.580 nan 8.280 nan 0.000 0.542 12 S N 1.694 117.273 115.700 -0.202 0.000 2.430 12 S HA 0.137 4.604 4.470 -0.006 0.000 0.282 12 S C -0.065 174.335 174.600 -0.334 0.000 1.186 12 S CA -0.168 57.896 58.200 -0.226 0.000 1.060 12 S CB -0.127 63.034 63.200 -0.065 0.000 0.966 12 S HN 0.520 nan 8.310 nan 0.000 0.501 13 T N 4.952 119.203 114.554 -0.506 0.000 2.870 13 T HA 0.116 4.463 4.350 -0.006 0.000 0.300 13 T C 1.145 175.655 174.700 -0.316 0.000 0.989 13 T CA -0.324 61.462 62.100 -0.522 0.000 1.139 13 T CB 0.453 68.799 68.868 -0.869 0.000 0.920 13 T HN 0.399 nan 8.240 nan 0.000 0.537 14 K N 1.070 121.271 120.400 -0.331 0.000 2.358 14 K HA 0.437 4.753 4.320 -0.006 0.000 0.200 14 K C 0.265 176.825 176.600 -0.066 0.000 1.030 14 K CA -0.015 56.119 56.287 -0.255 0.000 1.097 14 K CB 0.935 32.929 32.500 -0.844 0.000 0.862 14 K HN 0.636 nan 8.250 nan 0.000 0.534 15 A N 0.906 123.636 122.820 -0.151 0.000 2.491 15 A HA 0.637 4.953 4.320 -0.006 0.000 0.293 15 A C -1.443 176.068 177.584 -0.123 0.000 1.047 15 A CA -0.711 51.336 52.037 0.015 0.000 0.735 15 A CB 0.588 19.636 19.000 0.081 0.000 1.281 15 A HN 0.020 nan 8.150 nan 0.000 0.398 16 F N 0.955 120.951 119.950 0.077 0.000 2.470 16 F HA 0.474 4.997 4.527 -0.006 0.000 0.329 16 F C 0.490 176.324 175.800 0.056 0.000 1.072 16 F CA -0.400 57.642 58.000 0.071 0.000 0.989 16 F CB 1.526 40.559 39.000 0.055 0.000 1.193 16 F HN 0.561 nan 8.300 nan 0.000 0.481 17 D N 1.542 122.086 120.400 0.239 0.000 2.365 17 D HA 0.276 4.912 4.640 -0.006 0.000 0.237 17 D C 0.696 177.089 176.300 0.154 0.000 1.190 17 D CA 0.071 54.155 54.000 0.139 0.000 0.867 17 D CB 1.499 42.345 40.800 0.076 0.000 1.050 17 D HN 0.644 nan 8.370 nan 0.000 0.491 18 A N 2.936 125.827 122.820 0.118 0.000 2.172 18 A HA -0.113 4.204 4.320 -0.006 0.000 0.216 18 A C 1.872 179.495 177.584 0.066 0.000 1.154 18 A CA 1.309 53.398 52.037 0.087 0.000 0.701 18 A CB -0.178 18.861 19.000 0.065 0.000 0.789 18 A HN 0.535 nan 8.150 nan 0.000 0.465 19 S N -1.145 114.591 115.700 0.061 0.000 2.548 19 S HA 0.177 4.643 4.470 -0.006 0.000 0.215 19 S C 0.520 175.149 174.600 0.049 0.000 0.976 19 S CA -0.183 58.042 58.200 0.042 0.000 0.908 19 S CB -0.042 63.172 63.200 0.024 0.000 0.781 19 S HN 0.432 nan 8.310 nan 0.000 0.519 20 K N 2.230 122.680 120.400 0.083 0.000 2.354 20 K HA 0.364 4.681 4.320 -0.006 0.000 0.257 20 K C -0.694 176.026 176.600 0.200 0.000 1.062 20 K CA -0.562 55.792 56.287 0.111 0.000 0.971 20 K CB 0.846 33.398 32.500 0.086 0.000 1.305 20 K HN 0.042 nan 8.250 nan 0.000 0.449 21 K N 2.319 122.808 120.400 0.147 0.000 2.098 21 K HA 0.359 4.675 4.320 -0.006 0.000 0.257 21 K C 0.517 177.221 176.600 0.172 0.000 0.999 21 K CA -0.598 55.785 56.287 0.159 0.000 0.924 21 K CB 1.095 33.664 32.500 0.116 0.000 1.028 21 K HN 0.408 nan 8.250 nan 0.000 0.466 22 L N 1.478 122.790 121.223 0.148 0.000 2.452 22 L HA 0.086 4.422 4.340 -0.006 0.000 0.267 22 L C 1.314 178.210 176.870 0.044 0.000 1.188 22 L CA -0.179 54.681 54.840 0.034 0.000 0.821 22 L CB 0.298 42.233 42.059 -0.207 0.000 1.102 22 L HN 0.760 nan 8.230 nan 0.000 0.470 23 T N -1.186 113.379 114.554 0.018 0.000 2.788 23 T HA 0.291 4.637 4.350 -0.006 0.000 0.287 23 T C 1.138 175.833 174.700 -0.009 0.000 1.007 23 T CA -0.167 61.942 62.100 0.015 0.000 1.005 23 T CB 1.341 70.214 68.868 0.009 0.000 1.012 23 T HN 0.649 nan 8.240 nan 0.000 0.530 24 A N -0.066 122.755 122.820 0.003 0.000 1.933 24 A HA -0.082 4.235 4.320 -0.006 0.000 0.218 24 A C 2.306 179.875 177.584 -0.025 0.000 1.175 24 A CA 1.909 53.946 52.037 -0.001 0.000 0.628 24 A CB -1.145 17.859 19.000 0.007 0.000 0.814 24 A HN 1.039 nan 8.150 nan 0.000 0.444 25 E N -0.178 120.006 120.200 -0.027 0.000 2.072 25 E HA -0.205 4.141 4.350 -0.006 0.000 0.191 25 E C 1.878 178.444 176.600 -0.058 0.000 0.985 25 E CA 1.271 57.650 56.400 -0.036 0.000 0.801 25 E CB -0.117 29.566 29.700 -0.028 0.000 0.750 25 E HN 0.754 nan 8.360 nan 0.000 0.452 26 E N 0.126 120.283 120.200 -0.071 0.000 2.106 26 E HA -0.168 4.178 4.350 -0.006 0.000 0.192 26 E C 2.039 178.544 176.600 -0.157 0.000 0.984 26 E CA 0.809 57.146 56.400 -0.106 0.000 0.806 26 E CB -0.111 29.526 29.700 -0.105 0.000 0.750 26 E HN 0.332 nan 8.360 nan 0.000 0.458 27 A N 1.590 124.296 122.820 -0.190 0.000 1.933 27 A HA -0.211 4.105 4.320 -0.006 0.000 0.218 27 A C 1.974 179.481 177.584 -0.128 0.000 1.175 27 A CA 1.268 53.153 52.037 -0.253 0.000 0.628 27 A CB -0.227 18.663 19.000 -0.184 0.000 0.814 27 A HN 0.062 nan 8.150 nan 0.000 0.444 28 E N 0.208 120.360 120.200 -0.080 0.000 2.107 28 E HA -0.114 4.233 4.350 -0.006 0.000 0.191 28 E C 1.914 178.481 176.600 -0.055 0.000 0.982 28 E CA 1.088 57.457 56.400 -0.052 0.000 0.809 28 E CB -0.295 29.384 29.700 -0.035 0.000 0.756 28 E HN 0.662 nan 8.360 nan 0.000 0.459 29 K N 0.812 121.172 120.400 -0.067 0.000 2.097 29 K HA -0.056 4.260 4.320 -0.006 0.000 0.205 29 K C 2.376 178.943 176.600 -0.055 0.000 1.050 29 K CA 1.222 57.472 56.287 -0.063 0.000 0.938 29 K CB -0.311 32.144 32.500 -0.075 0.000 0.718 29 K HN 0.240 nan 8.250 nan 0.000 0.442 30 I N -1.268 119.265 120.570 -0.062 0.000 2.493 30 I HA -0.188 3.978 4.170 -0.006 0.000 0.254 30 I C 1.691 177.814 176.117 0.009 0.000 1.160 30 I CA 1.287 62.603 61.300 0.027 0.000 1.445 30 I CB -0.162 37.872 38.000 0.056 0.000 1.086 30 I HN -0.051 nan 8.210 nan 0.000 0.433 31 K N 1.051 121.402 120.400 -0.082 0.000 2.103 31 K HA -0.045 4.271 4.320 -0.006 0.000 0.204 31 K C 2.113 178.652 176.600 -0.102 0.000 1.052 31 K CA 1.803 57.997 56.287 -0.155 0.000 0.945 31 K CB -0.243 32.190 32.500 -0.112 0.000 0.722 31 K HN 0.355 nan 8.250 nan 0.000 0.443 32 T N 2.204 116.749 114.554 -0.015 0.000 2.746 32 T HA -0.114 4.232 4.350 -0.006 0.000 0.267 32 T C 1.857 176.620 174.700 0.106 0.000 1.039 32 T CA 1.030 63.181 62.100 0.085 0.000 1.142 32 T CB -0.172 68.711 68.868 0.025 0.000 0.866 32 T HN 0.110 nan 8.240 nan 0.000 0.444 33 L N 0.310 121.553 121.223 0.032 0.000 2.042 33 L HA -0.078 4.258 4.340 -0.006 0.000 0.210 33 L C 2.464 179.307 176.870 -0.044 0.000 1.076 33 L CA 1.154 56.026 54.840 0.054 0.000 0.749 33 L CB -0.540 41.587 42.059 0.114 0.000 0.893 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 L N -0.817 120.239 121.223 -0.278 0.000 2.017 34 L HA -0.253 4.083 4.340 -0.006 0.000 0.208 34 L C 2.697 179.209 176.870 -0.596 0.000 1.073 34 L CA 1.415 55.762 54.840 -0.821 0.000 0.745 34 L CB -0.546 40.593 42.059 -1.533 0.000 0.894 34 L HN 0.380 nan 8.230 nan 0.000 0.432 35 Q N -0.348 119.287 119.800 -0.275 0.000 2.079 35 Q HA -0.212 4.124 4.340 -0.006 0.000 0.200 35 Q C 1.603 177.540 176.000 -0.105 0.000 0.974 35 Q CA 1.688 57.435 55.803 -0.093 0.000 0.840 35 Q CB -0.021 28.671 28.738 -0.077 0.000 0.898 35 Q HN 0.502 nan 8.270 nan 0.000 0.430 36 Y N 0.449 120.768 120.300 0.031 0.000 2.470 36 Y HA 0.201 4.748 4.550 -0.006 0.000 0.284 36 Y C 0.744 176.706 175.900 0.104 0.000 1.188 36 Y CA -0.092 58.056 58.100 0.080 0.000 1.269 36 Y CB 0.500 38.981 38.460 0.036 0.000 1.094 36 Y HN -0.006 nan 8.280 nan 0.000 0.518 37 S N 2.569 118.366 115.700 0.163 0.000 2.568 37 S HA 0.121 4.587 4.470 -0.006 0.000 0.282 37 S C -2.016 172.777 174.600 0.322 0.000 1.338 37 S CA -1.310 56.989 58.200 0.165 0.000 1.045 37 S CB 0.418 63.612 63.200 -0.009 0.000 0.873 37 S HN 0.107 nan 8.310 nan 0.000 0.516 38 P HA 0.390 nan 4.420 nan 0.000 0.277 38 P C -1.159 176.317 177.300 0.294 0.000 1.271 38 P CA -0.479 62.760 63.100 0.232 0.000 0.795 38 P CB 0.967 32.756 31.700 0.148 0.000 1.101 39 S N -2.241 113.549 115.700 0.150 0.000 2.578 39 S HA 0.270 4.736 4.470 -0.006 0.000 0.272 39 S C -0.633 173.943 174.600 -0.040 0.000 1.145 39 S CA -0.860 57.363 58.200 0.039 0.000 0.835 39 S CB 0.570 63.680 63.200 -0.150 0.000 1.104 39 S HN 0.433 nan 8.310 nan 0.000 0.458 40 S N 1.961 117.607 115.700 -0.090 0.000 2.544 40 S HA 0.363 4.830 4.470 -0.006 0.000 0.290 40 S C 1.333 175.926 174.600 -0.012 0.000 1.276 40 S CA 1.189 59.376 58.200 -0.021 0.000 1.075 40 S CB -1.025 62.261 63.200 0.143 0.000 0.849 40 S HN 2.469 nan 8.310 nan 0.000 0.494 41 T N 1.968 116.514 114.554 -0.014 0.000 5.060 41 T HA -0.321 4.025 4.350 -0.006 0.000 0.309 41 T C 0.323 175.037 174.700 0.023 0.000 1.248 41 T CA 1.575 63.692 62.100 0.028 0.000 2.322 41 T CB -2.752 66.202 68.868 0.142 0.000 1.982 41 T HN 1.366 nan 8.240 nan 0.000 0.955 42 N N -0.227 118.462 118.700 -0.018 0.000 2.735 42 N HA -0.238 4.498 4.740 -0.006 0.000 0.248 42 N C 1.025 176.479 175.510 -0.094 0.000 1.083 42 N CA 1.933 54.959 53.050 -0.039 0.000 0.703 42 N CB -1.466 37.020 38.487 -0.001 0.000 1.005 42 N HN 1.252 nan 8.380 nan 0.000 0.550 43 S N -0.844 114.769 115.700 -0.146 0.000 2.447 43 S HA -0.164 4.302 4.470 -0.006 0.000 0.233 43 S C 0.706 175.177 174.600 -0.216 0.000 1.006 43 S CA 1.055 59.173 58.200 -0.136 0.000 0.957 43 S CB -0.272 62.783 63.200 -0.241 0.000 0.773 43 S HN 0.542 nan 8.310 nan 0.000 0.507 44 Q N 1.556 120.976 119.800 -0.633 0.000 2.402 44 Q HA -0.119 4.218 4.340 -0.006 0.000 0.356 44 Q C -2.172 173.246 176.000 -0.970 0.000 1.344 44 Q CA 0.483 55.467 55.803 -1.365 0.000 1.062 44 Q CB -1.524 26.875 28.738 -0.565 0.000 1.268 44 Q HN 0.591 nan 8.270 nan 0.000 0.383 45 P HA -0.003 nan 4.420 nan 0.000 0.228 45 P C -0.958 176.160 177.300 -0.305 0.000 1.748 45 P CA 0.350 63.116 63.100 -0.556 0.000 0.909 45 P CB -0.697 30.721 31.700 -0.470 0.000 1.882 46 W N -0.597 120.639 121.300 -0.106 0.000 3.038 46 W HA 0.723 5.379 4.660 -0.006 0.000 0.347 46 W C -1.553 174.680 176.519 -0.476 0.000 1.219 46 W CA -1.379 55.801 57.345 -0.275 0.000 1.142 46 W CB 0.234 29.426 29.460 -0.446 0.000 1.484 46 W HN -0.015 nan 8.180 nan 0.000 0.586 47 H N -0.352 118.273 119.070 -0.741 0.000 3.046 47 H HA 0.658 5.210 4.556 -0.006 0.000 0.363 47 H C -2.026 172.580 175.328 -1.203 0.000 1.203 47 H CA -1.332 54.103 56.048 -1.021 0.000 1.169 47 H CB 1.542 30.374 29.762 -1.551 0.000 1.851 47 H HN 0.322 nan 8.280 nan 0.000 0.546 48 F N 3.717 123.118 119.950 -0.915 0.000 2.540 48 F HA 0.468 4.992 4.527 -0.005 0.000 0.317 48 F C -0.481 174.910 175.800 -0.682 0.000 1.104 48 F CA -0.769 56.772 58.000 -0.764 0.000 0.913 48 F CB 1.484 39.985 39.000 -0.832 0.000 1.170 48 F HN 0.279 nan 8.300 nan 0.000 0.450 49 I N 3.586 123.931 120.570 -0.375 0.000 2.321 49 I HA 0.395 4.562 4.170 -0.006 0.000 0.291 49 I C -0.859 175.060 176.117 -0.330 0.000 0.998 49 I CA -0.843 60.239 61.300 -0.362 0.000 1.227 49 I CB 1.502 39.173 38.000 -0.547 0.000 1.368 49 I HN 0.263 nan 8.210 nan 0.000 0.466 50 V N 6.654 126.421 119.914 -0.245 0.000 2.275 50 V HA 0.441 4.557 4.120 -0.006 0.000 0.272 50 V C 0.448 176.454 176.094 -0.146 0.000 1.028 50 V CA -0.551 61.634 62.300 -0.191 0.000 0.810 50 V CB 1.133 32.873 31.823 -0.139 0.000 1.043 50 V HN 0.806 nan 8.190 nan 0.000 0.453 51 A N 3.580 126.300 122.820 -0.166 0.000 2.276 51 A HA 0.638 4.954 4.320 -0.006 0.000 0.300 51 A C 0.947 178.402 177.584 -0.214 0.000 1.235 51 A CA 0.237 52.191 52.037 -0.138 0.000 0.867 51 A CB 0.778 19.721 19.000 -0.095 0.000 1.137 51 A HN 0.991 nan 8.150 nan 0.000 0.527 52 S N 0.911 116.445 115.700 -0.275 0.000 2.589 52 S HA 0.110 4.576 4.470 -0.006 0.000 0.235 52 S C 0.836 175.269 174.600 -0.278 0.000 1.051 52 S CA 0.592 58.497 58.200 -0.492 0.000 0.978 52 S CB -0.538 62.130 63.200 -0.887 0.000 0.929 52 S HN 1.062 nan 8.310 nan 0.000 0.523 53 T N -0.139 114.320 114.554 -0.159 0.000 2.874 53 T HA 0.444 4.790 4.350 -0.006 0.000 0.281 53 T C 0.836 175.495 174.700 -0.069 0.000 0.994 53 T CA -0.392 61.652 62.100 -0.094 0.000 1.015 53 T CB 1.487 70.321 68.868 -0.056 0.000 1.028 53 T HN 0.214 nan 8.240 nan 0.000 0.523 54 E N 0.557 120.729 120.200 -0.048 0.000 2.058 54 E HA -0.222 4.124 4.350 -0.006 0.000 0.194 54 E C 1.889 178.475 176.600 -0.023 0.000 0.997 54 E CA 1.633 58.014 56.400 -0.032 0.000 0.801 54 E CB -0.060 29.628 29.700 -0.021 0.000 0.746 54 E HN 0.835 nan 8.360 nan 0.000 0.450 55 E N -0.586 119.602 120.200 -0.020 0.000 2.077 55 E HA -0.143 4.203 4.350 -0.006 0.000 0.193 55 E C 2.059 178.658 176.600 -0.001 0.000 0.989 55 E CA 0.805 57.197 56.400 -0.014 0.000 0.800 55 E CB -0.210 29.480 29.700 -0.017 0.000 0.746 55 E HN 0.410 nan 8.360 nan 0.000 0.452 56 G N 1.629 110.433 108.800 0.008 0.000 2.421 56 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.216 56 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.216 56 G C 1.486 176.429 174.900 0.072 0.000 1.171 56 G CA 0.600 45.735 45.100 0.059 0.000 0.775 56 G HN 0.110 nan 8.290 nan 0.000 0.543 57 K N 0.504 120.905 120.400 0.001 0.000 2.148 57 K HA 0.138 4.454 4.320 -0.006 0.000 0.204 57 K C 2.883 179.489 176.600 0.010 0.000 1.050 57 K CA 0.742 57.020 56.287 -0.015 0.000 0.942 57 K CB -0.119 32.344 32.500 -0.061 0.000 0.724 57 K HN 0.268 nan 8.250 nan 0.000 0.446 58 A N 1.660 124.485 122.820 0.009 0.000 1.933 58 A HA -0.168 4.148 4.320 -0.006 0.000 0.218 58 A C 2.019 179.616 177.584 0.023 0.000 1.175 58 A CA 1.202 53.245 52.037 0.010 0.000 0.628 58 A CB -0.309 18.690 19.000 -0.001 0.000 0.814 58 A HN 0.197 nan 8.150 nan 0.000 0.444 59 R N -0.708 119.812 120.500 0.034 0.000 2.073 59 R HA -0.081 4.255 4.340 -0.006 0.000 0.234 59 R C 2.034 178.423 176.300 0.147 0.000 1.134 59 R CA 1.509 57.620 56.100 0.017 0.000 0.952 59 R CB -0.627 29.621 30.300 -0.086 0.000 0.850 59 R HN 0.379 nan 8.270 nan 0.000 0.433 60 V N 1.187 121.247 119.914 0.243 0.000 2.343 60 V HA -0.221 3.895 4.120 -0.006 0.000 0.247 60 V C 2.385 178.529 176.094 0.084 0.000 1.051 60 V CA 1.891 64.310 62.300 0.198 0.000 1.036 60 V CB -0.706 31.134 31.823 0.029 0.000 0.654 60 V HN 0.417 nan 8.190 nan 0.000 0.451 61 A N -0.534 122.315 122.820 0.049 0.000 2.131 61 A HA -0.225 4.091 4.320 -0.006 0.000 0.220 61 A C 2.220 179.836 177.584 0.054 0.000 1.158 61 A CA 1.589 53.646 52.037 0.033 0.000 0.665 61 A CB -0.477 18.535 19.000 0.020 0.000 0.795 61 A HN 0.567 nan 8.150 nan 0.000 0.460 62 K N 0.401 120.840 120.400 0.064 0.000 2.209 62 K HA -0.122 4.194 4.320 -0.006 0.000 0.204 62 K C 2.091 178.748 176.600 0.095 0.000 1.048 62 K CA 1.459 57.784 56.287 0.063 0.000 0.940 62 K CB -0.164 32.363 32.500 0.045 0.000 0.729 62 K HN 0.689 nan 8.250 nan 0.000 0.451 63 S N -0.101 115.678 115.700 0.131 0.000 2.561 63 S HA 0.040 4.506 4.470 -0.006 0.000 0.225 63 S C 1.765 176.491 174.600 0.209 0.000 0.977 63 S CA 0.601 58.922 58.200 0.200 0.000 0.926 63 S CB 0.261 63.640 63.200 0.298 0.000 0.769 63 S HN 0.256 nan 8.310 nan 0.000 0.533 64 A N 0.694 123.596 122.820 0.136 0.000 2.252 64 A HA 0.776 5.092 4.320 -0.006 0.000 0.213 64 A C 1.223 178.855 177.584 0.080 0.000 1.188 64 A CA 0.229 52.335 52.037 0.114 0.000 0.863 64 A CB -0.551 18.478 19.000 0.048 0.000 0.893 64 A HN 0.736 nan 8.150 nan 0.000 0.495 65 A N -0.883 121.979 122.820 0.070 0.000 2.409 65 A HA 0.489 4.805 4.320 -0.006 0.000 0.246 65 A C 1.608 179.209 177.584 0.028 0.000 1.099 65 A CA 0.681 52.744 52.037 0.043 0.000 0.789 65 A CB -0.776 18.248 19.000 0.039 0.000 1.053 65 A HN 2.113 nan 8.150 nan 0.000 0.503 66 G N -0.108 108.697 108.800 0.009 0.000 2.565 66 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.295 66 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.295 66 G C 1.112 175.975 174.900 -0.060 0.000 1.165 66 G CA 1.210 46.300 45.100 -0.017 0.000 0.977 66 G HN 1.441 nan 8.290 nan 0.000 0.546 67 T N 0.240 114.709 114.554 -0.142 0.000 2.737 67 T HA -0.129 4.217 4.350 -0.006 0.000 0.269 67 T C 1.698 176.161 174.700 -0.394 0.000 1.040 67 T CA 2.471 64.395 62.100 -0.293 0.000 1.142 67 T CB -0.234 68.331 68.868 -0.505 0.000 0.861 67 T HN 0.426 nan 8.240 nan 0.000 0.456 68 Y N 0.457 120.662 120.300 -0.158 0.000 2.683 68 Y HA 0.435 4.981 4.550 -0.007 0.000 0.297 68 Y C 1.642 177.228 175.900 -0.524 0.000 1.147 68 Y CA -1.262 56.536 58.100 -0.503 0.000 1.274 68 Y CB -0.563 37.682 38.460 -0.357 0.000 1.143 68 Y HN -0.029 nan 8.280 nan 0.000 0.527 69 V N 0.868 120.702 119.914 -0.133 0.000 2.546 69 V HA -0.330 3.786 4.120 -0.006 0.000 0.254 69 V C 2.085 178.192 176.094 0.022 0.000 1.076 69 V CA 2.199 64.486 62.300 -0.022 0.000 1.087 69 V CB -0.619 31.232 31.823 0.047 0.000 0.674 69 V HN 0.560 nan 8.190 nan 0.000 0.470 70 F N 0.371 120.414 119.950 0.155 0.000 2.583 70 F HA 0.053 4.576 4.527 -0.007 0.000 0.297 70 F C 1.624 177.534 175.800 0.183 0.000 1.131 70 F CA 1.102 59.197 58.000 0.159 0.000 1.467 70 F CB -0.925 38.169 39.000 0.155 0.000 1.097 70 F HN 0.231 nan 8.300 nan 0.000 0.586 71 N N 0.434 119.098 118.700 -0.061 0.000 2.184 71 N HA -0.028 4.708 4.740 -0.006 0.000 0.206 71 N C 1.605 177.149 175.510 0.057 0.000 1.151 71 N CA 0.332 53.416 53.050 0.057 0.000 0.878 71 N CB -0.045 38.411 38.487 -0.051 0.000 1.014 71 N HN 0.555 nan 8.380 nan 0.000 0.512 72 E N 1.787 122.015 120.200 0.046 0.000 2.058 72 E HA -0.107 4.239 4.350 -0.006 0.000 0.194 72 E C 1.434 178.074 176.600 0.067 0.000 0.997 72 E CA 1.048 57.478 56.400 0.050 0.000 0.801 72 E CB 0.197 29.927 29.700 0.050 0.000 0.746 72 E HN 0.214 nan 8.360 nan 0.000 0.450 73 R N 0.195 120.758 120.500 0.105 0.000 2.189 73 R HA -0.062 4.275 4.340 -0.006 0.000 0.223 73 R C 2.355 178.738 176.300 0.139 0.000 1.092 73 R CA 0.946 57.116 56.100 0.116 0.000 0.989 73 R CB -0.022 30.364 30.300 0.143 0.000 0.876 73 R HN 0.127 nan 8.270 nan 0.000 0.457 74 K N 0.322 120.821 120.400 0.166 0.000 2.057 74 K HA -0.097 4.219 4.320 -0.006 0.000 0.207 74 K C 2.034 178.613 176.600 -0.036 0.000 1.049 74 K CA 1.457 57.870 56.287 0.209 0.000 0.931 74 K CB -0.033 32.608 32.500 0.236 0.000 0.714 74 K HN 0.167 nan 8.250 nan 0.000 0.440 75 M N 0.452 120.031 119.600 -0.036 0.000 2.236 75 M HA -0.077 4.400 4.480 -0.006 0.000 0.266 75 M C 2.091 178.335 176.300 -0.094 0.000 1.070 75 M CA 1.274 56.514 55.300 -0.101 0.000 1.137 75 M CB -0.148 32.413 32.600 -0.065 0.000 1.378 75 M HN 0.080 nan 8.290 nan 0.000 0.426 76 L N -0.050 121.153 121.223 -0.034 0.000 2.023 76 L HA -0.193 4.143 4.340 -0.006 0.000 0.205 76 L C 1.787 178.641 176.870 -0.028 0.000 1.073 76 L CA 0.982 55.810 54.840 -0.020 0.000 0.745 76 L CB -0.670 41.398 42.059 0.015 0.000 0.900 76 L HN 0.261 nan 8.230 nan 0.000 0.435 77 D N 0.388 120.790 120.400 0.003 0.000 2.277 77 D HA 0.056 4.692 4.640 -0.006 0.000 0.208 77 D C 1.031 177.322 176.300 -0.015 0.000 0.962 77 D CA 0.498 54.521 54.000 0.038 0.000 0.865 77 D CB -0.098 40.783 40.800 0.134 0.000 0.939 77 D HN 0.226 nan 8.370 nan 0.000 0.510 78 A N 0.523 123.198 122.820 -0.242 0.000 2.448 78 A HA 0.164 4.480 4.320 -0.006 0.000 0.239 78 A C 1.705 179.174 177.584 -0.191 0.000 1.080 78 A CA 0.281 52.023 52.037 -0.492 0.000 0.779 78 A CB 0.603 18.979 19.000 -1.041 0.000 1.026 78 A HN 0.074 nan 8.150 nan 0.000 0.499 79 S N -0.090 115.560 115.700 -0.083 0.000 2.335 79 S HA -0.043 4.423 4.470 -0.006 0.000 0.217 79 S C 0.517 175.123 174.600 0.010 0.000 1.032 79 S CA 1.330 59.562 58.200 0.053 0.000 0.985 79 S CB -0.398 62.919 63.200 0.196 0.000 0.896 79 S HN 0.789 nan 8.310 nan 0.000 0.445 80 H N -0.671 118.320 119.070 -0.131 0.000 2.589 80 H HA 0.620 5.173 4.556 -0.007 0.000 0.351 80 H C -1.227 174.005 175.328 -0.159 0.000 1.074 80 H CA -0.531 55.444 56.048 -0.122 0.000 1.203 80 H CB 1.786 31.495 29.762 -0.087 0.000 1.558 80 H HN 0.048 nan 8.280 nan 0.000 0.522 81 V N 4.332 124.192 119.914 -0.090 0.000 2.409 81 V HA 0.299 4.415 4.120 -0.006 0.000 0.291 81 V C -0.413 175.582 176.094 -0.165 0.000 1.020 81 V CA -0.780 61.436 62.300 -0.140 0.000 0.848 81 V CB 1.649 33.368 31.823 -0.173 0.000 0.990 81 V HN 0.512 nan 8.190 nan 0.000 0.430 82 V N 5.777 125.590 119.914 -0.169 0.000 2.394 82 V HA 0.416 4.532 4.120 -0.006 0.000 0.282 82 V C -0.033 175.897 176.094 -0.273 0.000 1.031 82 V CA -0.617 61.498 62.300 -0.308 0.000 0.881 82 V CB 1.757 33.265 31.823 -0.524 0.000 0.982 82 V HN 0.590 nan 8.190 nan 0.000 0.451 83 V N 5.670 125.378 119.914 -0.343 0.000 2.333 83 V HA 0.398 4.515 4.120 -0.006 0.000 0.274 83 V C -0.354 175.594 176.094 -0.242 0.000 1.028 83 V CA -0.378 61.754 62.300 -0.280 0.000 0.851 83 V CB 0.846 32.445 31.823 -0.373 0.000 1.000 83 V HN 0.638 nan 8.190 nan 0.000 0.456 84 F N 3.868 123.697 119.950 -0.200 0.000 2.444 84 F HA 0.422 4.945 4.527 -0.007 0.000 0.360 84 F C 0.673 176.386 175.800 -0.145 0.000 1.106 84 F CA -0.134 57.791 58.000 -0.126 0.000 1.170 84 F CB 0.598 39.513 39.000 -0.143 0.000 1.113 84 F HN 0.397 nan 8.300 nan 0.000 0.521 85 C N 2.628 121.862 119.300 -0.110 0.000 2.493 85 C HA 0.916 5.372 4.460 -0.006 0.000 0.326 85 C C 0.254 175.278 174.990 0.057 0.000 1.200 85 C CA -0.996 58.009 59.018 -0.022 0.000 1.739 85 C CB 0.859 28.546 27.740 -0.088 0.000 2.300 85 C HN 0.929 nan 8.230 nan 0.000 0.500 86 A N 1.964 124.882 122.820 0.163 0.000 2.337 86 A HA 0.703 5.019 4.320 -0.006 0.000 0.331 86 A C -0.450 177.225 177.584 0.152 0.000 1.137 86 A CA -0.594 51.535 52.037 0.153 0.000 0.807 86 A CB 0.583 19.645 19.000 0.103 0.000 1.250 86 A HN 0.889 nan 8.150 nan 0.000 0.468 87 K N 0.168 120.527 120.400 -0.068 0.000 2.319 87 K HA 0.212 4.529 4.320 -0.006 0.000 0.265 87 K C 1.100 177.539 176.600 -0.270 0.000 1.000 87 K CA 0.693 56.702 56.287 -0.462 0.000 0.943 87 K CB 0.485 32.597 32.500 -0.647 0.000 0.950 87 K HN 0.822 nan 8.250 nan 0.000 0.485 88 T N -1.833 112.540 114.554 -0.301 0.000 3.057 88 T HA 0.252 4.598 4.350 -0.006 0.000 0.254 88 T C 0.386 175.010 174.700 -0.125 0.000 1.094 88 T CA -0.092 61.915 62.100 -0.155 0.000 1.088 88 T CB 0.289 69.081 68.868 -0.127 0.000 0.934 88 T HN 0.545 nan 8.240 nan 0.000 0.497 89 A N 0.803 123.519 122.820 -0.173 0.000 2.589 89 A HA 0.722 5.038 4.320 -0.006 0.000 0.296 89 A C -1.152 176.357 177.584 -0.125 0.000 1.062 89 A CA -0.991 50.984 52.037 -0.104 0.000 0.686 89 A CB 1.319 20.269 19.000 -0.083 0.000 1.282 89 A HN 0.226 nan 8.150 nan 0.000 0.404 90 M N 3.491 123.071 119.600 -0.034 0.000 2.094 90 M HA 0.317 4.793 4.480 -0.006 0.000 0.348 90 M C -0.572 175.748 176.300 0.034 0.000 1.267 90 M CA -1.007 54.295 55.300 0.002 0.000 1.125 90 M CB -0.171 32.511 32.600 0.138 0.000 1.527 90 M HN 0.681 nan 8.290 nan 0.000 0.447 91 D N 2.361 122.776 120.400 0.026 0.000 2.253 91 D HA 0.160 4.796 4.640 -0.006 0.000 0.249 91 D C -0.205 176.170 176.300 0.126 0.000 1.049 91 D CA -0.404 53.632 54.000 0.061 0.000 0.929 91 D CB 0.877 41.701 40.800 0.041 0.000 1.176 91 D HN 0.443 nan 8.370 nan 0.000 0.437 92 D N 1.227 121.689 120.400 0.103 0.000 2.149 92 D HA -0.149 4.487 4.640 -0.006 0.000 0.198 92 D C 2.036 178.420 176.300 0.140 0.000 0.990 92 D CA 1.935 56.006 54.000 0.119 0.000 0.839 92 D CB -0.448 40.410 40.800 0.097 0.000 0.948 92 D HN 0.621 nan 8.370 nan 0.000 0.460 93 A N 0.706 123.604 122.820 0.130 0.000 1.917 93 A HA -0.210 4.106 4.320 -0.006 0.000 0.219 93 A C 2.164 179.840 177.584 0.154 0.000 1.182 93 A CA 1.377 53.488 52.037 0.124 0.000 0.633 93 A CB -1.188 17.880 19.000 0.114 0.000 0.819 93 A HN 0.468 nan 8.150 nan 0.000 0.448 94 W N 0.535 121.842 121.300 0.011 0.000 2.381 94 W HA -0.134 4.523 4.660 -0.006 0.000 0.301 94 W C 1.713 178.243 176.519 0.017 0.000 1.205 94 W CA 1.607 58.954 57.345 0.002 0.000 1.285 94 W CB -0.281 29.162 29.460 -0.028 0.000 1.133 94 W HN 0.328 nan 8.180 nan 0.000 0.521 95 L N 0.573 121.919 121.223 0.204 0.000 2.083 95 L HA -0.239 4.097 4.340 -0.006 0.000 0.209 95 L C 2.574 179.490 176.870 0.078 0.000 1.083 95 L CA 1.248 56.162 54.840 0.124 0.000 0.752 95 L CB -0.862 41.278 42.059 0.135 0.000 0.899 95 L HN -0.144 nan 8.230 nan 0.000 0.433 96 E N -0.044 120.212 120.200 0.093 0.000 2.072 96 E HA -0.143 4.203 4.350 -0.006 0.000 0.191 96 E C 2.310 178.907 176.600 -0.005 0.000 0.985 96 E CA 0.691 57.145 56.400 0.089 0.000 0.801 96 E CB -0.220 29.523 29.700 0.071 0.000 0.750 96 E HN 0.339 nan 8.360 nan 0.000 0.452 97 R N 0.661 121.099 120.500 -0.104 0.000 2.083 97 R HA -0.109 4.227 4.340 -0.006 0.000 0.237 97 R C 2.453 178.622 176.300 -0.218 0.000 1.137 97 R CA 0.936 56.908 56.100 -0.213 0.000 0.951 97 R CB -0.866 29.177 30.300 -0.429 0.000 0.851 97 R HN 0.095 nan 8.270 nan 0.000 0.434 98 V N 0.350 120.111 119.914 -0.256 0.000 2.255 98 V HA -0.212 3.904 4.120 -0.006 0.000 0.247 98 V C 2.422 178.509 176.094 -0.012 0.000 1.051 98 V CA 1.836 64.035 62.300 -0.168 0.000 1.018 98 V CB -0.580 31.165 31.823 -0.130 0.000 0.641 98 V HN 0.165 nan 8.190 nan 0.000 0.445 99 V N 0.015 119.973 119.914 0.072 0.000 2.515 99 V HA -0.211 3.905 4.120 -0.006 0.000 0.250 99 V C 2.160 178.378 176.094 0.207 0.000 1.058 99 V CA 2.320 64.742 62.300 0.203 0.000 1.064 99 V CB -0.465 31.490 31.823 0.221 0.000 0.675 99 V HN 0.608 nan 8.190 nan 0.000 0.461 100 D N -0.685 119.770 120.400 0.092 0.000 2.178 100 D HA -0.161 4.476 4.640 -0.006 0.000 0.202 100 D C 2.073 178.403 176.300 0.050 0.000 0.974 100 D CA 1.385 55.427 54.000 0.070 0.000 0.841 100 D CB -0.093 40.716 40.800 0.016 0.000 0.953 100 D HN 0.516 nan 8.370 nan 0.000 0.478 101 Q N 1.203 121.004 119.800 0.002 0.000 2.079 101 Q HA -0.108 4.228 4.340 -0.006 0.000 0.200 101 Q C 1.774 177.760 176.000 -0.025 0.000 0.974 101 Q CA 1.323 57.109 55.803 -0.029 0.000 0.840 101 Q CB -0.067 28.623 28.738 -0.079 0.000 0.898 101 Q HN 0.265 nan 8.270 nan 0.000 0.430 102 E N 0.092 120.286 120.200 -0.010 0.000 2.110 102 E HA -0.234 4.112 4.350 -0.006 0.000 0.193 102 E C 1.815 178.284 176.600 -0.218 0.000 0.988 102 E CA 1.199 57.518 56.400 -0.134 0.000 0.804 102 E CB -0.059 29.558 29.700 -0.138 0.000 0.745 102 E HN 0.579 nan 8.360 nan 0.000 0.458 103 E N 0.789 121.037 120.200 0.080 0.000 2.047 103 E HA -0.176 4.170 4.350 -0.006 0.000 0.191 103 E C 2.078 178.704 176.600 0.042 0.000 0.987 103 E CA 0.968 57.477 56.400 0.182 0.000 0.799 103 E CB -0.071 29.820 29.700 0.319 0.000 0.752 103 E HN 0.173 nan 8.360 nan 0.000 0.449 104 A N 1.217 124.054 122.820 0.028 0.000 1.978 104 A HA -0.184 4.132 4.320 -0.006 0.000 0.220 104 A C 1.693 179.267 177.584 -0.017 0.000 1.170 104 A CA 1.754 53.795 52.037 0.008 0.000 0.636 104 A CB -0.374 18.628 19.000 0.004 0.000 0.810 104 A HN 0.290 nan 8.150 nan 0.000 0.448 105 D N -0.953 119.419 120.400 -0.047 0.000 2.363 105 D HA 0.209 4.845 4.640 -0.006 0.000 0.226 105 D C 1.239 177.491 176.300 -0.079 0.000 1.020 105 D CA 1.051 55.018 54.000 -0.055 0.000 0.892 105 D CB -0.157 40.608 40.800 -0.059 0.000 0.900 105 D HN 0.607 nan 8.370 nan 0.000 0.531 106 G N 1.705 110.450 108.800 -0.093 0.000 2.182 106 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.248 106 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.248 106 G C 0.959 175.760 174.900 -0.165 0.000 1.042 106 G CA -0.092 44.955 45.100 -0.089 0.000 0.775 106 G HN 0.339 nan 8.290 nan 0.000 0.501 107 R N -1.345 118.930 120.500 -0.375 0.000 2.310 107 R HA 0.280 4.616 4.340 -0.006 0.000 0.202 107 R C -0.081 175.907 176.300 -0.521 0.000 0.933 107 R CA 0.425 56.223 56.100 -0.503 0.000 1.054 107 R CB 0.209 30.098 30.300 -0.684 0.000 0.985 107 R HN 0.351 nan 8.270 nan 0.000 0.489 108 F N 0.245 120.206 119.950 0.019 0.000 2.482 108 F HA 0.229 4.752 4.527 -0.006 0.000 0.331 108 F C 1.037 176.846 175.800 0.015 0.000 1.115 108 F CA -1.913 56.098 58.000 0.019 0.000 0.955 108 F CB 1.234 40.246 39.000 0.019 0.000 1.136 108 F HN -0.033 nan 8.300 nan 0.000 0.452 109 N N -0.545 118.275 118.700 0.201 0.000 2.373 109 N HA 0.073 4.809 4.740 -0.006 0.000 0.181 109 N C -0.014 175.553 175.510 0.095 0.000 1.082 109 N CA 0.303 53.421 53.050 0.113 0.000 0.885 109 N CB 0.475 39.009 38.487 0.078 0.000 0.977 109 N HN 0.600 nan 8.380 nan 0.000 0.462 110 T N -4.192 110.425 114.554 0.105 0.000 2.843 110 T HA 0.342 4.688 4.350 -0.006 0.000 0.302 110 T C -2.576 172.140 174.700 0.026 0.000 1.232 110 T CA -1.522 60.611 62.100 0.055 0.000 1.009 110 T CB 2.059 70.947 68.868 0.033 0.000 1.254 110 T HN -0.359 nan 8.240 nan 0.000 0.504 111 P HA 0.015 nan 4.420 nan 0.000 0.218 111 P C 1.098 178.348 177.300 -0.084 0.000 1.149 111 P CA 0.929 64.002 63.100 -0.044 0.000 0.817 111 P CB 0.103 31.785 31.700 -0.030 0.000 0.785 112 E N -0.215 119.954 120.200 -0.051 0.000 2.110 112 E HA -0.146 4.201 4.350 -0.006 0.000 0.193 112 E C 2.098 178.651 176.600 -0.079 0.000 0.988 112 E CA 1.521 57.889 56.400 -0.052 0.000 0.804 112 E CB -1.233 28.454 29.700 -0.022 0.000 0.745 112 E HN 0.150 nan 8.360 nan 0.000 0.458 113 A N 0.969 123.747 122.820 -0.070 0.000 1.902 113 A HA -0.238 4.078 4.320 -0.006 0.000 0.217 113 A C 2.100 179.472 177.584 -0.353 0.000 1.181 113 A CA 1.819 53.812 52.037 -0.073 0.000 0.623 113 A CB -0.435 18.615 19.000 0.084 0.000 0.818 113 A HN 0.174 nan 8.150 nan 0.000 0.443 114 K N -0.288 119.747 120.400 -0.609 0.000 2.057 114 K HA -0.057 4.259 4.320 -0.006 0.000 0.206 114 K C 2.157 178.462 176.600 -0.492 0.000 1.050 114 K CA 1.185 56.807 56.287 -1.108 0.000 0.935 114 K CB -0.344 31.703 32.500 -0.756 0.000 0.715 114 K HN 0.337 nan 8.250 nan 0.000 0.439 115 A N 1.145 123.812 122.820 -0.256 0.000 1.908 115 A HA -0.123 4.193 4.320 -0.006 0.000 0.218 115 A C 2.331 179.897 177.584 -0.030 0.000 1.181 115 A CA 1.938 53.911 52.037 -0.106 0.000 0.627 115 A CB -0.813 18.138 19.000 -0.081 0.000 0.818 115 A HN 0.501 nan 8.150 nan 0.000 0.445 116 A N 0.099 122.881 122.820 -0.064 0.000 1.933 116 A HA -0.209 4.107 4.320 -0.006 0.000 0.218 116 A C 2.084 179.677 177.584 0.014 0.000 1.175 116 A CA 1.721 53.751 52.037 -0.012 0.000 0.628 116 A CB -0.679 18.315 19.000 -0.010 0.000 0.814 116 A HN 0.654 nan 8.150 nan 0.000 0.444 117 N N -0.891 117.789 118.700 -0.033 0.000 2.188 117 N HA -0.231 4.505 4.740 -0.006 0.000 0.184 117 N C 1.743 177.299 175.510 0.076 0.000 1.018 117 N CA 1.821 54.899 53.050 0.048 0.000 0.858 117 N CB -0.340 38.182 38.487 0.059 0.000 0.989 117 N HN 0.723 nan 8.380 nan 0.000 0.426 118 H N 0.902 119.944 119.070 -0.046 0.000 2.321 118 H HA -0.010 4.542 4.556 -0.006 0.000 0.300 118 H C 2.294 177.653 175.328 0.052 0.000 1.087 118 H CA 1.986 58.036 56.048 0.003 0.000 1.319 118 H CB -0.031 29.706 29.762 -0.042 0.000 1.379 118 H HN 0.098 nan 8.280 nan 0.000 0.501 119 K N -0.537 119.913 120.400 0.084 0.000 2.097 119 K HA -0.087 4.230 4.320 -0.006 0.000 0.206 119 K C 2.374 179.018 176.600 0.074 0.000 1.049 119 K CA 1.181 57.506 56.287 0.062 0.000 0.933 119 K CB -0.389 32.160 32.500 0.082 0.000 0.717 119 K HN 0.448 nan 8.250 nan 0.000 0.442 120 G N 0.791 109.651 108.800 0.101 0.000 2.402 120 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.216 120 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.216 120 G C 1.516 176.609 174.900 0.323 0.000 1.162 120 G CA 0.683 45.899 45.100 0.193 0.000 0.777 120 G HN 0.293 nan 8.290 nan 0.000 0.539 121 R N -0.224 120.391 120.500 0.192 0.000 2.075 121 R HA -0.054 4.283 4.340 -0.006 0.000 0.232 121 R C 2.557 178.963 176.300 0.177 0.000 1.126 121 R CA 1.817 58.044 56.100 0.211 0.000 0.963 121 R CB -0.496 29.864 30.300 0.100 0.000 0.858 121 R HN 0.284 nan 8.270 nan 0.000 0.435 122 T N 0.179 114.741 114.554 0.014 0.000 2.788 122 T HA -0.197 4.149 4.350 -0.006 0.000 0.268 122 T C 1.261 175.978 174.700 0.030 0.000 1.044 122 T CA 1.490 63.576 62.100 -0.023 0.000 1.139 122 T CB -0.422 68.378 68.868 -0.113 0.000 0.867 122 T HN 0.411 nan 8.240 nan 0.000 0.454 123 Y N 0.990 121.267 120.300 -0.037 0.000 2.097 123 Y HA -0.178 4.370 4.550 -0.003 0.000 0.282 123 Y C 1.822 177.572 175.900 -0.250 0.000 1.152 123 Y CA 1.292 59.303 58.100 -0.148 0.000 1.136 123 Y CB -0.609 37.739 38.460 -0.187 0.000 0.975 123 Y HN 0.190 nan 8.280 nan 0.000 0.498 124 F N 0.027 119.999 119.950 0.036 0.000 2.146 124 F HA -0.096 4.427 4.527 -0.006 0.000 0.298 124 F C 2.633 178.195 175.800 -0.397 0.000 1.096 124 F CA 1.288 59.187 58.000 -0.169 0.000 1.275 124 F CB -1.050 38.006 39.000 0.093 0.000 1.008 124 F HN 0.181 nan 8.300 nan 0.000 0.480 125 A N 0.022 122.838 122.820 -0.007 0.000 1.883 125 A HA -0.225 4.092 4.320 -0.006 0.000 0.217 125 A C 1.918 179.420 177.584 -0.136 0.000 1.186 125 A CA 2.260 54.285 52.037 -0.021 0.000 0.624 125 A CB -0.870 18.214 19.000 0.139 0.000 0.822 125 A HN 0.279 nan 8.150 nan 0.000 0.444 126 D N -1.082 119.204 120.400 -0.190 0.000 2.224 126 D HA -0.093 4.543 4.640 -0.006 0.000 0.205 126 D C 1.829 177.917 176.300 -0.352 0.000 0.965 126 D CA 1.109 54.975 54.000 -0.222 0.000 0.852 126 D CB -0.309 40.370 40.800 -0.201 0.000 0.947 126 D HN 0.549 nan 8.370 nan 0.000 0.494 127 M N -0.078 119.179 119.600 -0.572 0.000 2.149 127 M HA -0.199 4.278 4.480 -0.006 0.000 0.261 127 M C 1.721 177.640 176.300 -0.634 0.000 1.064 127 M CA 1.545 56.423 55.300 -0.704 0.000 1.102 127 M CB 0.098 32.112 32.600 -0.976 0.000 1.369 127 M HN 0.066 nan 8.290 nan 0.000 0.408 128 H N -0.590 118.236 119.070 -0.407 0.000 2.370 128 H HA 0.077 4.629 4.556 -0.007 0.000 0.304 128 H C 2.130 177.365 175.328 -0.155 0.000 1.055 128 H CA 1.158 57.027 56.048 -0.298 0.000 1.373 128 H CB -0.199 29.311 29.762 -0.421 0.000 1.423 128 H HN 0.436 nan 8.280 nan 0.000 0.533 129 R N 0.363 120.848 120.500 -0.024 0.000 2.092 129 R HA -0.043 4.293 4.340 -0.006 0.000 0.231 129 R C 2.153 178.426 176.300 -0.046 0.000 1.119 129 R CA 1.110 57.205 56.100 -0.009 0.000 0.970 129 R CB 0.178 30.478 30.300 -0.000 0.000 0.864 129 R HN 0.064 nan 8.270 nan 0.000 0.440 130 V N 0.449 120.305 119.914 -0.096 0.000 2.635 130 V HA -0.091 4.025 4.120 -0.006 0.000 0.233 130 V C 1.535 177.563 176.094 -0.109 0.000 1.097 130 V CA 1.180 63.423 62.300 -0.096 0.000 1.134 130 V CB -0.311 31.446 31.823 -0.110 0.000 0.841 130 V HN 0.124 nan 8.190 nan 0.000 0.496 131 D N 0.928 121.231 120.400 -0.161 0.000 2.087 131 D HA -0.137 4.500 4.640 -0.006 0.000 0.192 131 D C 2.003 178.226 176.300 -0.128 0.000 0.993 131 D CA 1.600 55.505 54.000 -0.158 0.000 0.828 131 D CB -0.163 40.503 40.800 -0.223 0.000 0.968 131 D HN 0.303 nan 8.370 nan 0.000 0.448 132 L N -0.166 120.969 121.223 -0.146 0.000 2.477 132 L HA 0.061 4.397 4.340 -0.006 0.000 0.220 132 L C 0.302 177.155 176.870 -0.029 0.000 1.106 132 L CA -0.019 54.769 54.840 -0.085 0.000 0.851 132 L CB -0.017 41.986 42.059 -0.094 0.000 0.994 132 L HN -0.122 nan 8.230 nan 0.000 0.462 133 K N 1.970 122.353 120.400 -0.028 0.000 3.148 133 K HA -0.197 4.119 4.320 -0.006 0.000 0.267 133 K C -0.138 176.481 176.600 0.033 0.000 0.996 133 K CA 1.093 57.380 56.287 -0.000 0.000 0.737 133 K CB -1.577 30.917 32.500 -0.009 0.000 1.308 133 K HN 0.667 nan 8.250 nan 0.000 0.470 134 D N -1.071 119.374 120.400 0.075 0.000 2.785 134 D HA -0.007 4.629 4.640 -0.006 0.000 0.324 134 D C 0.628 177.020 176.300 0.153 0.000 1.523 134 D CA -0.087 53.978 54.000 0.108 0.000 0.789 134 D CB 0.106 40.981 40.800 0.125 0.000 1.171 134 D HN 0.169 nan 8.370 nan 0.000 0.447 135 D N 1.470 121.963 120.400 0.155 0.000 2.218 135 D HA -0.239 4.398 4.640 -0.006 0.000 0.204 135 D C 1.187 177.587 176.300 0.167 0.000 0.976 135 D CA 1.036 55.172 54.000 0.227 0.000 0.853 135 D CB -0.148 40.782 40.800 0.215 0.000 0.939 135 D HN 0.358 nan 8.370 nan 0.000 0.481 136 D N 0.830 121.284 120.400 0.090 0.000 2.117 136 D HA -0.219 4.417 4.640 -0.006 0.000 0.198 136 D C 1.879 178.215 176.300 0.060 0.000 0.982 136 D CA 1.046 55.075 54.000 0.048 0.000 0.828 136 D CB -0.520 40.296 40.800 0.027 0.000 0.967 136 D HN 0.119 nan 8.370 nan 0.000 0.464 137 Q N -0.543 119.305 119.800 0.081 0.000 2.083 137 Q HA -0.073 4.263 4.340 -0.006 0.000 0.198 137 Q C 1.991 178.050 176.000 0.097 0.000 0.969 137 Q CA 0.769 56.618 55.803 0.075 0.000 0.838 137 Q CB -0.770 28.012 28.738 0.074 0.000 0.900 137 Q HN 0.513 nan 8.270 nan 0.000 0.436 138 W N 1.474 122.695 121.300 -0.131 0.000 2.335 138 W HA -0.135 4.521 4.660 -0.006 0.000 0.311 138 W C 1.922 178.362 176.519 -0.132 0.000 1.213 138 W CA 1.577 58.771 57.345 -0.253 0.000 1.274 138 W CB -0.348 28.715 29.460 -0.663 0.000 1.148 138 W HN 0.071 nan 8.180 nan 0.000 0.498 139 M N 0.004 119.511 119.600 -0.155 0.000 2.200 139 M HA -0.092 4.384 4.480 -0.006 0.000 0.265 139 M C 2.321 178.565 176.300 -0.094 0.000 1.066 139 M CA 1.719 56.848 55.300 -0.285 0.000 1.127 139 M CB -0.899 31.582 32.600 -0.198 0.000 1.379 139 M HN 0.094 nan 8.290 nan 0.000 0.420 140 A N 0.857 123.684 122.820 0.013 0.000 1.933 140 A HA -0.173 4.143 4.320 -0.006 0.000 0.218 140 A C 2.089 179.788 177.584 0.192 0.000 1.175 140 A CA 1.682 53.797 52.037 0.131 0.000 0.628 140 A CB -0.490 18.586 19.000 0.127 0.000 0.814 140 A HN 0.429 nan 8.150 nan 0.000 0.444 141 K N -0.556 119.888 120.400 0.074 0.000 2.148 141 K HA -0.123 4.194 4.320 -0.006 0.000 0.204 141 K C 2.164 178.834 176.600 0.115 0.000 1.050 141 K CA 1.283 57.618 56.287 0.080 0.000 0.942 141 K CB -0.078 32.444 32.500 0.036 0.000 0.724 141 K HN 0.434 nan 8.250 nan 0.000 0.446 142 Q N 0.275 120.090 119.800 0.025 0.000 2.172 142 Q HA -0.073 4.263 4.340 -0.006 0.000 0.200 142 Q C 2.255 178.461 176.000 0.344 0.000 0.964 142 Q CA 1.003 56.865 55.803 0.100 0.000 0.855 142 Q CB -0.312 28.358 28.738 -0.114 0.000 0.918 142 Q HN 0.150 nan 8.270 nan 0.000 0.444 143 V N 0.196 120.310 119.914 0.334 0.000 2.358 143 V HA -0.238 3.879 4.120 -0.006 0.000 0.246 143 V C 1.923 178.108 176.094 0.152 0.000 1.047 143 V CA 1.475 63.987 62.300 0.352 0.000 1.035 143 V CB -0.735 31.258 31.823 0.283 0.000 0.658 143 V HN 0.211 nan 8.190 nan 0.000 0.452 144 Y N -0.321 120.013 120.300 0.057 0.000 2.224 144 Y HA -0.186 4.360 4.550 -0.006 0.000 0.289 144 Y C 2.274 178.162 175.900 -0.020 0.000 1.146 144 Y CA 1.667 59.754 58.100 -0.023 0.000 1.182 144 Y CB -0.276 38.181 38.460 -0.004 0.000 0.983 144 Y HN 0.146 nan 8.280 nan 0.000 0.524 145 L N 0.016 121.353 121.223 0.189 0.000 2.083 145 L HA -0.268 4.068 4.340 -0.006 0.000 0.209 145 L C 2.387 179.307 176.870 0.083 0.000 1.083 145 L CA 1.595 56.516 54.840 0.135 0.000 0.752 145 L CB -0.423 41.730 42.059 0.157 0.000 0.899 145 L HN 0.243 nan 8.230 nan 0.000 0.433 146 N N -0.235 118.513 118.700 0.080 0.000 2.120 146 N HA -0.166 4.571 4.740 -0.006 0.000 0.188 146 N C 1.728 177.208 175.510 -0.050 0.000 1.024 146 N CA 1.807 54.852 53.050 -0.009 0.000 0.852 146 N CB -0.111 38.296 38.487 -0.134 0.000 1.003 146 N HN 0.260 nan 8.380 nan 0.000 0.424 147 V N 0.631 120.367 119.914 -0.297 0.000 2.407 147 V HA -0.142 3.974 4.120 -0.006 0.000 0.248 147 V C 2.478 178.463 176.094 -0.182 0.000 1.055 147 V CA 1.902 63.851 62.300 -0.586 0.000 1.049 147 V CB -1.162 30.151 31.823 -0.851 0.000 0.662 147 V HN 0.423 nan 8.190 nan 0.000 0.455 148 G N -0.109 108.640 108.800 -0.086 0.000 2.402 148 G HA2 -0.337 3.619 3.960 -0.006 0.000 0.216 148 G HA3 -0.337 3.619 3.960 -0.006 0.000 0.216 148 G C 1.420 176.323 174.900 0.004 0.000 1.162 148 G CA 1.127 46.215 45.100 -0.020 0.000 0.777 148 G HN 0.585 nan 8.290 nan 0.000 0.539 149 N N -0.470 118.248 118.700 0.030 0.000 2.084 149 N HA -0.122 4.614 4.740 -0.006 0.000 0.190 149 N C 1.855 177.398 175.510 0.055 0.000 1.030 149 N CA 1.191 54.266 53.050 0.042 0.000 0.849 149 N CB -0.328 38.195 38.487 0.059 0.000 1.012 149 N HN 0.220 nan 8.380 nan 0.000 0.423 150 F N 1.069 120.971 119.950 -0.079 0.000 2.075 150 F HA -0.050 4.473 4.527 -0.006 0.000 0.297 150 F C 1.839 177.595 175.800 -0.074 0.000 1.113 150 F CA 1.298 59.258 58.000 -0.067 0.000 1.218 150 F CB -0.457 38.554 39.000 0.018 0.000 0.984 150 F HN 0.070 nan 8.300 nan 0.000 0.472 151 L N -0.571 120.620 121.223 -0.053 0.000 2.042 151 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 151 L C 2.438 179.199 176.870 -0.182 0.000 1.076 151 L CA 1.183 55.932 54.840 -0.151 0.000 0.749 151 L CB -0.935 41.080 42.059 -0.073 0.000 0.893 151 L HN 0.266 nan 8.230 nan 0.000 0.432 152 L N 0.170 121.320 121.223 -0.121 0.000 2.056 152 L HA -0.031 4.305 4.340 -0.006 0.000 0.207 152 L C 2.375 179.160 176.870 -0.143 0.000 1.078 152 L CA 1.973 56.750 54.840 -0.105 0.000 0.749 152 L CB -1.015 41.008 42.059 -0.059 0.000 0.901 152 L HN 0.124 nan 8.230 nan 0.000 0.433 153 G N -0.580 108.116 108.800 -0.173 0.000 2.459 153 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.217 153 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.217 153 G C 1.594 176.331 174.900 -0.271 0.000 1.183 153 G CA 1.726 46.708 45.100 -0.196 0.000 0.776 153 G HN 0.471 nan 8.290 nan 0.000 0.552 154 V N -0.380 119.266 119.914 -0.445 0.000 2.490 154 V HA 0.067 4.183 4.120 -0.006 0.000 0.250 154 V C 2.720 178.663 176.094 -0.252 0.000 1.061 154 V CA 2.012 64.059 62.300 -0.421 0.000 1.064 154 V CB -1.265 30.194 31.823 -0.606 0.000 0.670 154 V HN 0.309 nan 8.190 nan 0.000 0.461 155 G N 0.187 108.859 108.800 -0.212 0.000 2.418 155 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.217 155 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.217 155 G C 1.709 176.547 174.900 -0.102 0.000 1.158 155 G CA 1.110 46.128 45.100 -0.136 0.000 0.771 155 G HN 0.891 nan 8.290 nan 0.000 0.545 156 A N 0.357 123.113 122.820 -0.106 0.000 2.015 156 A HA 0.166 4.483 4.320 -0.006 0.000 0.219 156 A C 2.309 179.848 177.584 -0.075 0.000 1.163 156 A CA 1.306 53.296 52.037 -0.079 0.000 0.646 156 A CB -0.284 18.670 19.000 -0.076 0.000 0.806 156 A HN 0.398 nan 8.150 nan 0.000 0.448 157 M N -1.269 118.271 119.600 -0.101 0.000 2.659 157 M HA 0.136 4.612 4.480 -0.006 0.000 0.243 157 M C 1.323 177.588 176.300 -0.058 0.000 1.111 157 M CA 0.829 56.077 55.300 -0.088 0.000 1.070 157 M CB 0.145 32.671 32.600 -0.124 0.000 1.525 157 M HN 0.610 nan 8.290 nan 0.000 0.517 158 G N 1.346 110.115 108.800 -0.051 0.000 2.136 158 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.242 158 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.242 158 G C -0.091 174.809 174.900 0.001 0.000 0.989 158 G CA -0.248 44.849 45.100 -0.005 0.000 0.682 158 G HN 0.391 nan 8.290 nan 0.000 0.522 159 L N 0.110 121.283 121.223 -0.083 0.000 2.352 159 L HA 0.603 4.939 4.340 -0.006 0.000 0.269 159 L C -0.104 176.696 176.870 -0.117 0.000 1.034 159 L CA -1.103 53.643 54.840 -0.157 0.000 0.806 159 L CB 1.066 42.991 42.059 -0.224 0.000 1.244 159 L HN -0.009 nan 8.230 nan 0.000 0.447 160 D N 0.501 120.846 120.400 -0.092 0.000 2.217 160 D HA 0.748 5.384 4.640 -0.006 0.000 0.248 160 D C -0.629 175.698 176.300 0.045 0.000 1.008 160 D CA -0.063 53.897 54.000 -0.067 0.000 0.914 160 D CB 2.380 43.147 40.800 -0.056 0.000 1.182 160 D HN 0.616 nan 8.370 nan 0.000 0.451 161 A N 0.340 123.155 122.820 -0.009 0.000 2.564 161 A HA 0.642 4.958 4.320 -0.006 0.000 0.291 161 A C -1.778 175.853 177.584 0.080 0.000 1.102 161 A CA -0.653 51.473 52.037 0.149 0.000 0.660 161 A CB 1.790 20.803 19.000 0.022 0.000 1.283 161 A HN 0.352 nan 8.150 nan 0.000 0.430 162 V N 1.516 121.526 119.914 0.160 0.000 2.697 162 V HA 0.685 4.801 4.120 -0.006 0.000 0.300 162 V C -2.945 173.187 176.094 0.063 0.000 1.115 162 V CA -1.660 60.689 62.300 0.081 0.000 0.912 162 V CB 2.671 34.576 31.823 0.137 0.000 1.024 162 V HN 0.800 nan 8.190 nan 0.000 0.431 163 P HA 0.487 nan 4.420 nan 0.000 0.285 163 P C -0.962 176.351 177.300 0.022 0.000 1.259 163 P CA -0.156 62.934 63.100 -0.017 0.000 0.794 163 P CB 1.327 32.995 31.700 -0.054 0.000 0.940 164 I N 2.476 123.052 120.570 0.011 0.000 2.447 164 I HA 0.258 4.424 4.170 -0.006 0.000 0.287 164 I C 1.081 177.309 176.117 0.184 0.000 1.023 164 I CA -0.275 61.070 61.300 0.075 0.000 1.083 164 I CB 2.494 40.514 38.000 0.033 0.000 1.245 164 I HN 0.320 nan 8.210 nan 0.000 0.434 165 E N 3.453 123.765 120.200 0.186 0.000 2.447 165 E HA 0.126 4.473 4.350 -0.006 0.000 0.204 165 E C 1.292 177.845 176.600 -0.078 0.000 0.977 165 E CA -0.165 56.338 56.400 0.171 0.000 0.950 165 E CB 0.725 30.491 29.700 0.109 0.000 0.975 165 E HN 0.797 nan 8.360 nan 0.000 0.496 166 G N 1.926 110.665 108.800 -0.102 0.000 3.008 166 G HA2 0.305 4.261 3.960 -0.006 0.000 0.272 166 G HA3 0.305 4.261 3.960 -0.006 0.000 0.272 166 G C -0.481 173.856 174.900 -0.938 0.000 0.764 166 G CA 0.028 44.728 45.100 -0.668 0.000 2.029 166 G HN 0.113 nan 8.290 nan 0.000 0.587 167 F N -1.294 118.024 119.950 -1.054 0.000 2.668 167 F HA 0.524 5.048 4.527 -0.006 0.000 0.309 167 F C -1.246 174.434 175.800 -0.200 0.000 1.117 167 F CA -2.186 55.526 58.000 -0.481 0.000 0.951 167 F CB 1.422 40.299 39.000 -0.205 0.000 1.323 167 F HN -0.004 nan 8.300 nan 0.000 0.451 168 D N 1.908 122.362 120.400 0.090 0.000 2.422 168 D HA 0.372 5.008 4.640 -0.006 0.000 0.227 168 D C 1.001 177.340 176.300 0.064 0.000 1.190 168 D CA 0.426 54.459 54.000 0.055 0.000 0.905 168 D CB 1.673 42.572 40.800 0.164 0.000 1.034 168 D HN 0.836 nan 8.370 nan 0.000 0.507 169 A N 3.704 126.413 122.820 -0.185 0.000 2.019 169 A HA -0.057 4.259 4.320 -0.006 0.000 0.219 169 A C 2.078 179.733 177.584 0.118 0.000 1.164 169 A CA 1.561 53.632 52.037 0.057 0.000 0.644 169 A CB -0.131 18.820 19.000 -0.081 0.000 0.805 169 A HN 0.600 nan 8.150 nan 0.000 0.449 170 A N 0.208 123.066 122.820 0.064 0.000 1.873 170 A HA -0.061 4.255 4.320 -0.006 0.000 0.215 170 A C 2.094 179.736 177.584 0.095 0.000 1.186 170 A CA 1.468 53.547 52.037 0.070 0.000 0.616 170 A CB -0.549 18.479 19.000 0.046 0.000 0.823 170 A HN 0.484 nan 8.150 nan 0.000 0.442 171 I N -0.899 119.737 120.570 0.109 0.000 2.226 171 I HA -0.211 3.955 4.170 -0.006 0.000 0.245 171 I C 2.431 178.641 176.117 0.154 0.000 1.100 171 I CA 1.034 62.402 61.300 0.113 0.000 1.374 171 I CB -0.296 37.773 38.000 0.115 0.000 1.057 171 I HN 0.336 nan 8.210 nan 0.000 0.413 172 L N 1.006 122.364 121.223 0.224 0.000 2.017 172 L HA -0.229 4.107 4.340 -0.006 0.000 0.208 172 L C 1.925 178.966 176.870 0.286 0.000 1.073 172 L CA 2.031 57.042 54.840 0.286 0.000 0.745 172 L CB -0.843 41.410 42.059 0.323 0.000 0.894 172 L HN 0.164 nan 8.230 nan 0.000 0.432 173 D N -0.376 120.153 120.400 0.214 0.000 2.117 173 D HA -0.185 4.451 4.640 -0.006 0.000 0.197 173 D C 2.105 178.497 176.300 0.154 0.000 0.987 173 D CA 1.458 55.566 54.000 0.180 0.000 0.829 173 D CB -0.033 40.846 40.800 0.133 0.000 0.961 173 D HN 0.507 nan 8.370 nan 0.000 0.460 174 E N 0.213 120.481 120.200 0.114 0.000 2.106 174 E HA -0.185 4.161 4.350 -0.006 0.000 0.192 174 E C 1.867 178.488 176.600 0.035 0.000 0.984 174 E CA 0.858 57.298 56.400 0.066 0.000 0.806 174 E CB 0.028 29.757 29.700 0.048 0.000 0.750 174 E HN 0.137 nan 8.360 nan 0.000 0.458 175 E N 0.335 120.557 120.200 0.037 0.000 2.153 175 E HA -0.141 4.205 4.350 -0.006 0.000 0.194 175 E C 0.777 177.189 176.600 -0.314 0.000 0.988 175 E CA 1.083 57.404 56.400 -0.132 0.000 0.811 175 E CB -0.046 29.574 29.700 -0.134 0.000 0.746 175 E HN 0.222 nan 8.360 nan 0.000 0.466 176 F N -0.805 119.155 119.950 0.016 0.000 2.639 176 F HA 0.359 4.881 4.527 -0.007 0.000 0.302 176 F C 1.338 177.145 175.800 0.011 0.000 1.097 176 F CA 0.220 58.225 58.000 0.008 0.000 1.294 176 F CB 0.847 39.849 39.000 0.003 0.000 1.027 176 F HN 0.129 nan 8.300 nan 0.000 0.550 177 G N 1.161 110.033 108.800 0.120 0.000 2.321 177 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.287 177 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.287 177 G C 1.121 176.084 174.900 0.104 0.000 1.018 177 G CA 0.643 45.793 45.100 0.084 0.000 0.855 177 G HN 0.487 nan 8.290 nan 0.000 0.507 178 L N -1.174 120.132 121.223 0.138 0.000 2.093 178 L HA -0.060 4.276 4.340 -0.006 0.000 0.208 178 L C 3.013 179.950 176.870 0.111 0.000 1.085 178 L CA 1.596 56.523 54.840 0.144 0.000 0.755 178 L CB -0.492 41.664 42.059 0.160 0.000 0.904 178 L HN 0.174 nan 8.230 nan 0.000 0.435 179 K N 0.925 121.371 120.400 0.076 0.000 2.000 179 K HA -0.240 4.076 4.320 -0.006 0.000 0.218 179 K C 1.978 178.585 176.600 0.011 0.000 1.053 179 K CA 2.090 58.398 56.287 0.037 0.000 0.946 179 K CB -0.245 32.274 32.500 0.032 0.000 0.723 179 K HN 0.320 nan 8.250 nan 0.000 0.446 180 E N 0.514 120.725 120.200 0.020 0.000 2.153 180 E HA -0.139 4.207 4.350 -0.006 0.000 0.194 180 E C 1.750 178.350 176.600 0.000 0.000 0.988 180 E CA 1.245 57.648 56.400 0.006 0.000 0.811 180 E CB -0.056 29.653 29.700 0.015 0.000 0.746 180 E HN 0.302 nan 8.360 nan 0.000 0.466 181 K N -0.581 119.837 120.400 0.031 0.000 2.486 181 K HA 0.107 4.424 4.320 -0.006 0.000 0.194 181 K C 0.764 177.326 176.600 -0.065 0.000 1.033 181 K CA 0.539 56.859 56.287 0.055 0.000 1.004 181 K CB 0.281 32.869 32.500 0.146 0.000 0.798 181 K HN 0.258 nan 8.250 nan 0.000 0.495 182 G N 1.132 109.838 108.800 -0.157 0.000 2.165 182 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.226 182 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.226 182 G C -0.324 174.138 174.900 -0.729 0.000 1.035 182 G CA -0.320 44.532 45.100 -0.414 0.000 0.744 182 G HN 0.165 nan 8.290 nan 0.000 0.501 183 F N -1.161 118.724 119.950 -0.108 0.000 2.629 183 F HA 0.860 5.385 4.527 -0.004 0.000 0.316 183 F C 0.294 176.067 175.800 -0.044 0.000 1.081 183 F CA -0.415 57.523 58.000 -0.103 0.000 0.954 183 F CB 2.457 41.381 39.000 -0.127 0.000 1.337 183 F HN 0.107 nan 8.300 nan 0.000 0.474 184 T N 0.474 115.147 114.554 0.199 0.000 2.993 184 T HA 0.460 4.806 4.350 -0.006 0.000 0.312 184 T C -1.191 173.601 174.700 0.152 0.000 1.115 184 T CA -0.738 61.446 62.100 0.141 0.000 1.027 184 T CB 0.857 69.780 68.868 0.092 0.000 1.116 184 T HN 0.759 nan 8.240 nan 0.000 0.464 185 S N 4.697 120.498 115.700 0.168 0.000 2.549 185 S HA 0.452 4.918 4.470 -0.006 0.000 0.279 185 S C 0.971 175.755 174.600 0.307 0.000 1.321 185 S CA -0.677 57.646 58.200 0.204 0.000 1.054 185 S CB 0.636 63.978 63.200 0.236 0.000 0.899 185 S HN 0.672 nan 8.310 nan 0.000 0.497 186 L N 2.206 123.597 121.223 0.281 0.000 2.515 186 L HA 0.378 4.714 4.340 -0.006 0.000 0.202 186 L C -0.446 176.619 176.870 0.324 0.000 1.056 186 L CA 0.019 55.031 54.840 0.286 0.000 0.847 186 L CB 0.291 42.464 42.059 0.189 0.000 1.131 186 L HN 0.508 nan 8.230 nan 0.000 0.484 187 V N 0.362 120.347 119.914 0.120 0.000 2.808 187 V HA 0.389 4.505 4.120 -0.006 0.000 0.308 187 V C -0.652 175.353 176.094 -0.148 0.000 1.099 187 V CA -0.704 61.585 62.300 -0.018 0.000 0.920 187 V CB 2.710 34.333 31.823 -0.334 0.000 1.014 187 V HN -0.215 nan 8.190 nan 0.000 0.425 188 V N 4.448 124.165 119.914 -0.327 0.000 2.398 188 V HA 0.538 4.654 4.120 -0.006 0.000 0.286 188 V C -0.348 175.667 176.094 -0.131 0.000 1.026 188 V CA -0.517 61.578 62.300 -0.342 0.000 0.868 188 V CB 1.886 33.337 31.823 -0.621 0.000 0.982 188 V HN 0.622 nan 8.190 nan 0.000 0.443 189 V N 7.209 127.109 119.914 -0.022 0.000 2.340 189 V HA 0.329 4.445 4.120 -0.006 0.000 0.277 189 V C -2.569 173.539 176.094 0.024 0.000 1.017 189 V CA -1.751 60.584 62.300 0.058 0.000 0.820 189 V CB 1.568 33.535 31.823 0.240 0.000 1.028 189 V HN 0.720 nan 8.190 nan 0.000 0.436 190 P HA 0.300 nan 4.420 nan 0.000 0.276 190 P C -0.688 176.497 177.300 -0.192 0.000 1.230 190 P CA 0.109 63.056 63.100 -0.254 0.000 0.776 190 P CB 1.163 32.581 31.700 -0.470 0.000 0.888 191 V N 2.802 122.607 119.914 -0.183 0.000 2.735 191 V HA 0.909 5.025 4.120 -0.006 0.000 0.310 191 V C 0.643 176.701 176.094 -0.060 0.000 1.061 191 V CA 0.084 62.367 62.300 -0.028 0.000 0.913 191 V CB 1.602 33.445 31.823 0.032 0.000 1.005 191 V HN 0.886 nan 8.190 nan 0.000 0.428 192 G N 2.444 111.286 108.800 0.070 0.000 2.600 192 G HA2 0.248 4.205 3.960 -0.006 0.000 0.103 192 G HA3 0.248 4.205 3.960 -0.006 0.000 0.103 192 G C -1.376 173.451 174.900 -0.122 0.000 1.090 192 G CA -0.551 44.559 45.100 0.017 0.000 1.090 192 G HN 0.615 nan 8.290 nan 0.000 0.500 193 H N 1.303 120.556 119.070 0.305 0.000 2.689 193 H HA 0.365 4.918 4.556 -0.006 0.000 0.346 193 H C -0.280 175.089 175.328 0.068 0.000 1.037 193 H CA -0.391 55.745 56.048 0.147 0.000 1.234 193 H CB 1.357 31.148 29.762 0.049 0.000 1.572 193 H HN 0.796 nan 8.280 nan 0.000 0.524 194 H N 1.406 120.458 119.070 -0.029 0.000 2.852 194 H HA 0.135 4.687 4.556 -0.006 0.000 0.362 194 H C -0.134 175.172 175.328 -0.037 0.000 1.122 194 H CA -0.163 55.761 56.048 -0.206 0.000 1.419 194 H CB 0.725 30.382 29.762 -0.174 0.000 1.401 194 H HN 0.540 nan 8.280 nan 0.000 0.609 195 S N 1.227 116.867 115.700 -0.099 0.000 2.730 195 S HA 0.222 4.688 4.470 -0.006 0.000 0.284 195 S C 1.502 176.072 174.600 -0.051 0.000 1.153 195 S CA -0.298 57.848 58.200 -0.089 0.000 0.995 195 S CB 1.088 64.298 63.200 0.018 0.000 1.058 195 S HN 0.738 nan 8.310 nan 0.000 0.552 196 V N -1.823 118.071 119.914 -0.034 0.000 3.241 196 V HA 0.079 4.195 4.120 -0.006 0.000 0.269 196 V C 1.314 177.443 176.094 0.059 0.000 1.151 196 V CA 1.405 63.713 62.300 0.013 0.000 1.158 196 V CB -1.452 30.372 31.823 0.001 0.000 0.764 196 V HN 0.868 nan 8.190 nan 0.000 0.508 197 E N 0.375 120.619 120.200 0.073 0.000 2.474 197 E HA 0.061 4.408 4.350 -0.006 0.000 0.195 197 E C 0.294 176.983 176.600 0.148 0.000 1.039 197 E CA -0.015 56.452 56.400 0.111 0.000 0.881 197 E CB 0.134 29.901 29.700 0.113 0.000 0.970 197 E HN 0.550 nan 8.360 nan 0.000 0.486 198 D N 1.002 121.459 120.400 0.095 0.000 2.357 198 D HA -0.082 4.554 4.640 -0.006 0.000 0.265 198 D C 0.602 176.878 176.300 -0.040 0.000 1.334 198 D CA -0.263 53.730 54.000 -0.012 0.000 0.984 198 D CB 0.065 40.882 40.800 0.029 0.000 1.077 198 D HN 0.107 nan 8.370 nan 0.000 0.514 199 F N 2.482 122.450 119.950 0.030 0.000 2.722 199 F HA 0.085 4.608 4.527 -0.007 0.000 0.298 199 F C 1.320 177.112 175.800 -0.014 0.000 1.175 199 F CA -0.075 57.930 58.000 0.008 0.000 1.462 199 F CB -0.518 38.491 39.000 0.016 0.000 1.111 199 F HN 0.190 nan 8.300 nan 0.000 0.592 200 N N 0.497 118.950 118.700 -0.411 0.000 2.220 200 N HA 0.214 4.950 4.740 -0.006 0.000 0.195 200 N C 1.704 177.009 175.510 -0.341 0.000 1.123 200 N CA 0.698 53.589 53.050 -0.265 0.000 0.874 200 N CB 0.034 38.347 38.487 -0.291 0.000 0.995 200 N HN 0.225 nan 8.380 nan 0.000 0.498 201 A N -0.579 121.970 122.820 -0.451 0.000 1.969 201 A HA -0.100 4.216 4.320 -0.006 0.000 0.218 201 A C 2.070 179.357 177.584 -0.495 0.000 1.169 201 A CA 2.082 53.633 52.037 -0.809 0.000 0.635 201 A CB -0.899 17.769 19.000 -0.552 0.000 0.810 201 A HN 0.478 nan 8.150 nan 0.000 0.445 202 T N -2.741 111.663 114.554 -0.250 0.000 3.037 202 T HA 0.384 4.730 4.350 -0.006 0.000 0.251 202 T C 0.609 175.243 174.700 -0.111 0.000 1.079 202 T CA -0.281 61.729 62.100 -0.151 0.000 1.067 202 T CB -0.421 68.404 68.868 -0.073 0.000 0.948 202 T HN 0.199 nan 8.240 nan 0.000 0.496 203 L N 3.493 124.655 121.223 -0.102 0.000 2.456 203 L HA 0.323 4.659 4.340 -0.006 0.000 0.272 203 L C -1.634 175.199 176.870 -0.063 0.000 1.189 203 L CA -1.863 52.944 54.840 -0.054 0.000 0.846 203 L CB -0.073 41.976 42.059 -0.017 0.000 1.111 203 L HN 0.162 nan 8.230 nan 0.000 0.475 204 P HA 0.137 nan 4.420 nan 0.000 0.272 204 P C -1.029 176.257 177.300 -0.022 0.000 1.223 204 P CA -0.436 62.645 63.100 -0.033 0.000 0.784 204 P CB 0.731 32.419 31.700 -0.021 0.000 0.923 205 K N 0.637 121.025 120.400 -0.020 0.000 2.202 205 K HA 0.398 4.714 4.320 -0.006 0.000 0.264 205 K C 0.267 176.866 176.600 -0.002 0.000 1.010 205 K CA -0.227 56.055 56.287 -0.008 0.000 0.940 205 K CB 0.550 33.046 32.500 -0.007 0.000 0.983 205 K HN 0.360 nan 8.250 nan 0.000 0.475 206 S N 1.782 117.484 115.700 0.004 0.000 2.614 206 S HA 0.471 4.937 4.470 -0.006 0.000 0.288 206 S C -1.273 173.332 174.600 0.008 0.000 1.137 206 S CA -0.912 57.291 58.200 0.006 0.000 0.992 206 S CB 0.661 63.866 63.200 0.008 0.000 1.026 206 S HN 0.475 nan 8.310 nan 0.000 0.486 207 R N 2.935 123.440 120.500 0.007 0.000 2.740 207 R HA 0.466 4.803 4.340 -0.006 0.000 0.273 207 R C -0.887 175.418 176.300 0.008 0.000 0.998 207 R CA -0.779 55.326 56.100 0.009 0.000 0.900 207 R CB 1.093 31.398 30.300 0.008 0.000 1.223 207 R HN 0.638 nan 8.270 nan 0.000 0.466 208 L N 3.386 124.615 121.223 0.009 0.000 2.473 208 L HA 0.226 4.562 4.340 -0.006 0.000 0.268 208 L C -1.386 175.488 176.870 0.008 0.000 1.215 208 L CA -1.353 53.493 54.840 0.009 0.000 0.823 208 L CB 0.183 42.248 42.059 0.010 0.000 1.099 208 L HN 0.302 nan 8.230 nan 0.000 0.483 209 P HA 0.036 nan 4.420 nan 0.000 0.271 209 P C 0.728 178.032 177.300 0.007 0.000 1.218 209 P CA -0.259 62.845 63.100 0.006 0.000 0.780 209 P CB 0.911 32.614 31.700 0.005 0.000 0.901 210 L N 1.676 122.903 121.223 0.007 0.000 2.127 210 L HA -0.217 4.119 4.340 -0.006 0.000 0.211 210 L C 2.597 179.471 176.870 0.008 0.000 1.089 210 L CA 2.122 56.967 54.840 0.007 0.000 0.757 210 L CB -0.883 41.180 42.059 0.007 0.000 0.899 210 L HN 0.480 nan 8.230 nan 0.000 0.434 211 S N -2.155 113.549 115.700 0.007 0.000 2.440 211 S HA -0.167 4.300 4.470 -0.006 0.000 0.238 211 S C 1.801 176.405 174.600 0.008 0.000 1.010 211 S CA 1.657 59.861 58.200 0.007 0.000 0.972 211 S CB -0.466 62.738 63.200 0.006 0.000 0.774 211 S HN 0.375 nan 8.310 nan 0.000 0.501 212 T N 2.620 117.179 114.554 0.008 0.000 2.953 212 T HA 0.293 4.639 4.350 -0.006 0.000 0.247 212 T C 1.721 176.427 174.700 0.010 0.000 1.029 212 T CA 0.904 63.010 62.100 0.009 0.000 1.144 212 T CB -0.290 68.583 68.868 0.009 0.000 0.870 212 T HN 0.680 nan 8.240 nan 0.000 0.446 213 I N -0.608 119.968 120.570 0.011 0.000 3.419 213 I HA 0.292 4.458 4.170 -0.006 0.000 0.286 213 I C -0.114 176.010 176.117 0.013 0.000 1.268 213 I CA 0.140 61.447 61.300 0.012 0.000 1.414 213 I CB 0.111 38.118 38.000 0.013 0.000 1.074 213 I HN -0.128 nan 8.210 nan 0.000 0.457 214 V N 1.081 121.002 119.914 0.012 0.000 2.588 214 V HA 0.392 4.508 4.120 -0.006 0.000 0.304 214 V C -0.329 175.772 176.094 0.012 0.000 1.042 214 V CA -0.321 61.986 62.300 0.012 0.000 0.877 214 V CB 1.803 33.633 31.823 0.012 0.000 0.996 214 V HN 0.190 nan 8.190 nan 0.000 0.425 215 T N 4.442 119.004 114.554 0.013 0.000 2.791 215 T HA 0.423 4.769 4.350 -0.006 0.000 0.288 215 T C -0.414 174.294 174.700 0.012 0.000 0.999 215 T CA -0.459 61.648 62.100 0.012 0.000 0.952 215 T CB 0.841 69.717 68.868 0.013 0.000 0.938 215 T HN 0.696 nan 8.240 nan 0.000 0.444 216 E N 1.732 121.939 120.200 0.011 0.000 2.216 216 E HA 0.597 4.943 4.350 -0.006 0.000 0.279 216 E C -0.666 175.941 176.600 0.011 0.000 0.997 216 E CA -0.639 55.768 56.400 0.011 0.000 0.817 216 E CB 1.148 30.854 29.700 0.010 0.000 1.096 216 E HN 0.541 nan 8.360 nan 0.000 0.393 217 C N 0.000 119.307 119.300 0.012 0.000 2.653 217 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 217 C CA 0.000 59.025 59.018 0.011 0.000 1.963 217 C CB 0.000 27.747 27.740 0.012 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568