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 3fuc_1_B DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPXXXXX XXXGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYESQ DATA SEQUENCE GKANHEEVLE AGKQAAQKLE QFVSLLMASI PV 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.883 175.510 -1.044 0.000 1.280 3 N CA 0.000 52.468 53.050 -0.970 0.000 0.885 3 N CB 0.000 38.361 38.487 -0.210 0.000 1.341 4 G N 1.135 108.808 108.800 -1.878 0.000 2.650 4 G HA2 0.003 3.958 3.960 -0.008 0.000 0.214 4 G HA3 0.003 3.958 3.960 -0.008 0.000 0.214 4 G C -0.196 174.290 174.900 -0.690 0.000 1.136 4 G CA 0.801 45.161 45.100 -1.232 0.000 0.789 4 G HN 0.452 nan 8.290 nan 0.000 0.536 5 Y N 1.321 121.438 120.300 -0.306 0.000 2.323 5 Y HA 0.450 4.996 4.550 -0.006 0.000 0.331 5 Y C 1.045 176.911 175.900 -0.057 0.000 1.092 5 Y CA -1.151 56.830 58.100 -0.199 0.000 1.150 5 Y CB 1.234 39.480 38.460 -0.357 0.000 1.200 5 Y HN -0.013 nan 8.280 nan 0.000 0.472 6 T N -1.342 113.298 114.554 0.144 0.000 2.881 6 T HA 0.093 4.438 4.350 -0.008 0.000 0.278 6 T C 0.848 175.776 174.700 0.379 0.000 0.982 6 T CA -0.459 61.774 62.100 0.223 0.000 0.989 6 T CB 0.585 69.537 68.868 0.140 0.000 1.058 6 T HN 0.663 nan 8.240 nan 0.000 0.529 7 Y N 1.230 121.716 120.300 0.310 0.000 2.151 7 Y HA -0.142 4.404 4.550 -0.008 0.000 0.284 7 Y C 2.305 178.363 175.900 0.263 0.000 1.166 7 Y CA 2.153 60.450 58.100 0.329 0.000 1.163 7 Y CB -0.469 38.018 38.460 0.045 0.000 0.974 7 Y HN 0.796 nan 8.280 nan 0.000 0.511 8 E N 0.197 120.523 120.200 0.211 0.000 2.110 8 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 8 E C 1.815 178.450 176.600 0.059 0.000 0.988 8 E CA 1.472 57.932 56.400 0.101 0.000 0.804 8 E CB -0.329 29.443 29.700 0.121 0.000 0.745 8 E HN 0.523 nan 8.360 nan 0.000 0.458 9 D N -0.361 120.081 120.400 0.070 0.000 2.104 9 D HA -0.174 4.462 4.640 -0.008 0.000 0.194 9 D C 1.806 178.122 176.300 0.026 0.000 0.994 9 D CA 1.134 55.160 54.000 0.042 0.000 0.830 9 D CB -0.434 40.401 40.800 0.058 0.000 0.959 9 D HN 0.289 nan 8.370 nan 0.000 0.452 10 Y N 1.402 121.730 120.300 0.046 0.000 2.145 10 Y HA -0.139 4.407 4.550 -0.007 0.000 0.286 10 Y C 2.717 178.534 175.900 -0.138 0.000 1.145 10 Y CA 1.039 59.073 58.100 -0.109 0.000 1.148 10 Y CB -0.533 37.875 38.460 -0.087 0.000 0.981 10 Y HN 0.005 nan 8.280 nan 0.000 0.507 11 Q N 0.116 119.886 119.800 -0.049 0.000 2.061 11 Q HA -0.230 4.105 4.340 -0.008 0.000 0.204 11 Q C 1.704 177.723 176.000 0.033 0.000 0.984 11 Q CA 1.842 57.591 55.803 -0.091 0.000 0.846 11 Q CB -0.245 28.398 28.738 -0.159 0.000 0.902 11 Q HN 0.504 nan 8.270 nan 0.000 0.421 12 D N -0.498 119.939 120.400 0.062 0.000 2.104 12 D HA -0.122 4.513 4.640 -0.008 0.000 0.194 12 D C 1.883 178.283 176.300 0.166 0.000 0.994 12 D CA 1.509 55.577 54.000 0.113 0.000 0.830 12 D CB -0.403 40.456 40.800 0.099 0.000 0.959 12 D HN 0.201 nan 8.370 nan 0.000 0.452 13 T N 0.748 115.392 114.554 0.150 0.000 2.708 13 T HA -0.130 4.215 4.350 -0.008 0.000 0.266 13 T C 2.012 176.847 174.700 0.226 0.000 1.037 13 T CA 1.639 63.855 62.100 0.193 0.000 1.146 13 T CB -0.335 68.679 68.868 0.244 0.000 0.865 13 T HN 0.208 nan 8.240 nan 0.000 0.435 14 A N 1.596 124.505 122.820 0.149 0.000 1.902 14 A HA -0.139 4.176 4.320 -0.008 0.000 0.217 14 A C 2.265 179.946 177.584 0.161 0.000 1.181 14 A CA 1.726 53.851 52.037 0.147 0.000 0.623 14 A CB -0.458 18.595 19.000 0.089 0.000 0.818 14 A HN 0.455 nan 8.150 nan 0.000 0.443 15 K N -1.987 118.504 120.400 0.152 0.000 2.097 15 K HA -0.188 4.127 4.320 -0.008 0.000 0.206 15 K C 1.776 178.486 176.600 0.183 0.000 1.049 15 K CA 1.468 57.836 56.287 0.134 0.000 0.933 15 K CB -0.264 32.306 32.500 0.116 0.000 0.717 15 K HN 0.710 nan 8.250 nan 0.000 0.442 16 W N 1.667 123.011 121.300 0.073 0.000 2.333 16 W HA -0.208 4.449 4.660 -0.006 0.000 0.316 16 W C 1.508 178.091 176.519 0.107 0.000 1.215 16 W CA 1.433 58.849 57.345 0.119 0.000 1.278 16 W CB -0.233 29.259 29.460 0.054 0.000 1.154 16 W HN -0.061 nan 8.180 nan 0.000 0.486 17 L N 0.102 121.538 121.223 0.355 0.000 2.042 17 L HA -0.273 4.063 4.340 -0.008 0.000 0.210 17 L C 2.484 179.267 176.870 -0.144 0.000 1.076 17 L CA 1.348 56.195 54.840 0.011 0.000 0.749 17 L CB -1.082 41.063 42.059 0.143 0.000 0.893 17 L HN 0.068 nan 8.230 nan 0.000 0.432 18 L N -0.469 120.738 121.223 -0.026 0.000 2.191 18 L HA -0.175 4.160 4.340 -0.008 0.000 0.212 18 L C 2.684 179.488 176.870 -0.111 0.000 1.103 18 L CA 1.390 56.195 54.840 -0.058 0.000 0.769 18 L CB -0.471 41.592 42.059 0.007 0.000 0.908 18 L HN 0.409 nan 8.230 nan 0.000 0.438 19 S N -2.484 113.134 115.700 -0.137 0.000 2.478 19 S HA -0.079 4.386 4.470 -0.008 0.000 0.222 19 S C 1.487 175.840 174.600 -0.412 0.000 1.008 19 S CA 0.195 58.249 58.200 -0.245 0.000 0.928 19 S CB -0.257 62.790 63.200 -0.255 0.000 0.781 19 S HN 0.465 nan 8.310 nan 0.000 0.518 20 H N 0.570 119.404 119.070 -0.394 0.000 2.622 20 H HA 0.427 4.979 4.556 -0.007 0.000 0.269 20 H C 0.378 175.646 175.328 -0.100 0.000 0.977 20 H CA 0.728 56.575 56.048 -0.335 0.000 1.179 20 H CB 0.801 30.192 29.762 -0.619 0.000 1.458 20 H HN 0.407 nan 8.280 nan 0.000 0.531 21 T N -0.417 114.075 114.554 -0.103 0.000 2.900 21 T HA 0.103 4.449 4.350 -0.008 0.000 0.303 21 T C 0.552 175.165 174.700 -0.145 0.000 1.142 21 T CA -0.752 61.275 62.100 -0.121 0.000 1.007 21 T CB 1.526 70.226 68.868 -0.280 0.000 1.156 21 T HN 0.320 nan 8.240 nan 0.000 0.490 22 E N 2.733 122.877 120.200 -0.094 0.000 2.442 22 E HA 0.067 4.412 4.350 -0.008 0.000 0.195 22 E C 0.135 176.709 176.600 -0.043 0.000 1.030 22 E CA 0.203 56.564 56.400 -0.065 0.000 0.869 22 E CB 0.098 29.771 29.700 -0.045 0.000 0.857 22 E HN 0.713 nan 8.360 nan 0.000 0.505 23 Q N 0.944 120.717 119.800 -0.046 0.000 2.352 23 Q HA 0.231 4.566 4.340 -0.008 0.000 0.260 23 Q C -0.210 175.821 176.000 0.052 0.000 0.976 23 Q CA 0.055 55.874 55.803 0.027 0.000 0.881 23 Q CB 0.854 29.657 28.738 0.108 0.000 1.235 23 Q HN -0.057 nan 8.270 nan 0.000 0.419 24 R N 2.947 123.495 120.500 0.081 0.000 2.564 24 R HA 0.306 4.641 4.340 -0.008 0.000 0.282 24 R C -2.507 173.850 176.300 0.095 0.000 1.573 24 R CA -1.778 54.374 56.100 0.087 0.000 1.588 24 R CB 0.533 30.861 30.300 0.047 0.000 1.154 24 R HN 0.542 nan 8.270 nan 0.000 0.606 25 P HA 0.164 nan 4.420 nan 0.000 0.271 25 P C -0.027 177.290 177.300 0.028 0.000 1.216 25 P CA -0.177 62.965 63.100 0.071 0.000 0.776 25 P CB 1.300 33.031 31.700 0.052 0.000 0.881 26 Q N 0.374 120.173 119.800 -0.001 0.000 2.319 26 Q HA 0.175 4.511 4.340 -0.008 0.000 0.209 26 Q C -0.050 175.925 176.000 -0.043 0.000 0.884 26 Q CA 0.240 56.037 55.803 -0.011 0.000 0.938 26 Q CB 0.738 29.472 28.738 -0.007 0.000 1.098 26 Q HN 0.286 nan 8.270 nan 0.000 0.517 27 V N 0.682 120.550 119.914 -0.076 0.000 2.540 27 V HA 0.663 4.778 4.120 -0.008 0.000 0.302 27 V C -0.642 175.323 176.094 -0.215 0.000 1.035 27 V CA -0.872 61.360 62.300 -0.113 0.000 0.873 27 V CB 1.632 33.399 31.823 -0.092 0.000 0.992 27 V HN 0.093 nan 8.190 nan 0.000 0.428 28 A N 4.048 126.704 122.820 -0.273 0.000 2.337 28 A HA 0.921 5.236 4.320 -0.008 0.000 0.329 28 A C -0.950 176.465 177.584 -0.283 0.000 1.146 28 A CA -0.597 51.147 52.037 -0.488 0.000 0.800 28 A CB 1.725 20.229 19.000 -0.827 0.000 1.220 28 A HN 0.731 nan 8.150 nan 0.000 0.472 29 V N 3.261 123.013 119.914 -0.271 0.000 2.483 29 V HA 0.361 4.476 4.120 -0.008 0.000 0.297 29 V C -0.512 175.519 176.094 -0.106 0.000 1.027 29 V CA -0.144 62.068 62.300 -0.146 0.000 0.855 29 V CB 1.436 33.193 31.823 -0.111 0.000 0.995 29 V HN 0.749 nan 8.190 nan 0.000 0.424 30 I N 3.889 124.417 120.570 -0.069 0.000 2.307 30 I HA 0.294 4.460 4.170 -0.008 0.000 0.289 30 I C -0.130 175.942 176.117 -0.076 0.000 1.021 30 I CA -0.138 61.139 61.300 -0.040 0.000 1.224 30 I CB 1.015 38.999 38.000 -0.027 0.000 1.376 30 I HN 0.546 nan 8.210 nan 0.000 0.470 31 C N 6.126 125.397 119.300 -0.049 0.000 2.349 31 C HA 0.467 4.923 4.460 -0.008 0.000 0.348 31 C C 1.306 176.284 174.990 -0.021 0.000 1.223 31 C CA -0.536 58.459 59.018 -0.039 0.000 1.746 31 C CB -0.699 27.036 27.740 -0.008 0.000 2.360 31 C HN 0.937 nan 8.230 nan 0.000 0.533 32 G N 2.698 111.479 108.800 -0.032 0.000 2.510 32 G HA2 0.406 4.362 3.960 -0.008 0.000 0.280 32 G HA3 0.406 4.362 3.960 -0.008 0.000 0.280 32 G C -0.130 174.815 174.900 0.075 0.000 1.386 32 G CA -0.321 44.795 45.100 0.028 0.000 1.047 32 G HN 0.717 nan 8.290 nan 0.000 0.527 33 S N -0.804 114.965 115.700 0.116 0.000 2.563 33 S HA 0.366 4.832 4.470 -0.008 0.000 0.294 33 S C 1.430 176.103 174.600 0.121 0.000 1.279 33 S CA 1.070 59.346 58.200 0.127 0.000 1.069 33 S CB 0.625 63.915 63.200 0.150 0.000 0.828 33 S HN 1.956 nan 8.310 nan 0.000 0.497 34 G N 1.683 110.549 108.800 0.109 0.000 2.241 34 G HA2 -0.218 3.738 3.960 -0.008 0.000 0.244 34 G HA3 -0.218 3.738 3.960 -0.008 0.000 0.244 34 G C 0.358 175.329 174.900 0.117 0.000 0.998 34 G CA 0.209 45.377 45.100 0.113 0.000 0.621 34 G HN 0.620 nan 8.290 nan 0.000 0.519 35 L N 1.932 123.219 121.223 0.106 0.000 2.808 35 L HA 0.557 4.893 4.340 -0.008 0.000 0.246 35 L C 2.363 179.270 176.870 0.060 0.000 1.153 35 L CA 1.486 56.382 54.840 0.095 0.000 0.956 35 L CB -0.010 42.101 42.059 0.087 0.000 1.270 35 L HN 0.259 nan 8.230 nan 0.000 0.528 36 G N -0.447 108.387 108.800 0.056 0.000 2.450 36 G HA2 -0.248 3.708 3.960 -0.008 0.000 0.220 36 G HA3 -0.248 3.708 3.960 -0.008 0.000 0.220 36 G C 1.368 176.287 174.900 0.031 0.000 1.130 36 G CA 0.631 45.755 45.100 0.040 0.000 0.760 36 G HN 0.510 nan 8.290 nan 0.000 0.557 37 G N 0.115 108.938 108.800 0.039 0.000 2.920 37 G HA2 0.117 4.072 3.960 -0.008 0.000 0.208 37 G HA3 0.117 4.072 3.960 -0.008 0.000 0.208 37 G C 1.499 176.418 174.900 0.032 0.000 1.159 37 G CA 0.359 45.479 45.100 0.032 0.000 0.784 37 G HN 0.365 nan 8.290 nan 0.000 0.535 38 L N 1.753 122.998 121.223 0.036 0.000 2.131 38 L HA -0.068 4.267 4.340 -0.008 0.000 0.210 38 L C 2.912 179.793 176.870 0.019 0.000 1.092 38 L CA 1.802 56.663 54.840 0.035 0.000 0.759 38 L CB -0.312 41.770 42.059 0.038 0.000 0.903 38 L HN 0.167 nan 8.230 nan 0.000 0.435 39 V N -2.662 117.258 119.914 0.010 0.000 2.568 39 V HA -0.210 3.905 4.120 -0.008 0.000 0.253 39 V C 2.114 178.213 176.094 0.009 0.000 1.072 39 V CA 1.918 64.221 62.300 0.004 0.000 1.084 39 V CB -1.299 30.523 31.823 -0.001 0.000 0.676 39 V HN 0.502 nan 8.190 nan 0.000 0.469 40 N N 1.066 119.773 118.700 0.012 0.000 2.453 40 N HA -0.061 4.674 4.740 -0.008 0.000 0.183 40 N C 1.595 177.113 175.510 0.014 0.000 1.041 40 N CA 1.258 54.315 53.050 0.012 0.000 0.900 40 N CB -0.329 38.166 38.487 0.013 0.000 0.961 40 N HN 0.619 nan 8.380 nan 0.000 0.443 41 K N 0.159 120.569 120.400 0.017 0.000 2.444 41 K HA 0.189 4.504 4.320 -0.008 0.000 0.193 41 K C 0.125 176.733 176.600 0.014 0.000 1.024 41 K CA -0.048 56.250 56.287 0.017 0.000 1.077 41 K CB 0.338 32.852 32.500 0.023 0.000 0.833 41 K HN 0.093 nan 8.250 nan 0.000 0.517 42 L N 2.213 123.444 121.223 0.013 0.000 2.367 42 L HA 0.081 4.417 4.340 -0.008 0.000 0.275 42 L C 0.748 177.628 176.870 0.016 0.000 1.129 42 L CA -0.352 54.497 54.840 0.015 0.000 0.839 42 L CB 0.758 42.828 42.059 0.018 0.000 1.133 42 L HN 0.133 nan 8.230 nan 0.000 0.453 43 T N -0.597 113.968 114.554 0.017 0.000 2.927 43 T HA 0.300 4.645 4.350 -0.008 0.000 0.281 43 T C 0.199 174.914 174.700 0.024 0.000 0.998 43 T CA -0.684 61.426 62.100 0.017 0.000 1.019 43 T CB 1.440 70.315 68.868 0.013 0.000 1.061 43 T HN 0.659 nan 8.240 nan 0.000 0.518 44 Q N -0.827 118.985 119.800 0.020 0.000 2.457 44 Q HA -0.183 4.152 4.340 -0.008 0.000 0.283 44 Q C 0.175 176.199 176.000 0.040 0.000 1.234 44 Q CA 0.427 56.244 55.803 0.024 0.000 0.877 44 Q CB -2.136 26.616 28.738 0.025 0.000 1.250 44 Q HN 1.050 nan 8.270 nan 0.000 0.481 45 A N 0.962 123.803 122.820 0.035 0.000 2.450 45 A HA 0.379 4.695 4.320 -0.008 0.000 0.255 45 A C 0.139 177.745 177.584 0.037 0.000 1.096 45 A CA 0.143 52.212 52.037 0.052 0.000 0.778 45 A CB 0.501 19.522 19.000 0.034 0.000 1.031 45 A HN 0.335 nan 8.150 nan 0.000 0.494 46 Q N 1.091 120.938 119.800 0.079 0.000 2.321 46 Q HA 0.490 4.826 4.340 -0.008 0.000 0.270 46 Q C -0.494 175.508 176.000 0.003 0.000 1.032 46 Q CA -0.608 55.187 55.803 -0.013 0.000 0.784 46 Q CB 2.187 30.911 28.738 -0.023 0.000 1.264 46 Q HN 0.830 nan 8.270 nan 0.000 0.448 47 T N -1.060 113.397 114.554 -0.162 0.000 2.902 47 T HA 0.733 5.078 4.350 -0.008 0.000 0.283 47 T C -0.559 173.920 174.700 -0.369 0.000 1.009 47 T CA -0.498 61.541 62.100 -0.101 0.000 1.051 47 T CB 0.625 69.455 68.868 -0.064 0.000 0.999 47 T HN 0.298 nan 8.240 nan 0.000 0.474 48 F N 0.818 120.851 119.950 0.139 0.000 2.536 48 F HA 0.353 4.875 4.527 -0.008 0.000 0.322 48 F C 0.042 175.857 175.800 0.026 0.000 1.144 48 F CA -1.160 56.922 58.000 0.136 0.000 0.924 48 F CB 1.570 40.720 39.000 0.251 0.000 1.181 48 F HN 0.501 nan 8.300 nan 0.000 0.438 49 D N 2.043 122.519 120.400 0.127 0.000 2.414 49 D HA -0.034 4.601 4.640 -0.008 0.000 0.242 49 D C 1.012 177.351 176.300 0.065 0.000 1.129 49 D CA 0.255 54.262 54.000 0.011 0.000 0.885 49 D CB 0.626 41.436 40.800 0.016 0.000 1.198 49 D HN 0.401 nan 8.370 nan 0.000 0.437 50 Y N 0.993 121.251 120.300 -0.071 0.000 2.193 50 Y HA -0.239 4.306 4.550 -0.008 0.000 0.285 50 Y C 2.590 178.458 175.900 -0.054 0.000 1.166 50 Y CA 1.153 59.151 58.100 -0.171 0.000 1.181 50 Y CB -1.235 37.285 38.460 0.099 0.000 0.976 50 Y HN 0.382 nan 8.280 nan 0.000 0.520 51 S N -0.321 115.474 115.700 0.158 0.000 2.465 51 S HA -0.192 4.273 4.470 -0.008 0.000 0.241 51 S C 1.539 176.152 174.600 0.021 0.000 1.000 51 S CA 1.402 59.655 58.200 0.089 0.000 0.964 51 S CB -0.427 62.818 63.200 0.075 0.000 0.763 51 S HN 0.620 nan 8.310 nan 0.000 0.512 52 E N 0.512 120.720 120.200 0.012 0.000 2.299 52 E HA 0.216 4.561 4.350 -0.008 0.000 0.193 52 E C -0.035 176.356 176.600 -0.348 0.000 0.998 52 E CA 0.235 56.618 56.400 -0.027 0.000 0.851 52 E CB -0.004 29.797 29.700 0.168 0.000 0.795 52 E HN 0.622 nan 8.360 nan 0.000 0.492 53 I N 2.675 123.018 120.570 -0.379 0.000 2.342 53 I HA 0.172 4.338 4.170 -0.008 0.000 0.291 53 I C -2.311 173.542 176.117 -0.440 0.000 1.010 53 I CA -2.583 58.304 61.300 -0.688 0.000 1.308 53 I CB 0.716 38.488 38.000 -0.381 0.000 1.400 53 I HN -0.299 nan 8.210 nan 0.000 0.488 54 P HA 0.031 nan 4.420 nan 0.000 0.264 54 P C -0.053 177.194 177.300 -0.088 0.000 1.183 54 P CA 0.428 63.343 63.100 -0.310 0.000 0.763 54 P CB 0.258 31.759 31.700 -0.331 0.000 0.807 55 N N -0.728 117.918 118.700 -0.090 0.000 2.955 55 N HA -0.216 4.519 4.740 -0.008 0.000 0.230 55 N C -0.075 175.176 175.510 -0.432 0.000 0.891 55 N CA 0.856 53.803 53.050 -0.173 0.000 1.002 55 N CB -1.917 36.480 38.487 -0.149 0.000 1.063 55 N HN 0.351 nan 8.380 nan 0.000 0.601 56 F N 2.781 122.530 119.950 -0.335 0.000 2.529 56 F HA 0.213 4.735 4.527 -0.008 0.000 0.365 56 F C -0.997 174.619 175.800 -0.306 0.000 1.102 56 F CA -0.901 56.914 58.000 -0.309 0.000 1.271 56 F CB 0.314 39.271 39.000 -0.072 0.000 1.120 56 F HN -0.068 nan 8.300 nan 0.000 0.579 67 R N -0.609 119.193 120.500 -1.164 0.000 2.707 67 R HA 0.745 5.080 4.340 -0.008 0.000 0.272 67 R C -2.034 174.124 176.300 -0.238 0.000 1.011 67 R CA -0.993 54.687 56.100 -0.700 0.000 0.893 67 R CB 1.976 32.117 30.300 -0.265 0.000 1.233 67 R HN 0.557 nan 8.270 nan 0.000 0.464 68 L N 2.029 123.314 121.223 0.104 0.000 2.282 68 L HA 0.458 4.794 4.340 -0.008 0.000 0.288 68 L C -1.127 175.883 176.870 0.233 0.000 1.033 68 L CA -0.548 54.438 54.840 0.244 0.000 0.807 68 L CB 1.935 44.175 42.059 0.300 0.000 1.209 68 L HN 0.546 nan 8.230 nan 0.000 0.423 69 V N 5.689 125.653 119.914 0.083 0.000 2.444 69 V HA 0.420 4.535 4.120 -0.008 0.000 0.294 69 V C -0.522 175.587 176.094 0.024 0.000 1.022 69 V CA -0.545 61.825 62.300 0.116 0.000 0.850 69 V CB 1.212 33.063 31.823 0.047 0.000 0.992 69 V HN 0.434 nan 8.190 nan 0.000 0.426 70 F N 3.054 123.097 119.950 0.154 0.000 2.408 70 F HA 0.858 5.380 4.527 -0.008 0.000 0.344 70 F C 0.912 176.750 175.800 0.063 0.000 1.112 70 F CA 0.102 58.169 58.000 0.112 0.000 1.096 70 F CB 1.886 40.993 39.000 0.178 0.000 1.129 70 F HN 0.689 nan 8.300 nan 0.000 0.486 71 G N 2.762 111.667 108.800 0.175 0.000 2.489 71 G HA2 0.502 4.457 3.960 -0.008 0.000 0.305 71 G HA3 0.502 4.457 3.960 -0.008 0.000 0.305 71 G C -2.085 172.853 174.900 0.063 0.000 1.311 71 G CA -0.825 44.340 45.100 0.107 0.000 0.813 71 G HN 0.283 nan 8.290 nan 0.000 0.480 72 I N 0.720 121.314 120.570 0.041 0.000 2.378 72 I HA 0.494 4.659 4.170 -0.008 0.000 0.291 72 I C -1.005 175.118 176.117 0.011 0.000 0.992 72 I CA -0.611 60.704 61.300 0.024 0.000 1.154 72 I CB 1.284 39.298 38.000 0.024 0.000 1.315 72 I HN 0.363 nan 8.210 nan 0.000 0.448 73 L N 7.606 128.829 121.223 0.000 0.000 2.316 73 L HA 0.461 4.796 4.340 -0.008 0.000 0.280 73 L C 0.364 177.229 176.870 -0.007 0.000 1.006 73 L CA 0.112 54.950 54.840 -0.004 0.000 0.836 73 L CB 0.588 42.639 42.059 -0.013 0.000 1.221 73 L HN 0.647 nan 8.230 nan 0.000 0.418 74 N N 4.172 122.871 118.700 -0.002 0.000 2.725 74 N HA -0.201 4.535 4.740 -0.008 0.000 0.251 74 N C 0.972 176.478 175.510 -0.006 0.000 1.031 74 N CA 1.552 54.599 53.050 -0.004 0.000 0.720 74 N CB -0.938 37.544 38.487 -0.008 0.000 0.930 74 N HN 1.262 nan 8.380 nan 0.000 0.543 75 G N -1.199 107.599 108.800 -0.002 0.000 2.245 75 G HA2 -0.380 3.575 3.960 -0.008 0.000 0.264 75 G HA3 -0.380 3.575 3.960 -0.008 0.000 0.264 75 G C 0.165 175.064 174.900 -0.002 0.000 0.985 75 G CA 0.776 45.876 45.100 -0.001 0.000 0.625 75 G HN 0.757 nan 8.290 nan 0.000 0.536 76 R N 1.234 121.729 120.500 -0.007 0.000 2.312 76 R HA 0.721 5.056 4.340 -0.008 0.000 0.311 76 R C 0.518 176.816 176.300 -0.005 0.000 1.004 76 R CA 0.270 56.363 56.100 -0.011 0.000 0.902 76 R CB 0.764 31.049 30.300 -0.025 0.000 1.073 76 R HN 0.780 nan 8.270 nan 0.000 0.457 77 A N 4.069 126.893 122.820 0.006 0.000 2.454 77 A HA 0.371 4.686 4.320 -0.008 0.000 0.260 77 A C -0.061 177.522 177.584 -0.002 0.000 1.106 77 A CA -0.110 51.941 52.037 0.024 0.000 0.780 77 A CB -0.696 18.333 19.000 0.048 0.000 1.044 77 A HN 0.956 nan 8.150 nan 0.000 0.498 78 C N 1.333 120.624 119.300 -0.015 0.000 2.994 78 C HA 0.840 5.295 4.460 -0.008 0.000 0.304 78 C C -0.397 174.489 174.990 -0.173 0.000 1.273 78 C CA -0.802 58.158 59.018 -0.098 0.000 1.537 78 C CB 0.846 28.523 27.740 -0.106 0.000 2.001 78 C HN 1.119 nan 8.230 nan 0.000 0.471 79 V N 3.291 122.981 119.914 -0.372 0.000 2.495 79 V HA 0.709 4.825 4.120 -0.008 0.000 0.298 79 V C -0.617 175.166 176.094 -0.517 0.000 1.031 79 V CA -0.419 61.491 62.300 -0.650 0.000 0.871 79 V CB 1.651 32.861 31.823 -1.021 0.000 0.988 79 V HN 1.028 nan 8.190 nan 0.000 0.432 80 M N 6.604 125.998 119.600 -0.343 0.000 2.393 80 M HA 0.562 5.037 4.480 -0.008 0.000 0.316 80 M C -0.795 175.481 176.300 -0.040 0.000 1.087 80 M CA -0.436 54.759 55.300 -0.176 0.000 0.937 80 M CB 2.323 34.864 32.600 -0.100 0.000 1.668 80 M HN 0.537 nan 8.290 nan 0.000 0.438 81 M N 2.785 122.413 119.600 0.047 0.000 2.080 81 M HA 0.252 4.727 4.480 -0.008 0.000 0.350 81 M C -0.424 175.918 176.300 0.070 0.000 1.173 81 M CA -0.085 55.317 55.300 0.169 0.000 1.052 81 M CB 1.069 33.792 32.600 0.205 0.000 1.577 81 M HN 0.526 nan 8.290 nan 0.000 0.455 82 Q N 3.040 122.865 119.800 0.042 0.000 2.465 82 Q HA 0.487 4.823 4.340 -0.008 0.000 0.237 82 Q C -0.477 175.496 176.000 -0.045 0.000 1.051 82 Q CA -0.230 55.562 55.803 -0.017 0.000 0.874 82 Q CB 0.953 29.663 28.738 -0.047 0.000 1.207 82 Q HN 0.975 nan 8.270 nan 0.000 0.508 83 G N 3.302 112.091 108.800 -0.017 0.000 3.445 83 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.686 83 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.686 83 G C -0.791 174.016 174.900 -0.156 0.000 1.113 83 G CA -0.396 44.680 45.100 -0.040 0.000 0.974 83 G HN 0.740 nan 8.290 nan 0.000 0.492 84 R N 0.838 121.177 120.500 -0.269 0.000 2.700 84 R HA 0.923 5.258 4.340 -0.008 0.000 0.253 84 R C -0.593 175.212 176.300 -0.826 0.000 1.091 84 R CA -0.980 54.773 56.100 -0.578 0.000 1.104 84 R CB 0.867 30.924 30.300 -0.405 0.000 1.202 84 R HN 0.275 nan 8.270 nan 0.000 0.532 85 F N -0.545 119.075 119.950 -0.549 0.000 2.425 85 F HA 0.420 4.943 4.527 -0.007 0.000 0.331 85 F C -0.112 175.221 175.800 -0.779 0.000 1.085 85 F CA -0.664 56.872 58.000 -0.774 0.000 1.028 85 F CB 1.523 39.901 39.000 -1.035 0.000 1.177 85 F HN 0.485 nan 8.300 nan 0.000 0.487 86 H N 1.713 120.689 119.070 -0.157 0.000 2.637 86 H HA 0.290 4.841 4.556 -0.008 0.000 0.363 86 H C 0.889 176.122 175.328 -0.158 0.000 1.131 86 H CA -0.823 55.072 56.048 -0.255 0.000 1.183 86 H CB 2.041 31.274 29.762 -0.881 0.000 1.637 86 H HN 0.766 nan 8.280 nan 0.000 0.531 87 M N 2.221 121.853 119.600 0.054 0.000 2.106 87 M HA -0.226 4.249 4.480 -0.008 0.000 0.259 87 M C 1.261 177.545 176.300 -0.027 0.000 1.068 87 M CA 1.907 57.184 55.300 -0.040 0.000 1.100 87 M CB -0.137 32.429 32.600 -0.055 0.000 1.351 87 M HN 0.853 nan 8.290 nan 0.000 0.404 88 Y N -0.254 120.110 120.300 0.107 0.000 2.497 88 Y HA 0.015 4.560 4.550 -0.009 0.000 0.292 88 Y C 1.496 177.412 175.900 0.027 0.000 1.137 88 Y CA 1.201 59.317 58.100 0.027 0.000 1.285 88 Y CB -1.305 37.142 38.460 -0.022 0.000 0.991 88 Y HN 0.398 nan 8.280 nan 0.000 0.556 89 E N 0.336 120.459 120.200 -0.129 0.000 2.358 89 E HA 0.131 4.476 4.350 -0.008 0.000 0.195 89 E C 1.611 178.158 176.600 -0.090 0.000 1.010 89 E CA 0.656 57.056 56.400 0.001 0.000 0.856 89 E CB -0.165 29.615 29.700 0.134 0.000 0.795 89 E HN 0.734 nan 8.360 nan 0.000 0.504 90 G N 0.278 109.009 108.800 -0.115 0.000 2.168 90 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.197 90 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.197 90 G C -0.351 174.350 174.900 -0.332 0.000 0.997 90 G CA -0.461 44.509 45.100 -0.218 0.000 0.658 90 G HN 0.167 nan 8.290 nan 0.000 0.513 91 Y N 2.189 122.347 120.300 -0.237 0.000 2.377 91 Y HA 0.442 4.989 4.550 -0.005 0.000 0.330 91 Y C -1.212 174.435 175.900 -0.421 0.000 1.108 91 Y CA -1.559 56.337 58.100 -0.339 0.000 1.308 91 Y CB 0.757 39.038 38.460 -0.300 0.000 1.216 91 Y HN 0.038 nan 8.280 nan 0.000 0.518 92 P HA 0.016 nan 4.420 nan 0.000 0.274 92 P C 0.195 177.249 177.300 -0.410 0.000 1.231 92 P CA -0.133 62.667 63.100 -0.501 0.000 0.790 92 P CB 0.761 32.043 31.700 -0.697 0.000 0.951 93 F N 0.399 120.263 119.950 -0.144 0.000 2.269 93 F HA -0.095 4.429 4.527 -0.005 0.000 0.301 93 F C 2.264 178.056 175.800 -0.015 0.000 1.082 93 F CA 0.629 58.591 58.000 -0.063 0.000 1.360 93 F CB -1.187 37.821 39.000 0.012 0.000 1.041 93 F HN 0.513 nan 8.300 nan 0.000 0.512 94 W N 0.529 121.942 121.300 0.188 0.000 2.465 94 W HA -0.050 4.604 4.660 -0.010 0.000 0.268 94 W C 1.358 178.003 176.519 0.210 0.000 1.242 94 W CA 0.704 58.157 57.345 0.179 0.000 1.248 94 W CB -1.078 28.471 29.460 0.148 0.000 1.118 94 W HN 0.082 nan 8.180 nan 0.000 0.587 95 K N 0.934 121.091 120.400 -0.405 0.000 2.098 95 K HA -0.028 4.287 4.320 -0.008 0.000 0.203 95 K C 2.205 178.646 176.600 -0.265 0.000 1.051 95 K CA 1.039 57.111 56.287 -0.359 0.000 0.957 95 K CB -0.320 31.787 32.500 -0.655 0.000 0.738 95 K HN -0.084 nan 8.250 nan 0.000 0.447 96 V N 1.901 121.718 119.914 -0.161 0.000 2.324 96 V HA -0.250 3.865 4.120 -0.008 0.000 0.250 96 V C 2.279 178.382 176.094 0.015 0.000 1.060 96 V CA 2.452 64.737 62.300 -0.026 0.000 1.042 96 V CB -0.779 31.117 31.823 0.121 0.000 0.650 96 V HN 0.552 nan 8.190 nan 0.000 0.450 97 T N -3.491 111.074 114.554 0.018 0.000 3.086 97 T HA 0.038 4.384 4.350 -0.008 0.000 0.250 97 T C 1.511 176.150 174.700 -0.102 0.000 1.074 97 T CA 0.167 62.236 62.100 -0.052 0.000 0.988 97 T CB -0.357 68.482 68.868 -0.048 0.000 0.988 97 T HN 0.341 nan 8.240 nan 0.000 0.530 98 F N 3.998 123.820 119.950 -0.212 0.000 2.087 98 F HA -0.001 4.523 4.527 -0.006 0.000 0.299 98 F C -1.144 174.362 175.800 -0.490 0.000 1.100 98 F CA 1.079 58.881 58.000 -0.331 0.000 1.226 98 F CB -1.166 37.470 39.000 -0.607 0.000 0.983 98 F HN 0.172 nan 8.300 nan 0.000 0.479 99 P HA -0.150 nan 4.420 nan 0.000 0.218 99 P C 2.030 178.546 177.300 -1.306 0.000 1.148 99 P CA 1.658 64.119 63.100 -1.065 0.000 0.822 99 P CB -0.105 31.150 31.700 -0.743 0.000 0.784 100 V N -0.172 119.281 119.914 -0.768 0.000 2.343 100 V HA -0.225 3.890 4.120 -0.008 0.000 0.247 100 V C 2.459 178.273 176.094 -0.467 0.000 1.051 100 V CA 1.803 63.807 62.300 -0.493 0.000 1.036 100 V CB -0.959 30.713 31.823 -0.252 0.000 0.654 100 V HN 0.063 nan 8.190 nan 0.000 0.451 101 R N -0.482 119.647 120.500 -0.619 0.000 2.092 101 R HA -0.086 4.250 4.340 -0.008 0.000 0.231 101 R C 2.248 178.272 176.300 -0.460 0.000 1.119 101 R CA 1.154 56.813 56.100 -0.736 0.000 0.970 101 R CB -0.476 28.971 30.300 -1.422 0.000 0.864 101 R HN 0.393 nan 8.270 nan 0.000 0.440 102 V N 0.707 120.279 119.914 -0.571 0.000 2.287 102 V HA -0.265 3.851 4.120 -0.008 0.000 0.248 102 V C 1.965 178.010 176.094 -0.081 0.000 1.053 102 V CA 1.737 63.821 62.300 -0.359 0.000 1.027 102 V CB -0.543 30.969 31.823 -0.518 0.000 0.646 102 V HN 0.154 nan 8.190 nan 0.000 0.447 103 F N 0.544 120.425 119.950 -0.114 0.000 2.126 103 F HA -0.153 4.370 4.527 -0.007 0.000 0.299 103 F C 2.538 178.321 175.800 -0.029 0.000 1.096 103 F CA 1.727 59.695 58.000 -0.053 0.000 1.255 103 F CB -1.076 37.878 39.000 -0.077 0.000 0.997 103 F HN 0.101 nan 8.300 nan 0.000 0.479 104 R N 1.061 121.637 120.500 0.126 0.000 2.073 104 R HA -0.103 4.232 4.340 -0.008 0.000 0.234 104 R C 2.024 178.390 176.300 0.110 0.000 1.134 104 R CA 1.462 57.619 56.100 0.095 0.000 0.952 104 R CB -1.059 29.279 30.300 0.063 0.000 0.850 104 R HN 0.344 nan 8.270 nan 0.000 0.433 105 L N 0.217 121.504 121.223 0.107 0.000 2.362 105 L HA -0.051 4.284 4.340 -0.008 0.000 0.219 105 L C 1.996 178.926 176.870 0.100 0.000 1.134 105 L CA 0.563 55.459 54.840 0.094 0.000 0.807 105 L CB -0.312 41.782 42.059 0.058 0.000 0.927 105 L HN 0.197 nan 8.230 nan 0.000 0.447 106 L N -0.335 120.970 121.223 0.137 0.000 2.291 106 L HA 0.008 4.343 4.340 -0.008 0.000 0.214 106 L C 1.568 178.511 176.870 0.122 0.000 1.120 106 L CA 0.942 55.878 54.840 0.160 0.000 0.799 106 L CB -0.381 41.829 42.059 0.251 0.000 0.925 106 L HN 0.520 nan 8.230 nan 0.000 0.446 107 G N -0.706 108.155 108.800 0.102 0.000 2.168 107 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.197 107 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.197 107 G C 0.183 175.118 174.900 0.059 0.000 0.997 107 G CA -0.171 44.972 45.100 0.073 0.000 0.658 107 G HN 0.025 nan 8.290 nan 0.000 0.513 108 V N 0.682 120.637 119.914 0.068 0.000 2.763 108 V HA 0.274 4.390 4.120 -0.008 0.000 0.306 108 V C 1.317 177.427 176.094 0.027 0.000 1.059 108 V CA 1.336 63.654 62.300 0.030 0.000 1.138 108 V CB 1.385 33.217 31.823 0.015 0.000 0.940 108 V HN 0.493 nan 8.190 nan 0.000 0.489 109 E N 1.136 121.340 120.200 0.006 0.000 2.485 109 E HA 0.151 4.496 4.350 -0.008 0.000 0.213 109 E C -0.051 176.547 176.600 -0.003 0.000 0.923 109 E CA 0.204 56.607 56.400 0.005 0.000 1.054 109 E CB 0.974 30.676 29.700 0.003 0.000 1.077 109 E HN 0.741 nan 8.360 nan 0.000 0.509 110 T N 1.187 115.732 114.554 -0.014 0.000 2.921 110 T HA 0.418 4.764 4.350 -0.008 0.000 0.297 110 T C -1.458 173.228 174.700 -0.024 0.000 1.013 110 T CA -0.611 61.481 62.100 -0.013 0.000 0.990 110 T CB 1.962 70.819 68.868 -0.019 0.000 1.023 110 T HN -0.083 nan 8.240 nan 0.000 0.447 111 L N 4.449 125.669 121.223 -0.005 0.000 2.313 111 L HA 0.766 5.101 4.340 -0.008 0.000 0.283 111 L C -1.063 175.815 176.870 0.014 0.000 1.013 111 L CA -0.501 54.333 54.840 -0.011 0.000 0.816 111 L CB 1.254 43.316 42.059 0.005 0.000 1.236 111 L HN 0.456 nan 8.230 nan 0.000 0.419 112 V N 5.838 125.749 119.914 -0.005 0.000 2.398 112 V HA 0.628 4.743 4.120 -0.008 0.000 0.286 112 V C -0.508 175.536 176.094 -0.083 0.000 1.026 112 V CA -0.590 61.725 62.300 0.025 0.000 0.868 112 V CB 1.652 33.506 31.823 0.052 0.000 0.982 112 V HN 0.605 nan 8.190 nan 0.000 0.443 113 V N 5.326 125.141 119.914 -0.166 0.000 2.623 113 V HA 0.842 4.958 4.120 -0.008 0.000 0.304 113 V C -0.125 175.735 176.094 -0.389 0.000 1.054 113 V CA 0.215 62.386 62.300 -0.216 0.000 0.882 113 V CB 2.472 34.209 31.823 -0.143 0.000 1.002 113 V HN 1.087 nan 8.190 nan 0.000 0.424 114 T N 3.254 117.572 114.554 -0.395 0.000 2.930 114 T HA 0.848 5.194 4.350 -0.008 0.000 0.290 114 T C -0.702 173.849 174.700 -0.248 0.000 1.052 114 T CA -0.489 61.302 62.100 -0.515 0.000 1.017 114 T CB 2.068 70.492 68.868 -0.740 0.000 1.137 114 T HN 1.211 nan 8.240 nan 0.000 0.511 115 N N -0.419 118.187 118.700 -0.157 0.000 3.020 115 N HA 0.624 5.360 4.740 -0.008 0.000 0.248 115 N C -1.447 174.122 175.510 0.098 0.000 1.480 115 N CA -0.947 52.101 53.050 -0.003 0.000 0.874 115 N CB 1.137 39.609 38.487 -0.025 0.000 1.433 115 N HN 0.987 nan 8.380 nan 0.000 0.530 116 A N -0.499 122.416 122.820 0.159 0.000 2.295 116 A HA 0.946 5.261 4.320 -0.008 0.000 0.318 116 A C -0.460 177.263 177.584 0.231 0.000 1.134 116 A CA -0.072 52.073 52.037 0.178 0.000 0.827 116 A CB 0.437 19.540 19.000 0.171 0.000 1.136 116 A HN 1.239 nan 8.150 nan 0.000 0.493 117 A N 0.356 123.300 122.820 0.206 0.000 2.594 117 A HA 0.749 5.064 4.320 -0.008 0.000 0.295 117 A C 0.038 177.705 177.584 0.140 0.000 1.071 117 A CA -0.051 52.117 52.037 0.219 0.000 0.685 117 A CB 0.955 20.141 19.000 0.309 0.000 1.285 117 A HN 1.944 nan 8.150 nan 0.000 0.405 118 G N -0.045 108.816 108.800 0.101 0.000 2.415 118 G HA2 0.518 4.473 3.960 -0.008 0.000 0.269 118 G HA3 0.518 4.473 3.960 -0.008 0.000 0.269 118 G C 0.407 175.356 174.900 0.081 0.000 1.209 118 G CA 0.230 45.359 45.100 0.049 0.000 0.835 118 G HN 1.360 nan 8.290 nan 0.000 0.534 119 G N 0.938 109.795 108.800 0.095 0.000 2.365 119 G HA2 0.376 4.331 3.960 -0.008 0.000 0.293 119 G HA3 0.376 4.331 3.960 -0.008 0.000 0.293 119 G C 0.879 175.785 174.900 0.010 0.000 1.128 119 G CA -0.516 44.679 45.100 0.158 0.000 0.971 119 G HN 0.539 nan 8.290 nan 0.000 0.422 120 L N 2.344 123.538 121.223 -0.048 0.000 2.202 120 L HA 0.088 4.424 4.340 -0.008 0.000 0.205 120 L C 1.475 178.214 176.870 -0.218 0.000 1.083 120 L CA -0.061 54.710 54.840 -0.115 0.000 0.790 120 L CB -0.155 41.846 42.059 -0.098 0.000 0.942 120 L HN 0.421 nan 8.230 nan 0.000 0.452 121 N N 1.820 120.258 118.700 -0.437 0.000 2.438 121 N HA 0.008 4.744 4.740 -0.008 0.000 0.267 121 N C -1.725 173.520 175.510 -0.442 0.000 1.222 121 N CA -1.347 51.330 53.050 -0.622 0.000 0.930 121 N CB 1.291 38.966 38.487 -1.353 0.000 1.083 121 N HN -0.034 nan 8.380 nan 0.000 0.476 122 P HA -0.045 nan 4.420 nan 0.000 0.230 122 P C 0.259 177.515 177.300 -0.074 0.000 1.158 122 P CA 0.761 63.786 63.100 -0.124 0.000 0.769 122 P CB 0.384 32.030 31.700 -0.091 0.000 0.807 123 N N -0.774 117.863 118.700 -0.104 0.000 2.515 123 N HA -0.006 4.730 4.740 -0.008 0.000 0.185 123 N C 0.434 176.076 175.510 0.220 0.000 1.109 123 N CA 0.576 53.643 53.050 0.029 0.000 0.903 123 N CB -0.154 38.348 38.487 0.025 0.000 0.969 123 N HN 0.134 nan 8.380 nan 0.000 0.450 124 F N 1.673 121.612 119.950 -0.018 0.000 2.370 124 F HA 0.341 4.864 4.527 -0.008 0.000 0.324 124 F C 1.051 176.840 175.800 -0.020 0.000 1.116 124 F CA -0.803 57.184 58.000 -0.021 0.000 1.123 124 F CB 0.589 39.576 39.000 -0.022 0.000 1.238 124 F HN -0.213 nan 8.300 nan 0.000 0.536 125 E N 0.155 120.447 120.200 0.155 0.000 2.336 125 E HA 0.345 4.690 4.350 -0.008 0.000 0.267 125 E C -1.076 175.545 176.600 0.035 0.000 0.906 125 E CA -0.963 55.480 56.400 0.072 0.000 0.781 125 E CB 2.633 32.358 29.700 0.042 0.000 1.261 125 E HN 0.142 nan 8.360 nan 0.000 0.436 126 V N 1.200 121.128 119.914 0.023 0.000 2.617 126 V HA 0.224 4.339 4.120 -0.008 0.000 0.304 126 V C 1.462 177.554 176.094 -0.003 0.000 1.040 126 V CA 1.950 64.255 62.300 0.009 0.000 1.149 126 V CB 0.283 32.108 31.823 0.004 0.000 0.914 126 V HN 1.036 nan 8.190 nan 0.000 0.487 127 G N 3.612 112.405 108.800 -0.012 0.000 2.194 127 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.236 127 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.236 127 G C -0.044 174.821 174.900 -0.059 0.000 0.987 127 G CA 0.024 45.113 45.100 -0.018 0.000 0.635 127 G HN 0.678 nan 8.290 nan 0.000 0.520 128 D N 0.381 120.718 120.400 -0.105 0.000 2.399 128 D HA 0.463 5.098 4.640 -0.008 0.000 0.241 128 D C 0.894 177.020 176.300 -0.289 0.000 1.133 128 D CA 0.266 54.132 54.000 -0.223 0.000 0.890 128 D CB 0.769 41.371 40.800 -0.331 0.000 1.201 128 D HN 0.342 nan 8.370 nan 0.000 0.432 129 I N 1.968 122.272 120.570 -0.443 0.000 2.339 129 I HA 0.221 4.387 4.170 -0.008 0.000 0.290 129 I C 0.136 175.941 176.117 -0.519 0.000 0.994 129 I CA -0.432 60.566 61.300 -0.504 0.000 1.191 129 I CB 1.198 38.712 38.000 -0.811 0.000 1.343 129 I HN 0.102 nan 8.210 nan 0.000 0.458 130 M N 7.792 127.182 119.600 -0.349 0.000 2.072 130 M HA 0.438 4.914 4.480 -0.008 0.000 0.331 130 M C -0.997 175.214 176.300 -0.148 0.000 1.004 130 M CA -0.733 54.379 55.300 -0.314 0.000 0.952 130 M CB 0.889 33.311 32.600 -0.296 0.000 1.511 130 M HN 0.471 nan 8.290 nan 0.000 0.422 131 L N 5.693 126.820 121.223 -0.159 0.000 2.490 131 L HA 0.138 4.473 4.340 -0.008 0.000 0.274 131 L C -0.121 176.659 176.870 -0.149 0.000 1.201 131 L CA 0.171 54.941 54.840 -0.116 0.000 0.869 131 L CB 0.151 42.166 42.059 -0.073 0.000 1.123 131 L HN 0.679 nan 8.230 nan 0.000 0.484 132 I N 4.096 124.498 120.570 -0.281 0.000 2.322 132 I HA 0.076 4.242 4.170 -0.008 0.000 0.292 132 I C 1.342 177.165 176.117 -0.490 0.000 1.060 132 I CA 0.127 61.163 61.300 -0.440 0.000 1.309 132 I CB 0.801 38.388 38.000 -0.687 0.000 1.415 132 I HN 0.671 nan 8.210 nan 0.000 0.492 133 R N 3.546 123.880 120.500 -0.277 0.000 2.173 133 R HA 0.067 4.402 4.340 -0.008 0.000 0.208 133 R C -0.062 176.147 176.300 -0.150 0.000 1.035 133 R CA 0.808 56.832 56.100 -0.128 0.000 1.004 133 R CB 0.409 30.706 30.300 -0.003 0.000 0.917 133 R HN 0.683 nan 8.270 nan 0.000 0.462 134 D N -1.200 119.020 120.400 -0.300 0.000 2.710 134 D HA 0.137 4.772 4.640 -0.008 0.000 0.276 134 D C -1.616 174.634 176.300 -0.083 0.000 1.267 134 D CA -0.517 53.412 54.000 -0.119 0.000 0.772 134 D CB 1.214 42.010 40.800 -0.007 0.000 1.299 134 D HN 0.313 nan 8.370 nan 0.000 0.421 135 H N -0.791 118.360 119.070 0.135 0.000 2.949 135 H HA 0.731 5.283 4.556 -0.007 0.000 0.356 135 H C -0.873 174.514 175.328 0.098 0.000 1.212 135 H CA -1.015 55.118 56.048 0.141 0.000 1.136 135 H CB 1.536 31.444 29.762 0.244 0.000 1.869 135 H HN 0.256 nan 8.280 nan 0.000 0.556 136 I N 1.968 122.724 120.570 0.309 0.000 2.447 136 I HA 0.089 4.255 4.170 -0.008 0.000 0.287 136 I C -0.509 175.584 176.117 -0.040 0.000 1.023 136 I CA -0.690 60.687 61.300 0.128 0.000 1.083 136 I CB 1.728 39.750 38.000 0.037 0.000 1.245 136 I HN 0.502 nan 8.210 nan 0.000 0.434 137 N N 7.039 125.633 118.700 -0.177 0.000 2.801 137 N HA 0.320 5.056 4.740 -0.008 0.000 0.235 137 N C 0.620 175.783 175.510 -0.578 0.000 1.069 137 N CA -0.175 52.688 53.050 -0.311 0.000 0.946 137 N CB 0.641 38.994 38.487 -0.223 0.000 1.212 137 N HN 0.610 nan 8.380 nan 0.000 0.509 138 L N 2.900 123.854 121.223 -0.448 0.000 2.046 138 L HA -0.004 4.331 4.340 -0.008 0.000 0.208 138 L C -0.625 176.146 176.870 -0.165 0.000 1.077 138 L CA 1.122 55.709 54.840 -0.423 0.000 0.747 138 L CB -1.220 40.740 42.059 -0.164 0.000 0.896 138 L HN 0.378 nan 8.230 nan 0.000 0.432 139 P HA -0.146 nan 4.420 nan 0.000 0.218 139 P C 1.572 178.945 177.300 0.122 0.000 1.148 139 P CA 1.685 64.852 63.100 0.112 0.000 0.822 139 P CB -0.198 31.670 31.700 0.280 0.000 0.784 140 G N -1.310 107.508 108.800 0.030 0.000 2.448 140 G HA2 -0.245 3.711 3.960 -0.008 0.000 0.219 140 G HA3 -0.245 3.711 3.960 -0.008 0.000 0.219 140 G C 1.106 176.151 174.900 0.241 0.000 1.127 140 G CA 0.254 45.410 45.100 0.093 0.000 0.766 140 G HN 0.121 nan 8.290 nan 0.000 0.552 141 F N 1.747 121.747 119.950 0.082 0.000 2.216 141 F HA 0.017 4.539 4.527 -0.008 0.000 0.300 141 F C 2.712 178.552 175.800 0.067 0.000 1.085 141 F CA 0.736 58.778 58.000 0.070 0.000 1.326 141 F CB -0.608 38.428 39.000 0.061 0.000 1.027 141 F HN 0.088 nan 8.300 nan 0.000 0.497 142 S N -1.203 114.653 115.700 0.260 0.000 2.558 142 S HA 0.294 4.760 4.470 -0.008 0.000 0.217 142 S C 1.837 176.522 174.600 0.141 0.000 0.975 142 S CA 0.655 58.956 58.200 0.168 0.000 0.912 142 S CB -0.119 63.162 63.200 0.136 0.000 0.776 142 S HN 0.577 nan 8.310 nan 0.000 0.526 143 G N 1.588 110.485 108.800 0.161 0.000 2.175 143 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.244 143 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.244 143 G C -0.099 174.894 174.900 0.155 0.000 0.982 143 G CA -0.050 45.136 45.100 0.143 0.000 0.641 143 G HN 0.404 nan 8.290 nan 0.000 0.527 144 E N 1.310 121.620 120.200 0.183 0.000 2.081 144 E HA 0.469 4.815 4.350 -0.008 0.000 0.270 144 E C -0.008 176.818 176.600 0.375 0.000 1.180 144 E CA -0.203 56.350 56.400 0.255 0.000 0.926 144 E CB -0.030 29.813 29.700 0.237 0.000 1.035 144 E HN 0.365 nan 8.360 nan 0.000 0.418 145 N N 5.013 123.922 118.700 0.348 0.000 2.371 145 N HA 0.212 4.947 4.740 -0.008 0.000 0.280 145 N C -2.447 173.201 175.510 0.230 0.000 1.084 145 N CA -1.556 51.621 53.050 0.212 0.000 0.892 145 N CB 2.042 40.599 38.487 0.116 0.000 1.653 145 N HN 0.113 nan 8.380 nan 0.000 0.480 146 P HA 0.004 nan 4.420 nan 0.000 0.226 146 P C 1.030 178.380 177.300 0.083 0.000 1.153 146 P CA 0.759 63.959 63.100 0.167 0.000 0.777 146 P CB 0.563 32.286 31.700 0.037 0.000 0.794 147 L N -1.352 119.867 121.223 -0.005 0.000 2.592 147 L HA 0.181 4.516 4.340 -0.008 0.000 0.227 147 L C 1.636 178.486 176.870 -0.033 0.000 1.127 147 L CA -0.374 54.411 54.840 -0.092 0.000 0.884 147 L CB -0.440 41.495 42.059 -0.206 0.000 1.065 147 L HN -0.110 nan 8.230 nan 0.000 0.457 148 R N 1.317 121.841 120.500 0.040 0.000 2.570 148 R HA 0.362 4.697 4.340 -0.008 0.000 0.277 148 R C 0.338 176.647 176.300 0.015 0.000 1.039 148 R CA 1.036 57.161 56.100 0.042 0.000 1.065 148 R CB 0.296 30.648 30.300 0.086 0.000 0.964 148 R HN 0.226 nan 8.270 nan 0.000 0.428 149 G N 3.857 112.653 108.800 -0.006 0.000 2.434 149 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.671 149 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.671 149 G C -2.675 172.206 174.900 -0.031 0.000 1.280 149 G CA -0.756 44.328 45.100 -0.026 0.000 0.975 149 G HN 0.609 nan 8.290 nan 0.000 0.510 150 P HA 0.260 nan 4.420 nan 0.000 0.268 150 P C -0.227 177.067 177.300 -0.010 0.000 1.205 150 P CA -0.147 62.939 63.100 -0.023 0.000 0.771 150 P CB 0.595 32.287 31.700 -0.013 0.000 0.858 151 N N 1.793 120.477 118.700 -0.026 0.000 2.514 151 N HA 0.089 4.825 4.740 -0.008 0.000 0.277 151 N C -0.418 175.127 175.510 0.059 0.000 1.126 151 N CA -0.185 52.868 53.050 0.005 0.000 0.978 151 N CB 0.447 38.912 38.487 -0.036 0.000 1.106 151 N HN 0.265 nan 8.380 nan 0.000 0.461 152 E N 2.020 122.312 120.200 0.153 0.000 2.035 152 E HA 0.124 4.470 4.350 -0.008 0.000 0.271 152 E C 0.012 176.663 176.600 0.086 0.000 0.953 152 E CA -0.014 56.468 56.400 0.135 0.000 0.777 152 E CB 0.279 30.154 29.700 0.293 0.000 1.104 152 E HN 0.598 nan 8.360 nan 0.000 0.408 153 E N 3.058 123.237 120.200 -0.034 0.000 2.265 153 E HA -0.151 4.195 4.350 -0.008 0.000 0.196 153 E C 1.197 177.705 176.600 -0.154 0.000 0.996 153 E CA 0.564 56.922 56.400 -0.070 0.000 0.832 153 E CB 0.182 29.833 29.700 -0.081 0.000 0.756 153 E HN 0.432 nan 8.360 nan 0.000 0.491 154 R N -0.505 119.810 120.500 -0.307 0.000 2.189 154 R HA -0.073 4.262 4.340 -0.008 0.000 0.223 154 R C 1.467 177.553 176.300 -0.356 0.000 1.092 154 R CA 0.809 56.626 56.100 -0.473 0.000 0.989 154 R CB 0.040 29.714 30.300 -1.043 0.000 0.876 154 R HN 0.133 nan 8.270 nan 0.000 0.457 155 F N -0.973 118.938 119.950 -0.065 0.000 2.274 155 F HA 0.284 4.806 4.527 -0.008 0.000 0.288 155 F C 1.486 177.087 175.800 -0.332 0.000 1.069 155 F CA 0.883 58.823 58.000 -0.099 0.000 1.343 155 F CB -0.096 38.900 39.000 -0.008 0.000 1.089 155 F HN 0.032 nan 8.300 nan 0.000 0.517 156 G N -0.943 107.695 108.800 -0.270 0.000 2.427 156 G HA2 0.444 4.399 3.960 -0.008 0.000 0.306 156 G HA3 0.444 4.399 3.960 -0.008 0.000 0.306 156 G C -1.545 173.226 174.900 -0.215 0.000 1.280 156 G CA -0.214 44.562 45.100 -0.540 0.000 0.837 156 G HN 0.167 nan 8.290 nan 0.000 0.482 157 V N -1.220 118.630 119.914 -0.106 0.000 3.036 157 V HA 0.696 4.811 4.120 -0.008 0.000 0.308 157 V C 1.808 177.973 176.094 0.119 0.000 1.070 157 V CA 0.307 62.632 62.300 0.042 0.000 1.056 157 V CB 1.446 33.299 31.823 0.049 0.000 1.084 157 V HN 1.003 nan 8.190 nan 0.000 0.471 158 R N 1.724 122.193 120.500 -0.052 0.000 2.081 158 R HA 0.060 4.396 4.340 -0.008 0.000 0.235 158 R C 0.405 176.435 176.300 -0.450 0.000 1.131 158 R CA 1.799 57.693 56.100 -0.343 0.000 0.960 158 R CB -0.413 29.490 30.300 -0.660 0.000 0.856 158 R HN 0.720 nan 8.270 nan 0.000 0.436 159 F N 2.568 122.572 119.950 0.089 0.000 2.449 159 F HA 0.421 4.943 4.527 -0.008 0.000 0.329 159 F C -1.992 173.858 175.800 0.084 0.000 1.245 159 F CA -2.840 55.203 58.000 0.073 0.000 1.193 159 F CB 0.907 39.939 39.000 0.052 0.000 1.425 159 F HN 0.011 nan 8.300 nan 0.000 0.544 160 P HA 0.331 nan 4.420 nan 0.000 0.275 160 P C -0.432 176.955 177.300 0.145 0.000 1.227 160 P CA -0.197 63.014 63.100 0.184 0.000 0.781 160 P CB 1.498 33.331 31.700 0.222 0.000 0.906 161 A N 3.494 126.376 122.820 0.103 0.000 2.354 161 A HA 0.431 4.747 4.320 -0.008 0.000 0.269 161 A C 0.936 178.552 177.584 0.053 0.000 1.109 161 A CA -0.334 51.748 52.037 0.076 0.000 0.800 161 A CB 0.120 19.153 19.000 0.055 0.000 1.045 161 A HN 0.509 nan 8.150 nan 0.000 0.489 162 M N 1.908 121.535 119.600 0.045 0.000 2.306 162 M HA 0.027 4.502 4.480 -0.008 0.000 0.292 162 M C 1.741 178.027 176.300 -0.023 0.000 1.018 162 M CA 0.792 56.096 55.300 0.007 0.000 1.007 162 M CB -0.586 32.035 32.600 0.034 0.000 1.510 162 M HN 0.918 nan 8.290 nan 0.000 0.537 163 S N 0.813 116.517 115.700 0.006 0.000 2.474 163 S HA -0.086 4.379 4.470 -0.008 0.000 0.235 163 S C 0.810 175.420 174.600 0.016 0.000 0.997 163 S CA 1.182 59.389 58.200 0.012 0.000 0.949 163 S CB -0.478 62.736 63.200 0.024 0.000 0.766 163 S HN 0.505 nan 8.310 nan 0.000 0.517 164 D N 0.403 120.806 120.400 0.006 0.000 2.670 164 D HA 0.526 5.161 4.640 -0.008 0.000 0.255 164 D C 1.122 177.410 176.300 -0.021 0.000 1.286 164 D CA 0.094 54.102 54.000 0.013 0.000 0.830 164 D CB 0.151 40.961 40.800 0.016 0.000 1.065 164 D HN 0.299 nan 8.370 nan 0.000 0.486 165 A N -0.097 122.676 122.820 -0.078 0.000 1.902 165 A HA -0.085 4.231 4.320 -0.008 0.000 0.217 165 A C 0.292 177.655 177.584 -0.368 0.000 1.181 165 A CA 0.694 52.572 52.037 -0.264 0.000 0.623 165 A CB -0.656 18.077 19.000 -0.445 0.000 0.818 165 A HN 0.324 nan 8.150 nan 0.000 0.443 166 Y N 0.786 121.087 120.300 0.001 0.000 2.518 166 Y HA 0.368 4.913 4.550 -0.008 0.000 0.344 166 Y C -0.011 175.925 175.900 0.060 0.000 0.982 166 Y CA -1.543 56.572 58.100 0.024 0.000 1.234 166 Y CB 0.084 38.545 38.460 0.002 0.000 1.114 166 Y HN 0.270 nan 8.280 nan 0.000 0.515 167 D N 2.565 123.058 120.400 0.155 0.000 2.662 167 D HA -0.109 4.526 4.640 -0.008 0.000 0.233 167 D C 1.458 177.855 176.300 0.162 0.000 1.129 167 D CA 0.602 54.680 54.000 0.131 0.000 0.851 167 D CB 0.815 41.684 40.800 0.115 0.000 1.152 167 D HN 0.563 nan 8.370 nan 0.000 0.507 168 R N 2.813 123.385 120.500 0.121 0.000 2.075 168 R HA -0.144 4.191 4.340 -0.008 0.000 0.232 168 R C 0.922 177.292 176.300 0.116 0.000 1.126 168 R CA 1.330 57.502 56.100 0.121 0.000 0.963 168 R CB 0.062 30.415 30.300 0.089 0.000 0.858 168 R HN 0.577 nan 8.270 nan 0.000 0.435 169 D N 0.410 120.861 120.400 0.085 0.000 2.104 169 D HA -0.198 4.438 4.640 -0.008 0.000 0.194 169 D C 1.931 178.268 176.300 0.061 0.000 0.994 169 D CA 1.502 55.541 54.000 0.064 0.000 0.830 169 D CB -0.163 40.659 40.800 0.038 0.000 0.959 169 D HN 0.285 nan 8.370 nan 0.000 0.452 170 M N -0.091 119.546 119.600 0.062 0.000 2.229 170 M HA -0.088 4.387 4.480 -0.008 0.000 0.264 170 M C 2.184 178.521 176.300 0.061 0.000 1.063 170 M CA 1.044 56.337 55.300 -0.011 0.000 1.114 170 M CB -0.063 32.517 32.600 -0.033 0.000 1.387 170 M HN -0.059 nan 8.290 nan 0.000 0.420 171 R N -0.157 120.482 120.500 0.231 0.000 2.092 171 R HA -0.110 4.226 4.340 -0.008 0.000 0.231 171 R C 2.267 178.727 176.300 0.267 0.000 1.119 171 R CA 1.117 57.395 56.100 0.296 0.000 0.970 171 R CB -0.194 30.279 30.300 0.289 0.000 0.864 171 R HN 0.497 nan 8.270 nan 0.000 0.440 172 Q N 0.528 120.456 119.800 0.214 0.000 2.079 172 Q HA -0.150 4.186 4.340 -0.008 0.000 0.200 172 Q C 1.903 178.007 176.000 0.173 0.000 0.974 172 Q CA 1.345 57.273 55.803 0.208 0.000 0.840 172 Q CB 0.018 28.832 28.738 0.126 0.000 0.898 172 Q HN 0.296 nan 8.270 nan 0.000 0.430 173 K N 0.333 120.788 120.400 0.092 0.000 2.148 173 K HA -0.073 4.242 4.320 -0.008 0.000 0.204 173 K C 2.041 178.676 176.600 0.058 0.000 1.050 173 K CA 0.978 57.293 56.287 0.047 0.000 0.942 173 K CB -0.085 32.399 32.500 -0.027 0.000 0.724 173 K HN 0.115 nan 8.250 nan 0.000 0.446 174 A N 1.113 123.954 122.820 0.034 0.000 1.933 174 A HA -0.186 4.129 4.320 -0.008 0.000 0.218 174 A C 1.783 179.511 177.584 0.240 0.000 1.175 174 A CA 1.301 53.399 52.037 0.102 0.000 0.628 174 A CB -0.620 18.463 19.000 0.138 0.000 0.814 174 A HN 0.271 nan 8.150 nan 0.000 0.444 175 H N -0.057 119.144 119.070 0.220 0.000 2.353 175 H HA -0.066 4.486 4.556 -0.007 0.000 0.300 175 H C 2.552 178.007 175.328 0.212 0.000 1.090 175 H CA 1.688 57.852 56.048 0.194 0.000 1.327 175 H CB -0.241 29.593 29.762 0.121 0.000 1.383 175 H HN 0.485 nan 8.280 nan 0.000 0.508 176 S N -0.067 115.799 115.700 0.277 0.000 2.356 176 S HA -0.126 4.340 4.470 -0.008 0.000 0.223 176 S C 2.289 177.001 174.600 0.186 0.000 1.032 176 S CA 1.610 59.923 58.200 0.187 0.000 1.005 176 S CB -0.312 62.962 63.200 0.124 0.000 0.867 176 S HN 0.470 nan 8.310 nan 0.000 0.449 177 T N 1.289 115.972 114.554 0.215 0.000 2.720 177 T HA -0.158 4.188 4.350 -0.008 0.000 0.268 177 T C 1.336 176.210 174.700 0.290 0.000 1.037 177 T CA 1.128 63.368 62.100 0.233 0.000 1.144 177 T CB -0.339 68.683 68.868 0.257 0.000 0.864 177 T HN 0.587 nan 8.240 nan 0.000 0.444 178 W N 2.149 123.537 121.300 0.147 0.000 2.358 178 W HA -0.096 4.559 4.660 -0.007 0.000 0.303 178 W C 1.888 178.397 176.519 -0.017 0.000 1.208 178 W CA 1.112 58.444 57.345 -0.022 0.000 1.274 178 W CB -0.154 29.223 29.460 -0.138 0.000 1.138 178 W HN 0.271 nan 8.180 nan 0.000 0.515 179 K N 0.070 120.573 120.400 0.172 0.000 2.097 179 K HA -0.248 4.068 4.320 -0.008 0.000 0.205 179 K C 2.173 178.760 176.600 -0.022 0.000 1.050 179 K CA 1.913 58.236 56.287 0.059 0.000 0.938 179 K CB -0.454 32.118 32.500 0.120 0.000 0.718 179 K HN 0.358 nan 8.250 nan 0.000 0.442 180 Q N 0.467 120.270 119.800 0.006 0.000 2.245 180 Q HA -0.058 4.277 4.340 -0.008 0.000 0.201 180 Q C 1.807 177.764 176.000 -0.071 0.000 0.955 180 Q CA 0.983 56.776 55.803 -0.017 0.000 0.870 180 Q CB -0.143 28.605 28.738 0.016 0.000 0.945 180 Q HN 0.259 nan 8.270 nan 0.000 0.461 181 M N 0.438 119.961 119.600 -0.128 0.000 2.460 181 M HA 0.034 4.510 4.480 -0.008 0.000 0.263 181 M C 1.055 177.191 176.300 -0.274 0.000 1.071 181 M CA 1.233 56.402 55.300 -0.218 0.000 1.096 181 M CB -0.028 32.364 32.600 -0.348 0.000 1.408 181 M HN 0.579 nan 8.290 nan 0.000 0.463 182 G N 0.914 109.555 108.800 -0.265 0.000 2.179 182 G HA2 -0.201 3.755 3.960 -0.008 0.000 0.257 182 G HA3 -0.201 3.755 3.960 -0.008 0.000 0.257 182 G C -0.318 174.399 174.900 -0.306 0.000 1.010 182 G CA -0.150 44.813 45.100 -0.228 0.000 0.736 182 G HN 0.433 nan 8.290 nan 0.000 0.513 183 E N 0.063 119.932 120.200 -0.553 0.000 2.384 183 E HA 0.135 4.480 4.350 -0.008 0.000 0.266 183 E C 1.377 177.826 176.600 -0.252 0.000 1.012 183 E CA -0.140 55.923 56.400 -0.563 0.000 0.901 183 E CB 0.610 29.564 29.700 -1.243 0.000 0.967 183 E HN 0.536 nan 8.360 nan 0.000 0.435 184 Q N 1.371 121.098 119.800 -0.121 0.000 2.212 184 Q HA -0.051 4.285 4.340 -0.008 0.000 0.199 184 Q C 0.707 176.738 176.000 0.051 0.000 0.950 184 Q CA 0.506 56.292 55.803 -0.028 0.000 0.863 184 Q CB 0.077 28.798 28.738 -0.028 0.000 0.944 184 Q HN 0.188 nan 8.270 nan 0.000 0.465 185 R N 3.323 123.879 120.500 0.094 0.000 2.347 185 R HA 0.001 4.337 4.340 -0.008 0.000 0.304 185 R C -0.171 176.312 176.300 0.305 0.000 1.072 185 R CA -0.001 56.191 56.100 0.153 0.000 0.980 185 R CB 0.323 30.704 30.300 0.135 0.000 0.986 185 R HN 0.139 nan 8.270 nan 0.000 0.448 186 E N 3.657 123.969 120.200 0.186 0.000 2.404 186 E HA 0.019 4.364 4.350 -0.008 0.000 0.261 186 E C -0.736 175.811 176.600 -0.087 0.000 1.074 186 E CA -0.633 55.868 56.400 0.169 0.000 0.917 186 E CB 0.612 30.363 29.700 0.085 0.000 0.965 186 E HN 0.372 nan 8.360 nan 0.000 0.433 187 L N 2.727 123.738 121.223 -0.354 0.000 2.319 187 L HA 0.080 4.415 4.340 -0.008 0.000 0.280 187 L C -0.151 176.520 176.870 -0.332 0.000 1.099 187 L CA 0.061 54.436 54.840 -0.775 0.000 0.828 187 L CB 0.918 42.361 42.059 -1.026 0.000 1.150 187 L HN 0.495 nan 8.230 nan 0.000 0.442 188 Q N 3.867 123.423 119.800 -0.407 0.000 2.249 188 Q HA 0.411 4.747 4.340 -0.008 0.000 0.226 188 Q C -0.727 175.176 176.000 -0.162 0.000 0.983 188 Q CA -0.265 55.371 55.803 -0.278 0.000 0.930 188 Q CB 1.249 29.581 28.738 -0.676 0.000 1.193 188 Q HN 0.678 nan 8.270 nan 0.000 0.508 189 E N -1.209 118.995 120.200 0.007 0.000 2.347 189 E HA 0.587 4.933 4.350 -0.008 0.000 0.285 189 E C -1.236 175.442 176.600 0.129 0.000 0.925 189 E CA -0.334 56.102 56.400 0.061 0.000 0.779 189 E CB 1.372 31.164 29.700 0.154 0.000 1.233 189 E HN 0.737 nan 8.360 nan 0.000 0.414 190 G N 1.325 110.182 108.800 0.094 0.000 2.348 190 G HA2 0.264 4.220 3.960 -0.008 0.000 0.296 190 G HA3 0.264 4.220 3.960 -0.008 0.000 0.296 190 G C -1.234 173.700 174.900 0.057 0.000 1.258 190 G CA -0.570 44.600 45.100 0.118 0.000 0.868 190 G HN 0.338 nan 8.290 nan 0.000 0.488 191 T N 0.663 115.263 114.554 0.076 0.000 2.767 191 T HA 0.499 4.845 4.350 -0.008 0.000 0.284 191 T C -1.226 173.549 174.700 0.126 0.000 0.973 191 T CA 0.071 62.209 62.100 0.063 0.000 0.996 191 T CB 1.012 69.911 68.868 0.051 0.000 0.927 191 T HN 0.479 nan 8.240 nan 0.000 0.456 192 Y N 3.910 124.205 120.300 -0.008 0.000 2.328 192 Y HA 0.591 5.136 4.550 -0.008 0.000 0.337 192 Y C -0.440 175.486 175.900 0.044 0.000 1.008 192 Y CA -0.819 57.293 58.100 0.019 0.000 1.129 192 Y CB 0.920 39.372 38.460 -0.013 0.000 1.185 192 Y HN 0.418 nan 8.280 nan 0.000 0.476 193 V N 9.097 128.814 119.914 -0.328 0.000 2.394 193 V HA 0.377 4.492 4.120 -0.008 0.000 0.282 193 V C -0.575 175.212 176.094 -0.512 0.000 1.031 193 V CA -0.747 61.387 62.300 -0.277 0.000 0.881 193 V CB 1.118 32.849 31.823 -0.152 0.000 0.982 193 V HN 0.959 nan 8.190 nan 0.000 0.451 194 M N 7.743 127.182 119.600 -0.268 0.000 2.209 194 M HA 0.568 5.044 4.480 -0.008 0.000 0.355 194 M C -1.415 174.833 176.300 -0.086 0.000 1.171 194 M CA -0.540 54.666 55.300 -0.155 0.000 1.069 194 M CB 1.196 33.813 32.600 0.029 0.000 1.622 194 M HN 0.711 nan 8.290 nan 0.000 0.459 195 L N 3.213 124.415 121.223 -0.035 0.000 2.257 195 L HA 0.809 5.144 4.340 -0.008 0.000 0.257 195 L C 0.718 177.640 176.870 0.086 0.000 1.033 195 L CA -0.601 54.249 54.840 0.017 0.000 0.835 195 L CB -0.030 42.027 42.059 -0.002 0.000 1.398 195 L HN 0.673 nan 8.230 nan 0.000 0.429 196 G N -1.211 107.644 108.800 0.091 0.000 2.403 196 G HA2 0.397 4.352 3.960 -0.008 0.000 0.216 196 G HA3 0.397 4.352 3.960 -0.008 0.000 0.216 196 G C 0.762 175.744 174.900 0.136 0.000 1.154 196 G CA 0.647 45.825 45.100 0.129 0.000 0.784 196 G HN 1.368 nan 8.290 nan 0.000 0.538 197 G N 0.357 109.184 108.800 0.045 0.000 2.697 197 G HA2 -0.154 3.802 3.960 -0.008 0.000 0.240 197 G HA3 -0.154 3.802 3.960 -0.008 0.000 0.240 197 G C -0.956 173.914 174.900 -0.049 0.000 1.346 197 G CA 0.200 45.267 45.100 -0.055 0.000 0.887 197 G HN 0.399 nan 8.290 nan 0.000 0.569 198 P HA 0.117 nan 4.420 nan 0.000 0.261 198 P C 0.501 177.506 177.300 -0.492 0.000 1.268 198 P CA 0.286 63.116 63.100 -0.449 0.000 0.833 198 P CB -0.163 31.227 31.700 -0.517 0.000 1.231 199 N N 0.788 119.304 118.700 -0.307 0.000 2.482 199 N HA -0.003 4.733 4.740 -0.008 0.000 0.260 199 N C -0.407 174.934 175.510 -0.282 0.000 1.236 199 N CA -0.107 52.764 53.050 -0.299 0.000 0.938 199 N CB 0.489 38.903 38.487 -0.122 0.000 1.128 199 N HN -0.194 nan 8.380 nan 0.000 0.448 200 F N 0.238 120.150 119.950 -0.064 0.000 2.403 200 F HA 0.205 4.729 4.527 -0.006 0.000 0.320 200 F C 1.082 176.863 175.800 -0.032 0.000 1.176 200 F CA -0.481 57.490 58.000 -0.047 0.000 1.206 200 F CB 0.204 39.181 39.000 -0.037 0.000 1.235 200 F HN 0.409 nan 8.300 nan 0.000 0.565 201 E N -0.263 120.050 120.200 0.188 0.000 2.373 201 E HA 0.245 4.590 4.350 -0.008 0.000 0.263 201 E C 0.102 176.738 176.600 0.061 0.000 1.073 201 E CA -0.353 56.097 56.400 0.084 0.000 0.894 201 E CB 0.339 30.068 29.700 0.049 0.000 1.008 201 E HN 0.601 nan 8.360 nan 0.000 0.420 202 T N -1.706 112.876 114.554 0.046 0.000 2.766 202 T HA 0.057 4.402 4.350 -0.008 0.000 0.295 202 T C 1.300 175.997 174.700 -0.003 0.000 1.024 202 T CA -0.722 61.403 62.100 0.041 0.000 1.018 202 T CB 0.595 69.502 68.868 0.065 0.000 1.002 202 T HN 0.137 nan 8.240 nan 0.000 0.532 203 V N 1.750 121.636 119.914 -0.047 0.000 2.332 203 V HA -0.149 3.966 4.120 -0.008 0.000 0.248 203 V C 3.105 179.135 176.094 -0.108 0.000 1.055 203 V CA 2.364 64.553 62.300 -0.185 0.000 1.038 203 V CB -1.682 29.799 31.823 -0.571 0.000 0.651 203 V HN 1.083 nan 8.190 nan 0.000 0.450 204 A N -0.439 122.384 122.820 0.006 0.000 1.933 204 A HA -0.253 4.063 4.320 -0.008 0.000 0.218 204 A C 2.160 179.755 177.584 0.019 0.000 1.175 204 A CA 1.954 54.019 52.037 0.046 0.000 0.628 204 A CB -0.455 18.608 19.000 0.104 0.000 0.814 204 A HN 0.641 nan 8.150 nan 0.000 0.444 205 E N -0.921 119.290 120.200 0.018 0.000 2.072 205 E HA -0.156 4.189 4.350 -0.008 0.000 0.191 205 E C 2.040 178.636 176.600 -0.005 0.000 0.985 205 E CA 1.191 57.599 56.400 0.014 0.000 0.801 205 E CB -0.363 29.350 29.700 0.021 0.000 0.750 205 E HN 0.673 nan 8.360 nan 0.000 0.452 206 C N 0.626 119.912 119.300 -0.024 0.000 2.429 206 C HA -0.099 4.357 4.460 -0.008 0.000 0.277 206 C C 2.555 177.518 174.990 -0.045 0.000 1.262 206 C CA 0.622 59.616 59.018 -0.041 0.000 1.733 206 C CB -0.836 26.867 27.740 -0.062 0.000 2.010 206 C HN 0.384 nan 8.230 nan 0.000 0.483 207 R N 0.898 121.370 120.500 -0.047 0.000 2.081 207 R HA -0.126 4.209 4.340 -0.008 0.000 0.235 207 R C 2.116 178.404 176.300 -0.020 0.000 1.131 207 R CA 1.694 57.770 56.100 -0.040 0.000 0.960 207 R CB -0.519 29.759 30.300 -0.036 0.000 0.856 207 R HN 0.649 nan 8.270 nan 0.000 0.436 208 L N -0.568 120.652 121.223 -0.005 0.000 2.093 208 L HA -0.044 4.292 4.340 -0.008 0.000 0.208 208 L C 1.849 178.722 176.870 0.005 0.000 1.085 208 L CA 1.622 56.466 54.840 0.007 0.000 0.755 208 L CB -0.622 41.449 42.059 0.021 0.000 0.904 208 L HN 0.028 nan 8.230 nan 0.000 0.435 209 L N -0.522 120.698 121.223 -0.004 0.000 2.056 209 L HA -0.119 4.217 4.340 -0.008 0.000 0.207 209 L C 2.910 179.767 176.870 -0.021 0.000 1.078 209 L CA 1.213 56.047 54.840 -0.010 0.000 0.749 209 L CB -0.558 41.487 42.059 -0.024 0.000 0.901 209 L HN 0.319 nan 8.230 nan 0.000 0.433 210 R N 0.935 121.413 120.500 -0.036 0.000 2.091 210 R HA -0.155 4.180 4.340 -0.008 0.000 0.238 210 R C 1.879 178.160 176.300 -0.032 0.000 1.136 210 R CA 1.618 57.688 56.100 -0.049 0.000 0.959 210 R CB -0.578 29.683 30.300 -0.066 0.000 0.856 210 R HN 0.305 nan 8.270 nan 0.000 0.437 211 N N 0.205 118.894 118.700 -0.018 0.000 2.459 211 N HA -0.050 4.686 4.740 -0.008 0.000 0.181 211 N C 1.214 176.729 175.510 0.008 0.000 1.046 211 N CA 0.708 53.755 53.050 -0.006 0.000 0.904 211 N CB -0.006 38.481 38.487 -0.001 0.000 0.964 211 N HN 0.304 nan 8.380 nan 0.000 0.444 212 L N -0.695 120.538 121.223 0.016 0.000 2.551 212 L HA 0.074 4.409 4.340 -0.008 0.000 0.228 212 L C 1.237 178.127 176.870 0.032 0.000 1.153 212 L CA 0.508 55.371 54.840 0.038 0.000 0.851 212 L CB -0.372 41.721 42.059 0.057 0.000 0.959 212 L HN 0.219 nan 8.230 nan 0.000 0.451 213 G N -0.228 108.578 108.800 0.009 0.000 2.141 213 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.231 213 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.231 213 G C 0.312 175.210 174.900 -0.002 0.000 0.984 213 G CA -0.054 45.048 45.100 0.003 0.000 0.660 213 G HN 0.484 nan 8.290 nan 0.000 0.525 214 A N -0.119 122.695 122.820 -0.010 0.000 2.340 214 A HA 0.644 4.960 4.320 -0.008 0.000 0.268 214 A C 0.969 178.525 177.584 -0.047 0.000 1.100 214 A CA 0.523 52.550 52.037 -0.016 0.000 0.803 214 A CB 0.486 19.468 19.000 -0.030 0.000 1.043 214 A HN 0.179 nan 8.150 nan 0.000 0.488 215 D N 0.263 120.651 120.400 -0.019 0.000 2.380 215 D HA 0.320 4.955 4.640 -0.008 0.000 0.212 215 D C 0.473 176.793 176.300 0.034 0.000 1.021 215 D CA 1.292 55.248 54.000 -0.073 0.000 0.884 215 D CB 0.575 41.394 40.800 0.031 0.000 1.001 215 D HN 0.656 nan 8.370 nan 0.000 0.506 216 A N 0.734 123.615 122.820 0.101 0.000 2.515 216 A HA 0.556 4.871 4.320 -0.008 0.000 0.298 216 A C -1.376 176.167 177.584 -0.068 0.000 1.059 216 A CA -0.585 51.529 52.037 0.128 0.000 0.698 216 A CB 2.514 21.687 19.000 0.289 0.000 1.289 216 A HN -0.058 nan 8.150 nan 0.000 0.404 217 V N 1.402 121.259 119.914 -0.094 0.000 2.540 217 V HA 0.923 5.038 4.120 -0.008 0.000 0.302 217 V C 0.205 176.185 176.094 -0.189 0.000 1.035 217 V CA 0.772 62.932 62.300 -0.234 0.000 0.873 217 V CB 1.551 33.311 31.823 -0.106 0.000 0.992 217 V HN 1.830 nan 8.190 nan 0.000 0.428 218 G N 4.565 113.138 108.800 -0.377 0.000 2.782 218 G HA2 0.505 4.460 3.960 -0.008 0.000 0.304 218 G HA3 0.505 4.460 3.960 -0.008 0.000 0.304 218 G C -0.627 174.314 174.900 0.069 0.000 1.315 218 G CA -0.505 44.595 45.100 0.000 0.000 0.791 218 G HN 0.649 nan 8.290 nan 0.000 0.519 219 M N 0.871 120.634 119.600 0.272 0.000 2.504 219 M HA 0.313 4.789 4.480 -0.008 0.000 0.370 219 M C 0.399 176.938 176.300 0.398 0.000 1.110 219 M CA -0.187 55.295 55.300 0.303 0.000 0.938 219 M CB 1.041 33.830 32.600 0.315 0.000 1.460 219 M HN 0.591 nan 8.290 nan 0.000 0.535 220 S N -2.292 113.647 115.700 0.398 0.000 2.880 220 S HA 0.685 5.151 4.470 -0.008 0.000 0.308 220 S C 0.484 175.177 174.600 0.155 0.000 1.195 220 S CA 0.333 58.700 58.200 0.279 0.000 0.866 220 S CB 1.991 65.355 63.200 0.273 0.000 1.254 220 S HN 0.197 nan 8.310 nan 0.000 0.571 221 T N -0.130 114.419 114.554 -0.009 0.000 12.788 221 T HA -0.255 4.091 4.350 -0.008 0.000 0.415 221 T C 1.325 175.947 174.700 -0.131 0.000 1.469 221 T CA 1.545 63.575 62.100 -0.117 0.000 2.411 221 T CB -2.122 66.579 68.868 -0.278 0.000 2.796 221 T HN 0.964 nan 8.240 nan 0.000 0.707 222 V N 3.543 123.382 119.914 -0.124 0.000 2.282 222 V HA -0.167 3.948 4.120 -0.008 0.000 0.249 222 V C 0.005 175.895 176.094 -0.340 0.000 1.057 222 V CA 2.689 64.813 62.300 -0.293 0.000 1.032 222 V CB -1.455 30.128 31.823 -0.400 0.000 0.645 222 V HN 0.545 nan 8.190 nan 0.000 0.447 223 P HA -0.130 nan 4.420 nan 0.000 0.219 223 P C 1.319 178.453 177.300 -0.277 0.000 1.150 223 P CA 1.344 64.143 63.100 -0.502 0.000 0.814 223 P CB 0.122 31.271 31.700 -0.919 0.000 0.787 224 E N -0.084 119.993 120.200 -0.205 0.000 2.072 224 E HA -0.094 4.251 4.350 -0.008 0.000 0.191 224 E C 2.166 178.690 176.600 -0.126 0.000 0.985 224 E CA 0.899 57.212 56.400 -0.144 0.000 0.801 224 E CB -1.049 28.582 29.700 -0.115 0.000 0.750 224 E HN 0.001 nan 8.360 nan 0.000 0.452 225 V N 0.950 120.791 119.914 -0.121 0.000 2.343 225 V HA -0.250 3.865 4.120 -0.008 0.000 0.247 225 V C 2.138 178.180 176.094 -0.086 0.000 1.051 225 V CA 1.527 63.763 62.300 -0.107 0.000 1.036 225 V CB -0.405 31.377 31.823 -0.068 0.000 0.654 225 V HN 0.273 nan 8.190 nan 0.000 0.451 226 I N -0.428 120.095 120.570 -0.078 0.000 2.179 226 I HA -0.213 3.952 4.170 -0.008 0.000 0.242 226 I C 2.347 178.436 176.117 -0.046 0.000 1.088 226 I CA 1.305 62.579 61.300 -0.042 0.000 1.357 226 I CB -0.361 37.593 38.000 -0.076 0.000 1.051 226 I HN 0.142 nan 8.210 nan 0.000 0.409 227 V N 0.844 120.702 119.914 -0.094 0.000 2.427 227 V HA -0.249 3.866 4.120 -0.008 0.000 0.248 227 V C 2.673 178.721 176.094 -0.077 0.000 1.051 227 V CA 1.792 64.032 62.300 -0.099 0.000 1.048 227 V CB -0.907 30.820 31.823 -0.161 0.000 0.666 227 V HN 0.480 nan 8.190 nan 0.000 0.456 228 A N 0.057 122.825 122.820 -0.086 0.000 1.883 228 A HA -0.212 4.104 4.320 -0.008 0.000 0.217 228 A C 2.349 179.904 177.584 -0.048 0.000 1.186 228 A CA 1.604 53.598 52.037 -0.071 0.000 0.624 228 A CB -0.445 18.513 19.000 -0.070 0.000 0.822 228 A HN 0.388 nan 8.150 nan 0.000 0.444 229 R N -0.907 119.568 120.500 -0.041 0.000 2.092 229 R HA -0.097 4.239 4.340 -0.008 0.000 0.231 229 R C 2.122 178.434 176.300 0.019 0.000 1.119 229 R CA 1.411 57.496 56.100 -0.026 0.000 0.970 229 R CB -1.204 29.072 30.300 -0.040 0.000 0.864 229 R HN 0.867 nan 8.270 nan 0.000 0.440 230 H N 0.489 119.528 119.070 -0.053 0.000 2.387 230 H HA -0.125 4.426 4.556 -0.007 0.000 0.299 230 H C 1.324 176.643 175.328 -0.015 0.000 1.099 230 H CA 1.880 57.909 56.048 -0.033 0.000 1.315 230 H CB 0.246 29.977 29.762 -0.051 0.000 1.380 230 H HN 0.323 nan 8.280 nan 0.000 0.513 231 C N -0.688 118.564 119.300 -0.080 0.000 2.693 231 C HA 0.565 5.021 4.460 -0.008 0.000 0.286 231 C C 1.653 176.620 174.990 -0.039 0.000 1.277 231 C CA 0.283 59.254 59.018 -0.078 0.000 1.705 231 C CB -0.582 27.138 27.740 -0.033 0.000 1.879 231 C HN 0.745 nan 8.230 nan 0.000 0.607 232 G N 1.039 109.811 108.800 -0.046 0.000 2.141 232 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.242 232 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.242 232 G C -0.160 174.730 174.900 -0.018 0.000 0.982 232 G CA 0.199 45.282 45.100 -0.029 0.000 0.662 232 G HN 0.664 nan 8.290 nan 0.000 0.527 233 L N 0.389 121.600 121.223 -0.020 0.000 2.397 233 L HA 0.377 4.713 4.340 -0.008 0.000 0.271 233 L C 1.431 178.287 176.870 -0.023 0.000 1.148 233 L CA -0.722 54.109 54.840 -0.014 0.000 0.825 233 L CB 0.707 42.760 42.059 -0.011 0.000 1.117 233 L HN 0.283 nan 8.230 nan 0.000 0.456 234 R N 1.812 122.305 120.500 -0.011 0.000 2.543 234 R HA 0.425 4.760 4.340 -0.008 0.000 0.277 234 R C -1.282 175.017 176.300 -0.001 0.000 1.074 234 R CA -0.339 55.758 56.100 -0.005 0.000 1.076 234 R CB 0.867 31.172 30.300 0.008 0.000 0.993 234 R HN 0.427 nan 8.270 nan 0.000 0.459 235 V N 5.665 125.577 119.914 -0.003 0.000 2.588 235 V HA 0.459 4.574 4.120 -0.008 0.000 0.304 235 V C -1.039 175.139 176.094 0.139 0.000 1.042 235 V CA -0.694 61.604 62.300 -0.003 0.000 0.877 235 V CB 1.538 33.256 31.823 -0.175 0.000 0.996 235 V HN 0.695 nan 8.190 nan 0.000 0.425 236 F N 3.080 123.041 119.950 0.017 0.000 2.556 236 F HA 0.922 5.444 4.527 -0.007 0.000 0.314 236 F C 0.099 175.930 175.800 0.050 0.000 1.106 236 F CA -0.213 57.831 58.000 0.074 0.000 0.911 236 F CB 2.169 41.179 39.000 0.017 0.000 1.190 236 F HN 0.659 nan 8.300 nan 0.000 0.448 237 G N 3.960 112.243 108.800 -0.862 0.000 2.690 237 G HA2 0.670 4.626 3.960 -0.008 0.000 0.291 237 G HA3 0.670 4.626 3.960 -0.008 0.000 0.291 237 G C -2.218 172.217 174.900 -0.774 0.000 1.403 237 G CA -0.699 43.955 45.100 -0.744 0.000 0.864 237 G HN 0.897 nan 8.290 nan 0.000 0.480 238 F N -1.104 118.554 119.950 -0.487 0.000 2.662 238 F HA 0.869 5.392 4.527 -0.007 0.000 0.312 238 F C -0.550 175.121 175.800 -0.215 0.000 1.113 238 F CA -1.683 56.117 58.000 -0.334 0.000 0.951 238 F CB 1.465 40.333 39.000 -0.220 0.000 1.344 238 F HN 0.412 nan 8.300 nan 0.000 0.462 239 S N 1.865 117.676 115.700 0.185 0.000 2.472 239 S HA 0.630 5.095 4.470 -0.008 0.000 0.303 239 S C -1.160 173.556 174.600 0.193 0.000 1.099 239 S CA -0.581 57.712 58.200 0.155 0.000 1.077 239 S CB 1.602 64.885 63.200 0.139 0.000 1.031 239 S HN 0.803 nan 8.310 nan 0.000 0.487 240 L N 4.635 125.976 121.223 0.196 0.000 2.281 240 L HA 0.427 4.763 4.340 -0.008 0.000 0.285 240 L C -0.751 176.161 176.870 0.070 0.000 1.074 240 L CA -0.150 54.752 54.840 0.102 0.000 0.817 240 L CB 0.082 42.222 42.059 0.135 0.000 1.168 240 L HN 0.483 nan 8.230 nan 0.000 0.434 241 I N 5.643 126.216 120.570 0.005 0.000 2.347 241 I HA 0.086 4.252 4.170 -0.008 0.000 0.294 241 I C 1.358 177.494 176.117 0.032 0.000 1.090 241 I CA 0.215 61.534 61.300 0.030 0.000 1.314 241 I CB 0.209 38.205 38.000 -0.006 0.000 1.423 241 I HN 0.804 nan 8.210 nan 0.000 0.503 242 T N 2.061 116.644 114.554 0.047 0.000 3.044 242 T HA 0.123 4.469 4.350 -0.008 0.000 0.250 242 T C 0.538 175.237 174.700 -0.003 0.000 1.081 242 T CA -0.175 61.943 62.100 0.030 0.000 1.040 242 T CB 0.012 68.911 68.868 0.052 0.000 0.962 242 T HN 0.670 nan 8.240 nan 0.000 0.506 243 N N 0.040 118.734 118.700 -0.011 0.000 2.815 243 N HA 0.178 4.913 4.740 -0.008 0.000 0.253 243 N C -2.086 173.409 175.510 -0.026 0.000 1.202 243 N CA -0.795 52.226 53.050 -0.047 0.000 0.925 243 N CB 1.457 39.867 38.487 -0.130 0.000 1.622 243 N HN 0.044 nan 8.380 nan 0.000 0.497 244 K N 1.110 121.492 120.400 -0.029 0.000 2.262 244 K HA 0.282 4.597 4.320 -0.008 0.000 0.282 244 K C 0.559 177.123 176.600 -0.059 0.000 1.066 244 K CA -0.787 55.488 56.287 -0.020 0.000 0.901 244 K CB 1.318 33.812 32.500 -0.011 0.000 1.089 244 K HN 0.499 nan 8.250 nan 0.000 0.476 245 V N 1.716 121.593 119.914 -0.061 0.000 2.901 245 V HA 0.067 4.182 4.120 -0.008 0.000 0.307 245 V C 0.426 176.469 176.094 -0.086 0.000 1.084 245 V CA -0.535 61.715 62.300 -0.084 0.000 1.184 245 V CB 0.150 31.933 31.823 -0.067 0.000 0.941 245 V HN 0.467 nan 8.190 nan 0.000 0.493 246 I N 6.057 126.571 120.570 -0.095 0.000 2.505 246 I HA 0.160 4.326 4.170 -0.008 0.000 0.287 246 I C 0.795 176.835 176.117 -0.129 0.000 1.104 246 I CA 0.181 61.421 61.300 -0.100 0.000 1.387 246 I CB 0.763 38.709 38.000 -0.090 0.000 1.404 246 I HN 0.754 nan 8.210 nan 0.000 0.528 247 M N 4.310 123.827 119.600 -0.138 0.000 2.313 247 M HA 0.132 4.608 4.480 -0.008 0.000 0.273 247 M C -0.177 175.985 176.300 -0.231 0.000 1.049 247 M CA 0.156 55.359 55.300 -0.161 0.000 1.004 247 M CB -0.530 32.002 32.600 -0.114 0.000 1.461 247 M HN 0.671 nan 8.290 nan 0.000 0.514 248 D N -3.053 117.196 120.400 -0.252 0.000 2.583 248 D HA 0.232 4.868 4.640 -0.008 0.000 0.248 248 D C -0.177 175.944 176.300 -0.297 0.000 1.209 248 D CA -0.620 53.194 54.000 -0.310 0.000 0.848 248 D CB 0.462 41.188 40.800 -0.124 0.000 1.431 248 D HN -0.122 nan 8.370 nan 0.000 0.436 249 Y N -0.450 119.847 120.300 -0.004 0.000 2.544 249 Y HA 0.172 4.717 4.550 -0.008 0.000 0.286 249 Y C 1.499 177.397 175.900 -0.003 0.000 1.141 249 Y CA 0.399 58.498 58.100 -0.002 0.000 1.299 249 Y CB 0.029 38.488 38.460 -0.001 0.000 1.030 249 Y HN 0.474 nan 8.280 nan 0.000 0.543 250 E N -0.444 119.819 120.200 0.106 0.000 2.250 250 E HA -0.029 4.316 4.350 -0.008 0.000 0.192 250 E C 0.961 177.580 176.600 0.031 0.000 0.986 250 E CA 0.287 56.725 56.400 0.064 0.000 0.849 250 E CB 0.088 29.816 29.700 0.048 0.000 0.797 250 E HN 0.059 nan 8.360 nan 0.000 0.482 251 S N 0.760 116.465 115.700 0.008 0.000 2.552 251 S HA -0.072 4.393 4.470 -0.008 0.000 0.289 251 S C 0.739 175.341 174.600 0.003 0.000 1.304 251 S CA -0.023 58.173 58.200 -0.007 0.000 1.063 251 S CB 0.681 63.861 63.200 -0.032 0.000 0.848 251 S HN 0.167 nan 8.310 nan 0.000 0.499 252 Q N 2.859 122.659 119.800 0.001 0.000 2.360 252 Q HA 0.184 4.520 4.340 -0.008 0.000 0.202 252 Q C 1.092 177.089 176.000 -0.005 0.000 0.915 252 Q CA 0.006 55.811 55.803 0.004 0.000 0.943 252 Q CB 0.222 28.963 28.738 0.005 0.000 1.064 252 Q HN 0.832 nan 8.270 nan 0.000 0.511 253 G N 1.517 110.307 108.800 -0.016 0.000 2.606 253 G HA2 0.252 4.208 3.960 -0.008 0.000 0.252 253 G HA3 0.252 4.208 3.960 -0.008 0.000 0.252 253 G C -0.631 174.251 174.900 -0.029 0.000 1.206 253 G CA -0.199 44.885 45.100 -0.027 0.000 0.861 253 G HN 0.034 nan 8.290 nan 0.000 0.561 254 K N -0.014 120.362 120.400 -0.041 0.000 2.587 254 K HA 0.499 4.815 4.320 -0.008 0.000 0.256 254 K C -0.224 176.326 176.600 -0.083 0.000 0.974 254 K CA -0.707 55.556 56.287 -0.038 0.000 0.855 254 K CB 1.277 33.776 32.500 -0.001 0.000 1.292 254 K HN 0.790 nan 8.250 nan 0.000 0.444 255 A N 3.396 126.116 122.820 -0.166 0.000 2.531 255 A HA 0.242 4.558 4.320 -0.008 0.000 0.236 255 A C -0.479 176.963 177.584 -0.238 0.000 1.062 255 A CA 0.366 52.162 52.037 -0.401 0.000 0.760 255 A CB -0.397 18.069 19.000 -0.889 0.000 0.995 255 A HN 0.901 nan 8.150 nan 0.000 0.501 256 N N -0.697 117.888 118.700 -0.191 0.000 2.367 256 N HA 0.219 4.954 4.740 -0.008 0.000 0.278 256 N C 0.152 175.788 175.510 0.210 0.000 1.117 256 N CA -0.645 52.479 53.050 0.123 0.000 0.867 256 N CB 0.849 39.381 38.487 0.076 0.000 1.649 256 N HN 0.618 nan 8.380 nan 0.000 0.479 257 H N 0.262 119.476 119.070 0.239 0.000 2.421 257 H HA -0.113 4.439 4.556 -0.007 0.000 0.298 257 H C 0.426 175.809 175.328 0.091 0.000 1.087 257 H CA 1.763 57.922 56.048 0.185 0.000 1.330 257 H CB 0.551 30.390 29.762 0.128 0.000 1.388 257 H HN 0.708 nan 8.280 nan 0.000 0.526 258 E N 0.680 120.894 120.200 0.024 0.000 2.058 258 E HA -0.197 4.148 4.350 -0.008 0.000 0.194 258 E C 2.229 178.794 176.600 -0.058 0.000 0.997 258 E CA 1.381 57.740 56.400 -0.067 0.000 0.801 258 E CB -0.183 29.509 29.700 -0.014 0.000 0.746 258 E HN 0.573 nan 8.360 nan 0.000 0.450 259 E N 0.272 120.460 120.200 -0.020 0.000 2.058 259 E HA -0.188 4.157 4.350 -0.008 0.000 0.194 259 E C 2.013 178.603 176.600 -0.017 0.000 0.997 259 E CA 1.467 57.852 56.400 -0.024 0.000 0.801 259 E CB 0.074 29.753 29.700 -0.036 0.000 0.746 259 E HN 0.106 nan 8.360 nan 0.000 0.450 260 V N 1.528 121.448 119.914 0.009 0.000 2.287 260 V HA -0.287 3.828 4.120 -0.008 0.000 0.248 260 V C 2.580 178.689 176.094 0.024 0.000 1.053 260 V CA 1.656 63.987 62.300 0.052 0.000 1.027 260 V CB -0.527 31.406 31.823 0.183 0.000 0.646 260 V HN 0.337 nan 8.190 nan 0.000 0.447 261 L N -0.220 120.963 121.223 -0.067 0.000 2.042 261 L HA -0.232 4.103 4.340 -0.008 0.000 0.210 261 L C 2.680 179.525 176.870 -0.041 0.000 1.076 261 L CA 1.975 56.757 54.840 -0.097 0.000 0.749 261 L CB -0.529 41.379 42.059 -0.251 0.000 0.893 261 L HN 0.380 nan 8.230 nan 0.000 0.432 262 E N 0.293 120.467 120.200 -0.043 0.000 2.077 262 E HA -0.208 4.137 4.350 -0.008 0.000 0.193 262 E C 2.098 178.696 176.600 -0.002 0.000 0.989 262 E CA 1.533 57.920 56.400 -0.020 0.000 0.800 262 E CB -0.136 29.552 29.700 -0.021 0.000 0.746 262 E HN 0.382 nan 8.360 nan 0.000 0.452 263 A N 0.104 122.927 122.820 0.004 0.000 1.902 263 A HA -0.055 4.260 4.320 -0.008 0.000 0.217 263 A C 2.462 180.065 177.584 0.031 0.000 1.181 263 A CA 1.811 53.858 52.037 0.016 0.000 0.623 263 A CB -1.304 17.707 19.000 0.018 0.000 0.818 263 A HN 0.415 nan 8.150 nan 0.000 0.443 264 G N -0.541 108.283 108.800 0.041 0.000 2.418 264 G HA2 -0.248 3.708 3.960 -0.008 0.000 0.217 264 G HA3 -0.248 3.708 3.960 -0.008 0.000 0.217 264 G C 1.649 176.578 174.900 0.049 0.000 1.158 264 G CA 1.195 46.331 45.100 0.059 0.000 0.771 264 G HN 0.567 nan 8.290 nan 0.000 0.545 265 K N -0.326 120.093 120.400 0.031 0.000 2.026 265 K HA -0.109 4.206 4.320 -0.008 0.000 0.208 265 K C 2.699 179.315 176.600 0.026 0.000 1.048 265 K CA 1.268 57.571 56.287 0.026 0.000 0.929 265 K CB -0.047 32.460 32.500 0.011 0.000 0.713 265 K HN 0.148 nan 8.250 nan 0.000 0.439 266 Q N -0.455 119.358 119.800 0.022 0.000 2.119 266 Q HA -0.088 4.247 4.340 -0.008 0.000 0.201 266 Q C 1.927 177.944 176.000 0.028 0.000 0.972 266 Q CA 1.524 57.339 55.803 0.019 0.000 0.847 266 Q CB -0.115 28.631 28.738 0.013 0.000 0.903 266 Q HN 0.386 nan 8.270 nan 0.000 0.433 267 A N 0.478 123.322 122.820 0.039 0.000 2.123 267 A HA 0.225 4.541 4.320 -0.008 0.000 0.214 267 A C 2.237 179.863 177.584 0.070 0.000 1.152 267 A CA 0.993 53.060 52.037 0.051 0.000 0.728 267 A CB -0.279 18.755 19.000 0.056 0.000 0.814 267 A HN 0.294 nan 8.150 nan 0.000 0.464 268 A N -0.506 122.355 122.820 0.068 0.000 1.892 268 A HA -0.264 4.051 4.320 -0.008 0.000 0.218 268 A C 2.179 179.812 177.584 0.082 0.000 1.188 268 A CA 1.853 53.939 52.037 0.081 0.000 0.631 268 A CB -0.530 18.509 19.000 0.064 0.000 0.822 268 A HN 0.489 nan 8.150 nan 0.000 0.447 269 Q N -0.067 119.769 119.800 0.060 0.000 2.124 269 Q HA -0.203 4.133 4.340 -0.008 0.000 0.202 269 Q C 2.135 178.175 176.000 0.067 0.000 0.977 269 Q CA 2.119 57.954 55.803 0.054 0.000 0.850 269 Q CB -0.238 28.520 28.738 0.032 0.000 0.901 269 Q HN 0.767 nan 8.270 nan 0.000 0.429 270 K N 0.047 120.487 120.400 0.067 0.000 2.062 270 K HA -0.071 4.245 4.320 -0.008 0.000 0.205 270 K C 2.315 179.010 176.600 0.157 0.000 1.051 270 K CA 0.638 56.972 56.287 0.078 0.000 0.941 270 K CB -0.064 32.466 32.500 0.049 0.000 0.719 270 K HN 0.212 nan 8.250 nan 0.000 0.440 271 L N 0.850 122.174 121.223 0.169 0.000 2.046 271 L HA -0.175 4.161 4.340 -0.008 0.000 0.208 271 L C 2.275 179.325 176.870 0.301 0.000 1.077 271 L CA 1.465 56.462 54.840 0.262 0.000 0.747 271 L CB -0.387 41.840 42.059 0.280 0.000 0.896 271 L HN 0.270 nan 8.230 nan 0.000 0.432 272 E N -0.327 119.993 120.200 0.201 0.000 2.072 272 E HA -0.276 4.070 4.350 -0.008 0.000 0.191 272 E C 2.169 178.861 176.600 0.153 0.000 0.985 272 E CA 1.007 57.502 56.400 0.158 0.000 0.801 272 E CB -0.067 29.696 29.700 0.104 0.000 0.750 272 E HN 0.445 nan 8.360 nan 0.000 0.452 273 Q N 0.177 120.067 119.800 0.149 0.000 2.061 273 Q HA -0.223 4.112 4.340 -0.008 0.000 0.204 273 Q C 2.064 178.193 176.000 0.214 0.000 0.984 273 Q CA 1.368 57.252 55.803 0.136 0.000 0.846 273 Q CB -0.164 28.630 28.738 0.094 0.000 0.902 273 Q HN 0.235 nan 8.270 nan 0.000 0.421 274 F N 0.670 120.678 119.950 0.096 0.000 2.102 274 F HA -0.195 4.328 4.527 -0.008 0.000 0.298 274 F C 2.038 177.927 175.800 0.147 0.000 1.105 274 F CA 1.292 59.369 58.000 0.129 0.000 1.239 274 F CB -0.691 38.399 39.000 0.150 0.000 0.991 274 F HN -0.076 nan 8.300 nan 0.000 0.474 275 V N -0.533 119.461 119.914 0.133 0.000 2.343 275 V HA -0.302 3.813 4.120 -0.008 0.000 0.247 275 V C 2.725 178.807 176.094 -0.019 0.000 1.051 275 V CA 1.993 64.312 62.300 0.031 0.000 1.036 275 V CB -1.249 30.664 31.823 0.150 0.000 0.654 275 V HN 0.525 nan 8.190 nan 0.000 0.451 276 S N -0.174 115.547 115.700 0.034 0.000 2.359 276 S HA -0.182 4.283 4.470 -0.008 0.000 0.224 276 S C 1.933 176.528 174.600 -0.009 0.000 1.035 276 S CA 1.861 60.070 58.200 0.014 0.000 1.018 276 S CB -0.368 62.853 63.200 0.036 0.000 0.876 276 S HN 0.531 nan 8.310 nan 0.000 0.448 277 L N 0.754 121.982 121.223 0.009 0.000 2.217 277 L HA 0.038 4.374 4.340 -0.008 0.000 0.211 277 L C 2.368 179.201 176.870 -0.062 0.000 1.107 277 L CA 0.674 55.514 54.840 0.001 0.000 0.783 277 L CB -0.431 41.666 42.059 0.063 0.000 0.919 277 L HN 0.335 nan 8.230 nan 0.000 0.442 278 L N -1.028 120.102 121.223 -0.156 0.000 2.201 278 L HA -0.185 4.151 4.340 -0.008 0.000 0.212 278 L C 2.656 179.405 176.870 -0.201 0.000 1.105 278 L CA 0.498 55.179 54.840 -0.264 0.000 0.775 278 L CB -0.345 41.415 42.059 -0.498 0.000 0.913 278 L HN 0.317 nan 8.230 nan 0.000 0.440 279 M N -0.296 119.224 119.600 -0.134 0.000 2.143 279 M HA -0.251 4.224 4.480 -0.008 0.000 0.258 279 M C 2.573 178.824 176.300 -0.083 0.000 1.071 279 M CA 2.056 57.297 55.300 -0.098 0.000 1.088 279 M CB -1.341 31.222 32.600 -0.062 0.000 1.360 279 M HN 0.329 nan 8.290 nan 0.000 0.404 280 A N -0.781 121.998 122.820 -0.069 0.000 2.024 280 A HA -0.109 4.207 4.320 -0.008 0.000 0.220 280 A C 2.411 179.960 177.584 -0.059 0.000 1.164 280 A CA 2.023 54.030 52.037 -0.050 0.000 0.643 280 A CB -0.650 18.329 19.000 -0.034 0.000 0.806 280 A HN 0.510 nan 8.150 nan 0.000 0.451 281 S N -0.749 114.897 115.700 -0.089 0.000 2.558 281 S HA 0.239 4.704 4.470 -0.008 0.000 0.217 281 S C 0.577 175.117 174.600 -0.100 0.000 0.975 281 S CA -0.257 57.886 58.200 -0.094 0.000 0.912 281 S CB -0.289 62.835 63.200 -0.126 0.000 0.776 281 S HN 0.489 nan 8.310 nan 0.000 0.526 282 I N 3.279 123.786 120.570 -0.105 0.000 2.556 282 I HA 0.147 4.312 4.170 -0.008 0.000 0.284 282 I C -2.368 173.718 176.117 -0.052 0.000 1.114 282 I CA -2.259 58.989 61.300 -0.086 0.000 1.418 282 I CB 0.347 38.295 38.000 -0.086 0.000 1.394 282 I HN -0.091 nan 8.210 nan 0.000 0.552 283 P HA 0.039 nan 4.420 nan 0.000 0.266 283 P C -0.530 176.758 177.300 -0.020 0.000 1.195 283 P CA 0.007 63.093 63.100 -0.023 0.000 0.768 283 P CB 0.505 32.196 31.700 -0.015 0.000 0.838 284 V N 0.000 119.905 119.914 -0.015 0.000 2.409 284 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 284 V CA 0.000 62.292 62.300 -0.012 0.000 1.235 284 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556