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 3ilt_1_H DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.622 176.600 0.037 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 5 T N 2.561 117.139 114.554 0.040 0.000 2.761 5 T HA 0.259 4.609 4.350 0.000 0.000 0.287 5 T C 0.714 175.441 174.700 0.044 0.000 0.931 5 T CA -0.214 61.926 62.100 0.067 0.000 1.164 5 T CB 0.219 69.112 68.868 0.042 0.000 0.876 5 T HN 0.526 nan 8.240 nan 0.000 0.534 6 V N 5.309 125.256 119.914 0.055 0.000 2.493 6 V HA 0.002 4.122 4.120 0.000 0.000 0.292 6 V C 0.714 176.841 176.094 0.055 0.000 1.016 6 V CA -0.242 62.017 62.300 -0.068 0.000 1.097 6 V CB 0.398 31.991 31.823 -0.383 0.000 0.947 6 V HN 0.640 nan 8.190 nan 0.000 0.479 7 V N 7.075 126.990 119.914 0.001 0.000 2.387 7 V HA 0.137 4.257 4.120 0.000 0.000 0.260 7 V C 0.253 176.362 176.094 0.025 0.000 1.054 7 V CA -0.181 62.138 62.300 0.030 0.000 0.967 7 V CB 1.199 33.023 31.823 0.002 0.000 1.036 7 V HN 0.619 nan 8.190 nan 0.000 0.481 8 V N 4.745 124.712 119.914 0.087 0.000 2.406 8 V HA 0.261 4.381 4.120 0.000 0.000 0.272 8 V C 0.624 176.717 176.094 -0.001 0.000 1.043 8 V CA -0.051 62.278 62.300 0.048 0.000 0.915 8 V CB 1.610 33.497 31.823 0.106 0.000 0.988 8 V HN 0.898 nan 8.190 nan 0.000 0.466 9 T N 4.099 118.628 114.554 -0.042 0.000 2.845 9 T HA 0.586 4.936 4.350 0.000 0.000 0.288 9 T C -0.155 174.486 174.700 -0.099 0.000 0.980 9 T CA 0.126 62.185 62.100 -0.068 0.000 1.071 9 T CB 1.207 70.035 68.868 -0.067 0.000 0.941 9 T HN 0.973 nan 8.240 nan 0.000 0.487 10 T N 3.477 117.945 114.554 -0.144 0.000 2.645 10 T HA 0.688 5.038 4.350 0.000 0.000 0.300 10 T C -1.779 172.777 174.700 -0.240 0.000 1.210 10 T CA -0.688 61.301 62.100 -0.185 0.000 1.034 10 T CB 1.076 69.831 68.868 -0.189 0.000 1.537 10 T HN 0.685 nan 8.240 nan 0.000 0.492 11 I N 1.270 121.676 120.570 -0.274 0.000 2.722 11 I HA 0.508 4.678 4.170 0.000 0.000 0.295 11 I C -1.199 174.786 176.117 -0.220 0.000 1.161 11 I CA -1.273 59.846 61.300 -0.303 0.000 1.032 11 I CB 1.812 39.480 38.000 -0.553 0.000 1.244 11 I HN 0.618 nan 8.210 nan 0.000 0.421 12 L N 6.061 127.192 121.223 -0.154 0.000 2.485 12 L HA 0.240 4.580 4.340 0.000 0.000 0.279 12 L C -0.589 176.269 176.870 -0.019 0.000 1.124 12 L CA 0.534 55.328 54.840 -0.076 0.000 0.888 12 L CB -0.079 41.968 42.059 -0.019 0.000 1.217 12 L HN 0.479 nan 8.230 nan 0.000 0.464 13 E N 2.296 122.502 120.200 0.011 0.000 2.378 13 E HA 0.233 4.583 4.350 0.000 0.000 0.282 13 E C -1.080 175.559 176.600 0.065 0.000 0.910 13 E CA -0.287 56.180 56.400 0.111 0.000 0.816 13 E CB 1.329 31.166 29.700 0.227 0.000 1.359 13 E HN 0.379 nan 8.360 nan 0.000 0.397 14 S N 5.440 121.102 115.700 -0.064 0.000 2.562 14 S HA 0.228 4.698 4.470 0.000 0.000 0.281 14 S C -1.871 172.228 174.600 -0.836 0.000 1.333 14 S CA -0.660 57.296 58.200 -0.406 0.000 1.052 14 S CB 0.824 63.888 63.200 -0.226 0.000 0.884 14 S HN 0.500 nan 8.310 nan 0.000 0.506 15 P HA 0.210 nan 4.420 nan 0.000 0.262 15 P C -0.171 176.525 177.300 -1.006 0.000 1.651 15 P CA -0.067 62.237 63.100 -1.327 0.000 1.119 15 P CB -0.029 30.697 31.700 -1.623 0.000 1.552 16 Y N 0.008 120.021 120.300 -0.479 0.000 2.206 16 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 16 Y C 1.388 177.077 175.900 -0.352 0.000 1.123 16 Y CA 0.985 58.922 58.100 -0.272 0.000 1.142 16 Y CB -0.100 38.300 38.460 -0.099 0.000 1.006 16 Y HN -0.249 nan 8.280 nan 0.000 0.518 17 V N 1.240 121.076 119.914 -0.130 0.000 2.655 17 V HA 0.378 4.498 4.120 0.000 0.000 0.301 17 V C -0.749 175.270 176.094 -0.125 0.000 1.082 17 V CA -0.962 61.235 62.300 -0.172 0.000 0.899 17 V CB 1.781 33.487 31.823 -0.194 0.000 1.014 17 V HN 0.083 nan 8.190 nan 0.000 0.429 18 M N 4.540 124.094 119.600 -0.075 0.000 2.433 18 M HA 0.579 5.059 4.480 0.000 0.000 0.290 18 M C -0.756 175.616 176.300 0.119 0.000 1.173 18 M CA -0.696 54.605 55.300 0.002 0.000 0.905 18 M CB 2.473 35.036 32.600 -0.062 0.000 1.692 18 M HN 0.371 nan 8.290 nan 0.000 0.462 19 M N 2.437 122.126 119.600 0.149 0.000 2.284 19 M HA 0.093 4.573 4.480 0.000 0.000 0.351 19 M C -0.009 176.277 176.300 -0.023 0.000 1.443 19 M CA 0.744 56.091 55.300 0.080 0.000 1.031 19 M CB -0.334 32.311 32.600 0.074 0.000 1.893 19 M HN 0.536 nan 8.290 nan 0.000 0.456 20 K N 3.173 123.465 120.400 -0.180 0.000 2.402 20 K HA 0.022 4.342 4.320 0.000 0.000 0.285 20 K C 0.241 176.724 176.600 -0.196 0.000 1.054 20 K CA 0.027 56.084 56.287 -0.382 0.000 1.001 20 K CB 0.356 32.245 32.500 -1.019 0.000 0.946 20 K HN 0.455 nan 8.250 nan 0.000 0.473 21 K N 3.625 124.014 120.400 -0.018 0.000 2.427 21 K HA -0.294 4.026 4.320 0.000 0.000 0.262 21 K C -0.586 176.182 176.600 0.280 0.000 1.094 21 K CA 1.190 57.540 56.287 0.104 0.000 1.184 21 K CB -0.394 32.157 32.500 0.085 0.000 0.796 21 K HN 0.774 nan 8.250 nan 0.000 0.491 22 N N 2.588 121.413 118.700 0.208 0.000 2.815 22 N HA -0.187 4.553 4.740 0.000 0.000 0.249 22 N C -0.893 174.692 175.510 0.126 0.000 1.114 22 N CA 0.595 53.736 53.050 0.151 0.000 0.717 22 N CB -0.925 37.607 38.487 0.076 0.000 1.074 22 N HN 0.638 nan 8.380 nan 0.000 0.555 23 H N -1.047 118.001 119.070 -0.038 0.000 2.784 23 H HA 0.202 4.758 4.556 -0.000 0.000 0.273 23 H C 1.159 176.430 175.328 -0.096 0.000 1.112 23 H CA -0.077 55.927 56.048 -0.074 0.000 1.162 23 H CB 0.528 30.229 29.762 -0.102 0.000 1.586 23 H HN 0.201 nan 8.280 nan 0.000 0.548 24 E N 1.363 121.590 120.200 0.044 0.000 2.049 24 E HA -0.187 4.163 4.350 0.000 0.000 0.198 24 E C 2.183 178.773 176.600 -0.017 0.000 1.007 24 E CA 1.665 58.069 56.400 0.007 0.000 0.809 24 E CB -0.178 29.535 29.700 0.021 0.000 0.749 24 E HN 0.448 nan 8.360 nan 0.000 0.450 25 M N -0.087 119.499 119.600 -0.024 0.000 2.549 25 M HA 0.038 4.518 4.480 0.000 0.000 0.260 25 M C 0.324 176.595 176.300 -0.050 0.000 1.076 25 M CA 0.895 56.175 55.300 -0.034 0.000 1.090 25 M CB -0.754 31.823 32.600 -0.038 0.000 1.418 25 M HN -0.063 nan 8.290 nan 0.000 0.486 26 L N 1.781 122.964 121.223 -0.065 0.000 2.543 26 L HA 0.294 4.634 4.340 0.000 0.000 0.231 26 L C 0.562 177.390 176.870 -0.069 0.000 1.194 26 L CA 0.172 54.965 54.840 -0.077 0.000 0.823 26 L CB 0.660 42.662 42.059 -0.096 0.000 1.374 26 L HN 0.443 nan 8.230 nan 0.000 0.507 27 E N -1.311 118.849 120.200 -0.066 0.000 2.456 27 E HA 0.755 5.105 4.350 0.000 0.000 0.276 27 E C -0.553 176.012 176.600 -0.059 0.000 0.981 27 E CA -0.870 55.495 56.400 -0.058 0.000 0.814 27 E CB 1.254 30.934 29.700 -0.032 0.000 1.382 27 E HN 0.748 nan 8.360 nan 0.000 0.459 28 G N 0.750 109.526 108.800 -0.039 0.000 2.795 28 G HA2 -0.248 3.712 3.960 0.000 0.000 0.664 28 G HA3 -0.248 3.712 3.960 0.000 0.000 0.664 28 G C -0.087 174.799 174.900 -0.024 0.000 1.381 28 G CA -0.066 45.016 45.100 -0.030 0.000 0.853 28 G HN 0.523 nan 8.290 nan 0.000 0.545 29 N N 0.270 118.970 118.700 0.000 0.000 2.223 29 N HA -0.086 4.654 4.740 0.000 0.000 0.185 29 N C 1.987 177.535 175.510 0.064 0.000 1.016 29 N CA 1.289 54.392 53.050 0.088 0.000 0.863 29 N CB -0.234 38.251 38.487 -0.004 0.000 0.983 29 N HN 0.727 nan 8.380 nan 0.000 0.429 30 E N 1.779 121.985 120.200 0.011 0.000 2.273 30 E HA -0.185 4.165 4.350 0.000 0.000 0.198 30 E C 1.366 177.963 176.600 -0.005 0.000 1.002 30 E CA 0.658 57.076 56.400 0.029 0.000 0.828 30 E CB 0.089 29.817 29.700 0.047 0.000 0.747 30 E HN 0.404 nan 8.360 nan 0.000 0.491 31 R N -0.676 119.742 120.500 -0.136 0.000 2.105 31 R HA -0.128 4.212 4.340 0.000 0.000 0.239 31 R C 0.545 176.616 176.300 -0.383 0.000 1.135 31 R CA 0.991 56.923 56.100 -0.280 0.000 0.967 31 R CB -0.299 29.618 30.300 -0.638 0.000 0.861 31 R HN 0.120 nan 8.270 nan 0.000 0.442 32 Y N 0.887 121.172 120.300 -0.025 0.000 2.403 32 Y HA 0.222 4.772 4.550 -0.000 0.000 0.323 32 Y C 0.466 176.315 175.900 -0.085 0.000 1.226 32 Y CA -1.128 56.935 58.100 -0.063 0.000 1.235 32 Y CB 0.897 39.333 38.460 -0.041 0.000 1.248 32 Y HN 0.077 nan 8.280 nan 0.000 0.489 33 E N -0.260 119.963 120.200 0.038 0.000 2.433 33 E HA 0.834 5.184 4.350 0.000 0.000 0.278 33 E C -0.812 175.517 176.600 -0.452 0.000 0.976 33 E CA -1.270 55.083 56.400 -0.079 0.000 0.793 33 E CB 2.522 32.268 29.700 0.077 0.000 1.311 33 E HN 0.867 nan 8.360 nan 0.000 0.460 34 G N -0.268 107.891 108.800 -1.069 0.000 2.339 34 G HA2 -0.136 3.824 3.960 0.000 0.000 0.381 34 G HA3 -0.136 3.824 3.960 0.000 0.000 0.381 34 G C -0.555 173.452 174.900 -1.489 0.000 1.400 34 G CA -0.343 43.664 45.100 -1.822 0.000 1.002 34 G HN 0.664 nan 8.290 nan 0.000 0.633 35 Y N -0.169 119.238 120.300 -1.488 0.000 2.102 35 Y HA -0.219 4.331 4.550 0.000 0.000 0.280 35 Y C 2.968 178.735 175.900 -0.222 0.000 1.178 35 Y CA 3.230 61.029 58.100 -0.502 0.000 1.146 35 Y CB -0.246 38.272 38.460 0.096 0.000 0.968 35 Y HN 0.567 nan 8.280 nan 0.000 0.504 36 C N -1.131 118.194 119.300 0.043 0.000 2.468 36 C HA -0.049 4.411 4.460 0.000 0.000 0.277 36 C C 2.690 177.587 174.990 -0.155 0.000 1.400 36 C CA 0.728 59.735 59.018 -0.017 0.000 1.770 36 C CB -1.030 26.750 27.740 0.067 0.000 1.905 36 C HN 0.519 nan 8.230 nan 0.000 0.519 37 V N 1.032 120.844 119.914 -0.170 0.000 2.379 37 V HA -0.154 3.966 4.120 0.000 0.000 0.245 37 V C 2.095 178.147 176.094 -0.070 0.000 1.044 37 V CA 2.064 64.314 62.300 -0.083 0.000 1.036 37 V CB -0.610 31.190 31.823 -0.038 0.000 0.664 37 V HN 0.427 nan 8.190 nan 0.000 0.453 38 D N 0.010 120.351 120.400 -0.098 0.000 2.117 38 D HA -0.139 4.501 4.640 0.000 0.000 0.197 38 D C 1.949 178.152 176.300 -0.161 0.000 0.987 38 D CA 1.061 55.033 54.000 -0.047 0.000 0.829 38 D CB -0.284 40.554 40.800 0.064 0.000 0.961 38 D HN 0.310 nan 8.370 nan 0.000 0.460 39 L N 1.138 122.178 121.223 -0.305 0.000 1.994 39 L HA -0.091 4.249 4.340 0.000 0.000 0.208 39 L C 2.154 178.850 176.870 -0.290 0.000 1.071 39 L CA 1.961 56.582 54.840 -0.364 0.000 0.745 39 L CB -1.038 40.706 42.059 -0.524 0.000 0.892 39 L HN -0.008 nan 8.230 nan 0.000 0.431 40 A N -0.419 122.222 122.820 -0.298 0.000 1.917 40 A HA -0.214 4.106 4.320 0.000 0.000 0.219 40 A C 2.454 179.714 177.584 -0.539 0.000 1.182 40 A CA 2.337 54.115 52.037 -0.431 0.000 0.633 40 A CB -1.297 17.448 19.000 -0.425 0.000 0.819 40 A HN 0.641 nan 8.150 nan 0.000 0.448 41 A N -0.788 121.883 122.820 -0.248 0.000 1.851 41 A HA -0.192 4.128 4.320 0.000 0.000 0.216 41 A C 2.013 179.525 177.584 -0.120 0.000 1.195 41 A CA 1.819 53.807 52.037 -0.081 0.000 0.622 41 A CB -0.581 18.445 19.000 0.043 0.000 0.831 41 A HN 0.419 nan 8.150 nan 0.000 0.444 42 E N -0.352 119.798 120.200 -0.084 0.000 2.209 42 E HA -0.144 4.206 4.350 0.000 0.000 0.196 42 E C 1.950 178.572 176.600 0.037 0.000 0.993 42 E CA 0.745 57.159 56.400 0.024 0.000 0.819 42 E CB -0.222 29.488 29.700 0.017 0.000 0.745 42 E HN 0.529 nan 8.360 nan 0.000 0.477 43 I N 0.377 120.864 120.570 -0.138 0.000 2.233 43 I HA -0.146 4.024 4.170 0.000 0.000 0.243 43 I C 2.351 178.250 176.117 -0.363 0.000 1.093 43 I CA 0.968 62.178 61.300 -0.151 0.000 1.380 43 I CB -1.478 36.439 38.000 -0.139 0.000 1.067 43 I HN -0.061 nan 8.210 nan 0.000 0.413 44 A N 0.703 123.097 122.820 -0.710 0.000 1.933 44 A HA -0.233 4.087 4.320 0.000 0.000 0.218 44 A C 2.439 179.623 177.584 -0.667 0.000 1.175 44 A CA 1.773 52.994 52.037 -1.360 0.000 0.628 44 A CB -0.547 17.875 19.000 -0.963 0.000 0.814 44 A HN 0.403 nan 8.150 nan 0.000 0.444 45 K N -1.164 119.039 120.400 -0.328 0.000 2.057 45 K HA -0.191 4.129 4.320 0.000 0.000 0.206 45 K C 1.753 178.200 176.600 -0.254 0.000 1.050 45 K CA 1.481 57.629 56.287 -0.232 0.000 0.935 45 K CB -0.367 32.022 32.500 -0.185 0.000 0.715 45 K HN 0.658 nan 8.250 nan 0.000 0.439 46 H N -0.695 118.286 119.070 -0.147 0.000 2.502 46 H HA 0.006 4.562 4.556 0.000 0.000 0.283 46 H C 1.812 177.109 175.328 -0.051 0.000 1.015 46 H CA 1.126 57.127 56.048 -0.078 0.000 1.298 46 H CB 0.261 29.990 29.762 -0.056 0.000 1.411 46 H HN 0.311 nan 8.280 nan 0.000 0.556 47 C N -0.076 119.230 119.300 0.011 0.000 2.696 47 C HA 0.259 4.719 4.460 0.000 0.000 0.264 47 C C 1.458 176.507 174.990 0.098 0.000 1.288 47 C CA 0.464 59.547 59.018 0.107 0.000 1.717 47 C CB -0.545 27.382 27.740 0.312 0.000 1.893 47 C HN 0.746 nan 8.230 nan 0.000 0.577 48 G N 2.137 110.909 108.800 -0.047 0.000 2.370 48 G HA2 -0.215 3.745 3.960 0.000 0.000 0.295 48 G HA3 -0.215 3.745 3.960 0.000 0.000 0.295 48 G C -0.445 174.520 174.900 0.109 0.000 1.045 48 G CA 0.599 45.694 45.100 -0.010 0.000 1.199 48 G HN 0.830 nan 8.290 nan 0.000 0.513 49 F N -2.250 117.737 119.950 0.061 0.000 2.626 49 F HA 0.942 5.469 4.527 -0.000 0.000 0.311 49 F C -0.263 175.629 175.800 0.154 0.000 1.088 49 F CA -1.605 56.445 58.000 0.083 0.000 0.949 49 F CB 0.760 39.802 39.000 0.070 0.000 1.322 49 F HN 0.447 nan 8.300 nan 0.000 0.461 50 K N 1.261 121.915 120.400 0.424 0.000 2.143 50 K HA 0.728 5.048 4.320 0.000 0.000 0.272 50 K C -1.740 175.156 176.600 0.493 0.000 1.001 50 K CA -0.134 56.328 56.287 0.292 0.000 0.915 50 K CB 0.669 33.235 32.500 0.111 0.000 1.047 50 K HN 1.054 nan 8.250 nan 0.000 0.458 51 Y N -1.579 118.867 120.300 0.243 0.000 2.553 51 Y HA 0.678 5.228 4.550 -0.000 0.000 0.347 51 Y C -0.382 175.592 175.900 0.124 0.000 1.019 51 Y CA -1.673 56.567 58.100 0.233 0.000 1.032 51 Y CB 1.907 40.590 38.460 0.371 0.000 1.284 51 Y HN 0.557 nan 8.280 nan 0.000 0.466 52 K N 3.368 123.857 120.400 0.149 0.000 2.358 52 K HA 0.532 4.852 4.320 0.000 0.000 0.260 52 K C -1.563 175.142 176.600 0.175 0.000 0.956 52 K CA -0.592 55.738 56.287 0.073 0.000 0.834 52 K CB 0.913 33.443 32.500 0.049 0.000 1.102 52 K HN 0.914 nan 8.250 nan 0.000 0.431 53 L N 4.455 125.802 121.223 0.205 0.000 2.361 53 L HA 0.189 4.529 4.340 0.000 0.000 0.278 53 L C 0.377 177.302 176.870 0.091 0.000 1.113 53 L CA -0.140 54.798 54.840 0.164 0.000 0.849 53 L CB 0.702 42.880 42.059 0.197 0.000 1.155 53 L HN 0.744 nan 8.230 nan 0.000 0.452 54 T N 1.086 115.640 114.554 0.001 0.000 2.863 54 T HA 0.559 4.909 4.350 0.000 0.000 0.285 54 T C -0.293 174.344 174.700 -0.106 0.000 1.009 54 T CA -0.903 61.192 62.100 -0.009 0.000 0.989 54 T CB 1.818 70.694 68.868 0.013 0.000 1.004 54 T HN 0.135 nan 8.240 nan 0.000 0.455 55 I N 3.667 124.176 120.570 -0.102 0.000 2.352 55 I HA 0.193 4.363 4.170 0.000 0.000 0.290 55 I C 1.098 177.169 176.117 -0.077 0.000 1.036 55 I CA -1.109 60.109 61.300 -0.135 0.000 1.336 55 I CB 0.848 38.789 38.000 -0.098 0.000 1.407 55 I HN 0.704 nan 8.210 nan 0.000 0.497 56 V N 8.052 127.906 119.914 -0.101 0.000 2.625 56 V HA -0.005 4.115 4.120 0.000 0.000 0.305 56 V C 1.637 177.706 176.094 -0.041 0.000 1.055 56 V CA 1.035 63.294 62.300 -0.069 0.000 1.209 56 V CB 0.818 32.582 31.823 -0.098 0.000 0.877 56 V HN 1.030 nan 8.190 nan 0.000 0.489 57 G N 5.240 114.032 108.800 -0.013 0.000 2.514 57 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 57 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 57 G C 0.851 175.752 174.900 0.001 0.000 1.198 57 G CA 1.033 46.133 45.100 0.000 0.000 0.780 57 G HN 1.063 nan 8.290 nan 0.000 0.565 58 D N -0.313 120.092 120.400 0.008 0.000 2.363 58 D HA 0.241 4.881 4.640 0.000 0.000 0.226 58 D C 1.706 178.010 176.300 0.007 0.000 1.020 58 D CA 0.679 54.688 54.000 0.016 0.000 0.892 58 D CB -0.769 40.051 40.800 0.033 0.000 0.900 58 D HN 0.598 nan 8.370 nan 0.000 0.531 59 G N 0.117 108.903 108.800 -0.025 0.000 2.283 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.280 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.280 59 G C -0.082 174.783 174.900 -0.058 0.000 1.029 59 G CA 0.436 45.503 45.100 -0.055 0.000 0.840 59 G HN 0.494 nan 8.290 nan 0.000 0.505 60 K N -1.622 118.749 120.400 -0.048 0.000 2.267 60 K HA 0.567 4.887 4.320 0.000 0.000 0.246 60 K C 0.667 177.232 176.600 -0.059 0.000 0.954 60 K CA -1.104 55.193 56.287 0.017 0.000 0.824 60 K CB 1.259 33.817 32.500 0.097 0.000 1.167 60 K HN 0.021 nan 8.250 nan 0.000 0.431 61 Y N 0.759 121.102 120.300 0.072 0.000 2.133 61 Y HA -0.012 4.538 4.550 -0.000 0.000 0.287 61 Y C 1.206 177.169 175.900 0.104 0.000 1.134 61 Y CA 1.290 59.429 58.100 0.065 0.000 1.133 61 Y CB 0.401 38.900 38.460 0.064 0.000 0.987 61 Y HN 0.785 nan 8.280 nan 0.000 0.502 62 G N -0.923 108.067 108.800 0.317 0.000 2.196 62 G HA2 0.483 4.443 3.960 0.000 0.000 0.215 62 G HA3 0.483 4.443 3.960 0.000 0.000 0.215 62 G C -1.844 173.325 174.900 0.448 0.000 1.640 62 G CA -0.461 44.848 45.100 0.349 0.000 0.946 62 G HN 0.435 nan 8.290 nan 0.000 0.710 63 A N 2.310 125.381 122.820 0.417 0.000 2.549 63 A HA 0.902 5.222 4.320 0.000 0.000 0.297 63 A C -0.227 177.265 177.584 -0.154 0.000 1.061 63 A CA -0.744 51.403 52.037 0.184 0.000 0.690 63 A CB 1.720 20.762 19.000 0.070 0.000 1.287 63 A HN 1.251 nan 8.150 nan 0.000 0.402 64 R N 2.107 122.084 120.500 -0.872 0.000 2.196 64 R HA 0.172 4.512 4.340 0.000 0.000 0.340 64 R C -0.741 175.267 176.300 -0.486 0.000 1.043 64 R CA -0.419 55.007 56.100 -1.124 0.000 0.883 64 R CB 0.476 29.701 30.300 -1.792 0.000 1.078 64 R HN 0.825 nan 8.270 nan 0.000 0.462 65 D N 3.867 124.100 120.400 -0.278 0.000 2.487 65 D HA -0.043 4.598 4.640 0.000 0.000 0.243 65 D C -0.526 175.681 176.300 -0.156 0.000 1.154 65 D CA 0.254 54.160 54.000 -0.156 0.000 0.876 65 D CB 0.851 41.599 40.800 -0.087 0.000 1.161 65 D HN 0.639 nan 8.370 nan 0.000 0.478 66 A N 3.306 126.055 122.820 -0.118 0.000 2.498 66 A HA 0.428 4.748 4.320 0.000 0.000 0.239 66 A C 1.299 178.845 177.584 -0.064 0.000 1.068 66 A CA 1.079 53.062 52.037 -0.090 0.000 0.766 66 A CB -0.136 18.829 19.000 -0.057 0.000 1.003 66 A HN 1.004 nan 8.150 nan 0.000 0.497 67 D N 0.261 120.628 120.400 -0.055 0.000 3.671 67 D HA -0.286 4.354 4.640 0.000 0.000 0.204 67 D C 1.590 177.865 176.300 -0.041 0.000 1.267 67 D CA 2.456 56.433 54.000 -0.038 0.000 2.305 67 D CB -2.063 38.720 40.800 -0.027 0.000 1.237 67 D HN 0.994 nan 8.370 nan 0.000 0.443 68 T N -0.602 113.922 114.554 -0.049 0.000 2.904 68 T HA 0.063 4.413 4.350 0.000 0.000 0.267 68 T C 1.365 176.034 174.700 -0.053 0.000 1.059 68 T CA 2.218 64.291 62.100 -0.045 0.000 1.137 68 T CB -0.228 68.613 68.868 -0.045 0.000 0.879 68 T HN 0.727 nan 8.240 nan 0.000 0.467 69 K N -0.273 120.072 120.400 -0.093 0.000 3.547 69 K HA -0.136 4.184 4.320 0.000 0.000 0.309 69 K C -0.062 176.459 176.600 -0.130 0.000 1.324 69 K CA 0.492 56.703 56.287 -0.127 0.000 0.988 69 K CB -2.184 30.283 32.500 -0.054 0.000 1.261 69 K HN 0.452 nan 8.250 nan 0.000 0.444 70 I N 1.103 121.628 120.570 -0.076 0.000 2.371 70 I HA 0.066 4.236 4.170 0.000 0.000 0.290 70 I C 0.689 176.837 176.117 0.051 0.000 1.028 70 I CA -0.517 60.815 61.300 0.053 0.000 1.345 70 I CB 0.311 38.310 38.000 -0.002 0.000 1.407 70 I HN -0.020 nan 8.210 nan 0.000 0.501 71 W N 6.827 128.312 121.300 0.309 0.000 2.253 71 W HA 0.081 4.741 4.660 0.000 0.000 0.322 71 W C 0.621 177.286 176.519 0.244 0.000 1.342 71 W CA -0.167 57.310 57.345 0.220 0.000 1.218 71 W CB 0.256 29.777 29.460 0.102 0.000 1.205 71 W HN 0.538 nan 8.180 nan 0.000 0.551 72 N N 1.857 120.776 118.700 0.364 0.000 2.671 72 N HA 0.779 5.519 4.740 0.000 0.000 0.303 72 N C 0.602 176.256 175.510 0.241 0.000 1.277 72 N CA 0.011 53.209 53.050 0.248 0.000 0.933 72 N CB -0.002 38.571 38.487 0.143 0.000 1.190 72 N HN 0.676 nan 8.380 nan 0.000 0.600 73 G N -0.726 108.161 108.800 0.146 0.000 2.601 73 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 73 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 73 G C 0.618 175.555 174.900 0.061 0.000 1.289 73 G CA 0.510 45.662 45.100 0.087 0.000 0.920 73 G HN 0.667 nan 8.290 nan 0.000 0.571 74 M N -0.473 119.128 119.600 0.003 0.000 2.229 74 M HA -0.078 4.402 4.480 0.000 0.000 0.264 74 M C 2.760 179.031 176.300 -0.047 0.000 1.063 74 M CA 1.770 57.047 55.300 -0.038 0.000 1.114 74 M CB -0.437 32.119 32.600 -0.074 0.000 1.387 74 M HN 0.377 nan 8.290 nan 0.000 0.420 75 V N 0.179 120.081 119.914 -0.020 0.000 2.295 75 V HA -0.200 3.920 4.120 0.000 0.000 0.246 75 V C 2.587 178.583 176.094 -0.164 0.000 1.049 75 V CA 2.232 64.432 62.300 -0.167 0.000 1.024 75 V CB -1.657 30.047 31.823 -0.198 0.000 0.648 75 V HN 0.605 nan 8.190 nan 0.000 0.447 76 G N -0.272 108.577 108.800 0.082 0.000 2.446 76 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 76 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 76 G C 1.414 176.389 174.900 0.125 0.000 1.168 76 G CA 0.853 46.089 45.100 0.225 0.000 0.771 76 G HN 0.502 nan 8.290 nan 0.000 0.551 77 E N 0.459 120.707 120.200 0.079 0.000 2.108 77 E HA -0.166 4.184 4.350 0.000 0.000 0.203 77 E C 2.631 179.203 176.600 -0.046 0.000 1.022 77 E CA 0.971 57.391 56.400 0.033 0.000 0.823 77 E CB -0.414 29.280 29.700 -0.010 0.000 0.744 77 E HN 0.471 nan 8.360 nan 0.000 0.456 78 L N 0.252 121.391 121.223 -0.140 0.000 2.068 78 L HA -0.111 4.229 4.340 0.000 0.000 0.204 78 L C 2.639 179.349 176.870 -0.267 0.000 1.076 78 L CA 0.528 55.246 54.840 -0.203 0.000 0.753 78 L CB -0.434 41.464 42.059 -0.269 0.000 0.910 78 L HN -0.025 nan 8.230 nan 0.000 0.439 79 V N -0.899 118.763 119.914 -0.420 0.000 2.332 79 V HA -0.299 3.821 4.120 0.000 0.000 0.248 79 V C 1.709 177.461 176.094 -0.569 0.000 1.055 79 V CA 1.801 63.728 62.300 -0.621 0.000 1.038 79 V CB -0.688 30.557 31.823 -0.963 0.000 0.651 79 V HN 0.377 nan 8.190 nan 0.000 0.450 80 Y N 0.239 120.522 120.300 -0.028 0.000 2.493 80 Y HA 0.499 5.049 4.550 0.000 0.000 0.275 80 Y C 1.769 177.656 175.900 -0.021 0.000 1.183 80 Y CA -0.065 58.031 58.100 -0.006 0.000 1.258 80 Y CB -0.302 38.170 38.460 0.020 0.000 1.108 80 Y HN 0.298 nan 8.280 nan 0.000 0.521 81 G N 0.463 109.274 108.800 0.018 0.000 2.176 81 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 81 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 81 G C 1.209 176.119 174.900 0.017 0.000 1.024 81 G CA 0.423 45.523 45.100 -0.001 0.000 0.755 81 G HN 0.240 nan 8.290 nan 0.000 0.507 82 K N -0.515 119.906 120.400 0.034 0.000 2.305 82 K HA 0.501 4.821 4.320 0.000 0.000 0.199 82 K C 1.196 177.795 176.600 -0.002 0.000 1.047 82 K CA 1.254 57.558 56.287 0.028 0.000 0.976 82 K CB 0.330 32.860 32.500 0.051 0.000 0.765 82 K HN 1.191 nan 8.250 nan 0.000 0.474 83 A N 0.573 123.377 122.820 -0.027 0.000 2.539 83 A HA 0.432 4.752 4.320 0.000 0.000 0.296 83 A C -0.445 177.094 177.584 -0.076 0.000 1.073 83 A CA -0.655 51.355 52.037 -0.045 0.000 0.700 83 A CB 1.215 20.186 19.000 -0.049 0.000 1.296 83 A HN -0.060 nan 8.150 nan 0.000 0.405 84 D N 0.007 120.355 120.400 -0.087 0.000 2.327 84 D HA 0.203 4.843 4.640 0.000 0.000 0.205 84 D C 0.024 176.236 176.300 -0.147 0.000 0.989 84 D CA 1.181 55.106 54.000 -0.125 0.000 0.873 84 D CB 0.782 41.492 40.800 -0.151 0.000 0.955 84 D HN 0.472 nan 8.370 nan 0.000 0.515 85 I N -0.220 120.277 120.570 -0.122 0.000 2.828 85 I HA 0.381 4.551 4.170 0.000 0.000 0.295 85 I C -2.066 173.999 176.117 -0.086 0.000 1.459 85 I CA -0.736 60.494 61.300 -0.118 0.000 1.015 85 I CB 2.114 40.040 38.000 -0.123 0.000 1.345 85 I HN -0.217 nan 8.210 nan 0.000 0.449 86 A N 7.826 130.597 122.820 -0.082 0.000 2.304 86 A HA 0.783 5.103 4.320 0.000 0.000 0.314 86 A C -1.031 176.549 177.584 -0.007 0.000 1.187 86 A CA -0.367 51.636 52.037 -0.056 0.000 0.810 86 A CB 0.571 19.531 19.000 -0.066 0.000 1.183 86 A HN 0.557 nan 8.150 nan 0.000 0.487 87 I N 2.756 123.308 120.570 -0.031 0.000 2.460 87 I HA 0.572 4.742 4.170 0.000 0.000 0.277 87 I C 0.292 176.386 176.117 -0.040 0.000 1.057 87 I CA 0.190 61.464 61.300 -0.044 0.000 1.179 87 I CB 1.115 39.041 38.000 -0.124 0.000 1.329 87 I HN 0.734 nan 8.210 nan 0.000 0.478 88 A N 7.105 129.953 122.820 0.046 0.000 2.609 88 A HA 0.759 5.079 4.320 0.000 0.000 0.291 88 A C -2.744 174.791 177.584 -0.081 0.000 1.096 88 A CA -1.256 50.758 52.037 -0.038 0.000 0.684 88 A CB 1.468 20.427 19.000 -0.068 0.000 1.282 88 A HN 0.298 nan 8.150 nan 0.000 0.412 89 P HA 0.170 nan 4.420 nan 0.000 0.235 89 P C -0.699 176.090 177.300 -0.851 0.000 1.720 89 P CA 0.257 62.313 63.100 -1.741 0.000 1.003 89 P CB -0.454 29.935 31.700 -2.186 0.000 1.968 90 L N 2.185 123.299 121.223 -0.181 0.000 2.259 90 L HA 0.294 4.634 4.340 0.000 0.000 0.288 90 L C 0.098 177.091 176.870 0.205 0.000 1.051 90 L CA 0.049 54.998 54.840 0.181 0.000 0.824 90 L CB 0.558 42.811 42.059 0.323 0.000 1.206 90 L HN -0.065 nan 8.230 nan 0.000 0.429 91 T N 6.393 121.024 114.554 0.129 0.000 2.853 91 T HA 0.254 4.604 4.350 0.000 0.000 0.298 91 T C 0.681 175.160 174.700 -0.369 0.000 0.978 91 T CA 0.049 62.133 62.100 -0.027 0.000 1.152 91 T CB -0.140 68.692 68.868 -0.060 0.000 0.914 91 T HN 0.408 nan 8.240 nan 0.000 0.539 92 I N 4.637 124.769 120.570 -0.730 0.000 2.664 92 I HA 0.107 4.277 4.170 0.000 0.000 0.284 92 I C 1.271 177.071 176.117 -0.529 0.000 1.154 92 I CA 0.158 60.730 61.300 -1.213 0.000 1.402 92 I CB -0.196 37.280 38.000 -0.874 0.000 1.395 92 I HN 0.704 nan 8.210 nan 0.000 0.545 93 T N 2.864 117.226 114.554 -0.320 0.000 2.916 93 T HA 0.355 4.705 4.350 0.000 0.000 0.292 93 T C 0.487 175.190 174.700 0.005 0.000 1.064 93 T CA -0.936 61.111 62.100 -0.088 0.000 1.011 93 T CB 1.856 70.734 68.868 0.016 0.000 1.152 93 T HN 0.391 nan 8.240 nan 0.000 0.510 94 L N 2.431 123.665 121.223 0.018 0.000 2.017 94 L HA 0.016 4.356 4.340 0.000 0.000 0.208 94 L C 2.613 179.541 176.870 0.096 0.000 1.073 94 L CA 2.502 57.369 54.840 0.044 0.000 0.745 94 L CB -0.879 41.195 42.059 0.025 0.000 0.894 94 L HN 0.776 nan 8.230 nan 0.000 0.432 95 V N -2.549 117.446 119.914 0.135 0.000 2.759 95 V HA -0.161 3.959 4.120 0.000 0.000 0.256 95 V C 2.475 178.722 176.094 0.255 0.000 1.080 95 V CA 1.756 64.196 62.300 0.233 0.000 1.101 95 V CB -1.018 30.983 31.823 0.297 0.000 0.698 95 V HN 0.495 nan 8.190 nan 0.000 0.477 96 R N 0.413 121.017 120.500 0.174 0.000 2.112 96 R HA 0.030 4.370 4.340 0.000 0.000 0.216 96 R C 2.335 178.643 176.300 0.014 0.000 1.080 96 R CA 1.164 57.254 56.100 -0.016 0.000 0.996 96 R CB -0.268 30.150 30.300 0.197 0.000 0.902 96 R HN 0.596 nan 8.270 nan 0.000 0.449 97 E N 1.617 121.940 120.200 0.206 0.000 2.268 97 E HA -0.173 4.177 4.350 0.000 0.000 0.195 97 E C 1.207 177.826 176.600 0.032 0.000 0.995 97 E CA 1.244 57.754 56.400 0.184 0.000 0.836 97 E CB 0.139 29.963 29.700 0.207 0.000 0.763 97 E HN 0.331 nan 8.360 nan 0.000 0.491 98 E N -0.667 119.548 120.200 0.024 0.000 2.152 98 E HA -0.114 4.236 4.350 0.000 0.000 0.192 98 E C 1.912 178.478 176.600 -0.057 0.000 0.983 98 E CA 1.369 57.774 56.400 0.009 0.000 0.818 98 E CB 0.216 29.952 29.700 0.061 0.000 0.758 98 E HN 0.392 nan 8.360 nan 0.000 0.467 99 V N -1.185 118.632 119.914 -0.162 0.000 3.621 99 V HA 0.265 4.385 4.120 0.000 0.000 0.263 99 V C 0.715 176.584 176.094 -0.376 0.000 1.272 99 V CA -0.231 61.896 62.300 -0.289 0.000 1.080 99 V CB -0.299 31.220 31.823 -0.507 0.000 0.816 99 V HN 0.140 nan 8.190 nan 0.000 0.451 100 I N -2.686 117.654 120.570 -0.384 0.000 2.969 100 I HA 0.706 4.876 4.170 0.000 0.000 0.307 100 I C -1.465 174.428 176.117 -0.374 0.000 1.149 100 I CA -0.818 60.225 61.300 -0.429 0.000 1.008 100 I CB 2.166 39.805 38.000 -0.600 0.000 1.232 100 I HN -0.186 nan 8.210 nan 0.000 0.435 101 D N 2.557 122.756 120.400 -0.335 0.000 2.264 101 D HA 0.514 5.154 4.640 0.000 0.000 0.249 101 D C -1.287 174.819 176.300 -0.323 0.000 1.070 101 D CA 0.453 54.322 54.000 -0.218 0.000 0.912 101 D CB 1.563 42.287 40.800 -0.127 0.000 1.193 101 D HN 0.293 nan 8.370 nan 0.000 0.427 102 F N 0.527 120.458 119.950 -0.032 0.000 2.507 102 F HA 0.192 4.719 4.527 -0.000 0.000 0.325 102 F C 0.975 176.784 175.800 0.016 0.000 1.116 102 F CA -0.857 57.141 58.000 -0.004 0.000 0.930 102 F CB 1.439 40.431 39.000 -0.013 0.000 1.146 102 F HN 0.144 nan 8.300 nan 0.000 0.447 103 S N 2.755 118.610 115.700 0.259 0.000 2.598 103 S HA 0.254 4.724 4.470 0.000 0.000 0.256 103 S C 0.131 174.832 174.600 0.168 0.000 1.350 103 S CA -0.937 57.374 58.200 0.184 0.000 0.984 103 S CB 0.411 63.736 63.200 0.208 0.000 0.930 103 S HN 0.403 nan 8.310 nan 0.000 0.577 104 K N 2.004 122.471 120.400 0.112 0.000 2.469 104 K HA 0.191 4.511 4.320 0.000 0.000 0.274 104 K C -2.233 174.411 176.600 0.074 0.000 0.983 104 K CA -1.654 54.672 56.287 0.066 0.000 0.974 104 K CB -0.593 31.936 32.500 0.048 0.000 0.913 104 K HN 0.551 nan 8.250 nan 0.000 0.493 105 P HA -0.088 nan 4.420 nan 0.000 0.265 105 P C 0.128 177.430 177.300 0.003 0.000 1.187 105 P CA 0.370 63.397 63.100 -0.122 0.000 0.766 105 P CB 0.090 31.672 31.700 -0.197 0.000 0.820 106 F N 0.735 120.739 119.950 0.090 0.000 2.704 106 F HA 0.529 5.056 4.527 -0.000 0.000 0.304 106 F C 0.554 176.430 175.800 0.126 0.000 1.094 106 F CA -0.524 57.559 58.000 0.138 0.000 1.275 106 F CB 0.197 39.332 39.000 0.226 0.000 1.073 106 F HN 0.118 nan 8.300 nan 0.000 0.586 107 M N 0.482 119.882 119.600 -0.333 0.000 2.413 107 M HA 0.491 4.971 4.480 0.000 0.000 0.287 107 M C -1.528 174.490 176.300 -0.470 0.000 1.186 107 M CA -0.318 54.797 55.300 -0.308 0.000 0.927 107 M CB 2.130 34.569 32.600 -0.267 0.000 1.715 107 M HN -0.125 nan 8.290 nan 0.000 0.478 108 S N 4.997 120.476 115.700 -0.367 0.000 2.541 108 S HA 0.850 5.320 4.470 0.000 0.000 0.283 108 S C -0.990 173.343 174.600 -0.445 0.000 1.196 108 S CA -0.784 57.188 58.200 -0.380 0.000 1.062 108 S CB 1.108 64.160 63.200 -0.246 0.000 1.009 108 S HN 0.545 nan 8.310 nan 0.000 0.502 109 L N 0.178 121.107 121.223 -0.491 0.000 2.502 109 L HA 1.032 5.372 4.340 0.000 0.000 0.253 109 L C -0.288 176.375 176.870 -0.345 0.000 1.070 109 L CA -0.809 53.781 54.840 -0.418 0.000 0.871 109 L CB 0.921 42.648 42.059 -0.552 0.000 1.487 109 L HN 0.726 nan 8.230 nan 0.000 0.408 110 G N -0.031 108.603 108.800 -0.277 0.000 2.619 110 G HA2 0.650 4.610 3.960 0.000 0.000 0.296 110 G HA3 0.650 4.610 3.960 0.000 0.000 0.296 110 G C -1.007 173.713 174.900 -0.299 0.000 1.334 110 G CA -0.868 44.053 45.100 -0.298 0.000 0.934 110 G HN 0.626 nan 8.290 nan 0.000 0.476 111 I N 1.583 121.897 120.570 -0.427 0.000 2.710 111 I HA 0.263 4.433 4.170 0.000 0.000 0.286 111 I C 0.877 176.842 176.117 -0.254 0.000 1.181 111 I CA 0.611 61.678 61.300 -0.389 0.000 1.430 111 I CB 0.933 38.535 38.000 -0.663 0.000 1.367 111 I HN 0.567 nan 8.210 nan 0.000 0.577 112 S N 6.136 121.748 115.700 -0.148 0.000 2.651 112 S HA 0.698 5.168 4.470 0.000 0.000 0.279 112 S C -0.754 173.812 174.600 -0.056 0.000 1.148 112 S CA -1.006 57.144 58.200 -0.083 0.000 0.837 112 S CB 1.617 64.790 63.200 -0.045 0.000 1.138 112 S HN 0.383 nan 8.310 nan 0.000 0.478 113 I N 1.837 122.389 120.570 -0.029 0.000 2.336 113 I HA 0.369 4.539 4.170 0.000 0.000 0.292 113 I C -0.087 176.038 176.117 0.012 0.000 0.991 113 I CA -0.459 60.825 61.300 -0.027 0.000 1.227 113 I CB 1.536 39.514 38.000 -0.036 0.000 1.366 113 I HN 0.671 nan 8.210 nan 0.000 0.466 114 M N 8.882 128.507 119.600 0.042 0.000 2.180 114 M HA 0.627 5.107 4.480 0.000 0.000 0.350 114 M C -1.067 175.290 176.300 0.095 0.000 1.125 114 M CA -0.398 54.964 55.300 0.102 0.000 1.031 114 M CB 1.061 33.779 32.600 0.198 0.000 1.623 114 M HN 0.623 nan 8.290 nan 0.000 0.451 115 I N 0.924 121.540 120.570 0.076 0.000 2.892 115 I HA 0.588 4.758 4.170 0.000 0.000 0.306 115 I C -0.977 175.186 176.117 0.077 0.000 1.078 115 I CA -1.193 60.147 61.300 0.066 0.000 1.032 115 I CB 1.916 39.937 38.000 0.035 0.000 1.229 115 I HN 0.705 nan 8.210 nan 0.000 0.435 116 K N 2.713 123.160 120.400 0.079 0.000 2.326 116 K HA 0.213 4.533 4.320 0.000 0.000 0.275 116 K C -0.285 176.345 176.600 0.051 0.000 1.018 116 K CA -0.341 55.988 56.287 0.069 0.000 0.962 116 K CB 0.706 33.248 32.500 0.071 0.000 0.953 116 K HN 0.560 nan 8.250 nan 0.000 0.475 117 K N 1.380 121.806 120.400 0.044 0.000 2.511 117 K HA -0.082 4.238 4.320 0.000 0.000 0.280 117 K C 0.803 177.421 176.600 0.030 0.000 1.008 117 K CA 1.345 57.653 56.287 0.035 0.000 1.050 117 K CB 0.273 32.792 32.500 0.030 0.000 0.889 117 K HN 0.935 nan 8.250 nan 0.000 0.484 118 G N 2.065 110.880 108.800 0.025 0.000 2.213 118 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 118 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 118 G C 0.207 175.119 174.900 0.020 0.000 0.991 118 G CA 0.012 45.124 45.100 0.021 0.000 0.629 118 G HN 0.599 nan 8.290 nan 0.000 0.517 119 T N 3.409 117.978 114.554 0.024 0.000 2.908 119 T HA 0.408 4.758 4.350 0.000 0.000 0.301 119 T C -1.704 173.003 174.700 0.012 0.000 1.019 119 T CA 0.309 62.422 62.100 0.022 0.000 1.152 119 T CB 1.303 70.188 68.868 0.027 0.000 0.966 119 T HN 0.113 nan 8.240 nan 0.000 0.540 120 P HA 0.233 nan 4.420 nan 0.000 0.249 120 P C -0.728 176.567 177.300 -0.008 0.000 1.686 120 P CA 0.062 63.163 63.100 0.001 0.000 0.873 120 P CB -0.287 31.414 31.700 0.001 0.000 1.828 121 I N 0.557 121.121 120.570 -0.010 0.000 2.499 121 I HA 0.275 4.445 4.170 0.000 0.000 0.288 121 I C 1.092 177.198 176.117 -0.019 0.000 1.048 121 I CA -0.771 60.514 61.300 -0.025 0.000 1.062 121 I CB 1.569 39.546 38.000 -0.039 0.000 1.238 121 I HN 0.004 nan 8.210 nan 0.000 0.426 122 E N 3.724 123.911 120.200 -0.020 0.000 2.539 122 E HA 0.417 4.767 4.350 0.000 0.000 0.215 122 E C 0.381 176.975 176.600 -0.010 0.000 0.965 122 E CA 0.576 56.969 56.400 -0.011 0.000 1.019 122 E CB 0.654 30.350 29.700 -0.007 0.000 1.059 122 E HN 0.711 nan 8.360 nan 0.000 0.496 123 S N -3.332 112.357 115.700 -0.018 0.000 2.615 123 S HA 0.649 5.119 4.470 0.000 0.000 0.268 123 S C 1.279 175.870 174.600 -0.015 0.000 1.146 123 S CA 0.027 58.225 58.200 -0.002 0.000 0.818 123 S CB 0.960 64.164 63.200 0.007 0.000 1.111 123 S HN 0.904 nan 8.310 nan 0.000 0.465 124 A N 0.856 123.703 122.820 0.046 0.000 1.908 124 A HA 0.150 4.470 4.320 0.000 0.000 0.218 124 A C 2.284 179.878 177.584 0.016 0.000 1.181 124 A CA 2.555 54.636 52.037 0.073 0.000 0.627 124 A CB -2.016 17.196 19.000 0.353 0.000 0.818 124 A HN 1.462 nan 8.150 nan 0.000 0.445 125 E N 0.449 120.667 120.200 0.030 0.000 2.049 125 E HA -0.316 4.034 4.350 0.000 0.000 0.198 125 E C 1.634 178.212 176.600 -0.038 0.000 1.007 125 E CA 1.820 58.218 56.400 -0.004 0.000 0.809 125 E CB -1.136 28.559 29.700 -0.008 0.000 0.749 125 E HN 0.658 nan 8.360 nan 0.000 0.450 126 D N 0.419 120.792 120.400 -0.045 0.000 2.126 126 D HA -0.159 4.481 4.640 0.000 0.000 0.190 126 D C 2.124 178.361 176.300 -0.105 0.000 1.001 126 D CA 1.420 55.384 54.000 -0.059 0.000 0.841 126 D CB -0.519 40.250 40.800 -0.051 0.000 0.949 126 D HN 0.434 nan 8.370 nan 0.000 0.446 127 L N 0.878 121.984 121.223 -0.196 0.000 1.990 127 L HA -0.251 4.089 4.340 0.000 0.000 0.213 127 L C 2.645 179.345 176.870 -0.283 0.000 1.072 127 L CA 1.803 56.405 54.840 -0.398 0.000 0.755 127 L CB -0.717 40.817 42.059 -0.876 0.000 0.889 127 L HN 0.128 nan 8.230 nan 0.000 0.432 128 S N -0.512 115.079 115.700 -0.183 0.000 2.399 128 S HA -0.202 4.268 4.470 0.000 0.000 0.231 128 S C 1.772 176.372 174.600 0.001 0.000 1.022 128 S CA 0.970 59.166 58.200 -0.007 0.000 0.983 128 S CB -0.353 62.879 63.200 0.053 0.000 0.803 128 S HN 0.390 nan 8.310 nan 0.000 0.480 129 K N 1.170 121.554 120.400 -0.026 0.000 2.525 129 K HA 0.087 4.407 4.320 0.000 0.000 0.192 129 K C 0.446 177.032 176.600 -0.023 0.000 1.029 129 K CA 0.251 56.527 56.287 -0.017 0.000 1.029 129 K CB 0.019 32.508 32.500 -0.019 0.000 0.814 129 K HN 0.733 nan 8.250 nan 0.000 0.503 130 Q N -2.767 117.012 119.800 -0.035 0.000 2.615 130 Q HA 0.492 4.832 4.340 0.000 0.000 0.298 130 Q C 0.349 176.306 176.000 -0.071 0.000 1.023 130 Q CA -0.555 55.225 55.803 -0.038 0.000 0.768 130 Q CB 0.947 29.666 28.738 -0.031 0.000 1.500 130 Q HN -0.046 nan 8.270 nan 0.000 0.441 131 T N -1.762 112.752 114.554 -0.067 0.000 3.048 131 T HA 0.361 4.712 4.350 0.000 0.000 0.254 131 T C 1.546 176.212 174.700 -0.057 0.000 0.942 131 T CA 0.850 62.889 62.100 -0.102 0.000 0.931 131 T CB -0.626 68.209 68.868 -0.055 0.000 1.220 131 T HN 0.647 nan 8.240 nan 0.000 0.503 132 E N 1.188 121.375 120.200 -0.022 0.000 2.070 132 E HA 0.082 4.432 4.350 0.000 0.000 0.197 132 E C 0.943 177.555 176.600 0.020 0.000 1.004 132 E CA 1.214 57.615 56.400 0.003 0.000 0.805 132 E CB -0.750 28.954 29.700 0.007 0.000 0.744 132 E HN 0.791 nan 8.360 nan 0.000 0.451 133 I N 0.854 121.437 120.570 0.021 0.000 2.297 133 I HA 0.520 4.690 4.170 0.000 0.000 0.291 133 I C 0.548 176.719 176.117 0.090 0.000 1.033 133 I CA -0.821 60.518 61.300 0.064 0.000 1.253 133 I CB 1.472 39.507 38.000 0.058 0.000 1.396 133 I HN 0.376 nan 8.210 nan 0.000 0.476 134 A N 7.084 129.975 122.820 0.118 0.000 2.346 134 A HA 0.627 4.947 4.320 0.000 0.000 0.252 134 A C -0.796 176.838 177.584 0.084 0.000 1.089 134 A CA 0.170 52.287 52.037 0.132 0.000 0.797 134 A CB 0.306 19.478 19.000 0.287 0.000 1.047 134 A HN 0.722 nan 8.150 nan 0.000 0.494 135 Y N -2.620 117.702 120.300 0.038 0.000 2.592 135 Y HA 0.725 5.275 4.550 0.000 0.000 0.334 135 Y C -0.037 175.779 175.900 -0.139 0.000 1.136 135 Y CA -0.566 57.335 58.100 -0.331 0.000 1.042 135 Y CB 0.649 38.966 38.460 -0.238 0.000 1.325 135 Y HN 1.189 nan 8.280 nan 0.000 0.457 136 G N -0.052 108.723 108.800 -0.042 0.000 2.619 136 G HA2 0.649 4.609 3.960 0.000 0.000 0.305 136 G HA3 0.649 4.609 3.960 0.000 0.000 0.305 136 G C -1.345 173.711 174.900 0.261 0.000 1.330 136 G CA -0.386 44.729 45.100 0.024 0.000 0.789 136 G HN 1.246 nan 8.290 nan 0.000 0.487 137 T N -2.568 112.257 114.554 0.452 0.000 2.838 137 T HA 0.649 4.999 4.350 0.000 0.000 0.292 137 T C -0.698 174.398 174.700 0.660 0.000 1.113 137 T CA -0.669 61.688 62.100 0.427 0.000 1.008 137 T CB 1.591 70.706 68.868 0.411 0.000 1.259 137 T HN 0.988 nan 8.240 nan 0.000 0.520 138 L N 2.882 124.413 121.223 0.513 0.000 2.499 138 L HA 0.318 4.658 4.340 0.000 0.000 0.273 138 L C -0.096 176.994 176.870 0.367 0.000 1.195 138 L CA 0.225 55.341 54.840 0.460 0.000 0.882 138 L CB -0.211 42.054 42.059 0.343 0.000 1.133 138 L HN 0.877 nan 8.230 nan 0.000 0.483 139 D N 2.202 122.789 120.400 0.312 0.000 2.354 139 D HA 0.232 4.872 4.640 0.000 0.000 0.247 139 D C 0.601 176.988 176.300 0.145 0.000 1.138 139 D CA 0.185 54.278 54.000 0.155 0.000 0.958 139 D CB 1.019 41.871 40.800 0.087 0.000 1.144 139 D HN 0.664 nan 8.370 nan 0.000 0.458 140 S N -1.198 114.553 115.700 0.085 0.000 3.476 140 S HA -0.101 4.369 4.470 0.000 0.000 0.309 140 S C 0.308 175.018 174.600 0.184 0.000 1.222 140 S CA 0.968 59.239 58.200 0.118 0.000 0.922 140 S CB -1.735 61.542 63.200 0.128 0.000 1.023 140 S HN 1.126 nan 8.310 nan 0.000 0.591 141 G N -0.175 108.721 108.800 0.160 0.000 2.630 141 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 141 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 141 G C 0.697 175.653 174.900 0.093 0.000 1.285 141 G CA 0.260 45.442 45.100 0.137 0.000 0.958 141 G HN 0.910 nan 8.290 nan 0.000 0.479 142 S N -0.766 114.961 115.700 0.046 0.000 2.419 142 S HA -0.126 4.344 4.470 0.000 0.000 0.233 142 S C 2.030 176.660 174.600 0.050 0.000 1.016 142 S CA 2.051 60.275 58.200 0.040 0.000 0.974 142 S CB -0.456 62.739 63.200 -0.008 0.000 0.786 142 S HN 0.468 nan 8.310 nan 0.000 0.492 143 T N 2.371 116.955 114.554 0.050 0.000 2.643 143 T HA -0.054 4.296 4.350 0.000 0.000 0.264 143 T C 1.760 176.671 174.700 0.352 0.000 1.045 143 T CA 1.579 63.758 62.100 0.131 0.000 1.155 143 T CB -0.361 68.572 68.868 0.108 0.000 0.863 143 T HN 0.517 nan 8.240 nan 0.000 0.420 144 K N 0.623 121.209 120.400 0.309 0.000 2.044 144 K HA -0.198 4.122 4.320 0.000 0.000 0.210 144 K C 2.231 178.867 176.600 0.060 0.000 1.049 144 K CA 1.465 57.940 56.287 0.313 0.000 0.927 144 K CB -0.001 32.597 32.500 0.165 0.000 0.713 144 K HN 0.169 nan 8.250 nan 0.000 0.443 145 E N 0.185 120.386 120.200 0.002 0.000 2.110 145 E HA -0.193 4.157 4.350 0.000 0.000 0.193 145 E C 1.718 178.237 176.600 -0.135 0.000 0.988 145 E CA 0.899 57.231 56.400 -0.114 0.000 0.804 145 E CB -0.505 29.176 29.700 -0.031 0.000 0.745 145 E HN 0.387 nan 8.360 nan 0.000 0.458 146 F N 0.612 120.445 119.950 -0.195 0.000 2.120 146 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 146 F C 1.916 177.478 175.800 -0.398 0.000 1.095 146 F CA 1.435 59.236 58.000 -0.332 0.000 1.249 146 F CB -0.261 38.445 39.000 -0.491 0.000 0.995 146 F HN -0.081 nan 8.300 nan 0.000 0.480 147 F N 0.222 120.096 119.950 -0.128 0.000 2.187 147 F HA 0.047 4.575 4.527 0.000 0.000 0.295 147 F C 2.678 178.109 175.800 -0.614 0.000 1.091 147 F CA 1.413 59.326 58.000 -0.145 0.000 1.308 147 F CB -0.905 38.288 39.000 0.320 0.000 1.030 147 F HN -0.185 nan 8.300 nan 0.000 0.487 148 R N 0.906 120.767 120.500 -1.065 0.000 2.127 148 R HA -0.197 4.143 4.340 0.000 0.000 0.238 148 R C 2.365 178.162 176.300 -0.838 0.000 1.134 148 R CA 1.835 56.808 56.100 -1.878 0.000 0.975 148 R CB -0.136 29.344 30.300 -1.366 0.000 0.865 148 R HN 0.279 nan 8.270 nan 0.000 0.447 149 R N 0.150 120.330 120.500 -0.533 0.000 2.254 149 R HA 0.109 4.449 4.340 0.000 0.000 0.193 149 R C 1.020 177.141 176.300 -0.300 0.000 0.929 149 R CA 0.613 56.511 56.100 -0.336 0.000 1.038 149 R CB -0.445 29.698 30.300 -0.262 0.000 1.009 149 R HN 0.255 nan 8.270 nan 0.000 0.512 150 S N 0.886 116.342 115.700 -0.407 0.000 2.525 150 S HA 0.138 4.608 4.470 0.000 0.000 0.285 150 S C 0.473 174.991 174.600 -0.138 0.000 1.283 150 S CA -0.188 57.794 58.200 -0.364 0.000 1.072 150 S CB 0.853 63.721 63.200 -0.553 0.000 0.867 150 S HN 0.438 nan 8.310 nan 0.000 0.492 151 K N 3.306 123.643 120.400 -0.104 0.000 2.418 151 K HA 0.215 4.535 4.320 0.000 0.000 0.195 151 K C 0.259 176.831 176.600 -0.047 0.000 1.035 151 K CA 0.137 56.395 56.287 -0.049 0.000 1.003 151 K CB -0.114 32.359 32.500 -0.045 0.000 0.793 151 K HN 0.614 nan 8.250 nan 0.000 0.494 152 I N 1.782 122.309 120.570 -0.071 0.000 2.752 152 I HA -0.090 4.080 4.170 0.000 0.000 0.286 152 I C 1.801 177.815 176.117 -0.171 0.000 1.180 152 I CA -0.151 61.055 61.300 -0.157 0.000 1.404 152 I CB -0.627 37.205 38.000 -0.281 0.000 1.389 152 I HN 0.373 nan 8.210 nan 0.000 0.549 153 A N 5.659 128.397 122.820 -0.137 0.000 1.954 153 A HA -0.184 4.136 4.320 0.000 0.000 0.222 153 A C 2.221 179.771 177.584 -0.056 0.000 1.199 153 A CA 2.504 54.498 52.037 -0.071 0.000 0.657 153 A CB -0.627 nan 19.000 nan 0.000 0.823 153 A HN 0.738 nan 8.150 nan 0.000 0.463 154 V N -1.446 118.354 119.914 -0.190 0.000 2.591 154 V HA -0.118 4.002 4.120 0.000 0.000 0.249 154 V C 2.225 178.401 176.094 0.137 0.000 1.053 154 V CA 1.615 63.855 62.300 -0.100 0.000 1.068 154 V CB -0.809 30.887 31.823 -0.212 0.000 0.689 154 V HN 0.552 nan 8.190 nan 0.000 0.462 155 F N 0.426 120.509 119.950 0.223 0.000 2.187 155 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 155 F C 2.366 178.410 175.800 0.407 0.000 1.091 155 F CA 1.007 59.246 58.000 0.398 0.000 1.308 155 F CB -1.109 37.983 39.000 0.154 0.000 1.030 155 F HN 0.248 nan 8.300 nan 0.000 0.487 156 D N 0.880 121.502 120.400 0.371 0.000 2.263 156 D HA -0.197 4.443 4.640 0.000 0.000 0.208 156 D C 2.009 178.549 176.300 0.400 0.000 0.971 156 D CA 1.068 55.267 54.000 0.331 0.000 0.867 156 D CB 0.029 40.928 40.800 0.165 0.000 0.929 156 D HN 0.367 nan 8.370 nan 0.000 0.492 157 K N -0.215 120.384 120.400 0.332 0.000 2.044 157 K HA -0.018 4.302 4.320 0.000 0.000 0.204 157 K C 2.484 179.306 176.600 0.371 0.000 1.045 157 K CA 0.231 56.686 56.287 0.280 0.000 0.951 157 K CB -0.111 32.502 32.500 0.188 0.000 0.738 157 K HN 0.010 nan 8.250 nan 0.000 0.443 158 M N 0.273 120.148 119.600 0.457 0.000 2.192 158 M HA -0.252 4.228 4.480 0.000 0.000 0.256 158 M C 1.970 178.602 176.300 0.554 0.000 1.076 158 M CA 1.744 57.391 55.300 0.578 0.000 1.075 158 M CB -0.351 32.585 32.600 0.559 0.000 1.368 158 M HN 0.480 nan 8.290 nan 0.000 0.406 159 W N 0.573 122.092 121.300 0.365 0.000 2.443 159 W HA -0.141 4.519 4.660 0.001 0.000 0.296 159 W C 1.766 178.407 176.519 0.203 0.000 1.202 159 W CA 1.571 59.093 57.345 0.295 0.000 1.312 159 W CB -0.337 29.311 29.460 0.313 0.000 1.120 159 W HN 0.125 nan 8.180 nan 0.000 0.536 160 T N 0.802 115.433 114.554 0.130 0.000 2.699 160 T HA -0.343 4.007 4.350 0.000 0.000 0.268 160 T C 1.348 175.976 174.700 -0.120 0.000 1.036 160 T CA 2.246 64.323 62.100 -0.037 0.000 1.147 160 T CB -1.016 67.915 68.868 0.106 0.000 0.862 160 T HN 0.378 nan 8.240 nan 0.000 0.446 161 Y N 1.520 121.758 120.300 -0.103 0.000 2.133 161 Y HA -0.059 4.490 4.550 -0.000 0.000 0.287 161 Y C 2.339 178.044 175.900 -0.326 0.000 1.134 161 Y CA 1.246 59.240 58.100 -0.177 0.000 1.133 161 Y CB -0.538 37.840 38.460 -0.136 0.000 0.987 161 Y HN 0.096 nan 8.280 nan 0.000 0.502 162 M N 0.755 119.941 119.600 -0.690 0.000 2.149 162 M HA -0.210 4.270 4.480 0.000 0.000 0.261 162 M C 2.283 178.111 176.300 -0.786 0.000 1.064 162 M CA 2.286 57.022 55.300 -0.940 0.000 1.102 162 M CB -0.403 31.940 32.600 -0.429 0.000 1.369 162 M HN 0.391 nan 8.290 nan 0.000 0.408 163 R N -0.662 119.351 120.500 -0.813 0.000 2.235 163 R HA 0.012 4.352 4.340 0.000 0.000 0.213 163 R C 1.241 177.321 176.300 -0.367 0.000 1.059 163 R CA 1.559 57.248 56.100 -0.684 0.000 0.997 163 R CB -0.330 29.265 30.300 -1.176 0.000 0.884 163 R HN 0.166 nan 8.270 nan 0.000 0.462 164 S N 0.444 115.901 115.700 -0.405 0.000 2.505 164 S HA 0.307 4.777 4.470 0.000 0.000 0.216 164 S C 0.686 175.106 174.600 -0.299 0.000 1.018 164 S CA -0.063 57.977 58.200 -0.268 0.000 0.911 164 S CB 0.828 63.908 63.200 -0.198 0.000 0.818 164 S HN 0.495 nan 8.310 nan 0.000 0.497 165 A N 2.638 125.147 122.820 -0.518 0.000 2.565 165 A HA 0.302 4.622 4.320 0.000 0.000 0.237 165 A C 0.225 177.620 177.584 -0.315 0.000 1.053 165 A CA 0.526 52.223 52.037 -0.566 0.000 0.755 165 A CB 0.117 18.496 19.000 -1.034 0.000 0.980 165 A HN 0.288 nan 8.150 nan 0.000 0.506 166 E N 2.579 122.655 120.200 -0.207 0.000 2.343 166 E HA 0.328 4.678 4.350 0.000 0.000 0.286 166 E C -2.566 173.984 176.600 -0.083 0.000 0.915 166 E CA -1.177 55.151 56.400 -0.120 0.000 0.784 166 E CB 1.096 30.744 29.700 -0.087 0.000 1.251 166 E HN 0.759 nan 8.360 nan 0.000 0.407 167 P HA 0.047 nan 4.420 nan 0.000 0.271 167 P C 0.162 177.393 177.300 -0.115 0.000 1.244 167 P CA -0.394 62.660 63.100 -0.077 0.000 0.793 167 P CB 0.549 32.209 31.700 -0.067 0.000 0.984 168 S N -0.414 115.235 115.700 -0.085 0.000 2.593 168 S HA -0.006 4.464 4.470 0.000 0.000 0.300 168 S C 1.198 175.691 174.600 -0.178 0.000 1.267 168 S CA -0.233 57.912 58.200 -0.091 0.000 1.065 168 S CB -0.223 63.013 63.200 0.060 0.000 0.807 168 S HN 0.335 nan 8.310 nan 0.000 0.499 169 V N 3.415 123.081 119.914 -0.413 0.000 3.623 169 V HA 0.378 4.498 4.120 0.000 0.000 0.271 169 V C 0.244 176.209 176.094 -0.215 0.000 1.248 169 V CA -0.060 62.065 62.300 -0.291 0.000 1.156 169 V CB -1.235 30.307 31.823 -0.470 0.000 0.870 169 V HN 0.633 nan 8.190 nan 0.000 0.453 170 F N 1.993 122.002 119.950 0.098 0.000 2.396 170 F HA 0.643 5.170 4.527 0.000 0.000 0.343 170 F C 0.383 176.258 175.800 0.124 0.000 1.104 170 F CA -0.860 57.237 58.000 0.161 0.000 1.161 170 F CB 1.331 40.410 39.000 0.132 0.000 1.146 170 F HN 0.037 nan 8.300 nan 0.000 0.522 171 V N 0.123 120.250 119.914 0.354 0.000 2.881 171 V HA 0.824 4.944 4.120 0.000 0.000 0.316 171 V C 0.647 176.864 176.094 0.205 0.000 1.070 171 V CA -0.719 61.688 62.300 0.180 0.000 0.976 171 V CB 1.168 33.028 31.823 0.061 0.000 1.038 171 V HN 0.809 nan 8.190 nan 0.000 0.446 172 R N 0.894 121.471 120.500 0.129 0.000 2.161 172 R HA 0.349 4.689 4.340 0.000 0.000 0.213 172 R C 1.152 177.544 176.300 0.154 0.000 1.055 172 R CA 1.446 57.624 56.100 0.130 0.000 0.996 172 R CB -1.026 29.324 30.300 0.083 0.000 0.901 172 R HN 1.315 nan 8.270 nan 0.000 0.456 173 T N -5.727 108.910 114.554 0.138 0.000 2.900 173 T HA 0.326 4.676 4.350 0.000 0.000 0.303 173 T C 0.791 175.586 174.700 0.158 0.000 1.142 173 T CA 0.186 62.382 62.100 0.159 0.000 1.007 173 T CB 1.745 70.675 68.868 0.103 0.000 1.156 173 T HN -0.001 nan 8.240 nan 0.000 0.490 174 T N 1.439 116.139 114.554 0.242 0.000 2.737 174 T HA -0.090 4.260 4.350 0.000 0.000 0.269 174 T C 2.321 177.072 174.700 0.086 0.000 1.040 174 T CA 1.864 64.131 62.100 0.278 0.000 1.142 174 T CB -0.741 68.334 68.868 0.344 0.000 0.861 174 T HN 0.870 nan 8.240 nan 0.000 0.456 175 A N 1.125 123.995 122.820 0.083 0.000 1.933 175 A HA -0.115 4.205 4.320 0.000 0.000 0.218 175 A C 2.210 179.772 177.584 -0.036 0.000 1.175 175 A CA 1.788 53.849 52.037 0.040 0.000 0.628 175 A CB -0.498 18.535 19.000 0.055 0.000 0.814 175 A HN 0.629 nan 8.150 nan 0.000 0.444 176 E N -0.429 119.737 120.200 -0.057 0.000 2.107 176 E HA -0.070 4.280 4.350 0.000 0.000 0.191 176 E C 2.063 178.518 176.600 -0.241 0.000 0.982 176 E CA 0.898 57.235 56.400 -0.105 0.000 0.809 176 E CB -0.403 29.262 29.700 -0.058 0.000 0.756 176 E HN 0.485 nan 8.360 nan 0.000 0.459 177 G N 0.857 109.383 108.800 -0.458 0.000 2.433 177 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 177 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 177 G C 1.657 176.248 174.900 -0.516 0.000 1.186 177 G CA 1.032 45.535 45.100 -0.994 0.000 0.779 177 G HN 0.224 nan 8.290 nan 0.000 0.543 178 V N 1.737 121.459 119.914 -0.319 0.000 2.261 178 V HA -0.164 3.956 4.120 0.000 0.000 0.246 178 V C 3.382 179.470 176.094 -0.010 0.000 1.047 178 V CA 2.176 64.459 62.300 -0.029 0.000 1.015 178 V CB -1.093 30.764 31.823 0.057 0.000 0.642 178 V HN 0.499 nan 8.190 nan 0.000 0.446 179 A N -0.004 122.791 122.820 -0.042 0.000 1.903 179 A HA -0.359 3.961 4.320 0.000 0.000 0.219 179 A C 2.382 179.937 177.584 -0.049 0.000 1.191 179 A CA 2.658 54.675 52.037 -0.035 0.000 0.638 179 A CB -0.705 18.266 19.000 -0.048 0.000 0.823 179 A HN 0.516 nan 8.150 nan 0.000 0.451 180 R N -0.704 119.725 120.500 -0.119 0.000 2.091 180 R HA -0.102 4.238 4.340 0.000 0.000 0.238 180 R C 1.969 178.281 176.300 0.019 0.000 1.136 180 R CA 1.742 57.724 56.100 -0.196 0.000 0.959 180 R CB -0.440 29.521 30.300 -0.566 0.000 0.856 180 R HN 0.331 nan 8.270 nan 0.000 0.437 181 V N 0.850 120.889 119.914 0.208 0.000 2.295 181 V HA -0.251 3.869 4.120 0.000 0.000 0.246 181 V C 2.366 178.547 176.094 0.146 0.000 1.049 181 V CA 2.110 64.584 62.300 0.290 0.000 1.024 181 V CB -0.493 31.481 31.823 0.251 0.000 0.648 181 V HN 0.392 nan 8.190 nan 0.000 0.447 182 R N 0.181 120.734 120.500 0.089 0.000 2.096 182 R HA -0.135 4.205 4.340 0.000 0.000 0.235 182 R C 2.224 178.550 176.300 0.043 0.000 1.127 182 R CA 1.354 57.489 56.100 0.058 0.000 0.968 182 R CB -0.280 30.044 30.300 0.040 0.000 0.861 182 R HN 0.477 nan 8.270 nan 0.000 0.440 183 K N 0.218 120.634 120.400 0.026 0.000 2.459 183 K HA 0.009 4.329 4.320 0.000 0.000 0.193 183 K C 1.647 178.259 176.600 0.020 0.000 1.030 183 K CA 1.011 57.303 56.287 0.009 0.000 1.026 183 K CB 0.393 32.882 32.500 -0.020 0.000 0.809 183 K HN 0.125 nan 8.250 nan 0.000 0.504 184 S N 0.594 116.325 115.700 0.051 0.000 2.575 184 S HA 0.081 4.551 4.470 0.000 0.000 0.215 184 S C 0.264 174.908 174.600 0.072 0.000 0.966 184 S CA -0.333 57.910 58.200 0.072 0.000 0.911 184 S CB -0.162 63.135 63.200 0.162 0.000 0.780 184 S HN 0.180 nan 8.310 nan 0.000 0.514 185 K N 0.515 120.950 120.400 0.058 0.000 3.069 185 K HA -0.191 4.129 4.320 0.000 0.000 0.267 185 K C 0.895 177.529 176.600 0.057 0.000 1.082 185 K CA 0.363 56.680 56.287 0.049 0.000 0.782 185 K CB -2.296 30.226 32.500 0.037 0.000 1.230 185 K HN 1.021 nan 8.250 nan 0.000 0.488 186 G N -0.026 108.820 108.800 0.077 0.000 2.176 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 186 G C 0.604 175.556 174.900 0.086 0.000 0.979 186 G CA 0.505 45.650 45.100 0.076 0.000 0.641 186 G HN 0.197 nan 8.290 nan 0.000 0.530 187 K N -0.740 119.724 120.400 0.106 0.000 2.444 187 K HA 0.243 4.563 4.320 0.000 0.000 0.193 187 K C -0.028 176.690 176.600 0.196 0.000 1.024 187 K CA 0.013 56.369 56.287 0.115 0.000 1.077 187 K CB 0.162 32.717 32.500 0.092 0.000 0.833 187 K HN 0.596 nan 8.250 nan 0.000 0.517 188 Y N 0.119 120.460 120.300 0.068 0.000 2.386 188 Y HA 0.469 5.019 4.550 -0.000 0.000 0.334 188 Y C -1.405 174.575 175.900 0.133 0.000 1.002 188 Y CA -1.364 56.794 58.100 0.097 0.000 1.068 188 Y CB 1.487 39.986 38.460 0.065 0.000 1.203 188 Y HN -0.046 nan 8.280 nan 0.000 0.443 189 A N 5.342 127.929 122.820 -0.389 0.000 2.330 189 A HA 0.570 4.890 4.320 0.000 0.000 0.327 189 A C -2.298 175.039 177.584 -0.411 0.000 1.155 189 A CA -0.540 51.358 52.037 -0.231 0.000 0.803 189 A CB 0.546 19.483 19.000 -0.104 0.000 1.208 189 A HN 0.683 nan 8.150 nan 0.000 0.477 190 Y N 2.888 123.040 120.300 -0.248 0.000 2.331 190 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 190 Y C -0.740 175.155 175.900 -0.008 0.000 0.976 190 Y CA -1.255 56.783 58.100 -0.104 0.000 1.137 190 Y CB 1.002 39.546 38.460 0.140 0.000 1.172 190 Y HN 0.556 nan 8.280 nan 0.000 0.478 191 L N 8.381 129.407 121.223 -0.329 0.000 2.281 191 L HA 0.546 4.886 4.340 0.000 0.000 0.285 191 L C -0.346 176.208 176.870 -0.527 0.000 1.074 191 L CA -0.354 54.322 54.840 -0.273 0.000 0.817 191 L CB 0.409 42.416 42.059 -0.086 0.000 1.168 191 L HN 0.702 nan 8.230 nan 0.000 0.434 192 L N -0.048 120.963 121.223 -0.352 0.000 2.801 192 L HA 0.592 4.932 4.340 0.000 0.000 0.264 192 L C -1.034 175.762 176.870 -0.122 0.000 1.086 192 L CA -1.111 53.547 54.840 -0.304 0.000 0.920 192 L CB 1.897 43.740 42.059 -0.359 0.000 1.529 192 L HN 0.345 nan 8.230 nan 0.000 0.399 193 E N 0.778 120.950 120.200 -0.048 0.000 2.344 193 E HA 0.110 4.460 4.350 0.000 0.000 0.270 193 E C 0.924 177.557 176.600 0.054 0.000 1.021 193 E CA 0.459 56.845 56.400 -0.023 0.000 0.887 193 E CB 1.417 31.142 29.700 0.041 0.000 0.997 193 E HN 0.727 nan 8.360 nan 0.000 0.429 194 S N 1.978 117.672 115.700 -0.011 0.000 2.392 194 S HA -0.294 4.176 4.470 0.000 0.000 0.232 194 S C 1.927 176.616 174.600 0.149 0.000 1.041 194 S CA 2.016 60.237 58.200 0.035 0.000 1.026 194 S CB -0.864 62.314 63.200 -0.038 0.000 0.845 194 S HN 0.720 nan 8.310 nan 0.000 0.465 195 T N 0.595 115.253 114.554 0.172 0.000 2.708 195 T HA -0.021 4.329 4.350 0.000 0.000 0.266 195 T C 1.875 176.995 174.700 0.701 0.000 1.037 195 T CA 1.534 63.857 62.100 0.371 0.000 1.146 195 T CB -0.637 68.481 68.868 0.417 0.000 0.865 195 T HN 0.381 nan 8.240 nan 0.000 0.435 196 M N 1.493 121.422 119.600 0.547 0.000 2.132 196 M HA -0.017 4.463 4.480 0.000 0.000 0.263 196 M C 2.603 179.140 176.300 0.394 0.000 1.065 196 M CA 1.383 56.969 55.300 0.477 0.000 1.122 196 M CB -0.547 32.293 32.600 0.400 0.000 1.365 196 M HN 0.200 nan 8.290 nan 0.000 0.411 197 N N 0.628 119.510 118.700 0.303 0.000 2.069 197 N HA -0.188 4.552 4.740 0.000 0.000 0.191 197 N C 1.439 177.098 175.510 0.249 0.000 1.031 197 N CA 1.706 54.898 53.050 0.236 0.000 0.852 197 N CB -0.071 38.509 38.487 0.154 0.000 1.018 197 N HN 0.413 nan 8.380 nan 0.000 0.423 198 E N -1.319 119.070 120.200 0.315 0.000 2.106 198 E HA -0.193 4.157 4.350 0.000 0.000 0.192 198 E C 1.652 178.487 176.600 0.391 0.000 0.984 198 E CA 0.748 57.367 56.400 0.365 0.000 0.806 198 E CB -0.199 29.759 29.700 0.430 0.000 0.750 198 E HN 0.448 nan 8.360 nan 0.000 0.458 199 Y N 1.246 121.708 120.300 0.270 0.000 2.145 199 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 199 Y C 1.896 177.783 175.900 -0.021 0.000 1.145 199 Y CA 1.326 59.361 58.100 -0.108 0.000 1.148 199 Y CB -0.041 38.167 38.460 -0.421 0.000 0.981 199 Y HN -0.022 nan 8.280 nan 0.000 0.507 200 I N 0.642 121.236 120.570 0.040 0.000 2.202 200 I HA -0.266 3.904 4.170 0.000 0.000 0.242 200 I C 2.392 178.484 176.117 -0.043 0.000 1.091 200 I CA 1.671 62.951 61.300 -0.033 0.000 1.368 200 I CB -1.508 36.566 38.000 0.124 0.000 1.058 200 I HN 0.365 nan 8.210 nan 0.000 0.410 201 E N 0.538 120.765 120.200 0.046 0.000 2.208 201 E HA -0.263 4.087 4.350 0.000 0.000 0.202 201 E C 1.559 178.168 176.600 0.014 0.000 1.014 201 E CA 1.281 57.715 56.400 0.056 0.000 0.819 201 E CB 0.199 29.965 29.700 0.111 0.000 0.735 201 E HN 0.438 nan 8.360 nan 0.000 0.469 202 Q N -0.153 119.620 119.800 -0.045 0.000 2.247 202 Q HA 0.097 4.437 4.340 0.000 0.000 0.204 202 Q C -0.294 175.601 176.000 -0.176 0.000 0.872 202 Q CA 0.190 55.955 55.803 -0.064 0.000 0.951 202 Q CB 0.762 29.493 28.738 -0.013 0.000 1.099 202 Q HN 0.036 nan 8.270 nan 0.000 0.501 203 R N 0.812 121.176 120.500 -0.227 0.000 2.589 203 R HA 0.383 4.723 4.340 0.000 0.000 0.293 203 R C 0.025 176.264 176.300 -0.101 0.000 0.963 203 R CA -0.601 55.364 56.100 -0.225 0.000 0.905 203 R CB 1.205 31.300 30.300 -0.342 0.000 1.144 203 R HN -0.052 nan 8.270 nan 0.000 0.459 204 K N 2.959 123.319 120.400 -0.068 0.000 2.469 204 K HA 0.019 4.339 4.320 0.000 0.000 0.274 204 K C -1.291 175.295 176.600 -0.023 0.000 0.983 204 K CA -0.823 55.446 56.287 -0.031 0.000 0.974 204 K CB 0.450 32.939 32.500 -0.019 0.000 0.913 204 K HN 0.327 nan 8.250 nan 0.000 0.493 205 P HA 0.026 nan 4.420 nan 0.000 0.249 205 P C -0.558 176.743 177.300 0.002 0.000 1.241 205 P CA 0.134 63.235 63.100 0.001 0.000 0.781 205 P CB -0.350 31.355 31.700 0.009 0.000 1.088 206 c N 0.883 119.481 118.600 -0.004 0.000 4.268 206 c HA -0.127 4.443 4.570 0.000 0.000 0.299 206 c C 1.179 175.279 174.090 0.017 0.000 1.429 206 c CA 0.882 57.213 56.329 0.003 0.000 2.018 206 c CB -3.214 39.298 42.510 0.002 0.000 1.277 206 c HN 0.494 nan 8.230 nan 0.000 0.767 207 D N -0.085 120.329 120.400 0.023 0.000 2.395 207 D HA 0.160 4.800 4.640 0.000 0.000 0.213 207 D C 0.583 176.909 176.300 0.043 0.000 1.110 207 D CA 0.859 54.877 54.000 0.031 0.000 0.835 207 D CB 0.034 40.852 40.800 0.030 0.000 0.965 207 D HN 0.720 nan 8.370 nan 0.000 0.505 208 T N -1.758 112.825 114.554 0.049 0.000 2.924 208 T HA 0.717 5.067 4.350 0.000 0.000 0.291 208 T C 0.016 174.753 174.700 0.063 0.000 1.045 208 T CA -0.979 61.161 62.100 0.067 0.000 1.015 208 T CB 2.265 71.186 68.868 0.089 0.000 1.103 208 T HN 0.234 nan 8.240 nan 0.000 0.496 209 M N -0.103 119.539 119.600 0.068 0.000 2.578 209 M HA 0.562 5.042 4.480 0.000 0.000 0.276 209 M C -1.236 175.106 176.300 0.069 0.000 1.245 209 M CA -1.120 54.219 55.300 0.066 0.000 0.871 209 M CB 2.382 35.013 32.600 0.050 0.000 1.722 209 M HN 0.638 nan 8.290 nan 0.000 0.473 210 K N 2.844 123.288 120.400 0.072 0.000 2.349 210 K HA 0.463 4.783 4.320 0.000 0.000 0.289 210 K C -1.023 175.600 176.600 0.038 0.000 1.064 210 K CA -0.313 56.010 56.287 0.060 0.000 0.947 210 K CB 0.539 33.081 32.500 0.071 0.000 1.007 210 K HN 0.692 nan 8.250 nan 0.000 0.478 211 V N 0.868 120.797 119.914 0.025 0.000 2.732 211 V HA 0.842 4.962 4.120 0.000 0.000 0.310 211 V C 0.404 176.502 176.094 0.006 0.000 1.053 211 V CA -0.002 62.306 62.300 0.014 0.000 0.957 211 V CB 0.802 32.629 31.823 0.007 0.000 1.018 211 V HN 1.064 nan 8.190 nan 0.000 0.452 212 G N 1.465 110.267 108.800 0.004 0.000 2.829 212 G HA2 0.317 4.277 3.960 0.000 0.000 0.628 212 G HA3 0.317 4.277 3.960 0.000 0.000 0.628 212 G C 0.159 175.059 174.900 -0.001 0.000 1.412 212 G CA -0.156 44.946 45.100 0.003 0.000 0.864 212 G HN 1.911 nan 8.290 nan 0.000 0.544 213 G N -0.399 108.400 108.800 -0.002 0.000 2.543 213 G HA2 0.544 4.504 3.960 0.000 0.000 0.290 213 G HA3 0.544 4.504 3.960 0.000 0.000 0.290 213 G C 0.134 175.017 174.900 -0.028 0.000 1.310 213 G CA -0.216 44.876 45.100 -0.015 0.000 1.025 213 G HN 0.876 nan 8.290 nan 0.000 0.502 214 N N -0.699 117.966 118.700 -0.058 0.000 2.525 214 N HA 0.127 4.867 4.740 0.000 0.000 0.271 214 N C 0.951 176.396 175.510 -0.109 0.000 1.194 214 N CA -0.578 52.406 53.050 -0.110 0.000 0.964 214 N CB 1.622 40.018 38.487 -0.152 0.000 1.126 214 N HN 0.114 nan 8.380 nan 0.000 0.452 215 L N 0.356 121.457 121.223 -0.202 0.000 2.478 215 L HA 0.044 4.385 4.340 0.000 0.000 0.223 215 L C 0.548 177.245 176.870 -0.290 0.000 1.140 215 L CA 1.062 55.781 54.840 -0.202 0.000 0.842 215 L CB -0.796 40.927 42.059 -0.559 0.000 0.953 215 L HN 0.668 nan 8.230 nan 0.000 0.452 216 D N -4.101 116.064 120.400 -0.391 0.000 2.779 216 D HA 0.327 4.967 4.640 0.000 0.000 0.331 216 D C -0.904 175.236 176.300 -0.267 0.000 1.331 216 D CA -0.682 53.132 54.000 -0.310 0.000 0.866 216 D CB 0.897 41.381 40.800 -0.526 0.000 1.409 216 D HN -0.263 nan 8.370 nan 0.000 0.486 217 S N -0.854 114.717 115.700 -0.215 0.000 2.647 217 S HA 0.682 5.152 4.470 0.000 0.000 0.300 217 S C -0.583 173.878 174.600 -0.232 0.000 1.129 217 S CA -0.950 57.123 58.200 -0.212 0.000 1.029 217 S CB 1.374 64.483 63.200 -0.152 0.000 1.007 217 S HN 0.590 nan 8.310 nan 0.000 0.484 218 K N 0.971 121.194 120.400 -0.295 0.000 2.305 218 K HA 0.875 5.196 4.320 0.000 0.000 0.268 218 K C -0.406 175.951 176.600 -0.404 0.000 1.034 218 K CA -1.354 54.744 56.287 -0.315 0.000 0.879 218 K CB 1.018 33.328 32.500 -0.317 0.000 1.506 218 K HN 0.594 nan 8.250 nan 0.000 0.425 219 G N -0.108 108.424 108.800 -0.446 0.000 2.672 219 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 219 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 219 G C -1.878 172.676 174.900 -0.576 0.000 1.375 219 G CA -0.553 44.221 45.100 -0.544 0.000 0.890 219 G HN 0.285 nan 8.290 nan 0.000 0.476 220 Y N 0.079 119.994 120.300 -0.641 0.000 2.313 220 Y HA 0.612 5.162 4.550 -0.000 0.000 0.332 220 Y C 0.966 176.403 175.900 -0.772 0.000 1.071 220 Y CA -0.861 56.786 58.100 -0.755 0.000 1.169 220 Y CB 1.762 39.550 38.460 -1.119 0.000 1.192 220 Y HN 0.647 nan 8.280 nan 0.000 0.487 221 G N 2.816 111.589 108.800 -0.045 0.000 2.473 221 G HA2 0.604 4.564 3.960 0.000 0.000 0.321 221 G HA3 0.604 4.564 3.960 0.000 0.000 0.321 221 G C -0.944 174.352 174.900 0.659 0.000 1.200 221 G CA -0.975 44.301 45.100 0.293 0.000 0.963 221 G HN 0.575 nan 8.290 nan 0.000 0.483 222 I N 1.529 122.451 120.570 0.587 0.000 2.452 222 I HA 0.316 4.486 4.170 0.000 0.000 0.287 222 I C 0.833 177.069 176.117 0.199 0.000 1.079 222 I CA -0.251 61.264 61.300 0.358 0.000 1.387 222 I CB 1.179 39.307 38.000 0.213 0.000 1.404 222 I HN 0.455 nan 8.210 nan 0.000 0.522 223 A N 5.573 128.407 122.820 0.024 0.000 2.301 223 A HA 0.733 5.053 4.320 0.000 0.000 0.312 223 A C 0.134 177.580 177.584 -0.231 0.000 1.182 223 A CA -0.348 51.488 52.037 -0.335 0.000 0.826 223 A CB 0.750 19.385 19.000 -0.608 0.000 1.134 223 A HN 0.757 nan 8.150 nan 0.000 0.501 224 T N 0.129 114.528 114.554 -0.259 0.000 2.916 224 T HA 0.753 5.103 4.350 0.000 0.000 0.292 224 T C -3.156 171.399 174.700 -0.242 0.000 1.055 224 T CA -2.198 59.780 62.100 -0.203 0.000 1.009 224 T CB 1.544 70.325 68.868 -0.145 0.000 1.118 224 T HN 0.314 nan 8.240 nan 0.000 0.497 225 P HA 0.270 nan 4.420 nan 0.000 0.269 225 P C -0.413 176.776 177.300 -0.185 0.000 1.215 225 P CA -0.535 62.437 63.100 -0.214 0.000 0.780 225 P CB 0.319 31.918 31.700 -0.169 0.000 0.898 226 K N 1.890 122.176 120.400 -0.190 0.000 2.504 226 K HA 0.177 4.497 4.320 0.000 0.000 0.278 226 K C 1.391 177.928 176.600 -0.104 0.000 1.025 226 K CA 1.728 57.929 56.287 -0.144 0.000 1.093 226 K CB -1.235 31.186 32.500 -0.132 0.000 0.873 226 K HN 0.734 nan 8.250 nan 0.000 0.483 227 G N 2.365 111.115 108.800 -0.083 0.000 2.166 227 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 227 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 227 G C 0.218 175.080 174.900 -0.063 0.000 0.986 227 G CA 0.633 45.697 45.100 -0.061 0.000 0.683 227 G HN 0.790 nan 8.290 nan 0.000 0.527 228 S N 0.066 115.717 115.700 -0.082 0.000 2.558 228 S HA 0.406 4.876 4.470 0.000 0.000 0.288 228 S C 2.008 176.569 174.600 -0.065 0.000 1.318 228 S CA 0.869 59.019 58.200 -0.084 0.000 1.056 228 S CB 0.669 63.803 63.200 -0.110 0.000 0.853 228 S HN 1.355 nan 8.310 nan 0.000 0.505 229 S N 5.203 120.867 115.700 -0.059 0.000 2.428 229 S HA -0.045 4.425 4.470 0.000 0.000 0.230 229 S C 1.892 176.470 174.600 -0.037 0.000 1.014 229 S CA 0.561 58.738 58.200 -0.039 0.000 0.957 229 S CB -0.575 62.605 63.200 -0.033 0.000 0.784 229 S HN 0.724 nan 8.310 nan 0.000 0.499 230 L N 1.675 122.858 121.223 -0.068 0.000 2.081 230 L HA -0.108 4.232 4.340 0.000 0.000 0.212 230 L C 2.875 179.732 176.870 -0.022 0.000 1.080 230 L CA 1.279 56.078 54.840 -0.068 0.000 0.754 230 L CB -1.415 40.544 42.059 -0.167 0.000 0.893 230 L HN 0.546 nan 8.230 nan 0.000 0.433 231 G N 0.237 109.016 108.800 -0.035 0.000 2.599 231 G HA2 -0.447 3.513 3.960 0.000 0.000 0.219 231 G HA3 -0.447 3.513 3.960 0.000 0.000 0.219 231 G C 1.305 176.214 174.900 0.016 0.000 1.193 231 G CA 1.421 46.512 45.100 -0.015 0.000 0.778 231 G HN 0.412 nan 8.290 nan 0.000 0.589 232 N N 1.372 120.080 118.700 0.013 0.000 2.043 232 N HA -0.051 4.689 4.740 0.000 0.000 0.193 232 N C 2.450 177.985 175.510 0.042 0.000 1.037 232 N CA 2.169 55.234 53.050 0.025 0.000 0.851 232 N CB -0.668 37.830 38.487 0.019 0.000 1.027 232 N HN 0.318 nan 8.380 nan 0.000 0.422 233 A N 0.176 123.028 122.820 0.053 0.000 1.865 233 A HA -0.123 4.197 4.320 0.000 0.000 0.217 233 A C 2.552 180.192 177.584 0.094 0.000 1.191 233 A CA 2.029 54.115 52.037 0.082 0.000 0.623 233 A CB -1.153 17.916 19.000 0.115 0.000 0.826 233 A HN 0.194 nan 8.150 nan 0.000 0.444 234 V N 0.824 120.800 119.914 0.102 0.000 2.343 234 V HA -0.260 3.860 4.120 0.000 0.000 0.247 234 V C 2.495 178.637 176.094 0.081 0.000 1.051 234 V CA 2.347 64.712 62.300 0.108 0.000 1.036 234 V CB -1.053 30.828 31.823 0.098 0.000 0.654 234 V HN 0.712 nan 8.190 nan 0.000 0.451 235 N N 0.241 118.984 118.700 0.070 0.000 2.084 235 N HA -0.120 4.620 4.740 0.000 0.000 0.190 235 N C 1.696 177.236 175.510 0.050 0.000 1.030 235 N CA 1.630 54.721 53.050 0.068 0.000 0.849 235 N CB -0.328 38.193 38.487 0.057 0.000 1.012 235 N HN 0.421 nan 8.380 nan 0.000 0.423 236 L N -0.070 121.178 121.223 0.042 0.000 2.083 236 L HA -0.115 4.225 4.340 0.000 0.000 0.209 236 L C 2.392 179.265 176.870 0.005 0.000 1.083 236 L CA 1.175 56.031 54.840 0.027 0.000 0.752 236 L CB -0.694 41.386 42.059 0.035 0.000 0.899 236 L HN 0.190 nan 8.230 nan 0.000 0.433 237 A N 0.074 122.902 122.820 0.013 0.000 1.851 237 A HA -0.191 4.129 4.320 0.000 0.000 0.216 237 A C 2.344 179.876 177.584 -0.086 0.000 1.195 237 A CA 2.051 54.060 52.037 -0.046 0.000 0.622 237 A CB -1.001 18.011 19.000 0.020 0.000 0.831 237 A HN 0.170 nan 8.150 nan 0.000 0.444 238 V N 0.209 120.121 119.914 -0.003 0.000 2.278 238 V HA -0.324 3.796 4.120 0.000 0.000 0.251 238 V C 2.614 178.719 176.094 0.018 0.000 1.062 238 V CA 2.249 64.572 62.300 0.038 0.000 1.038 238 V CB -0.826 31.073 31.823 0.127 0.000 0.646 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.671 120.559 121.223 0.011 0.000 2.017 239 L HA -0.214 4.126 4.340 0.000 0.000 0.208 239 L C 2.574 179.425 176.870 -0.031 0.000 1.073 239 L CA 1.946 56.788 54.840 0.003 0.000 0.745 239 L CB -0.622 41.443 42.059 0.009 0.000 0.894 239 L HN 0.288 nan 8.230 nan 0.000 0.432 240 K N 0.318 120.674 120.400 -0.073 0.000 2.001 240 K HA -0.230 4.090 4.320 0.000 0.000 0.214 240 K C 1.992 178.497 176.600 -0.157 0.000 1.050 240 K CA 1.564 57.775 56.287 -0.128 0.000 0.934 240 K CB -0.283 32.080 32.500 -0.228 0.000 0.718 240 K HN -0.035 nan 8.250 nan 0.000 0.443 241 L N 0.693 121.789 121.223 -0.211 0.000 2.042 241 L HA -0.177 4.163 4.340 0.000 0.000 0.210 241 L C 2.520 179.367 176.870 -0.038 0.000 1.076 241 L CA 1.963 56.712 54.840 -0.152 0.000 0.749 241 L CB -1.356 40.629 42.059 -0.122 0.000 0.893 241 L HN 0.309 nan 8.230 nan 0.000 0.432 242 S N -0.839 114.860 115.700 -0.001 0.000 2.348 242 S HA -0.212 4.259 4.470 0.000 0.000 0.221 242 S C 1.910 176.521 174.600 0.018 0.000 1.033 242 S CA 1.577 59.798 58.200 0.036 0.000 1.010 242 S CB -0.095 63.132 63.200 0.046 0.000 0.891 242 S HN 0.531 nan 8.310 nan 0.000 0.442 243 E N 0.348 120.549 120.200 0.000 0.000 2.204 243 E HA -0.069 4.281 4.350 0.000 0.000 0.194 243 E C 2.115 178.717 176.600 0.004 0.000 0.989 243 E CA 0.790 57.192 56.400 0.003 0.000 0.824 243 E CB -0.051 29.648 29.700 -0.002 0.000 0.756 243 E HN 0.620 nan 8.360 nan 0.000 0.477 244 Q N -0.657 119.140 119.800 -0.005 0.000 2.482 244 Q HA 0.021 4.361 4.340 0.000 0.000 0.209 244 Q C 1.036 177.048 176.000 0.020 0.000 0.961 244 Q CA 0.446 56.253 55.803 0.007 0.000 0.945 244 Q CB 0.503 29.240 28.738 -0.001 0.000 1.012 244 Q HN 0.421 nan 8.270 nan 0.000 0.515 245 G N 1.151 109.966 108.800 0.025 0.000 2.189 245 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 245 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 245 G C 0.631 175.563 174.900 0.053 0.000 0.975 245 G CA 0.564 45.689 45.100 0.041 0.000 0.644 245 G HN 0.418 nan 8.290 nan 0.000 0.537 246 L N 0.308 121.555 121.223 0.040 0.000 2.042 246 L HA 0.095 4.435 4.340 0.000 0.000 0.210 246 L C 2.776 179.689 176.870 0.070 0.000 1.076 246 L CA 2.584 57.448 54.840 0.040 0.000 0.749 246 L CB -0.307 41.756 42.059 0.007 0.000 0.893 246 L HN 0.414 nan 8.230 nan 0.000 0.432 247 L N -0.476 120.808 121.223 0.102 0.000 2.083 247 L HA -0.170 4.170 4.340 0.000 0.000 0.209 247 L C 2.724 179.761 176.870 0.279 0.000 1.083 247 L CA 1.533 56.505 54.840 0.219 0.000 0.752 247 L CB -1.703 40.515 42.059 0.264 0.000 0.899 247 L HN 0.521 nan 8.230 nan 0.000 0.433 248 D N 0.426 120.932 120.400 0.177 0.000 2.097 248 D HA -0.230 4.410 4.640 0.000 0.000 0.197 248 D C 2.192 178.602 176.300 0.183 0.000 0.984 248 D CA 1.484 55.580 54.000 0.160 0.000 0.826 248 D CB -0.304 40.556 40.800 0.100 0.000 0.973 248 D HN 0.315 nan 8.370 nan 0.000 0.460 249 K N -0.853 119.632 120.400 0.142 0.000 2.074 249 K HA -0.133 4.187 4.320 0.000 0.000 0.209 249 K C 2.160 178.863 176.600 0.171 0.000 1.048 249 K CA 1.192 57.553 56.287 0.123 0.000 0.926 249 K CB -0.184 32.363 32.500 0.079 0.000 0.713 249 K HN 0.242 nan 8.250 nan 0.000 0.444 250 L N 1.500 122.854 121.223 0.218 0.000 2.027 250 L HA -0.108 4.232 4.340 0.000 0.000 0.206 250 L C 2.371 179.645 176.870 0.672 0.000 1.074 250 L CA 1.776 56.811 54.840 0.324 0.000 0.745 250 L CB -0.799 41.246 42.059 -0.023 0.000 0.898 250 L HN 0.183 nan 8.230 nan 0.000 0.433 251 K N -0.671 120.140 120.400 0.686 0.000 2.057 251 K HA -0.178 4.142 4.320 0.000 0.000 0.207 251 K C 1.923 178.816 176.600 0.488 0.000 1.049 251 K CA 1.423 58.030 56.287 0.533 0.000 0.931 251 K CB 0.015 32.573 32.500 0.096 0.000 0.714 251 K HN 0.261 nan 8.250 nan 0.000 0.440 252 N N 1.210 120.137 118.700 0.378 0.000 2.084 252 N HA -0.202 4.538 4.740 0.000 0.000 0.190 252 N C 1.542 177.206 175.510 0.256 0.000 1.030 252 N CA 1.364 54.632 53.050 0.362 0.000 0.849 252 N CB -0.278 38.355 38.487 0.243 0.000 1.012 252 N HN 0.291 nan 8.380 nan 0.000 0.423 253 K N -0.314 120.172 120.400 0.143 0.000 2.074 253 K HA -0.159 4.161 4.320 0.000 0.000 0.209 253 K C 1.505 177.955 176.600 -0.251 0.000 1.048 253 K CA 1.448 57.652 56.287 -0.139 0.000 0.926 253 K CB -0.177 32.139 32.500 -0.307 0.000 0.713 253 K HN 0.248 nan 8.250 nan 0.000 0.444 254 W N -1.353 120.105 121.300 0.262 0.000 2.942 254 W HA 0.098 4.758 4.660 -0.000 0.000 0.263 254 W C 1.811 178.286 176.519 -0.074 0.000 1.296 254 W CA -0.731 56.676 57.345 0.103 0.000 1.504 254 W CB 0.217 29.740 29.460 0.104 0.000 1.096 254 W HN 0.183 nan 8.180 nan 0.000 0.639 255 W N -2.386 118.906 121.300 -0.013 0.000 2.850 255 W HA 0.009 4.669 4.660 -0.000 0.000 0.260 255 W C 1.250 177.513 176.519 -0.427 0.000 1.129 255 W CA 0.692 57.811 57.345 -0.376 0.000 1.587 255 W CB -0.504 28.269 29.460 -1.145 0.000 1.041 255 W HN -0.143 nan 8.180 nan 0.000 0.614 256 Y N 0.035 120.547 120.300 0.353 0.000 2.558 256 Y HA 0.055 4.605 4.550 -0.000 0.000 0.273 256 Y C 1.849 177.809 175.900 0.100 0.000 1.100 256 Y CA 0.126 58.344 58.100 0.198 0.000 1.276 256 Y CB -0.902 37.666 38.460 0.180 0.000 1.196 256 Y HN -0.240 nan 8.280 nan 0.000 0.527 257 D N 0.701 121.211 120.400 0.184 0.000 2.264 257 D HA -0.061 4.579 4.640 0.000 0.000 0.208 257 D C 1.937 178.252 176.300 0.025 0.000 0.966 257 D CA 1.608 55.652 54.000 0.073 0.000 0.864 257 D CB 0.011 40.810 40.800 -0.001 0.000 0.933 257 D HN 0.424 nan 8.370 nan 0.000 0.499 258 K N 0.811 121.222 120.400 0.018 0.000 2.372 258 K HA 0.360 4.680 4.320 0.000 0.000 0.200 258 K C 1.087 177.690 176.600 0.006 0.000 1.022 258 K CA 0.301 56.585 56.287 -0.004 0.000 1.125 258 K CB -0.366 nan 32.500 nan 0.000 0.855 258 K HN 0.185 nan 8.250 nan 0.000 0.524 259 G N 1.131 109.960 108.800 0.048 0.000 2.178 259 G HA2 0.132 4.092 3.960 0.000 0.000 0.244 259 G HA3 0.132 4.092 3.960 0.000 0.000 0.244 259 G C 0.176 175.084 174.900 0.013 0.000 1.213 259 G CA 0.031 45.160 45.100 0.048 0.000 0.912 259 G HN 0.632 nan 8.290 nan 0.000 0.474 260 E N 0.892 121.081 120.200 -0.019 0.000 2.624 260 E HA 0.196 4.546 4.350 0.000 0.000 0.210 260 E C 0.130 176.725 176.600 -0.009 0.000 0.997 260 E CA -0.376 56.013 56.400 -0.019 0.000 0.999 260 E CB 0.518 30.193 29.700 -0.042 0.000 1.040 260 E HN 0.414 nan 8.360 nan 0.000 0.469 261 c N 0.000 118.604 118.600 0.006 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.337 56.329 0.014 0.000 1.963 261 c CB 0.000 42.519 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568