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 3kbv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYQPTPEDR FTFGLWTVGW QGRDPFGDAT RRALDPVESV RRLAELGAHG DATA SEQUENCE VTFHDDDLIP FGSSDSEREE HVKRFRQALD DTGMKVPMAT TNLFTHPVFK DATA SEQUENCE DGGFTANDRD VRRYALRKTI RNIDLAVELG AETYVAWGGR EGAESGGAKD DATA SEQUENCE VRDALDRMKE AFDLLGEYVT SQGYDIRFAI EPKPNEPRGD ILLPTVGHAL DATA SEQUENCE AFIERLERPE LYGVNPEVGH EQMAGLNFPH GIAQALWAGK LFHIDLNGQN DATA SEQUENCE GIKYDQDLRF GAGDLRAAFW LVDLLESAGY SGPRHFDFKP PRTEDFDGVW DATA SEQUENCE ASAAGCMRNY LILKERAAAF RADPEVQEAL RASRLDELAR PTAADGLQAL DATA SEQUENCE LDDRSAFEEF DVDAAAARGM AFERLDQLAM DHLLGARG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.971 176.300 -0.548 0.000 1.140 1 M CA 0.000 55.105 55.300 -0.326 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 N N 1.705 120.053 118.700 -0.587 0.000 2.321 2 N HA 0.600 5.342 4.740 0.004 0.000 0.299 2 N C -1.889 173.303 175.510 -0.530 0.000 1.048 2 N CA -0.466 52.315 53.050 -0.449 0.000 0.836 2 N CB 1.414 39.800 38.487 -0.168 0.000 1.269 2 N HN 0.688 nan 8.380 nan 0.000 0.486 3 Y N 0.752 121.090 120.300 0.065 0.000 2.525 3 Y HA 0.307 4.859 4.550 0.005 0.000 0.365 3 Y C 0.315 176.273 175.900 0.097 0.000 0.929 3 Y CA -0.565 57.588 58.100 0.088 0.000 1.196 3 Y CB 0.366 38.874 38.460 0.080 0.000 1.232 3 Y HN 0.303 nan 8.280 nan 0.000 0.613 4 Q N 3.849 123.753 119.800 0.174 0.000 2.274 4 Q HA 0.305 4.647 4.340 0.004 0.000 0.256 4 Q C -2.628 173.488 176.000 0.193 0.000 0.927 4 Q CA -1.781 54.113 55.803 0.152 0.000 0.939 4 Q CB 1.683 30.477 28.738 0.092 0.000 1.201 4 Q HN 0.228 nan 8.270 nan 0.000 0.426 5 P HA 0.208 nan 4.420 nan 0.000 0.277 5 P C -0.853 176.578 177.300 0.220 0.000 1.240 5 P CA -0.160 63.133 63.100 0.321 0.000 0.798 5 P CB 1.033 33.000 31.700 0.445 0.000 0.979 6 T N -2.405 112.259 114.554 0.183 0.000 2.907 6 T HA 0.424 4.776 4.350 0.004 0.000 0.292 6 T C -2.220 172.546 174.700 0.111 0.000 1.043 6 T CA -2.304 59.869 62.100 0.122 0.000 1.003 6 T CB 1.310 70.221 68.868 0.071 0.000 1.084 6 T HN -0.000 nan 8.240 nan 0.000 0.483 7 P HA -0.128 nan 4.420 nan 0.000 0.218 7 P C 1.145 178.481 177.300 0.060 0.000 1.146 7 P CA 1.127 64.321 63.100 0.157 0.000 0.820 7 P CB 0.067 31.860 31.700 0.154 0.000 0.778 8 E N -0.950 119.246 120.200 -0.007 0.000 2.401 8 E HA -0.151 4.201 4.350 0.004 0.000 0.199 8 E C 0.956 177.426 176.600 -0.217 0.000 1.023 8 E CA 0.547 56.888 56.400 -0.099 0.000 0.859 8 E CB -0.325 29.340 29.700 -0.058 0.000 0.780 8 E HN 0.351 nan 8.360 nan 0.000 0.523 9 D N 0.143 120.385 120.400 -0.264 0.000 2.355 9 D HA -0.020 4.622 4.640 0.004 0.000 0.218 9 D C 0.319 176.127 176.300 -0.820 0.000 1.004 9 D CA 0.221 53.885 54.000 -0.562 0.000 0.880 9 D CB 0.293 40.684 40.800 -0.682 0.000 0.911 9 D HN -0.009 nan 8.370 nan 0.000 0.528 10 R N -0.050 120.113 120.500 -0.562 0.000 3.531 10 R HA -0.175 4.167 4.340 0.004 0.000 0.280 10 R C -0.829 175.275 176.300 -0.327 0.000 1.130 10 R CA 0.232 55.988 56.100 -0.573 0.000 0.757 10 R CB -2.436 27.494 30.300 -0.616 0.000 1.218 10 R HN 0.113 nan 8.270 nan 0.000 0.454 11 F N 0.729 120.668 119.950 -0.018 0.000 2.427 11 F HA 0.275 4.803 4.527 0.002 0.000 0.352 11 F C 1.566 177.438 175.800 0.120 0.000 1.100 11 F CA 0.156 58.153 58.000 -0.006 0.000 1.191 11 F CB 1.074 40.181 39.000 0.178 0.000 1.128 11 F HN 0.018 nan 8.300 nan 0.000 0.533 12 T N 0.026 114.675 114.554 0.158 0.000 2.906 12 T HA 0.828 5.180 4.350 0.004 0.000 0.295 12 T C -1.125 173.608 174.700 0.054 0.000 1.075 12 T CA -0.850 61.412 62.100 0.271 0.000 1.005 12 T CB 1.794 70.861 68.868 0.332 0.000 1.136 12 T HN 0.173 nan 8.240 nan 0.000 0.498 13 F N -0.352 119.762 119.950 0.273 0.000 2.591 13 F HA 0.665 5.193 4.527 0.003 0.000 0.309 13 F C 0.770 176.576 175.800 0.010 0.000 1.098 13 F CA -0.827 57.234 58.000 0.101 0.000 0.937 13 F CB 2.205 41.306 39.000 0.168 0.000 1.250 13 F HN 1.052 nan 8.300 nan 0.000 0.447 14 G N 2.187 110.853 108.800 -0.224 0.000 2.467 14 G HA2 0.370 4.333 3.960 0.004 0.000 0.257 14 G HA3 0.370 4.333 3.960 0.004 0.000 0.257 14 G C 0.838 175.489 174.900 -0.415 0.000 1.227 14 G CA -0.535 44.063 45.100 -0.837 0.000 0.835 14 G HN 0.815 nan 8.290 nan 0.000 0.556 15 L N 0.517 121.760 121.223 0.033 0.000 2.127 15 L HA -0.121 4.221 4.340 0.004 0.000 0.211 15 L C 2.530 179.539 176.870 0.231 0.000 1.089 15 L CA 1.635 56.611 54.840 0.226 0.000 0.757 15 L CB -0.288 41.988 42.059 0.361 0.000 0.899 15 L HN 0.943 nan 8.230 nan 0.000 0.434 16 W N -0.230 121.246 121.300 0.294 0.000 2.825 16 W HA -0.037 4.626 4.660 0.004 0.000 0.243 16 W C 2.185 178.815 176.519 0.186 0.000 1.293 16 W CA 0.838 58.341 57.345 0.262 0.000 1.403 16 W CB -1.205 28.449 29.460 0.323 0.000 1.134 16 W HN 0.063 nan 8.180 nan 0.000 0.666 17 T N -0.614 113.749 114.554 -0.318 0.000 2.815 17 T HA -0.164 4.188 4.350 0.004 0.000 0.244 17 T C 1.869 176.412 174.700 -0.261 0.000 1.040 17 T CA 1.921 63.812 62.100 -0.348 0.000 1.176 17 T CB -1.185 67.449 68.868 -0.390 0.000 0.880 17 T HN 0.284 nan 8.240 nan 0.000 0.414 18 V N 0.236 120.045 119.914 -0.175 0.000 2.867 18 V HA 0.274 4.396 4.120 0.004 0.000 0.260 18 V C 2.445 178.503 176.094 -0.059 0.000 1.099 18 V CA 1.455 63.639 62.300 -0.192 0.000 1.122 18 V CB -1.590 30.114 31.823 -0.199 0.000 0.708 18 V HN 0.637 nan 8.190 nan 0.000 0.490 19 G N -1.239 107.606 108.800 0.074 0.000 3.141 19 G HA2 -0.025 3.937 3.960 0.004 0.000 0.218 19 G HA3 -0.025 3.937 3.960 0.004 0.000 0.218 19 G C 0.180 175.215 174.900 0.225 0.000 1.170 19 G CA -0.404 44.794 45.100 0.164 0.000 0.769 19 G HN 0.639 nan 8.290 nan 0.000 0.546 20 W N 1.756 123.064 121.300 0.014 0.000 2.381 20 W HA 0.270 4.932 4.660 0.003 0.000 0.321 20 W C 1.030 177.551 176.519 0.004 0.000 1.407 20 W CA -0.486 56.876 57.345 0.029 0.000 1.274 20 W CB 0.667 30.119 29.460 -0.015 0.000 1.310 20 W HN 0.156 nan 8.180 nan 0.000 0.551 21 Q N 4.170 123.737 119.800 -0.389 0.000 2.451 21 Q HA 0.132 4.474 4.340 0.004 0.000 0.206 21 Q C 1.560 177.078 176.000 -0.804 0.000 0.947 21 Q CA 0.775 56.315 55.803 -0.438 0.000 0.937 21 Q CB 0.207 28.802 28.738 -0.239 0.000 1.025 21 Q HN 0.987 nan 8.270 nan 0.000 0.511 22 G N 1.806 109.555 108.800 -1.752 0.000 2.144 22 G HA2 -0.280 3.683 3.960 0.004 0.000 0.218 22 G HA3 -0.280 3.683 3.960 0.004 0.000 0.218 22 G C -0.032 174.293 174.900 -0.959 0.000 0.988 22 G CA -0.201 43.827 45.100 -1.787 0.000 0.659 22 G HN 0.254 nan 8.290 nan 0.000 0.522 23 R N 0.942 121.031 120.500 -0.687 0.000 2.401 23 R HA 0.469 4.811 4.340 0.004 0.000 0.299 23 R C 0.161 176.521 176.300 0.099 0.000 1.064 23 R CA 0.560 56.547 56.100 -0.188 0.000 1.000 23 R CB 0.297 30.535 30.300 -0.102 0.000 0.973 23 R HN 0.466 nan 8.270 nan 0.000 0.438 24 D N 4.226 124.693 120.400 0.111 0.000 2.687 24 D HA 0.301 4.943 4.640 0.004 0.000 0.264 24 D C -2.021 174.313 176.300 0.057 0.000 1.091 24 D CA -1.588 52.539 54.000 0.211 0.000 1.123 24 D CB 0.913 41.889 40.800 0.293 0.000 1.407 24 D HN 0.227 nan 8.370 nan 0.000 0.591 25 P HA 0.088 nan 4.420 nan 0.000 0.233 25 P C 0.286 177.231 177.300 -0.591 0.000 1.167 25 P CA 0.647 63.543 63.100 -0.340 0.000 0.770 25 P CB -0.033 31.369 31.700 -0.496 0.000 0.837 26 F N -0.305 119.634 119.950 -0.018 0.000 2.661 26 F HA 0.507 5.036 4.527 0.003 0.000 0.306 26 F C 1.335 177.120 175.800 -0.026 0.000 1.094 26 F CA -0.159 57.825 58.000 -0.026 0.000 1.254 26 F CB 0.690 39.667 39.000 -0.039 0.000 1.040 26 F HN -0.090 nan 8.300 nan 0.000 0.562 27 G N -0.939 107.911 108.800 0.083 0.000 2.646 27 G HA2 0.335 4.298 3.960 0.004 0.000 0.291 27 G HA3 0.335 4.298 3.960 0.004 0.000 0.291 27 G C -1.749 173.140 174.900 -0.020 0.000 1.445 27 G CA -0.755 44.366 45.100 0.035 0.000 0.814 27 G HN -0.238 nan 8.290 nan 0.000 0.495 28 D N 0.146 120.522 120.400 -0.040 0.000 2.371 28 D HA 0.496 5.138 4.640 0.004 0.000 0.242 28 D C 1.039 177.267 176.300 -0.120 0.000 1.218 28 D CA 0.456 54.414 54.000 -0.068 0.000 0.945 28 D CB 1.289 42.054 40.800 -0.057 0.000 1.137 28 D HN 0.627 nan 8.370 nan 0.000 0.464 29 A N 0.036 122.769 122.820 -0.144 0.000 2.498 29 A HA 0.254 4.576 4.320 0.004 0.000 0.239 29 A C 1.107 178.570 177.584 -0.202 0.000 1.068 29 A CA 0.292 52.198 52.037 -0.218 0.000 0.766 29 A CB -0.013 18.878 19.000 -0.182 0.000 1.003 29 A HN 0.613 nan 8.150 nan 0.000 0.497 30 T N -0.583 113.814 114.554 -0.263 0.000 3.044 30 T HA 0.326 4.678 4.350 0.004 0.000 0.260 30 T C 0.583 175.126 174.700 -0.261 0.000 1.019 30 T CA -0.042 61.923 62.100 -0.224 0.000 0.921 30 T CB 0.011 68.747 68.868 -0.220 0.000 1.053 30 T HN 0.648 nan 8.240 nan 0.000 0.533 31 R N 1.407 121.730 120.500 -0.295 0.000 2.744 31 R HA 0.553 4.896 4.340 0.004 0.000 0.279 31 R C -0.354 175.861 176.300 -0.141 0.000 0.977 31 R CA -1.062 54.831 56.100 -0.346 0.000 0.906 31 R CB 2.308 32.276 30.300 -0.555 0.000 1.197 31 R HN 0.374 nan 8.270 nan 0.000 0.463 32 R N 1.040 121.545 120.500 0.009 0.000 2.707 32 R HA 0.465 4.807 4.340 0.004 0.000 0.270 32 R C -0.239 176.197 176.300 0.227 0.000 1.083 32 R CA -0.344 55.836 56.100 0.135 0.000 1.182 32 R CB 0.408 30.822 30.300 0.191 0.000 1.084 32 R HN 0.544 nan 8.270 nan 0.000 0.528 33 A N 2.426 125.331 122.820 0.142 0.000 2.445 33 A HA 0.275 4.597 4.320 0.004 0.000 0.242 33 A C 0.004 177.676 177.584 0.148 0.000 1.075 33 A CA -0.511 51.609 52.037 0.138 0.000 0.777 33 A CB 0.226 19.284 19.000 0.096 0.000 1.013 33 A HN 0.625 nan 8.150 nan 0.000 0.493 34 L N 1.583 122.885 121.223 0.132 0.000 2.295 34 L HA 0.244 4.586 4.340 0.004 0.000 0.285 34 L C -0.084 176.840 176.870 0.090 0.000 1.035 34 L CA -0.815 54.066 54.840 0.069 0.000 0.806 34 L CB 1.438 43.542 42.059 0.076 0.000 1.214 34 L HN 0.768 nan 8.230 nan 0.000 0.426 35 D N 4.982 125.425 120.400 0.072 0.000 2.417 35 D HA 0.072 4.714 4.640 0.004 0.000 0.250 35 D C -1.673 174.700 176.300 0.122 0.000 1.166 35 D CA -1.703 52.353 54.000 0.093 0.000 0.881 35 D CB 1.579 42.423 40.800 0.074 0.000 1.164 35 D HN 0.179 nan 8.370 nan 0.000 0.467 36 P HA -0.176 nan 4.420 nan 0.000 0.216 36 P C 1.517 178.963 177.300 0.243 0.000 1.150 36 P CA 0.614 63.833 63.100 0.199 0.000 0.843 36 P CB 0.266 32.059 31.700 0.154 0.000 0.787 37 V N -0.213 119.820 119.914 0.199 0.000 2.407 37 V HA -0.241 3.881 4.120 0.004 0.000 0.248 37 V C 2.432 178.572 176.094 0.076 0.000 1.055 37 V CA 1.824 64.209 62.300 0.141 0.000 1.049 37 V CB -1.065 30.819 31.823 0.102 0.000 0.662 37 V HN 0.172 nan 8.190 nan 0.000 0.455 38 E N -0.043 120.197 120.200 0.068 0.000 2.077 38 E HA -0.175 4.177 4.350 0.004 0.000 0.193 38 E C 2.412 179.029 176.600 0.029 0.000 0.989 38 E CA 1.518 57.931 56.400 0.022 0.000 0.800 38 E CB -0.087 29.625 29.700 0.020 0.000 0.746 38 E HN 0.571 nan 8.360 nan 0.000 0.452 39 S N -0.189 115.588 115.700 0.128 0.000 2.368 39 S HA -0.137 4.335 4.470 0.004 0.000 0.225 39 S C 2.066 176.726 174.600 0.101 0.000 1.030 39 S CA 0.963 59.285 58.200 0.203 0.000 0.999 39 S CB -0.146 63.212 63.200 0.263 0.000 0.844 39 S HN 0.096 nan 8.310 nan 0.000 0.459 40 V N 2.155 122.134 119.914 0.108 0.000 2.287 40 V HA -0.214 3.909 4.120 0.004 0.000 0.248 40 V C 2.478 178.555 176.094 -0.030 0.000 1.053 40 V CA 1.748 64.082 62.300 0.056 0.000 1.027 40 V CB -0.625 31.212 31.823 0.022 0.000 0.646 40 V HN 0.388 nan 8.190 nan 0.000 0.447 41 R N -0.456 120.009 120.500 -0.059 0.000 2.073 41 R HA -0.099 4.243 4.340 0.004 0.000 0.234 41 R C 2.567 178.752 176.300 -0.190 0.000 1.134 41 R CA 1.196 57.232 56.100 -0.106 0.000 0.952 41 R CB -0.362 29.879 30.300 -0.098 0.000 0.850 41 R HN 0.395 nan 8.270 nan 0.000 0.433 42 R N 0.848 121.163 120.500 -0.308 0.000 2.075 42 R HA -0.065 4.277 4.340 0.004 0.000 0.232 42 R C 2.358 178.374 176.300 -0.473 0.000 1.126 42 R CA 1.102 56.841 56.100 -0.603 0.000 0.963 42 R CB -0.677 28.844 30.300 -1.299 0.000 0.858 42 R HN 0.289 nan 8.270 nan 0.000 0.435 43 L N 0.343 121.400 121.223 -0.277 0.000 2.093 43 L HA -0.108 4.234 4.340 0.004 0.000 0.208 43 L C 2.656 179.492 176.870 -0.057 0.000 1.085 43 L CA 1.209 55.968 54.840 -0.134 0.000 0.755 43 L CB -0.635 41.412 42.059 -0.020 0.000 0.904 43 L HN 0.148 nan 8.230 nan 0.000 0.435 44 A N -0.030 122.756 122.820 -0.057 0.000 1.902 44 A HA -0.222 4.101 4.320 0.004 0.000 0.217 44 A C 2.143 179.704 177.584 -0.038 0.000 1.181 44 A CA 1.606 53.628 52.037 -0.025 0.000 0.623 44 A CB -0.425 18.551 19.000 -0.041 0.000 0.818 44 A HN 0.453 nan 8.150 nan 0.000 0.443 45 E N -0.275 119.867 120.200 -0.096 0.000 2.204 45 E HA -0.105 4.248 4.350 0.004 0.000 0.195 45 E C 1.642 178.204 176.600 -0.062 0.000 0.990 45 E CA 0.796 57.142 56.400 -0.091 0.000 0.821 45 E CB -0.236 29.375 29.700 -0.149 0.000 0.750 45 E HN 0.634 nan 8.360 nan 0.000 0.477 46 L N -0.702 120.482 121.223 -0.064 0.000 2.478 46 L HA 0.054 4.396 4.340 0.004 0.000 0.223 46 L C 1.471 178.381 176.870 0.067 0.000 1.140 46 L CA 0.645 55.477 54.840 -0.012 0.000 0.842 46 L CB 0.080 42.119 42.059 -0.033 0.000 0.953 46 L HN 0.324 nan 8.230 nan 0.000 0.452 47 G N -0.453 108.402 108.800 0.090 0.000 2.168 47 G HA2 -0.173 3.789 3.960 0.004 0.000 0.197 47 G HA3 -0.173 3.789 3.960 0.004 0.000 0.197 47 G C 0.335 175.385 174.900 0.249 0.000 0.997 47 G CA -0.170 45.023 45.100 0.154 0.000 0.658 47 G HN 0.425 nan 8.290 nan 0.000 0.513 48 A N -0.365 122.613 122.820 0.264 0.000 2.425 48 A HA 0.605 4.927 4.320 0.004 0.000 0.242 48 A C 0.930 178.696 177.584 0.303 0.000 1.077 48 A CA 1.216 53.488 52.037 0.391 0.000 0.781 48 A CB 0.328 19.583 19.000 0.425 0.000 1.020 48 A HN 1.129 nan 8.150 nan 0.000 0.494 49 H N 0.598 119.797 119.070 0.215 0.000 2.448 49 H HA 0.370 4.928 4.556 0.004 0.000 0.292 49 H C 0.834 176.235 175.328 0.123 0.000 1.035 49 H CA 1.661 57.779 56.048 0.117 0.000 1.349 49 H CB 0.236 30.029 29.762 0.052 0.000 1.425 49 H HN 0.933 nan 8.280 nan 0.000 0.539 50 G N -0.971 107.902 108.800 0.121 0.000 2.488 50 G HA2 0.439 4.402 3.960 0.004 0.000 0.301 50 G HA3 0.439 4.402 3.960 0.004 0.000 0.301 50 G C -1.525 173.523 174.900 0.247 0.000 1.339 50 G CA -0.326 44.813 45.100 0.065 0.000 0.803 50 G HN 0.571 nan 8.290 nan 0.000 0.482 51 V N -2.402 117.663 119.914 0.252 0.000 3.102 51 V HA 0.988 5.110 4.120 0.004 0.000 0.312 51 V C 0.068 176.391 176.094 0.381 0.000 1.135 51 V CA -0.057 62.453 62.300 0.348 0.000 1.022 51 V CB 1.314 33.365 31.823 0.381 0.000 1.056 51 V HN 1.636 nan 8.190 nan 0.000 0.436 52 T N -0.330 114.458 114.554 0.390 0.000 2.907 52 T HA 0.937 5.289 4.350 0.004 0.000 0.290 52 T C -0.883 174.155 174.700 0.563 0.000 1.066 52 T CA -0.562 61.762 62.100 0.373 0.000 1.012 52 T CB 2.042 71.034 68.868 0.207 0.000 1.184 52 T HN 1.868 nan 8.240 nan 0.000 0.522 53 F N -1.672 118.486 119.950 0.347 0.000 2.654 53 F HA 0.726 5.255 4.527 0.003 0.000 0.308 53 F C -1.046 174.840 175.800 0.144 0.000 1.108 53 F CA -1.443 56.778 58.000 0.369 0.000 0.957 53 F CB 0.498 39.587 39.000 0.148 0.000 1.309 53 F HN 0.703 nan 8.300 nan 0.000 0.446 54 H N 1.524 120.760 119.070 0.277 0.000 2.511 54 H HA 0.211 4.769 4.556 0.003 0.000 0.346 54 H C 0.625 176.145 175.328 0.320 0.000 1.128 54 H CA 0.424 56.516 56.048 0.073 0.000 1.342 54 H CB 0.954 30.708 29.762 -0.012 0.000 1.470 54 H HN 0.705 nan 8.280 nan 0.000 0.546 55 D N 1.313 121.931 120.400 0.365 0.000 2.154 55 D HA -0.257 4.385 4.640 0.004 0.000 0.190 55 D C 0.731 177.179 176.300 0.247 0.000 1.003 55 D CA 1.707 55.919 54.000 0.353 0.000 0.849 55 D CB -0.266 40.680 40.800 0.244 0.000 0.942 55 D HN 0.542 nan 8.370 nan 0.000 0.446 56 D N 0.192 120.714 120.400 0.204 0.000 2.348 56 D HA -0.061 4.581 4.640 0.004 0.000 0.216 56 D C 1.227 177.610 176.300 0.138 0.000 0.970 56 D CA 0.585 54.675 54.000 0.151 0.000 0.889 56 D CB -0.183 40.687 40.800 0.118 0.000 0.912 56 D HN 0.332 nan 8.370 nan 0.000 0.524 57 D N -0.130 120.402 120.400 0.220 0.000 2.234 57 D HA -0.061 4.582 4.640 0.004 0.000 0.205 57 D C 1.984 178.330 176.300 0.077 0.000 0.962 57 D CA 0.293 54.425 54.000 0.220 0.000 0.855 57 D CB 0.274 41.318 40.800 0.406 0.000 0.951 57 D HN 0.215 nan 8.370 nan 0.000 0.500 58 L N -0.327 120.895 121.223 -0.001 0.000 2.286 58 L HA 0.250 4.592 4.340 0.004 0.000 0.203 58 L C 0.216 176.937 176.870 -0.249 0.000 1.068 58 L CA 0.702 55.404 54.840 -0.229 0.000 0.811 58 L CB 0.462 42.208 42.059 -0.522 0.000 0.989 58 L HN -0.233 nan 8.230 nan 0.000 0.467 59 I N 1.277 121.749 120.570 -0.164 0.000 2.390 59 I HA 0.336 4.508 4.170 0.004 0.000 0.283 59 I C -2.249 173.789 176.117 -0.131 0.000 1.016 59 I CA -1.933 59.232 61.300 -0.226 0.000 1.151 59 I CB 1.214 39.166 38.000 -0.081 0.000 1.293 59 I HN -0.027 nan 8.210 nan 0.000 0.458 60 P HA -0.073 nan 4.420 nan 0.000 0.264 60 P C -0.244 177.098 177.300 0.070 0.000 1.183 60 P CA -0.071 63.021 63.100 -0.014 0.000 0.763 60 P CB 0.267 31.952 31.700 -0.024 0.000 0.807 61 F N 2.903 122.866 119.950 0.022 0.000 2.623 61 F HA 0.185 4.714 4.527 0.003 0.000 0.386 61 F C 1.594 177.428 175.800 0.058 0.000 1.068 61 F CA 2.029 60.064 58.000 0.058 0.000 1.265 61 F CB -0.167 38.893 39.000 0.099 0.000 1.026 61 F HN 0.684 nan 8.300 nan 0.000 0.568 62 G N 2.947 111.412 108.800 -0.558 0.000 2.157 62 G HA2 -0.265 3.697 3.960 0.004 0.000 0.248 62 G HA3 -0.265 3.697 3.960 0.004 0.000 0.248 62 G C 0.265 175.090 174.900 -0.124 0.000 0.979 62 G CA 0.097 44.997 45.100 -0.334 0.000 0.650 62 G HN 0.841 nan 8.290 nan 0.000 0.529 63 S N 0.885 116.532 115.700 -0.088 0.000 2.560 63 S HA 0.495 4.967 4.470 0.004 0.000 0.284 63 S C 1.122 175.713 174.600 -0.014 0.000 1.327 63 S CA 0.330 58.524 58.200 -0.010 0.000 1.055 63 S CB 0.953 64.167 63.200 0.024 0.000 0.868 63 S HN 1.482 nan 8.310 nan 0.000 0.506 64 S N 2.362 118.071 115.700 0.015 0.000 2.584 64 S HA 0.118 4.591 4.470 0.004 0.000 0.270 64 S C 0.588 175.200 174.600 0.020 0.000 1.346 64 S CA -0.638 57.568 58.200 0.011 0.000 1.018 64 S CB 0.406 63.617 63.200 0.018 0.000 0.899 64 S HN 0.634 nan 8.310 nan 0.000 0.542 65 D N 1.152 121.560 120.400 0.015 0.000 2.221 65 D HA -0.105 4.537 4.640 0.004 0.000 0.204 65 D C 2.079 178.397 176.300 0.031 0.000 0.982 65 D CA 1.751 55.764 54.000 0.022 0.000 0.857 65 D CB -0.333 40.478 40.800 0.019 0.000 0.934 65 D HN 0.684 nan 8.370 nan 0.000 0.475 66 S N -0.231 115.485 115.700 0.027 0.000 2.421 66 S HA -0.020 4.452 4.470 0.004 0.000 0.224 66 S C 1.757 176.374 174.600 0.027 0.000 1.035 66 S CA 0.284 58.498 58.200 0.023 0.000 0.953 66 S CB 0.048 63.257 63.200 0.015 0.000 0.810 66 S HN 0.126 nan 8.310 nan 0.000 0.497 67 E N 1.043 121.268 120.200 0.042 0.000 2.110 67 E HA -0.159 4.193 4.350 0.004 0.000 0.193 67 E C 2.234 178.921 176.600 0.145 0.000 0.988 67 E CA 0.978 57.416 56.400 0.064 0.000 0.804 67 E CB -0.153 29.613 29.700 0.109 0.000 0.745 67 E HN 0.539 nan 8.360 nan 0.000 0.458 68 R N 1.268 121.848 120.500 0.134 0.000 2.103 68 R HA -0.228 4.114 4.340 0.004 0.000 0.234 68 R C 2.270 178.635 176.300 0.108 0.000 1.132 68 R CA 2.028 58.207 56.100 0.132 0.000 0.925 68 R CB -0.168 30.174 30.300 0.071 0.000 0.842 68 R HN 0.110 nan 8.270 nan 0.000 0.430 69 E N 0.016 120.255 120.200 0.064 0.000 2.114 69 E HA -0.283 4.070 4.350 0.004 0.000 0.199 69 E C 1.872 178.493 176.600 0.034 0.000 1.008 69 E CA 1.935 58.363 56.400 0.047 0.000 0.810 69 E CB -0.009 29.710 29.700 0.032 0.000 0.739 69 E HN 0.474 nan 8.360 nan 0.000 0.456 70 E N -1.084 119.116 120.200 0.001 0.000 2.072 70 E HA -0.185 4.167 4.350 0.004 0.000 0.191 70 E C 1.982 178.541 176.600 -0.069 0.000 0.985 70 E CA 1.170 57.533 56.400 -0.061 0.000 0.801 70 E CB -0.062 29.556 29.700 -0.137 0.000 0.750 70 E HN 0.421 nan 8.360 nan 0.000 0.452 71 H N -0.783 118.299 119.070 0.020 0.000 2.387 71 H HA -0.089 4.469 4.556 0.003 0.000 0.299 71 H C 2.075 177.420 175.328 0.029 0.000 1.090 71 H CA 1.321 57.378 56.048 0.016 0.000 1.332 71 H CB 0.179 29.935 29.762 -0.011 0.000 1.386 71 H HN -0.018 nan 8.280 nan 0.000 0.516 72 V N 0.866 120.865 119.914 0.141 0.000 2.358 72 V HA -0.251 3.871 4.120 0.004 0.000 0.246 72 V C 2.318 178.495 176.094 0.140 0.000 1.047 72 V CA 2.038 64.410 62.300 0.120 0.000 1.035 72 V CB -0.380 31.492 31.823 0.082 0.000 0.658 72 V HN 0.410 nan 8.190 nan 0.000 0.452 73 K N 0.479 120.930 120.400 0.086 0.000 2.057 73 K HA -0.185 4.137 4.320 0.004 0.000 0.207 73 K C 2.280 178.919 176.600 0.065 0.000 1.049 73 K CA 1.560 57.883 56.287 0.060 0.000 0.931 73 K CB -0.278 32.240 32.500 0.029 0.000 0.714 73 K HN 0.290 nan 8.250 nan 0.000 0.440 74 R N -0.574 119.970 120.500 0.074 0.000 2.091 74 R HA -0.154 4.188 4.340 0.004 0.000 0.238 74 R C 2.300 178.676 176.300 0.128 0.000 1.136 74 R CA 1.774 57.922 56.100 0.080 0.000 0.959 74 R CB -0.502 29.846 30.300 0.081 0.000 0.856 74 R HN 0.271 nan 8.270 nan 0.000 0.437 75 F N 1.431 121.383 119.950 0.002 0.000 2.113 75 F HA -0.140 4.389 4.527 0.004 0.000 0.297 75 F C 2.507 178.298 175.800 -0.014 0.000 1.103 75 F CA 1.474 59.468 58.000 -0.010 0.000 1.248 75 F CB -0.230 38.744 39.000 -0.042 0.000 0.999 75 F HN -0.225 nan 8.300 nan 0.000 0.475 76 R N 0.079 120.580 120.500 0.002 0.000 2.105 76 R HA -0.227 4.115 4.340 0.004 0.000 0.239 76 R C 2.303 178.539 176.300 -0.107 0.000 1.135 76 R CA 1.725 57.768 56.100 -0.095 0.000 0.967 76 R CB -0.492 29.808 30.300 -0.001 0.000 0.861 76 R HN 0.312 nan 8.270 nan 0.000 0.442 77 Q N -0.201 119.566 119.800 -0.055 0.000 2.119 77 Q HA -0.000 4.342 4.340 0.004 0.000 0.201 77 Q C 1.804 177.755 176.000 -0.081 0.000 0.972 77 Q CA 1.990 57.761 55.803 -0.052 0.000 0.847 77 Q CB -0.300 28.425 28.738 -0.021 0.000 0.903 77 Q HN 0.425 nan 8.270 nan 0.000 0.433 78 A N -0.129 122.630 122.820 -0.103 0.000 1.969 78 A HA -0.101 4.221 4.320 0.004 0.000 0.218 78 A C 2.034 179.511 177.584 -0.178 0.000 1.169 78 A CA 1.214 53.180 52.037 -0.119 0.000 0.635 78 A CB -0.627 18.314 19.000 -0.097 0.000 0.810 78 A HN 0.440 nan 8.150 nan 0.000 0.445 79 L N -0.660 120.396 121.223 -0.277 0.000 2.093 79 L HA -0.155 4.187 4.340 0.004 0.000 0.208 79 L C 1.963 178.742 176.870 -0.151 0.000 1.085 79 L CA 1.269 55.952 54.840 -0.262 0.000 0.755 79 L CB -0.594 41.267 42.059 -0.330 0.000 0.904 79 L HN 0.254 nan 8.230 nan 0.000 0.435 80 D N -0.021 120.305 120.400 -0.122 0.000 2.144 80 D HA -0.166 4.476 4.640 0.004 0.000 0.200 80 D C 1.752 178.013 176.300 -0.065 0.000 0.978 80 D CA 1.074 55.027 54.000 -0.079 0.000 0.833 80 D CB -0.174 40.590 40.800 -0.060 0.000 0.961 80 D HN 0.235 nan 8.370 nan 0.000 0.470 81 D N -0.677 119.683 120.400 -0.068 0.000 2.219 81 D HA -0.081 4.561 4.640 0.004 0.000 0.205 81 D C 1.980 178.246 176.300 -0.056 0.000 0.970 81 D CA 1.394 55.361 54.000 -0.055 0.000 0.851 81 D CB -0.056 40.712 40.800 -0.053 0.000 0.943 81 D HN 0.357 nan 8.370 nan 0.000 0.488 82 T N -4.885 109.628 114.554 -0.069 0.000 2.971 82 T HA 0.375 4.727 4.350 0.004 0.000 0.252 82 T C 1.657 176.323 174.700 -0.057 0.000 1.022 82 T CA 0.597 62.661 62.100 -0.061 0.000 0.980 82 T CB 0.966 69.793 68.868 -0.069 0.000 1.044 82 T HN 0.131 nan 8.240 nan 0.000 0.501 83 G N 1.887 110.647 108.800 -0.067 0.000 2.159 83 G HA2 -0.217 3.746 3.960 0.004 0.000 0.256 83 G HA3 -0.217 3.746 3.960 0.004 0.000 0.256 83 G C 0.120 174.967 174.900 -0.089 0.000 0.977 83 G CA 0.148 45.211 45.100 -0.062 0.000 0.652 83 G HN 0.469 nan 8.290 nan 0.000 0.531 84 M N 0.324 119.861 119.600 -0.105 0.000 2.238 84 M HA 0.348 4.830 4.480 0.004 0.000 0.347 84 M C 0.677 176.880 176.300 -0.162 0.000 1.173 84 M CA 0.347 55.570 55.300 -0.129 0.000 1.147 84 M CB 0.803 33.347 32.600 -0.093 0.000 1.547 84 M HN 0.017 nan 8.290 nan 0.000 0.455 85 K N 1.658 121.922 120.400 -0.226 0.000 2.211 85 K HA 0.644 4.966 4.320 0.004 0.000 0.237 85 K C -0.899 175.683 176.600 -0.030 0.000 1.002 85 K CA -0.740 55.448 56.287 -0.165 0.000 0.885 85 K CB 1.575 33.914 32.500 -0.269 0.000 1.136 85 K HN 0.430 nan 8.250 nan 0.000 0.448 86 V N 3.392 123.340 119.914 0.057 0.000 2.315 86 V HA 0.160 4.282 4.120 0.004 0.000 0.265 86 V C -2.004 174.181 176.094 0.151 0.000 1.019 86 V CA -1.147 61.264 62.300 0.183 0.000 0.824 86 V CB 1.163 33.181 31.823 0.324 0.000 1.072 86 V HN 0.550 nan 8.190 nan 0.000 0.448 87 P HA 0.095 nan 4.420 nan 0.000 0.235 87 P C 0.276 177.611 177.300 0.059 0.000 1.177 87 P CA 0.730 63.896 63.100 0.110 0.000 0.785 87 P CB 0.457 32.252 31.700 0.158 0.000 0.885 88 M N -0.395 119.214 119.600 0.016 0.000 2.470 88 M HA 0.676 5.158 4.480 0.004 0.000 0.285 88 M C -2.049 174.097 176.300 -0.257 0.000 1.213 88 M CA -0.958 54.249 55.300 -0.154 0.000 0.901 88 M CB 2.517 34.917 32.600 -0.334 0.000 1.718 88 M HN -0.165 nan 8.290 nan 0.000 0.469 89 A N 1.878 124.424 122.820 -0.457 0.000 2.569 89 A HA 0.935 5.257 4.320 0.004 0.000 0.290 89 A C -1.028 175.910 177.584 -1.078 0.000 1.136 89 A CA -0.437 51.101 52.037 -0.832 0.000 0.710 89 A CB 2.018 20.447 19.000 -0.952 0.000 1.303 89 A HN 0.877 nan 8.150 nan 0.000 0.413 90 T N -0.967 112.976 114.554 -1.018 0.000 2.762 90 T HA 0.679 5.031 4.350 0.004 0.000 0.301 90 T C -1.167 173.320 174.700 -0.355 0.000 1.299 90 T CA 0.015 61.591 62.100 -0.874 0.000 1.005 90 T CB 1.535 70.028 68.868 -0.626 0.000 1.377 90 T HN 0.908 nan 8.240 nan 0.000 0.504 91 T N 3.073 117.605 114.554 -0.036 0.000 2.855 91 T HA 0.464 4.816 4.350 0.004 0.000 0.281 91 T C -0.315 174.449 174.700 0.107 0.000 1.007 91 T CA -0.740 61.426 62.100 0.109 0.000 1.009 91 T CB 1.033 69.973 68.868 0.120 0.000 0.983 91 T HN 0.537 nan 8.240 nan 0.000 0.455 92 N N 3.056 121.746 118.700 -0.016 0.000 2.439 92 N HA 0.160 4.902 4.740 0.004 0.000 0.243 92 N C -0.420 174.774 175.510 -0.528 0.000 1.088 92 N CA -0.325 52.459 53.050 -0.443 0.000 0.940 92 N CB 0.043 38.178 38.487 -0.587 0.000 1.180 92 N HN 0.574 nan 8.380 nan 0.000 0.505 93 L N 4.568 125.428 121.223 -0.606 0.000 3.094 93 L HA 0.279 4.621 4.340 0.004 0.000 0.254 93 L C 0.050 176.530 176.870 -0.650 0.000 1.298 93 L CA -0.190 54.039 54.840 -1.018 0.000 1.050 93 L CB -0.383 41.083 42.059 -0.988 0.000 1.420 93 L HN 0.488 nan 8.230 nan 0.000 0.548 94 F N -5.340 114.485 119.950 -0.209 0.000 2.839 94 F HA 0.234 4.763 4.527 0.004 0.000 0.355 94 F C 1.633 177.475 175.800 0.070 0.000 0.904 94 F CA -0.210 57.744 58.000 -0.078 0.000 1.098 94 F CB -0.187 38.719 39.000 -0.156 0.000 0.982 94 F HN -0.256 nan 8.300 nan 0.000 0.600 95 T N -0.266 114.204 114.554 -0.140 0.000 2.809 95 T HA -0.054 4.298 4.350 0.004 0.000 0.260 95 T C 0.638 175.337 174.700 -0.002 0.000 1.039 95 T CA 1.098 63.198 62.100 -0.000 0.000 1.141 95 T CB -0.497 68.288 68.868 -0.138 0.000 0.869 95 T HN 0.270 nan 8.240 nan 0.000 0.437 96 H N 2.463 121.468 119.070 -0.109 0.000 2.928 96 H HA 0.041 4.599 4.556 0.003 0.000 0.338 96 H C -1.842 173.364 175.328 -0.203 0.000 1.047 96 H CA -1.593 54.285 56.048 -0.284 0.000 1.435 96 H CB 1.327 30.747 29.762 -0.570 0.000 1.428 96 H HN -0.023 nan 8.280 nan 0.000 0.590 97 P HA -0.189 nan 4.420 nan 0.000 0.218 97 P C 1.602 178.880 177.300 -0.037 0.000 1.146 97 P CA 0.662 63.668 63.100 -0.158 0.000 0.813 97 P CB 0.196 31.744 31.700 -0.253 0.000 0.778 98 V N -1.664 118.300 119.914 0.084 0.000 2.759 98 V HA -0.156 3.966 4.120 0.004 0.000 0.256 98 V C 1.144 177.060 176.094 -0.298 0.000 1.080 98 V CA 1.472 63.626 62.300 -0.243 0.000 1.101 98 V CB -1.092 30.395 31.823 -0.561 0.000 0.698 98 V HN -0.053 nan 8.190 nan 0.000 0.477 99 F N 0.965 120.948 119.950 0.054 0.000 2.664 99 F HA 0.218 4.747 4.527 0.004 0.000 0.301 99 F C 1.977 177.769 175.800 -0.013 0.000 1.126 99 F CA -0.008 57.997 58.000 0.008 0.000 1.373 99 F CB -0.674 38.316 39.000 -0.016 0.000 1.042 99 F HN 0.297 nan 8.300 nan 0.000 0.535 100 K N -0.439 120.020 120.400 0.098 0.000 2.280 100 K HA -0.192 4.130 4.320 0.004 0.000 0.202 100 K C 0.745 177.367 176.600 0.037 0.000 1.047 100 K CA 1.911 58.229 56.287 0.051 0.000 0.942 100 K CB -0.138 32.367 32.500 0.008 0.000 0.739 100 K HN 0.149 nan 8.250 nan 0.000 0.457 101 D N 0.324 120.752 120.400 0.047 0.000 2.462 101 D HA 0.207 4.849 4.640 0.004 0.000 0.221 101 D C -0.039 176.277 176.300 0.027 0.000 1.173 101 D CA 0.582 54.596 54.000 0.025 0.000 0.831 101 D CB 0.847 41.658 40.800 0.020 0.000 1.001 101 D HN 0.470 nan 8.370 nan 0.000 0.499 102 G N -1.948 106.883 108.800 0.052 0.000 2.423 102 G HA2 0.254 4.216 3.960 0.004 0.000 0.684 102 G HA3 0.254 4.216 3.960 0.004 0.000 0.684 102 G C 0.467 175.410 174.900 0.073 0.000 1.309 102 G CA -0.319 44.781 45.100 0.000 0.000 0.950 102 G HN 0.261 nan 8.290 nan 0.000 0.587 103 G N -1.326 107.416 108.800 -0.097 0.000 2.613 103 G HA2 0.433 4.395 3.960 0.004 0.000 0.218 103 G HA3 0.433 4.395 3.960 0.004 0.000 0.218 103 G C 1.332 176.267 174.900 0.059 0.000 1.508 103 G CA 1.072 46.109 45.100 -0.104 0.000 0.788 103 G HN 0.509 nan 8.290 nan 0.000 0.603 104 F N 2.254 122.136 119.950 -0.113 0.000 2.365 104 F HA 0.104 4.633 4.527 0.003 0.000 0.300 104 F C 2.594 178.357 175.800 -0.060 0.000 1.090 104 F CA 1.290 59.222 58.000 -0.114 0.000 1.408 104 F CB -0.606 38.274 39.000 -0.199 0.000 1.060 104 F HN 0.272 nan 8.300 nan 0.000 0.534 105 T N -2.789 111.835 114.554 0.117 0.000 3.252 105 T HA 0.644 4.996 4.350 0.004 0.000 0.286 105 T C 0.549 175.277 174.700 0.047 0.000 1.013 105 T CA -0.103 62.038 62.100 0.068 0.000 0.914 105 T CB -0.554 68.334 68.868 0.033 0.000 1.131 105 T HN 0.110 nan 8.240 nan 0.000 0.529 106 A N 1.865 124.725 122.820 0.066 0.000 2.561 106 A HA 0.283 4.605 4.320 0.004 0.000 0.234 106 A C 1.379 178.992 177.584 0.050 0.000 1.055 106 A CA -0.287 51.789 52.037 0.064 0.000 0.756 106 A CB 0.048 19.110 19.000 0.103 0.000 0.986 106 A HN 0.389 nan 8.150 nan 0.000 0.505 107 N N 0.829 119.550 118.700 0.034 0.000 2.188 107 N HA -0.071 4.671 4.740 0.004 0.000 0.184 107 N C -0.142 175.385 175.510 0.028 0.000 1.018 107 N CA 0.978 54.044 53.050 0.026 0.000 0.858 107 N CB -0.134 38.363 38.487 0.016 0.000 0.989 107 N HN 0.669 nan 8.380 nan 0.000 0.426 108 D N 0.639 121.058 120.400 0.031 0.000 2.371 108 D HA -0.009 4.633 4.640 0.004 0.000 0.256 108 D C 1.244 177.569 176.300 0.042 0.000 1.193 108 D CA 0.027 54.044 54.000 0.028 0.000 0.881 108 D CB 1.290 42.102 40.800 0.019 0.000 1.143 108 D HN 0.166 nan 8.370 nan 0.000 0.473 109 R N 2.639 123.160 120.500 0.034 0.000 2.120 109 R HA -0.158 4.185 4.340 0.004 0.000 0.234 109 R C 1.246 177.577 176.300 0.051 0.000 1.123 109 R CA 1.503 57.627 56.100 0.040 0.000 0.975 109 R CB 0.175 30.491 30.300 0.026 0.000 0.866 109 R HN 0.417 nan 8.270 nan 0.000 0.446 110 D N -0.188 120.237 120.400 0.041 0.000 2.178 110 D HA -0.121 4.521 4.640 0.004 0.000 0.202 110 D C 1.841 178.195 176.300 0.089 0.000 0.974 110 D CA 0.902 54.932 54.000 0.049 0.000 0.841 110 D CB -0.442 40.369 40.800 0.018 0.000 0.953 110 D HN 0.188 nan 8.370 nan 0.000 0.478 111 V N 1.037 121.003 119.914 0.086 0.000 2.358 111 V HA -0.202 3.920 4.120 0.004 0.000 0.246 111 V C 2.696 178.937 176.094 0.245 0.000 1.047 111 V CA 1.759 64.153 62.300 0.157 0.000 1.035 111 V CB -0.552 31.340 31.823 0.114 0.000 0.658 111 V HN 0.165 nan 8.190 nan 0.000 0.452 112 R N -0.001 120.604 120.500 0.175 0.000 2.105 112 R HA -0.157 4.185 4.340 0.004 0.000 0.239 112 R C 2.498 178.891 176.300 0.155 0.000 1.135 112 R CA 1.497 57.702 56.100 0.174 0.000 0.967 112 R CB -0.414 29.953 30.300 0.111 0.000 0.861 112 R HN 0.484 nan 8.270 nan 0.000 0.442 113 R N -0.337 120.239 120.500 0.126 0.000 2.075 113 R HA -0.159 4.183 4.340 0.004 0.000 0.232 113 R C 2.197 178.581 176.300 0.140 0.000 1.126 113 R CA 1.499 57.657 56.100 0.096 0.000 0.963 113 R CB -0.460 29.885 30.300 0.075 0.000 0.858 113 R HN 0.240 nan 8.270 nan 0.000 0.435 114 Y N 1.369 121.715 120.300 0.076 0.000 2.165 114 Y HA -0.230 4.322 4.550 0.004 0.000 0.286 114 Y C 2.210 178.213 175.900 0.170 0.000 1.155 114 Y CA 1.236 59.394 58.100 0.096 0.000 1.164 114 Y CB -0.424 38.081 38.460 0.076 0.000 0.978 114 Y HN 0.061 nan 8.280 nan 0.000 0.513 115 A N 0.239 123.186 122.820 0.212 0.000 1.908 115 A HA -0.179 4.143 4.320 0.004 0.000 0.218 115 A C 2.340 179.978 177.584 0.089 0.000 1.181 115 A CA 1.905 54.021 52.037 0.131 0.000 0.627 115 A CB -1.157 17.968 19.000 0.208 0.000 0.818 115 A HN 0.560 nan 8.150 nan 0.000 0.445 116 L N -1.066 120.216 121.223 0.099 0.000 2.056 116 L HA -0.169 4.173 4.340 0.004 0.000 0.207 116 L C 2.870 179.688 176.870 -0.087 0.000 1.078 116 L CA 1.066 55.901 54.840 -0.008 0.000 0.749 116 L CB -0.385 41.611 42.059 -0.106 0.000 0.901 116 L HN 0.280 nan 8.230 nan 0.000 0.433 117 R N 0.118 120.555 120.500 -0.104 0.000 2.096 117 R HA -0.176 4.166 4.340 0.004 0.000 0.235 117 R C 2.149 178.347 176.300 -0.169 0.000 1.127 117 R CA 1.131 57.150 56.100 -0.135 0.000 0.968 117 R CB -0.498 29.749 30.300 -0.088 0.000 0.861 117 R HN 0.357 nan 8.270 nan 0.000 0.440 118 K N 0.202 120.449 120.400 -0.256 0.000 2.097 118 K HA -0.086 4.236 4.320 0.004 0.000 0.206 118 K C 1.717 178.274 176.600 -0.071 0.000 1.049 118 K CA 1.576 57.734 56.287 -0.214 0.000 0.933 118 K CB 0.101 32.411 32.500 -0.317 0.000 0.717 118 K HN 0.041 nan 8.250 nan 0.000 0.442 119 T N 1.295 115.823 114.554 -0.042 0.000 2.737 119 T HA -0.066 4.286 4.350 0.004 0.000 0.265 119 T C 1.809 176.480 174.700 -0.049 0.000 1.038 119 T CA 1.282 63.402 62.100 0.033 0.000 1.144 119 T CB -0.099 68.841 68.868 0.120 0.000 0.866 119 T HN 0.160 nan 8.240 nan 0.000 0.434 120 I N 0.697 121.184 120.570 -0.138 0.000 2.226 120 I HA -0.173 3.999 4.170 0.004 0.000 0.245 120 I C 2.775 178.814 176.117 -0.130 0.000 1.100 120 I CA 1.196 62.338 61.300 -0.264 0.000 1.374 120 I CB -0.284 37.411 38.000 -0.507 0.000 1.057 120 I HN 0.113 nan 8.210 nan 0.000 0.413 121 R N 0.881 121.338 120.500 -0.073 0.000 2.117 121 R HA -0.247 4.095 4.340 0.004 0.000 0.243 121 R C 2.004 178.350 176.300 0.076 0.000 1.143 121 R CA 2.146 58.252 56.100 0.011 0.000 0.968 121 R CB -0.227 30.073 30.300 -0.001 0.000 0.863 121 R HN 0.279 nan 8.270 nan 0.000 0.444 122 N N -0.154 118.604 118.700 0.097 0.000 2.416 122 N HA 0.026 4.768 4.740 0.004 0.000 0.177 122 N C 1.486 177.115 175.510 0.198 0.000 1.036 122 N CA 0.594 53.768 53.050 0.208 0.000 0.901 122 N CB 0.105 38.773 38.487 0.301 0.000 0.976 122 N HN 0.226 nan 8.380 nan 0.000 0.444 123 I N 0.355 120.924 120.570 -0.002 0.000 2.226 123 I HA -0.254 3.918 4.170 0.004 0.000 0.245 123 I C 1.385 177.520 176.117 0.029 0.000 1.100 123 I CA 1.052 62.280 61.300 -0.119 0.000 1.374 123 I CB -0.242 37.677 38.000 -0.136 0.000 1.057 123 I HN 0.139 nan 8.210 nan 0.000 0.413 124 D N 0.720 121.203 120.400 0.138 0.000 2.104 124 D HA -0.202 4.440 4.640 0.004 0.000 0.194 124 D C 2.000 178.334 176.300 0.056 0.000 0.994 124 D CA 1.243 55.315 54.000 0.119 0.000 0.830 124 D CB -0.344 40.590 40.800 0.224 0.000 0.959 124 D HN 0.190 nan 8.370 nan 0.000 0.452 125 L N 0.673 121.976 121.223 0.134 0.000 2.093 125 L HA -0.035 4.307 4.340 0.004 0.000 0.208 125 L C 2.067 179.075 176.870 0.229 0.000 1.085 125 L CA 1.732 56.679 54.840 0.178 0.000 0.755 125 L CB -0.704 41.493 42.059 0.229 0.000 0.904 125 L HN -0.029 nan 8.230 nan 0.000 0.435 126 A N -1.033 121.941 122.820 0.257 0.000 1.902 126 A HA -0.145 4.178 4.320 0.004 0.000 0.217 126 A C 2.264 179.907 177.584 0.100 0.000 1.181 126 A CA 1.992 54.187 52.037 0.262 0.000 0.623 126 A CB -1.130 18.043 19.000 0.289 0.000 0.818 126 A HN 0.296 nan 8.150 nan 0.000 0.443 127 V N 0.013 119.884 119.914 -0.072 0.000 2.343 127 V HA -0.281 3.842 4.120 0.004 0.000 0.247 127 V C 2.508 178.545 176.094 -0.096 0.000 1.051 127 V CA 2.337 64.513 62.300 -0.207 0.000 1.036 127 V CB -0.711 30.720 31.823 -0.654 0.000 0.654 127 V HN 0.771 nan 8.190 nan 0.000 0.451 128 E N 0.078 120.252 120.200 -0.043 0.000 2.058 128 E HA -0.222 4.131 4.350 0.004 0.000 0.194 128 E C 1.958 178.588 176.600 0.050 0.000 0.997 128 E CA 1.361 57.769 56.400 0.014 0.000 0.801 128 E CB -0.127 29.601 29.700 0.047 0.000 0.746 128 E HN 0.575 nan 8.360 nan 0.000 0.450 129 L N -0.643 120.643 121.223 0.105 0.000 2.610 129 L HA 0.136 4.478 4.340 0.004 0.000 0.232 129 L C 1.337 178.269 176.870 0.103 0.000 1.149 129 L CA 0.455 55.375 54.840 0.134 0.000 0.872 129 L CB 0.137 42.349 42.059 0.255 0.000 0.992 129 L HN 0.464 nan 8.230 nan 0.000 0.447 130 G N -0.159 108.679 108.800 0.062 0.000 2.141 130 G HA2 -0.237 3.725 3.960 0.004 0.000 0.231 130 G HA3 -0.237 3.725 3.960 0.004 0.000 0.231 130 G C 0.370 175.296 174.900 0.043 0.000 0.984 130 G CA -0.080 45.042 45.100 0.036 0.000 0.660 130 G HN 0.480 nan 8.290 nan 0.000 0.525 131 A N -0.254 122.605 122.820 0.065 0.000 2.462 131 A HA 0.654 4.977 4.320 0.004 0.000 0.243 131 A C 0.975 178.561 177.584 0.004 0.000 1.076 131 A CA 1.022 53.090 52.037 0.052 0.000 0.773 131 A CB 0.307 19.347 19.000 0.067 0.000 1.010 131 A HN 0.492 nan 8.150 nan 0.000 0.493 132 E N 0.067 120.264 120.200 -0.005 0.000 2.460 132 E HA 0.090 4.442 4.350 0.004 0.000 0.200 132 E C -0.423 176.142 176.600 -0.058 0.000 1.011 132 E CA 0.509 56.885 56.400 -0.041 0.000 0.912 132 E CB 0.628 30.303 29.700 -0.041 0.000 0.953 132 E HN 0.639 nan 8.360 nan 0.000 0.494 133 T N -0.062 114.473 114.554 -0.032 0.000 2.886 133 T HA 0.319 4.671 4.350 0.004 0.000 0.292 133 T C -1.687 172.994 174.700 -0.032 0.000 1.012 133 T CA -0.575 61.509 62.100 -0.026 0.000 0.982 133 T CB 1.395 70.268 68.868 0.008 0.000 1.018 133 T HN -0.010 nan 8.240 nan 0.000 0.451 134 Y N 2.698 122.938 120.300 -0.101 0.000 2.328 134 Y HA 0.602 5.154 4.550 0.004 0.000 0.333 134 Y C -0.623 175.360 175.900 0.139 0.000 0.958 134 Y CA -0.654 57.430 58.100 -0.026 0.000 1.167 134 Y CB 0.899 39.342 38.460 -0.029 0.000 1.151 134 Y HN 0.428 nan 8.280 nan 0.000 0.470 135 V N 5.156 124.932 119.914 -0.229 0.000 2.617 135 V HA 0.753 4.875 4.120 0.004 0.000 0.298 135 V C -0.269 175.918 176.094 0.155 0.000 1.048 135 V CA -0.514 61.787 62.300 0.000 0.000 0.964 135 V CB 1.442 33.172 31.823 -0.154 0.000 1.004 135 V HN 0.858 nan 8.190 nan 0.000 0.466 136 A N 4.378 127.400 122.820 0.338 0.000 2.311 136 A HA 0.616 4.938 4.320 0.004 0.000 0.306 136 A C -1.449 176.341 177.584 0.344 0.000 1.189 136 A CA -0.465 51.801 52.037 0.381 0.000 0.791 136 A CB 0.571 19.958 19.000 0.644 0.000 1.172 136 A HN 0.932 nan 8.150 nan 0.000 0.481 137 W N 3.463 124.810 121.300 0.078 0.000 2.296 137 W HA 0.563 5.226 4.660 0.004 0.000 0.316 137 W C 0.335 176.843 176.519 -0.019 0.000 1.022 137 W CA -1.031 56.335 57.345 0.035 0.000 1.324 137 W CB 1.274 30.734 29.460 0.001 0.000 1.227 137 W HN 0.772 nan 8.180 nan 0.000 0.409 138 G N 3.954 112.486 108.800 -0.447 0.000 3.458 138 G HA2 0.291 4.253 3.960 0.004 0.000 0.256 138 G HA3 0.291 4.253 3.960 0.004 0.000 0.256 138 G C 0.960 175.300 174.900 -0.933 0.000 0.938 138 G CA 0.050 44.807 45.100 -0.572 0.000 1.890 138 G HN 0.873 nan 8.290 nan 0.000 0.639 139 G N 1.332 109.103 108.800 -1.715 0.000 2.450 139 G HA2 -0.193 3.769 3.960 0.004 0.000 0.220 139 G HA3 -0.193 3.769 3.960 0.004 0.000 0.220 139 G C 1.677 176.123 174.900 -0.757 0.000 1.130 139 G CA 0.187 44.135 45.100 -1.919 0.000 0.760 139 G HN 0.455 nan 8.290 nan 0.000 0.557 140 R N 0.489 120.688 120.500 -0.501 0.000 2.393 140 R HA 0.120 4.462 4.340 0.004 0.000 0.244 140 R C -0.289 175.892 176.300 -0.198 0.000 0.920 140 R CA 0.001 55.955 56.100 -0.243 0.000 1.076 140 R CB 0.424 30.656 30.300 -0.113 0.000 1.119 140 R HN 0.304 nan 8.270 nan 0.000 0.524 141 E N 1.446 121.495 120.200 -0.252 0.000 2.070 141 E HA 0.413 4.765 4.350 0.004 0.000 0.282 141 E C 0.613 177.131 176.600 -0.137 0.000 1.104 141 E CA -0.080 56.219 56.400 -0.168 0.000 0.876 141 E CB 1.094 30.693 29.700 -0.170 0.000 1.055 141 E HN 0.344 nan 8.360 nan 0.000 0.401 142 G N 0.881 109.626 108.800 -0.093 0.000 2.404 142 G HA2 0.553 4.515 3.960 0.004 0.000 0.253 142 G HA3 0.553 4.515 3.960 0.004 0.000 0.253 142 G C -1.590 173.279 174.900 -0.052 0.000 1.253 142 G CA -0.038 45.016 45.100 -0.077 0.000 0.917 142 G HN 0.657 nan 8.290 nan 0.000 0.480 143 A N -1.609 121.184 122.820 -0.045 0.000 2.608 143 A HA 0.768 5.090 4.320 0.004 0.000 0.292 143 A C -0.273 177.296 177.584 -0.025 0.000 1.066 143 A CA 0.239 52.258 52.037 -0.029 0.000 0.676 143 A CB 1.328 20.315 19.000 -0.022 0.000 1.277 143 A HN 0.584 nan 8.150 nan 0.000 0.413 144 E N 0.104 120.293 120.200 -0.018 0.000 2.415 144 E HA 0.192 4.544 4.350 0.004 0.000 0.197 144 E C 0.492 177.087 176.600 -0.009 0.000 1.007 144 E CA 1.150 57.543 56.400 -0.012 0.000 0.890 144 E CB 0.568 30.262 29.700 -0.010 0.000 0.891 144 E HN 0.746 nan 8.360 nan 0.000 0.496 145 S N -2.214 113.480 115.700 -0.009 0.000 2.627 145 S HA 0.605 5.077 4.470 0.004 0.000 0.283 145 S C 1.128 175.725 174.600 -0.005 0.000 1.127 145 S CA -0.559 57.638 58.200 -0.005 0.000 0.863 145 S CB 1.395 64.592 63.200 -0.004 0.000 1.121 145 S HN 0.021 nan 8.310 nan 0.000 0.479 146 G N 0.350 109.148 108.800 -0.002 0.000 2.408 146 G HA2 0.155 4.117 3.960 0.004 0.000 0.217 146 G HA3 0.155 4.117 3.960 0.004 0.000 0.217 146 G C 1.099 175.999 174.900 -0.000 0.000 1.150 146 G CA 0.564 45.664 45.100 -0.001 0.000 0.776 146 G HN 1.072 nan 8.290 nan 0.000 0.542 147 G N 0.320 109.120 108.800 -0.000 0.000 2.777 147 G HA2 0.284 4.246 3.960 0.004 0.000 0.211 147 G HA3 0.284 4.246 3.960 0.004 0.000 0.211 147 G C 1.729 176.629 174.900 0.000 0.000 1.149 147 G CA 1.065 46.165 45.100 0.001 0.000 0.785 147 G HN 0.548 nan 8.290 nan 0.000 0.536 148 A N -0.592 122.227 122.820 -0.002 0.000 2.067 148 A HA 0.291 4.613 4.320 0.004 0.000 0.219 148 A C 1.174 178.757 177.584 -0.001 0.000 1.158 148 A CA 1.061 53.097 52.037 -0.002 0.000 0.661 148 A CB 0.023 19.020 19.000 -0.005 0.000 0.801 148 A HN 0.194 nan 8.150 nan 0.000 0.452 149 K N 0.711 121.111 120.400 -0.001 0.000 2.601 149 K HA 0.204 4.526 4.320 0.004 0.000 0.249 149 K C -1.811 174.791 176.600 0.003 0.000 0.966 149 K CA -0.491 55.796 56.287 -0.000 0.000 0.827 149 K CB 1.012 33.508 32.500 -0.007 0.000 1.178 149 K HN 0.110 nan 8.250 nan 0.000 0.437 150 D N 4.427 124.831 120.400 0.008 0.000 2.338 150 D HA 0.038 4.680 4.640 0.004 0.000 0.255 150 D C 0.560 176.869 176.300 0.014 0.000 1.237 150 D CA 0.074 54.081 54.000 0.011 0.000 0.883 150 D CB 1.213 42.021 40.800 0.013 0.000 1.087 150 D HN 0.330 nan 8.370 nan 0.000 0.485 151 V N 5.615 125.537 119.914 0.014 0.000 2.667 151 V HA -0.156 3.966 4.120 0.004 0.000 0.252 151 V C 2.513 178.626 176.094 0.030 0.000 1.065 151 V CA 1.194 63.504 62.300 0.017 0.000 1.083 151 V CB -0.323 31.508 31.823 0.013 0.000 0.692 151 V HN 0.536 nan 8.190 nan 0.000 0.468 152 R N 0.049 120.569 120.500 0.033 0.000 2.081 152 R HA -0.142 4.201 4.340 0.004 0.000 0.235 152 R C 2.012 178.337 176.300 0.043 0.000 1.131 152 R CA 1.657 57.781 56.100 0.041 0.000 0.960 152 R CB -0.399 29.921 30.300 0.034 0.000 0.856 152 R HN 0.486 nan 8.270 nan 0.000 0.436 153 D N 0.671 121.091 120.400 0.033 0.000 2.144 153 D HA -0.092 4.550 4.640 0.004 0.000 0.200 153 D C 1.800 178.124 176.300 0.040 0.000 0.978 153 D CA 1.351 55.371 54.000 0.033 0.000 0.833 153 D CB -0.143 40.672 40.800 0.024 0.000 0.961 153 D HN 0.236 nan 8.370 nan 0.000 0.470 154 A N 0.646 123.488 122.820 0.036 0.000 1.930 154 A HA -0.089 4.233 4.320 0.004 0.000 0.217 154 A C 2.363 179.982 177.584 0.059 0.000 1.175 154 A CA 0.743 52.802 52.037 0.037 0.000 0.627 154 A CB -0.655 18.355 19.000 0.017 0.000 0.815 154 A HN 0.193 nan 8.150 nan 0.000 0.443 155 L N -0.610 120.657 121.223 0.074 0.000 2.141 155 L HA -0.156 4.186 4.340 0.004 0.000 0.209 155 L C 1.966 178.945 176.870 0.181 0.000 1.094 155 L CA 1.124 56.048 54.840 0.140 0.000 0.763 155 L CB -0.569 41.583 42.059 0.155 0.000 0.908 155 L HN 0.286 nan 8.230 nan 0.000 0.437 156 D N -0.059 120.405 120.400 0.108 0.000 2.117 156 D HA -0.148 4.494 4.640 0.004 0.000 0.197 156 D C 2.354 178.702 176.300 0.079 0.000 0.987 156 D CA 0.943 54.993 54.000 0.083 0.000 0.829 156 D CB -0.079 40.750 40.800 0.047 0.000 0.961 156 D HN 0.132 nan 8.370 nan 0.000 0.460 157 R N -0.007 120.535 120.500 0.070 0.000 2.092 157 R HA -0.039 4.303 4.340 0.004 0.000 0.231 157 R C 2.210 178.548 176.300 0.062 0.000 1.119 157 R CA 0.444 56.573 56.100 0.049 0.000 0.970 157 R CB -0.702 29.626 30.300 0.047 0.000 0.864 157 R HN 0.278 nan 8.270 nan 0.000 0.440 158 M N 1.291 120.974 119.600 0.138 0.000 2.132 158 M HA -0.142 4.340 4.480 0.004 0.000 0.263 158 M C 2.209 178.750 176.300 0.402 0.000 1.065 158 M CA 1.721 57.159 55.300 0.229 0.000 1.122 158 M CB -0.111 32.591 32.600 0.170 0.000 1.365 158 M HN -0.030 nan 8.290 nan 0.000 0.411 159 K N -0.281 120.361 120.400 0.403 0.000 2.057 159 K HA -0.229 4.093 4.320 0.004 0.000 0.207 159 K C 2.020 178.655 176.600 0.057 0.000 1.049 159 K CA 1.848 58.263 56.287 0.214 0.000 0.931 159 K CB -0.375 32.145 32.500 0.033 0.000 0.714 159 K HN 0.533 nan 8.250 nan 0.000 0.440 160 E N -0.006 120.205 120.200 0.018 0.000 2.058 160 E HA -0.225 4.127 4.350 0.004 0.000 0.194 160 E C 1.836 178.353 176.600 -0.139 0.000 0.997 160 E CA 1.199 57.570 56.400 -0.048 0.000 0.801 160 E CB -0.162 29.514 29.700 -0.040 0.000 0.746 160 E HN 0.482 nan 8.360 nan 0.000 0.450 161 A N 0.362 123.026 122.820 -0.260 0.000 1.858 161 A HA -0.167 4.155 4.320 0.004 0.000 0.216 161 A C 1.913 179.128 177.584 -0.615 0.000 1.190 161 A CA 1.352 53.013 52.037 -0.627 0.000 0.617 161 A CB -0.904 17.383 19.000 -1.188 0.000 0.827 161 A HN 0.319 nan 8.150 nan 0.000 0.443 162 F N 0.561 120.323 119.950 -0.313 0.000 2.234 162 F HA -0.114 4.416 4.527 0.004 0.000 0.299 162 F C 2.064 177.778 175.800 -0.143 0.000 1.087 162 F CA 1.489 59.344 58.000 -0.242 0.000 1.340 162 F CB -0.309 38.571 39.000 -0.200 0.000 1.031 162 F HN 0.208 nan 8.300 nan 0.000 0.500 163 D N 0.113 120.527 120.400 0.023 0.000 2.117 163 D HA -0.131 4.511 4.640 0.004 0.000 0.198 163 D C 2.493 178.817 176.300 0.041 0.000 0.982 163 D CA 1.031 55.056 54.000 0.040 0.000 0.828 163 D CB -0.473 40.321 40.800 -0.010 0.000 0.967 163 D HN 0.222 nan 8.370 nan 0.000 0.464 164 L N 0.276 121.476 121.223 -0.038 0.000 2.046 164 L HA -0.139 4.203 4.340 0.004 0.000 0.208 164 L C 2.505 179.379 176.870 0.008 0.000 1.077 164 L CA 0.670 55.489 54.840 -0.035 0.000 0.747 164 L CB -0.275 41.719 42.059 -0.108 0.000 0.896 164 L HN 0.048 nan 8.230 nan 0.000 0.432 165 L N -0.860 120.326 121.223 -0.061 0.000 2.141 165 L HA -0.119 4.223 4.340 0.004 0.000 0.209 165 L C 2.593 179.599 176.870 0.228 0.000 1.094 165 L CA 1.206 56.052 54.840 0.011 0.000 0.763 165 L CB -1.057 40.836 42.059 -0.277 0.000 0.908 165 L HN 0.320 nan 8.230 nan 0.000 0.437 166 G N -0.570 108.365 108.800 0.224 0.000 2.403 166 G HA2 -0.246 3.716 3.960 0.004 0.000 0.216 166 G HA3 -0.246 3.716 3.960 0.004 0.000 0.216 166 G C 1.449 176.476 174.900 0.211 0.000 1.154 166 G CA 0.521 45.814 45.100 0.322 0.000 0.784 166 G HN 0.405 nan 8.290 nan 0.000 0.538 167 E N -0.654 119.640 120.200 0.158 0.000 2.085 167 E HA -0.232 4.120 4.350 0.004 0.000 0.194 167 E C 2.020 178.679 176.600 0.098 0.000 0.994 167 E CA 1.007 57.469 56.400 0.103 0.000 0.801 167 E CB -0.305 29.443 29.700 0.079 0.000 0.743 167 E HN 0.499 nan 8.360 nan 0.000 0.453 168 Y N 0.580 120.897 120.300 0.029 0.000 2.114 168 Y HA -0.220 4.332 4.550 0.003 0.000 0.284 168 Y C 2.129 178.011 175.900 -0.029 0.000 1.143 168 Y CA 1.582 59.682 58.100 0.000 0.000 1.135 168 Y CB -0.489 37.986 38.460 0.025 0.000 0.980 168 Y HN -0.093 nan 8.280 nan 0.000 0.499 169 V N 0.198 120.140 119.914 0.047 0.000 2.343 169 V HA -0.335 3.787 4.120 0.004 0.000 0.247 169 V C 2.530 178.525 176.094 -0.164 0.000 1.051 169 V CA 2.603 64.879 62.300 -0.040 0.000 1.036 169 V CB -1.193 30.752 31.823 0.202 0.000 0.654 169 V HN 0.739 nan 8.190 nan 0.000 0.451 170 T N -1.592 112.919 114.554 -0.072 0.000 2.777 170 T HA -0.184 4.168 4.350 0.004 0.000 0.266 170 T C 2.018 176.626 174.700 -0.152 0.000 1.040 170 T CA 1.674 63.727 62.100 -0.079 0.000 1.141 170 T CB -0.629 68.231 68.868 -0.014 0.000 0.868 170 T HN 0.591 nan 8.240 nan 0.000 0.444 171 S N 1.182 116.768 115.700 -0.190 0.000 2.423 171 S HA -0.098 4.375 4.470 0.004 0.000 0.231 171 S C 2.078 176.483 174.600 -0.325 0.000 1.014 171 S CA 0.461 58.537 58.200 -0.206 0.000 0.965 171 S CB -0.485 62.619 63.200 -0.160 0.000 0.785 171 S HN 0.418 nan 8.310 nan 0.000 0.495 172 Q N 0.470 119.935 119.800 -0.559 0.000 2.408 172 Q HA 0.247 4.589 4.340 0.004 0.000 0.205 172 Q C 1.473 177.142 176.000 -0.552 0.000 0.919 172 Q CA 0.692 56.038 55.803 -0.762 0.000 0.932 172 Q CB -0.093 27.705 28.738 -1.567 0.000 1.058 172 Q HN 0.811 nan 8.270 nan 0.000 0.517 173 G N 1.076 109.668 108.800 -0.347 0.000 2.176 173 G HA2 -0.269 3.693 3.960 0.004 0.000 0.252 173 G HA3 -0.269 3.693 3.960 0.004 0.000 0.252 173 G C -0.437 174.442 174.900 -0.035 0.000 1.024 173 G CA -0.023 44.984 45.100 -0.154 0.000 0.755 173 G HN 0.173 nan 8.290 nan 0.000 0.507 174 Y N 0.572 120.809 120.300 -0.105 0.000 2.346 174 Y HA 0.391 4.943 4.550 0.004 0.000 0.330 174 Y C 0.736 176.582 175.900 -0.090 0.000 1.178 174 Y CA -1.618 56.428 58.100 -0.091 0.000 1.331 174 Y CB 0.803 39.203 38.460 -0.100 0.000 1.253 174 Y HN 0.073 nan 8.280 nan 0.000 0.529 175 D N 4.036 124.484 120.400 0.080 0.000 2.499 175 D HA 0.305 4.947 4.640 0.004 0.000 0.225 175 D C -0.659 175.605 176.300 -0.059 0.000 1.124 175 D CA 0.270 54.263 54.000 -0.011 0.000 0.938 175 D CB 0.180 40.966 40.800 -0.022 0.000 1.014 175 D HN 0.457 nan 8.370 nan 0.000 0.517 176 I N 0.720 121.232 120.570 -0.096 0.000 2.841 176 I HA 0.363 4.535 4.170 0.004 0.000 0.298 176 I C -1.165 174.781 176.117 -0.285 0.000 1.304 176 I CA -0.667 60.528 61.300 -0.174 0.000 1.019 176 I CB 1.991 39.882 38.000 -0.182 0.000 1.282 176 I HN -0.075 nan 8.210 nan 0.000 0.432 177 R N 4.536 124.861 120.500 -0.292 0.000 2.892 177 R HA 0.620 4.962 4.340 0.004 0.000 0.265 177 R C -1.706 174.449 176.300 -0.240 0.000 1.025 177 R CA -0.669 55.272 56.100 -0.266 0.000 0.982 177 R CB 1.956 32.135 30.300 -0.201 0.000 1.185 177 R HN 0.319 nan 8.270 nan 0.000 0.484 178 F N 0.305 120.364 119.950 0.182 0.000 2.458 178 F HA 0.616 5.145 4.527 0.004 0.000 0.330 178 F C 0.174 176.181 175.800 0.344 0.000 1.082 178 F CA -0.600 57.570 58.000 0.283 0.000 0.995 178 F CB 2.047 41.222 39.000 0.293 0.000 1.170 178 F HN 0.465 nan 8.300 nan 0.000 0.478 179 A N 3.864 126.976 122.820 0.487 0.000 2.353 179 A HA 0.743 5.065 4.320 0.004 0.000 0.299 179 A C -0.922 176.823 177.584 0.268 0.000 1.089 179 A CA -0.546 51.672 52.037 0.302 0.000 0.736 179 A CB 0.544 19.698 19.000 0.257 0.000 1.195 179 A HN 0.707 nan 8.150 nan 0.000 0.447 180 I N 1.623 122.300 120.570 0.178 0.000 2.365 180 I HA 0.247 4.419 4.170 0.004 0.000 0.291 180 I C 0.477 176.700 176.117 0.177 0.000 1.004 180 I CA -0.083 61.317 61.300 0.166 0.000 1.311 180 I CB 1.556 39.574 38.000 0.030 0.000 1.401 180 I HN 0.790 nan 8.210 nan 0.000 0.491 181 E N 8.673 129.019 120.200 0.243 0.000 2.055 181 E HA 0.370 4.722 4.350 0.004 0.000 0.274 181 E C -2.457 174.350 176.600 0.346 0.000 0.949 181 E CA -1.946 54.624 56.400 0.283 0.000 0.775 181 E CB 1.056 30.941 29.700 0.308 0.000 1.097 181 E HN 0.248 nan 8.360 nan 0.000 0.404 182 P HA 0.236 nan 4.420 nan 0.000 0.277 182 P C -1.358 176.124 177.300 0.303 0.000 1.240 182 P CA -0.466 62.777 63.100 0.239 0.000 0.798 182 P CB 0.869 32.677 31.700 0.180 0.000 0.979 183 K N 2.248 122.760 120.400 0.187 0.000 2.543 183 K HA 0.321 4.643 4.320 0.004 0.000 0.255 183 K C -2.392 174.202 176.600 -0.011 0.000 0.934 183 K CA -1.846 54.454 56.287 0.022 0.000 0.810 183 K CB 2.191 34.636 32.500 -0.092 0.000 1.315 183 K HN 0.091 nan 8.250 nan 0.000 0.433 184 P HA -0.069 nan 4.420 nan 0.000 0.221 184 P C -0.683 176.586 177.300 -0.051 0.000 1.155 184 P CA 0.810 63.883 63.100 -0.046 0.000 0.812 184 P CB 0.057 31.744 31.700 -0.023 0.000 0.801 185 N N -1.266 117.407 118.700 -0.044 0.000 3.046 185 N HA 0.115 4.858 4.740 0.004 0.000 0.243 185 N C -1.373 174.129 175.510 -0.014 0.000 1.452 185 N CA -0.500 52.532 53.050 -0.030 0.000 0.882 185 N CB 1.653 40.131 38.487 -0.016 0.000 1.425 185 N HN -0.093 nan 8.380 nan 0.000 0.517 186 E N -0.047 120.155 120.200 0.004 0.000 7.438 186 E HA -0.079 4.273 4.350 0.004 0.000 0.230 186 E C -2.304 174.342 176.600 0.076 0.000 0.890 186 E CA -0.202 56.218 56.400 0.034 0.000 1.606 186 E CB 0.092 29.821 29.700 0.049 0.000 0.905 186 E HN 0.588 nan 8.360 nan 0.000 0.266 187 P HA 0.045 nan 4.420 nan 0.000 0.245 187 P C 0.118 177.411 177.300 -0.011 0.000 1.203 187 P CA 0.291 63.404 63.100 0.022 0.000 0.792 187 P CB 0.267 31.983 31.700 0.028 0.000 0.997 188 R N -0.029 120.447 120.500 -0.041 0.000 2.531 188 R HA 0.345 4.687 4.340 0.004 0.000 0.273 188 R C 1.919 178.201 176.300 -0.030 0.000 1.070 188 R CA 0.084 56.158 56.100 -0.044 0.000 1.112 188 R CB -0.774 29.482 30.300 -0.073 0.000 1.049 188 R HN -0.010 nan 8.270 nan 0.000 0.508 189 G N 0.846 109.632 108.800 -0.023 0.000 2.440 189 G HA2 -0.175 3.787 3.960 0.004 0.000 0.218 189 G HA3 -0.175 3.787 3.960 0.004 0.000 0.218 189 G C -0.015 174.871 174.900 -0.023 0.000 1.154 189 G CA 0.907 45.998 45.100 -0.015 0.000 0.767 189 G HN 0.506 nan 8.290 nan 0.000 0.552 190 D N -0.807 119.571 120.400 -0.036 0.000 2.879 190 D HA 0.461 5.103 4.640 0.004 0.000 0.236 190 D C -0.823 175.435 176.300 -0.070 0.000 1.171 190 D CA -0.399 53.571 54.000 -0.049 0.000 0.868 190 D CB 2.445 43.218 40.800 -0.046 0.000 1.598 190 D HN 0.008 nan 8.370 nan 0.000 0.497 191 I N 1.815 122.333 120.570 -0.086 0.000 2.460 191 I HA 0.281 4.453 4.170 0.004 0.000 0.298 191 I C 0.402 176.445 176.117 -0.123 0.000 0.989 191 I CA -0.794 60.438 61.300 -0.113 0.000 1.173 191 I CB 1.697 39.625 38.000 -0.121 0.000 1.338 191 I HN 0.118 nan 8.210 nan 0.000 0.456 192 L N 6.113 127.258 121.223 -0.129 0.000 2.452 192 L HA 0.223 4.565 4.340 0.004 0.000 0.267 192 L C 0.258 177.040 176.870 -0.147 0.000 1.188 192 L CA -0.570 54.191 54.840 -0.130 0.000 0.821 192 L CB 0.269 42.255 42.059 -0.121 0.000 1.102 192 L HN 0.544 nan 8.230 nan 0.000 0.470 193 L N 1.923 123.056 121.223 -0.149 0.000 3.664 193 L HA -0.170 4.172 4.340 0.004 0.000 0.560 193 L C -1.683 175.126 176.870 -0.101 0.000 1.285 193 L CA -0.500 54.278 54.840 -0.103 0.000 0.864 193 L CB -1.164 40.812 42.059 -0.137 0.000 1.512 193 L HN 0.599 nan 8.230 nan 0.000 0.853 194 P HA -0.044 nan 4.420 nan 0.000 0.229 194 P C 0.767 178.042 177.300 -0.043 0.000 1.160 194 P CA 1.505 64.499 63.100 -0.177 0.000 0.777 194 P CB 0.273 31.798 31.700 -0.292 0.000 0.814 195 T N -5.308 109.275 114.554 0.050 0.000 2.865 195 T HA 0.347 4.699 4.350 0.004 0.000 0.294 195 T C 1.051 175.878 174.700 0.211 0.000 1.119 195 T CA -0.669 61.543 62.100 0.187 0.000 1.007 195 T CB 1.321 70.344 68.868 0.258 0.000 1.225 195 T HN -0.298 nan 8.240 nan 0.000 0.515 196 V N 1.532 121.551 119.914 0.175 0.000 2.317 196 V HA -0.090 4.032 4.120 0.004 0.000 0.251 196 V C 2.839 179.000 176.094 0.111 0.000 1.065 196 V CA 2.795 65.171 62.300 0.127 0.000 1.049 196 V CB -1.400 30.472 31.823 0.082 0.000 0.651 196 V HN 1.095 nan 8.190 nan 0.000 0.450 197 G N -1.195 107.672 108.800 0.112 0.000 2.421 197 G HA2 -0.274 3.688 3.960 0.004 0.000 0.216 197 G HA3 -0.274 3.688 3.960 0.004 0.000 0.216 197 G C 1.269 176.171 174.900 0.003 0.000 1.171 197 G CA 1.146 46.263 45.100 0.028 0.000 0.775 197 G HN 0.635 nan 8.290 nan 0.000 0.543 198 H N 0.803 119.901 119.070 0.047 0.000 2.387 198 H HA 0.157 4.715 4.556 0.003 0.000 0.299 198 H C 2.799 178.165 175.328 0.064 0.000 1.090 198 H CA 1.317 57.394 56.048 0.048 0.000 1.332 198 H CB -0.191 29.586 29.762 0.026 0.000 1.386 198 H HN 0.416 nan 8.280 nan 0.000 0.516 199 A N 0.710 123.637 122.820 0.177 0.000 1.898 199 A HA -0.083 4.239 4.320 0.004 0.000 0.216 199 A C 2.301 179.959 177.584 0.124 0.000 1.181 199 A CA 1.161 53.272 52.037 0.124 0.000 0.620 199 A CB -0.735 18.316 19.000 0.087 0.000 0.819 199 A HN 0.322 nan 8.150 nan 0.000 0.442 200 L N -0.695 120.576 121.223 0.080 0.000 2.046 200 L HA -0.209 4.134 4.340 0.004 0.000 0.208 200 L C 3.061 179.960 176.870 0.049 0.000 1.077 200 L CA 1.125 55.993 54.840 0.046 0.000 0.747 200 L CB -0.538 41.545 42.059 0.039 0.000 0.896 200 L HN 0.438 nan 8.230 nan 0.000 0.432 201 A N -0.310 122.547 122.820 0.062 0.000 1.930 201 A HA -0.239 4.083 4.320 0.004 0.000 0.217 201 A C 2.166 179.792 177.584 0.070 0.000 1.175 201 A CA 1.271 53.336 52.037 0.047 0.000 0.627 201 A CB -0.749 18.266 19.000 0.025 0.000 0.815 201 A HN 0.414 nan 8.150 nan 0.000 0.443 202 F N 0.633 120.561 119.950 -0.037 0.000 2.171 202 F HA -0.123 4.406 4.527 0.003 0.000 0.300 202 F C 1.818 177.547 175.800 -0.118 0.000 1.090 202 F CA 1.560 59.524 58.000 -0.061 0.000 1.293 202 F CB -0.227 38.740 39.000 -0.056 0.000 1.013 202 F HN 0.165 nan 8.300 nan 0.000 0.486 203 I N 0.399 120.902 120.570 -0.112 0.000 2.361 203 I HA -0.242 3.930 4.170 0.004 0.000 0.251 203 I C 1.950 177.912 176.117 -0.258 0.000 1.133 203 I CA 1.099 62.240 61.300 -0.264 0.000 1.413 203 I CB -0.429 37.520 38.000 -0.084 0.000 1.073 203 I HN 0.122 nan 8.210 nan 0.000 0.424 204 E N 0.528 120.630 120.200 -0.164 0.000 2.418 204 E HA -0.077 4.276 4.350 0.004 0.000 0.197 204 E C 1.635 178.140 176.600 -0.158 0.000 1.026 204 E CA 0.520 56.850 56.400 -0.116 0.000 0.862 204 E CB -0.006 29.657 29.700 -0.062 0.000 0.799 204 E HN 0.381 nan 8.360 nan 0.000 0.518 205 R N 0.109 120.450 120.500 -0.264 0.000 2.334 205 R HA 0.247 4.589 4.340 0.004 0.000 0.216 205 R C 0.811 176.910 176.300 -0.335 0.000 0.905 205 R CA -0.133 55.809 56.100 -0.265 0.000 1.064 205 R CB 0.067 30.210 30.300 -0.262 0.000 1.046 205 R HN 0.135 nan 8.270 nan 0.000 0.508 206 L N 0.712 121.692 121.223 -0.405 0.000 2.456 206 L HA 0.106 4.448 4.340 0.004 0.000 0.257 206 L C 1.724 178.497 176.870 -0.163 0.000 1.162 206 L CA -0.432 54.184 54.840 -0.373 0.000 0.808 206 L CB 0.617 42.316 42.059 -0.599 0.000 1.136 206 L HN -0.106 nan 8.230 nan 0.000 0.466 207 E N 0.940 121.087 120.200 -0.087 0.000 2.107 207 E HA -0.074 4.278 4.350 0.004 0.000 0.191 207 E C 0.289 176.917 176.600 0.047 0.000 0.982 207 E CA 1.241 57.633 56.400 -0.013 0.000 0.809 207 E CB 0.103 29.809 29.700 0.010 0.000 0.756 207 E HN 0.426 nan 8.360 nan 0.000 0.459 208 R N 0.687 121.272 120.500 0.140 0.000 2.587 208 R HA 0.217 4.560 4.340 0.004 0.000 0.283 208 R C -2.055 174.434 176.300 0.316 0.000 1.472 208 R CA -1.376 54.840 56.100 0.193 0.000 1.578 208 R CB 0.994 31.413 30.300 0.200 0.000 1.130 208 R HN -0.076 nan 8.270 nan 0.000 0.602 209 P HA -0.227 nan 4.420 nan 0.000 0.222 209 P C 1.049 178.525 177.300 0.294 0.000 1.147 209 P CA 1.065 64.300 63.100 0.224 0.000 0.790 209 P CB 0.301 32.039 31.700 0.063 0.000 0.780 210 E N 0.342 120.668 120.200 0.209 0.000 2.338 210 E HA -0.124 4.228 4.350 0.004 0.000 0.197 210 E C 1.602 178.332 176.600 0.217 0.000 1.007 210 E CA 0.861 57.372 56.400 0.186 0.000 0.849 210 E CB -1.115 28.650 29.700 0.109 0.000 0.774 210 E HN 0.321 nan 8.360 nan 0.000 0.506 211 L N -0.124 121.189 121.223 0.150 0.000 2.558 211 L HA 0.111 4.453 4.340 0.004 0.000 0.225 211 L C 0.093 176.924 176.870 -0.064 0.000 1.128 211 L CA 0.192 55.001 54.840 -0.052 0.000 0.868 211 L CB -0.032 41.846 42.059 -0.300 0.000 1.006 211 L HN -0.007 nan 8.230 nan 0.000 0.454 212 Y N -0.906 119.610 120.300 0.359 0.000 2.409 212 Y HA 0.659 5.211 4.550 0.003 0.000 0.343 212 Y C 0.618 176.394 175.900 -0.207 0.000 0.973 212 Y CA -0.797 57.435 58.100 0.220 0.000 1.064 212 Y CB 1.689 40.183 38.460 0.056 0.000 1.207 212 Y HN -0.156 nan 8.280 nan 0.000 0.452 213 G N 0.653 109.154 108.800 -0.497 0.000 3.166 213 G HA2 0.686 4.648 3.960 0.004 0.000 0.267 213 G HA3 0.686 4.648 3.960 0.004 0.000 0.267 213 G C -1.243 173.439 174.900 -0.364 0.000 1.256 213 G CA -0.767 43.690 45.100 -1.072 0.000 0.859 213 G HN 0.677 nan 8.290 nan 0.000 0.590 214 V N -2.050 117.703 119.914 -0.269 0.000 2.919 214 V HA 0.788 4.910 4.120 0.004 0.000 0.316 214 V C -0.766 175.369 176.094 0.069 0.000 1.077 214 V CA -1.220 61.061 62.300 -0.031 0.000 0.977 214 V CB 1.993 33.814 31.823 -0.003 0.000 1.039 214 V HN 0.620 nan 8.190 nan 0.000 0.441 215 N N 2.716 121.499 118.700 0.137 0.000 2.841 215 N HA 0.547 5.289 4.740 0.004 0.000 0.257 215 N C -2.967 172.657 175.510 0.190 0.000 1.396 215 N CA -1.740 51.428 53.050 0.196 0.000 0.823 215 N CB 1.362 39.970 38.487 0.201 0.000 1.162 215 N HN 0.539 nan 8.380 nan 0.000 0.503 216 P HA 0.160 nan 4.420 nan 0.000 0.274 216 P C -0.882 176.583 177.300 0.276 0.000 1.231 216 P CA -0.058 63.196 63.100 0.257 0.000 0.790 216 P CB 0.875 32.718 31.700 0.238 0.000 0.951 217 E N 1.373 121.671 120.200 0.163 0.000 2.187 217 E HA 0.200 4.552 4.350 0.004 0.000 0.268 217 E C 0.649 176.959 176.600 -0.483 0.000 0.896 217 E CA -0.743 55.546 56.400 -0.186 0.000 0.766 217 E CB 1.325 30.651 29.700 -0.625 0.000 1.142 217 E HN 0.005 nan 8.360 nan 0.000 0.408 218 V N 4.195 123.575 119.914 -0.890 0.000 2.231 218 V HA -0.299 3.823 4.120 0.004 0.000 0.250 218 V C 2.022 177.714 176.094 -0.669 0.000 1.058 218 V CA 2.584 64.016 62.300 -1.446 0.000 1.022 218 V CB -0.741 30.642 31.823 -0.734 0.000 0.640 218 V HN 0.931 nan 8.190 nan 0.000 0.445 219 G N -1.913 106.657 108.800 -0.383 0.000 2.422 219 G HA2 -0.221 3.742 3.960 0.004 0.000 0.218 219 G HA3 -0.221 3.742 3.960 0.004 0.000 0.218 219 G C 1.288 176.186 174.900 -0.003 0.000 1.140 219 G CA 0.917 45.915 45.100 -0.170 0.000 0.775 219 G HN 0.686 nan 8.290 nan 0.000 0.545 220 H N 0.034 119.039 119.070 -0.108 0.000 2.363 220 H HA 0.005 4.563 4.556 0.004 0.000 0.301 220 H C 2.442 177.787 175.328 0.027 0.000 1.074 220 H CA 0.837 56.869 56.048 -0.026 0.000 1.354 220 H CB 0.346 30.114 29.762 0.010 0.000 1.397 220 H HN 0.240 nan 8.280 nan 0.000 0.516 221 E N 1.092 121.416 120.200 0.207 0.000 2.150 221 E HA -0.142 4.210 4.350 0.004 0.000 0.193 221 E C 1.952 178.631 176.600 0.132 0.000 0.985 221 E CA 0.732 57.262 56.400 0.216 0.000 0.814 221 E CB -0.111 29.814 29.700 0.375 0.000 0.752 221 E HN 0.636 nan 8.360 nan 0.000 0.466 222 Q N -0.233 119.610 119.800 0.071 0.000 2.369 222 Q HA 0.064 4.406 4.340 0.004 0.000 0.206 222 Q C 1.933 177.945 176.000 0.020 0.000 0.963 222 Q CA 0.535 56.357 55.803 0.031 0.000 0.894 222 Q CB -0.082 28.643 28.738 -0.021 0.000 0.965 222 Q HN 0.270 nan 8.270 nan 0.000 0.475 223 M N -0.679 118.940 119.600 0.031 0.000 2.557 223 M HA -0.024 4.458 4.480 0.004 0.000 0.259 223 M C 1.487 177.800 176.300 0.022 0.000 1.086 223 M CA 0.679 55.987 55.300 0.014 0.000 1.096 223 M CB 0.308 32.915 32.600 0.012 0.000 1.424 223 M HN 0.109 nan 8.290 nan 0.000 0.488 224 A N -0.477 122.367 122.820 0.040 0.000 2.387 224 A HA 0.510 4.832 4.320 0.004 0.000 0.234 224 A C 1.480 179.087 177.584 0.038 0.000 1.253 224 A CA 0.412 52.473 52.037 0.039 0.000 0.894 224 A CB -0.418 18.614 19.000 0.054 0.000 0.963 224 A HN 0.560 nan 8.150 nan 0.000 0.508 225 G N -0.550 108.268 108.800 0.031 0.000 2.153 225 G HA2 -0.225 3.737 3.960 0.004 0.000 0.252 225 G HA3 -0.225 3.737 3.960 0.004 0.000 0.252 225 G C 0.117 175.032 174.900 0.026 0.000 0.994 225 G CA 0.578 45.691 45.100 0.022 0.000 0.698 225 G HN 0.454 nan 8.290 nan 0.000 0.521 226 L N -0.199 121.053 121.223 0.048 0.000 2.416 226 L HA 0.429 4.771 4.340 0.004 0.000 0.262 226 L C 0.690 177.588 176.870 0.046 0.000 1.093 226 L CA -1.089 53.782 54.840 0.052 0.000 0.801 226 L CB 0.853 42.966 42.059 0.090 0.000 1.191 226 L HN 0.171 nan 8.230 nan 0.000 0.459 227 N N 0.679 119.375 118.700 -0.007 0.000 2.420 227 N HA 0.013 4.756 4.740 0.004 0.000 0.249 227 N C 0.372 175.915 175.510 0.055 0.000 1.033 227 N CA -0.020 52.988 53.050 -0.070 0.000 0.944 227 N CB 0.772 39.020 38.487 -0.398 0.000 1.113 227 N HN 0.494 nan 8.380 nan 0.000 0.502 228 F N 6.773 126.715 119.950 -0.014 0.000 2.113 228 F HA 0.119 4.648 4.527 0.003 0.000 0.297 228 F C -0.917 174.916 175.800 0.056 0.000 1.103 228 F CA 0.907 58.926 58.000 0.032 0.000 1.248 228 F CB -0.857 38.169 39.000 0.044 0.000 0.999 228 F HN 0.488 nan 8.300 nan 0.000 0.475 229 P HA -0.191 nan 4.420 nan 0.000 0.216 229 P C 1.302 178.624 177.300 0.036 0.000 1.150 229 P CA 2.027 65.134 63.100 0.012 0.000 0.843 229 P CB -0.319 31.473 31.700 0.153 0.000 0.787 230 H N -1.502 117.507 119.070 -0.102 0.000 2.353 230 H HA -0.070 4.488 4.556 0.003 0.000 0.300 230 H C 2.215 177.461 175.328 -0.137 0.000 1.090 230 H CA 0.935 56.912 56.048 -0.117 0.000 1.327 230 H CB -0.613 29.092 29.762 -0.095 0.000 1.383 230 H HN 0.182 nan 8.280 nan 0.000 0.508 231 G N 1.335 110.124 108.800 -0.018 0.000 2.418 231 G HA2 -0.202 3.760 3.960 0.004 0.000 0.217 231 G HA3 -0.202 3.760 3.960 0.004 0.000 0.217 231 G C 1.581 176.376 174.900 -0.175 0.000 1.158 231 G CA 0.575 45.623 45.100 -0.087 0.000 0.771 231 G HN 0.176 nan 8.290 nan 0.000 0.545 232 I N 1.978 122.343 120.570 -0.340 0.000 2.286 232 I HA -0.117 4.055 4.170 0.004 0.000 0.248 232 I C 3.210 179.245 176.117 -0.136 0.000 1.115 232 I CA 1.034 62.148 61.300 -0.311 0.000 1.392 232 I CB -1.320 36.410 38.000 -0.450 0.000 1.065 232 I HN 0.258 nan 8.210 nan 0.000 0.418 233 A N 0.099 122.860 122.820 -0.098 0.000 1.933 233 A HA -0.267 4.055 4.320 0.004 0.000 0.218 233 A C 2.361 179.948 177.584 0.004 0.000 1.175 233 A CA 1.807 53.817 52.037 -0.045 0.000 0.628 233 A CB -0.706 18.242 19.000 -0.088 0.000 0.814 233 A HN 0.527 nan 8.150 nan 0.000 0.444 234 Q N -0.610 119.175 119.800 -0.025 0.000 2.119 234 Q HA -0.079 4.263 4.340 0.004 0.000 0.201 234 Q C 2.142 178.230 176.000 0.145 0.000 0.972 234 Q CA 1.493 57.325 55.803 0.048 0.000 0.847 234 Q CB -0.341 28.393 28.738 -0.007 0.000 0.903 234 Q HN 0.603 nan 8.270 nan 0.000 0.433 235 A N 0.594 123.445 122.820 0.051 0.000 1.902 235 A HA -0.147 4.176 4.320 0.004 0.000 0.217 235 A C 2.022 179.650 177.584 0.072 0.000 1.181 235 A CA 1.139 53.201 52.037 0.041 0.000 0.623 235 A CB -0.690 18.297 19.000 -0.023 0.000 0.818 235 A HN 0.449 nan 8.150 nan 0.000 0.443 236 L N -2.610 118.657 121.223 0.073 0.000 2.046 236 L HA -0.206 4.136 4.340 0.004 0.000 0.208 236 L C 2.492 179.452 176.870 0.150 0.000 1.077 236 L CA 1.579 56.480 54.840 0.102 0.000 0.747 236 L CB -0.477 41.632 42.059 0.084 0.000 0.896 236 L HN 0.745 nan 8.230 nan 0.000 0.432 237 W N 0.753 122.044 121.300 -0.015 0.000 2.342 237 W HA -0.231 4.431 4.660 0.003 0.000 0.297 237 W C 2.290 178.808 176.519 -0.003 0.000 1.213 237 W CA 1.587 58.924 57.345 -0.013 0.000 1.251 237 W CB -0.039 29.403 29.460 -0.030 0.000 1.136 237 W HN 0.095 nan 8.180 nan 0.000 0.526 238 A N -0.265 122.598 122.820 0.072 0.000 2.208 238 A HA 0.365 4.687 4.320 0.004 0.000 0.209 238 A C 1.719 179.262 177.584 -0.069 0.000 1.161 238 A CA 0.976 52.962 52.037 -0.086 0.000 0.782 238 A CB -1.066 17.961 19.000 0.045 0.000 0.816 238 A HN 0.876 nan 8.150 nan 0.000 0.477 239 G N -0.480 108.317 108.800 -0.005 0.000 2.198 239 G HA2 -0.224 3.738 3.960 0.004 0.000 0.257 239 G HA3 -0.224 3.738 3.960 0.004 0.000 0.257 239 G C 0.493 175.477 174.900 0.140 0.000 1.042 239 G CA 0.581 45.718 45.100 0.062 0.000 0.791 239 G HN 0.357 nan 8.290 nan 0.000 0.502 240 K N -0.955 119.484 120.400 0.066 0.000 2.447 240 K HA 0.252 4.575 4.320 0.004 0.000 0.205 240 K C 0.676 177.208 176.600 -0.113 0.000 1.059 240 K CA -0.492 55.729 56.287 -0.110 0.000 1.065 240 K CB 0.742 33.141 32.500 -0.168 0.000 0.885 240 K HN 0.382 nan 8.250 nan 0.000 0.545 241 L N 2.276 123.568 121.223 0.114 0.000 2.401 241 L HA 0.167 4.510 4.340 0.004 0.000 0.283 241 L C 0.348 177.476 176.870 0.429 0.000 1.151 241 L CA 0.166 55.095 54.840 0.148 0.000 0.942 241 L CB -0.334 41.759 42.059 0.057 0.000 1.283 241 L HN -0.076 nan 8.230 nan 0.000 0.442 242 F N 2.793 122.843 119.950 0.167 0.000 2.569 242 F HA 0.207 4.736 4.527 0.003 0.000 0.295 242 F C 1.175 177.156 175.800 0.302 0.000 1.115 242 F CA 0.088 58.208 58.000 0.200 0.000 1.450 242 F CB -0.505 38.589 39.000 0.155 0.000 1.107 242 F HN 0.552 nan 8.300 nan 0.000 0.563 243 H N -1.694 117.574 119.070 0.329 0.000 2.950 243 H HA 0.453 5.012 4.556 0.004 0.000 0.307 243 H C -1.562 173.828 175.328 0.104 0.000 1.403 243 H CA -0.715 55.476 56.048 0.238 0.000 1.145 243 H CB 1.961 31.818 29.762 0.159 0.000 1.844 243 H HN -0.041 nan 8.280 nan 0.000 0.515 244 I N 1.893 122.396 120.570 -0.111 0.000 2.841 244 I HA 0.200 4.372 4.170 0.004 0.000 0.298 244 I C -1.536 174.580 176.117 -0.001 0.000 1.304 244 I CA -0.591 60.689 61.300 -0.033 0.000 1.019 244 I CB 2.226 40.099 38.000 -0.211 0.000 1.282 244 I HN 0.438 nan 8.210 nan 0.000 0.432 245 D N 7.278 127.731 120.400 0.089 0.000 2.344 245 D HA 0.522 5.164 4.640 0.004 0.000 0.239 245 D C -0.914 175.325 176.300 -0.101 0.000 1.064 245 D CA 0.091 54.128 54.000 0.062 0.000 0.829 245 D CB 1.931 42.795 40.800 0.106 0.000 1.129 245 D HN 0.308 nan 8.370 nan 0.000 0.506 246 L N 3.450 124.539 121.223 -0.222 0.000 2.307 246 L HA 0.540 4.882 4.340 0.004 0.000 0.284 246 L C 0.312 177.225 176.870 0.071 0.000 1.023 246 L CA -0.669 54.044 54.840 -0.212 0.000 0.810 246 L CB 0.933 42.599 42.059 -0.656 0.000 1.231 246 L HN 0.425 nan 8.230 nan 0.000 0.423 247 N N 1.552 120.368 118.700 0.193 0.000 3.441 247 N HA 0.566 5.309 4.740 0.004 0.000 0.313 247 N C -1.012 174.583 175.510 0.142 0.000 1.526 247 N CA -0.528 52.646 53.050 0.206 0.000 0.871 247 N CB 1.096 39.635 38.487 0.088 0.000 1.779 247 N HN 0.503 nan 8.380 nan 0.000 0.529 248 G N -1.508 107.310 108.800 0.029 0.000 2.563 248 G HA2 0.582 4.544 3.960 0.004 0.000 0.302 248 G HA3 0.582 4.544 3.960 0.004 0.000 0.302 248 G C -1.791 173.062 174.900 -0.078 0.000 1.301 248 G CA -0.369 44.701 45.100 -0.051 0.000 0.965 248 G HN 0.707 nan 8.290 nan 0.000 0.480 249 Q N 0.157 119.898 119.800 -0.100 0.000 2.284 249 Q HA 0.327 4.670 4.340 0.004 0.000 0.269 249 Q C -1.405 174.532 176.000 -0.105 0.000 1.026 249 Q CA -0.674 55.058 55.803 -0.118 0.000 0.831 249 Q CB 1.486 30.153 28.738 -0.118 0.000 1.322 249 Q HN 0.444 nan 8.270 nan 0.000 0.419 250 N N 3.114 121.744 118.700 -0.117 0.000 3.105 250 N HA 0.460 5.203 4.740 0.004 0.000 0.256 250 N C -0.167 175.295 175.510 -0.080 0.000 1.174 250 N CA 0.944 53.943 53.050 -0.086 0.000 1.030 250 N CB 0.925 39.370 38.487 -0.071 0.000 1.305 250 N HN 0.947 nan 8.380 nan 0.000 0.509 251 G N 0.954 109.715 108.800 -0.065 0.000 2.615 251 G HA2 -0.243 3.719 3.960 0.004 0.000 0.218 251 G HA3 -0.243 3.719 3.960 0.004 0.000 0.218 251 G C -0.349 174.522 174.900 -0.047 0.000 1.339 251 G CA -0.824 44.250 45.100 -0.045 0.000 0.884 251 G HN 0.397 nan 8.290 nan 0.000 0.559 252 I N 2.244 122.799 120.570 -0.025 0.000 2.294 252 I HA 0.471 4.644 4.170 0.004 0.000 0.295 252 I C 0.734 176.846 176.117 -0.009 0.000 1.098 252 I CA 0.184 61.476 61.300 -0.014 0.000 1.277 252 I CB 0.256 38.257 38.000 0.002 0.000 1.434 252 I HN 0.828 nan 8.210 nan 0.000 0.498 253 K N 4.939 125.323 120.400 -0.025 0.000 2.597 253 K HA 0.322 4.644 4.320 0.004 0.000 0.278 253 K C -0.839 175.761 176.600 -0.000 0.000 0.984 253 K CA -1.068 55.229 56.287 0.016 0.000 0.775 253 K CB 0.504 33.013 32.500 0.014 0.000 1.465 253 K HN 0.194 nan 8.250 nan 0.000 0.351 254 Y N 0.476 120.789 120.300 0.022 0.000 2.607 254 Y HA 0.144 4.697 4.550 0.004 0.000 0.348 254 Y C 0.050 175.957 175.900 0.011 0.000 1.261 254 Y CA -0.438 57.676 58.100 0.023 0.000 1.480 254 Y CB -0.017 38.470 38.460 0.045 0.000 1.358 254 Y HN 0.619 nan 8.280 nan 0.000 0.630 255 D N 2.409 122.805 120.400 -0.006 0.000 2.348 255 D HA 0.026 4.668 4.640 0.004 0.000 0.259 255 D C 0.403 176.615 176.300 -0.146 0.000 1.296 255 D CA 0.305 54.259 54.000 -0.077 0.000 0.931 255 D CB 0.666 41.467 40.800 0.002 0.000 1.067 255 D HN 0.723 nan 8.370 nan 0.000 0.503 256 Q N 1.956 121.561 119.800 -0.324 0.000 2.137 256 Q HA -0.047 4.295 4.340 0.004 0.000 0.198 256 Q C -0.067 175.860 176.000 -0.120 0.000 0.960 256 Q CA 0.493 56.138 55.803 -0.264 0.000 0.847 256 Q CB 0.237 28.784 28.738 -0.318 0.000 0.915 256 Q HN 0.531 nan 8.270 nan 0.000 0.448 257 D N 0.568 120.907 120.400 -0.102 0.000 2.697 257 D HA -0.159 4.484 4.640 0.004 0.000 0.238 257 D C -0.846 175.468 176.300 0.024 0.000 1.152 257 D CA 0.649 54.617 54.000 -0.055 0.000 0.666 257 D CB -1.337 39.393 40.800 -0.117 0.000 1.037 257 D HN 0.216 nan 8.370 nan 0.000 0.423 258 L N -0.367 120.871 121.223 0.024 0.000 2.476 258 L HA 0.260 4.602 4.340 0.004 0.000 0.255 258 L C 1.728 178.688 176.870 0.150 0.000 1.218 258 L CA -0.669 54.220 54.840 0.081 0.000 0.819 258 L CB 0.338 42.403 42.059 0.011 0.000 1.119 258 L HN 0.148 nan 8.230 nan 0.000 0.485 259 R N 0.529 121.110 120.500 0.135 0.000 2.734 259 R HA 0.048 4.390 4.340 0.004 0.000 0.266 259 R C -0.434 175.832 176.300 -0.057 0.000 1.044 259 R CA -0.553 55.504 56.100 -0.071 0.000 1.128 259 R CB 0.187 30.359 30.300 -0.215 0.000 1.010 259 R HN 0.351 nan 8.270 nan 0.000 0.461 260 F N 1.742 121.561 119.950 -0.218 0.000 2.578 260 F HA 0.235 4.764 4.527 0.003 0.000 0.376 260 F C 1.346 177.089 175.800 -0.094 0.000 1.085 260 F CA 1.713 59.667 58.000 -0.076 0.000 1.260 260 F CB 0.598 39.665 39.000 0.112 0.000 1.095 260 F HN 0.939 nan 8.300 nan 0.000 0.573 261 G N 3.237 111.490 108.800 -0.913 0.000 2.279 261 G HA2 -0.122 3.840 3.960 0.004 0.000 0.223 261 G HA3 -0.122 3.840 3.960 0.004 0.000 0.223 261 G C 0.327 175.006 174.900 -0.367 0.000 1.015 261 G CA -0.020 44.652 45.100 -0.713 0.000 0.621 261 G HN 1.272 nan 8.290 nan 0.000 0.506 262 A N 0.113 122.780 122.820 -0.255 0.000 2.327 262 A HA 0.823 5.145 4.320 0.004 0.000 0.255 262 A C 1.989 179.484 177.584 -0.147 0.000 1.099 262 A CA 1.989 53.932 52.037 -0.157 0.000 0.801 262 A CB -0.025 18.917 19.000 -0.096 0.000 1.062 262 A HN 2.533 nan 8.150 nan 0.000 0.496 263 G N -0.235 108.500 108.800 -0.107 0.000 2.527 263 G HA2 -0.198 3.764 3.960 0.004 0.000 0.262 263 G HA3 -0.198 3.764 3.960 0.004 0.000 0.262 263 G C -0.104 174.739 174.900 -0.095 0.000 1.153 263 G CA 0.503 45.546 45.100 -0.095 0.000 0.954 263 G HN 1.219 nan 8.290 nan 0.000 0.552 264 D N 1.347 121.695 120.400 -0.086 0.000 2.441 264 D HA 0.418 5.060 4.640 0.004 0.000 0.221 264 D C 1.503 177.757 176.300 -0.077 0.000 1.156 264 D CA -0.383 53.581 54.000 -0.060 0.000 0.896 264 D CB 0.969 41.754 40.800 -0.024 0.000 1.028 264 D HN 0.405 nan 8.370 nan 0.000 0.509 265 L N 5.309 126.473 121.223 -0.098 0.000 2.056 265 L HA -0.035 4.307 4.340 0.004 0.000 0.207 265 L C 2.087 178.905 176.870 -0.086 0.000 1.078 265 L CA 1.474 56.233 54.840 -0.134 0.000 0.749 265 L CB -0.177 41.796 42.059 -0.144 0.000 0.901 265 L HN 0.311 nan 8.230 nan 0.000 0.433 266 R N -0.309 120.164 120.500 -0.045 0.000 2.096 266 R HA -0.051 4.291 4.340 0.004 0.000 0.235 266 R C 2.148 178.541 176.300 0.154 0.000 1.127 266 R CA 1.229 57.329 56.100 -0.000 0.000 0.968 266 R CB -0.841 29.492 30.300 0.055 0.000 0.861 266 R HN 0.516 nan 8.270 nan 0.000 0.440 267 A N 1.243 124.162 122.820 0.165 0.000 1.933 267 A HA -0.074 4.248 4.320 0.004 0.000 0.218 267 A C 2.378 180.094 177.584 0.219 0.000 1.175 267 A CA 1.648 53.829 52.037 0.239 0.000 0.628 267 A CB -0.420 18.678 19.000 0.164 0.000 0.814 267 A HN 0.356 nan 8.150 nan 0.000 0.444 268 A N -1.063 121.813 122.820 0.093 0.000 1.933 268 A HA -0.022 4.300 4.320 0.004 0.000 0.218 268 A C 2.024 179.664 177.584 0.093 0.000 1.175 268 A CA 1.525 53.611 52.037 0.082 0.000 0.628 268 A CB -0.692 18.130 19.000 -0.295 0.000 0.814 268 A HN 0.727 nan 8.150 nan 0.000 0.444 269 F N -0.775 119.077 119.950 -0.163 0.000 2.102 269 F HA -0.180 4.348 4.527 0.003 0.000 0.298 269 F C 1.959 177.598 175.800 -0.268 0.000 1.105 269 F CA 1.789 59.600 58.000 -0.316 0.000 1.239 269 F CB -0.476 38.196 39.000 -0.548 0.000 0.991 269 F HN 0.379 nan 8.300 nan 0.000 0.474 270 W N -0.102 121.203 121.300 0.009 0.000 2.425 270 W HA -0.082 4.582 4.660 0.006 0.000 0.277 270 W C 2.134 178.606 176.519 -0.077 0.000 1.231 270 W CA 0.460 57.747 57.345 -0.097 0.000 1.248 270 W CB -0.456 29.029 29.460 0.042 0.000 1.117 270 W HN 0.144 nan 8.180 nan 0.000 0.568 271 L N 0.015 121.366 121.223 0.214 0.000 2.027 271 L HA -0.145 4.198 4.340 0.004 0.000 0.206 271 L C 2.126 179.037 176.870 0.067 0.000 1.074 271 L CA 1.792 56.740 54.840 0.182 0.000 0.745 271 L CB -1.081 41.169 42.059 0.319 0.000 0.898 271 L HN -0.152 nan 8.230 nan 0.000 0.433 272 V N 0.159 120.059 119.914 -0.022 0.000 2.343 272 V HA -0.313 3.809 4.120 0.004 0.000 0.247 272 V C 2.347 178.346 176.094 -0.159 0.000 1.051 272 V CA 1.960 64.163 62.300 -0.162 0.000 1.036 272 V CB -0.853 30.751 31.823 -0.365 0.000 0.654 272 V HN 0.625 nan 8.190 nan 0.000 0.451 273 D N -0.069 120.171 120.400 -0.267 0.000 2.116 273 D HA -0.226 4.417 4.640 0.004 0.000 0.193 273 D C 1.977 178.266 176.300 -0.018 0.000 0.998 273 D CA 1.719 55.600 54.000 -0.198 0.000 0.836 273 D CB -0.156 40.462 40.800 -0.304 0.000 0.951 273 D HN 0.300 nan 8.370 nan 0.000 0.449 274 L N 0.110 121.352 121.223 0.031 0.000 2.027 274 L HA -0.025 4.317 4.340 0.004 0.000 0.206 274 L C 2.212 179.113 176.870 0.052 0.000 1.074 274 L CA 1.476 56.349 54.840 0.055 0.000 0.745 274 L CB -0.643 41.450 42.059 0.056 0.000 0.898 274 L HN 0.211 nan 8.230 nan 0.000 0.433 275 L N -0.581 120.674 121.223 0.053 0.000 2.042 275 L HA -0.194 4.149 4.340 0.004 0.000 0.210 275 L C 2.674 179.629 176.870 0.140 0.000 1.076 275 L CA 1.294 56.196 54.840 0.104 0.000 0.749 275 L CB -0.742 41.404 42.059 0.145 0.000 0.893 275 L HN 0.334 nan 8.230 nan 0.000 0.432 276 E N -0.242 120.018 120.200 0.100 0.000 2.107 276 E HA -0.140 4.212 4.350 0.004 0.000 0.191 276 E C 2.386 179.024 176.600 0.064 0.000 0.982 276 E CA 1.522 57.974 56.400 0.087 0.000 0.809 276 E CB -0.194 29.540 29.700 0.056 0.000 0.756 276 E HN 0.499 nan 8.360 nan 0.000 0.459 277 S N 0.466 116.199 115.700 0.055 0.000 2.436 277 S HA 0.093 4.565 4.470 0.004 0.000 0.228 277 S C 2.008 176.643 174.600 0.058 0.000 1.014 277 S CA 0.742 58.973 58.200 0.052 0.000 0.950 277 S CB 0.109 63.343 63.200 0.056 0.000 0.784 277 S HN 0.172 nan 8.310 nan 0.000 0.504 278 A N 0.784 123.647 122.820 0.072 0.000 2.208 278 A HA 0.546 4.868 4.320 0.004 0.000 0.209 278 A C 1.697 179.330 177.584 0.083 0.000 1.161 278 A CA 0.489 52.572 52.037 0.078 0.000 0.782 278 A CB -1.263 17.790 19.000 0.088 0.000 0.816 278 A HN 1.549 nan 8.150 nan 0.000 0.477 279 G N -1.269 107.579 108.800 0.080 0.000 2.246 279 G HA2 -0.329 3.633 3.960 0.004 0.000 0.273 279 G HA3 -0.329 3.633 3.960 0.004 0.000 0.273 279 G C 0.006 174.947 174.900 0.068 0.000 1.055 279 G CA 0.242 45.375 45.100 0.055 0.000 0.851 279 G HN 1.102 nan 8.290 nan 0.000 0.500 280 Y N 1.309 121.610 120.300 0.001 0.000 2.805 280 Y HA 0.296 4.848 4.550 0.003 0.000 0.331 280 Y C 1.362 177.237 175.900 -0.041 0.000 1.241 280 Y CA 0.430 58.524 58.100 -0.010 0.000 1.546 280 Y CB 0.767 39.225 38.460 -0.003 0.000 1.248 280 Y HN 0.539 nan 8.280 nan 0.000 0.559 281 S N 3.295 118.602 115.700 -0.656 0.000 2.578 281 S HA 0.376 4.848 4.470 0.004 0.000 0.231 281 S C 0.785 174.925 174.600 -0.766 0.000 0.994 281 S CA -0.076 57.780 58.200 -0.573 0.000 0.956 281 S CB -0.325 62.697 63.200 -0.297 0.000 0.870 281 S HN 0.901 nan 8.310 nan 0.000 0.494 282 G N 2.017 109.984 108.800 -1.387 0.000 2.553 282 G HA2 0.547 4.509 3.960 0.004 0.000 0.278 282 G HA3 0.547 4.509 3.960 0.004 0.000 0.278 282 G C -2.982 171.610 174.900 -0.514 0.000 1.349 282 G CA -1.732 42.920 45.100 -0.746 0.000 1.037 282 G HN 0.279 nan 8.290 nan 0.000 0.508 283 P HA 0.281 nan 4.420 nan 0.000 0.271 283 P C -0.581 176.593 177.300 -0.211 0.000 1.218 283 P CA -0.230 62.743 63.100 -0.212 0.000 0.780 283 P CB 0.570 32.209 31.700 -0.102 0.000 0.901 284 R N 1.411 121.732 120.500 -0.299 0.000 2.565 284 R HA 0.211 4.553 4.340 0.004 0.000 0.286 284 R C 0.186 176.112 176.300 -0.622 0.000 1.256 284 R CA -0.109 55.715 56.100 -0.459 0.000 1.238 284 R CB -0.643 29.302 30.300 -0.591 0.000 1.153 284 R HN 0.536 nan 8.270 nan 0.000 0.553 285 H N 3.107 121.777 119.070 -0.667 0.000 2.527 285 H HA 0.214 4.772 4.556 0.004 0.000 0.321 285 H C -0.834 174.059 175.328 -0.725 0.000 1.087 285 H CA -0.525 55.192 56.048 -0.552 0.000 1.337 285 H CB 0.648 30.295 29.762 -0.192 0.000 1.440 285 H HN 0.253 nan 8.280 nan 0.000 0.490 286 F N 3.190 122.643 119.950 -0.828 0.000 2.404 286 F HA 0.110 4.639 4.527 0.003 0.000 0.354 286 F C 0.450 175.904 175.800 -0.577 0.000 1.122 286 F CA -0.816 56.796 58.000 -0.646 0.000 1.080 286 F CB 1.142 39.680 39.000 -0.770 0.000 1.131 286 F HN 0.499 nan 8.300 nan 0.000 0.471 287 D N 5.479 125.813 120.400 -0.111 0.000 2.479 287 D HA 0.253 4.895 4.640 0.004 0.000 0.247 287 D C -1.186 175.224 176.300 0.183 0.000 1.119 287 D CA -0.123 53.907 54.000 0.050 0.000 0.922 287 D CB 0.110 41.011 40.800 0.167 0.000 1.014 287 D HN 0.227 nan 8.370 nan 0.000 0.510 288 F N 0.125 120.053 119.950 -0.036 0.000 2.643 288 F HA 0.661 5.190 4.527 0.005 0.000 0.314 288 F C -1.378 174.389 175.800 -0.054 0.000 1.096 288 F CA -1.238 56.743 58.000 -0.032 0.000 0.953 288 F CB 1.278 40.285 39.000 0.012 0.000 1.345 288 F HN -0.207 nan 8.300 nan 0.000 0.468 289 K N 2.809 122.933 120.400 -0.459 0.000 2.450 289 K HA 0.454 4.776 4.320 0.004 0.000 0.257 289 K C -2.865 173.544 176.600 -0.318 0.000 0.953 289 K CA -1.910 54.032 56.287 -0.574 0.000 0.844 289 K CB 1.881 33.898 32.500 -0.804 0.000 1.103 289 K HN 0.322 nan 8.250 nan 0.000 0.429 290 P HA 0.111 nan 4.420 nan 0.000 0.271 290 P C -2.538 174.880 177.300 0.197 0.000 1.220 290 P CA -1.312 61.808 63.100 0.034 0.000 0.768 290 P CB -0.001 31.687 31.700 -0.019 0.000 0.848 291 P HA -0.014 nan 4.420 nan 0.000 0.266 291 P C 1.005 178.417 177.300 0.187 0.000 1.193 291 P CA 0.040 63.276 63.100 0.227 0.000 0.770 291 P CB 0.401 32.181 31.700 0.132 0.000 0.836 292 R N 0.922 121.545 120.500 0.206 0.000 2.307 292 R HA -0.051 4.291 4.340 0.004 0.000 0.199 292 R C 1.040 177.308 176.300 -0.053 0.000 1.000 292 R CA 1.396 57.485 56.100 -0.019 0.000 1.023 292 R CB -1.190 29.042 30.300 -0.113 0.000 0.908 292 R HN 0.449 nan 8.270 nan 0.000 0.473 293 T N -1.955 112.597 114.554 -0.003 0.000 3.007 293 T HA -0.031 4.321 4.350 0.004 0.000 0.270 293 T C 0.382 175.053 174.700 -0.048 0.000 1.107 293 T CA 0.494 62.581 62.100 -0.022 0.000 1.118 293 T CB -0.066 68.804 68.868 0.004 0.000 0.889 293 T HN 0.195 nan 8.240 nan 0.000 0.506 294 E N 2.981 123.145 120.200 -0.061 0.000 2.277 294 E HA 0.373 4.725 4.350 0.004 0.000 0.274 294 E C -0.236 176.263 176.600 -0.170 0.000 1.022 294 E CA -0.644 55.706 56.400 -0.083 0.000 0.853 294 E CB 1.064 30.732 29.700 -0.055 0.000 1.086 294 E HN 0.625 nan 8.360 nan 0.000 0.397 295 D N -0.099 120.208 120.400 -0.155 0.000 2.506 295 D HA 0.061 4.703 4.640 0.004 0.000 0.272 295 D C 0.759 176.913 176.300 -0.244 0.000 1.214 295 D CA -0.510 53.343 54.000 -0.245 0.000 1.067 295 D CB 0.129 40.855 40.800 -0.124 0.000 1.117 295 D HN 0.169 nan 8.370 nan 0.000 0.578 296 F N -0.105 119.806 119.950 -0.065 0.000 2.216 296 F HA -0.081 4.448 4.527 0.003 0.000 0.300 296 F C 1.947 177.703 175.800 -0.074 0.000 1.085 296 F CA 1.005 58.929 58.000 -0.126 0.000 1.326 296 F CB -0.548 38.470 39.000 0.030 0.000 1.027 296 F HN 0.245 nan 8.300 nan 0.000 0.497 297 D N -0.291 120.243 120.400 0.224 0.000 2.144 297 D HA -0.133 4.509 4.640 0.004 0.000 0.199 297 D C 2.552 178.929 176.300 0.127 0.000 0.984 297 D CA 1.479 55.613 54.000 0.224 0.000 0.834 297 D CB -0.828 40.066 40.800 0.156 0.000 0.955 297 D HN 0.340 nan 8.370 nan 0.000 0.465 298 G N 0.506 109.328 108.800 0.038 0.000 2.422 298 G HA2 -0.167 3.795 3.960 0.004 0.000 0.218 298 G HA3 -0.167 3.795 3.960 0.004 0.000 0.218 298 G C 1.884 176.772 174.900 -0.021 0.000 1.140 298 G CA 0.490 45.597 45.100 0.011 0.000 0.775 298 G HN 0.216 nan 8.290 nan 0.000 0.545 299 V N -0.111 119.720 119.914 -0.140 0.000 2.287 299 V HA -0.197 3.925 4.120 0.004 0.000 0.248 299 V C 2.446 178.397 176.094 -0.238 0.000 1.053 299 V CA 1.905 64.041 62.300 -0.275 0.000 1.027 299 V CB -0.625 30.875 31.823 -0.538 0.000 0.646 299 V HN 0.657 nan 8.190 nan 0.000 0.447 300 W N -0.339 121.024 121.300 0.105 0.000 2.467 300 W HA 0.057 4.719 4.660 0.003 0.000 0.275 300 W C 2.531 179.059 176.519 0.016 0.000 1.239 300 W CA 0.600 57.967 57.345 0.036 0.000 1.266 300 W CB -0.416 29.055 29.460 0.020 0.000 1.112 300 W HN 0.172 nan 8.180 nan 0.000 0.576 301 A N -0.296 122.644 122.820 0.199 0.000 1.898 301 A HA -0.195 4.127 4.320 0.004 0.000 0.216 301 A C 2.015 179.636 177.584 0.061 0.000 1.181 301 A CA 1.997 54.102 52.037 0.113 0.000 0.620 301 A CB -1.111 17.939 19.000 0.083 0.000 0.819 301 A HN 0.168 nan 8.150 nan 0.000 0.442 302 S N -0.594 115.153 115.700 0.078 0.000 2.368 302 S HA -0.021 4.451 4.470 0.004 0.000 0.224 302 S C 2.217 176.783 174.600 -0.057 0.000 1.029 302 S CA 1.420 59.663 58.200 0.071 0.000 0.988 302 S CB -0.426 62.925 63.200 0.251 0.000 0.838 302 S HN 0.774 nan 8.310 nan 0.000 0.462 303 A N 1.224 124.079 122.820 0.058 0.000 1.902 303 A HA 0.137 4.459 4.320 0.004 0.000 0.217 303 A C 2.385 179.898 177.584 -0.118 0.000 1.181 303 A CA 1.857 53.848 52.037 -0.077 0.000 0.623 303 A CB -1.235 17.723 19.000 -0.070 0.000 0.818 303 A HN 0.661 nan 8.150 nan 0.000 0.443 304 A N -0.481 122.317 122.820 -0.037 0.000 1.933 304 A HA 0.128 4.450 4.320 0.004 0.000 0.218 304 A C 2.399 179.913 177.584 -0.117 0.000 1.175 304 A CA 1.863 53.874 52.037 -0.043 0.000 0.628 304 A CB -1.361 17.649 19.000 0.017 0.000 0.814 304 A HN 0.745 nan 8.150 nan 0.000 0.444 305 G N -0.828 107.893 108.800 -0.132 0.000 2.422 305 G HA2 -0.272 3.690 3.960 0.004 0.000 0.218 305 G HA3 -0.272 3.690 3.960 0.004 0.000 0.218 305 G C 1.564 176.303 174.900 -0.268 0.000 1.146 305 G CA 1.268 46.271 45.100 -0.162 0.000 0.769 305 G HN 0.516 nan 8.290 nan 0.000 0.547 306 C N 0.424 119.438 119.300 -0.477 0.000 2.393 306 C HA -0.093 4.369 4.460 0.004 0.000 0.276 306 C C 3.013 177.597 174.990 -0.676 0.000 1.215 306 C CA 1.349 59.894 59.018 -0.789 0.000 1.743 306 C CB -0.854 25.834 27.740 -1.753 0.000 2.044 306 C HN 0.479 nan 8.230 nan 0.000 0.464 307 M N -0.448 118.739 119.600 -0.689 0.000 2.156 307 M HA -0.112 4.370 4.480 0.004 0.000 0.264 307 M C 2.484 178.642 176.300 -0.237 0.000 1.067 307 M CA 1.383 56.245 55.300 -0.730 0.000 1.131 307 M CB -0.622 31.618 32.600 -0.599 0.000 1.368 307 M HN 0.365 nan 8.290 nan 0.000 0.416 308 R N 0.786 121.214 120.500 -0.120 0.000 2.083 308 R HA -0.177 4.165 4.340 0.004 0.000 0.237 308 R C 1.783 178.065 176.300 -0.029 0.000 1.137 308 R CA 1.933 58.023 56.100 -0.016 0.000 0.951 308 R CB -0.161 30.119 30.300 -0.034 0.000 0.851 308 R HN 0.360 nan 8.270 nan 0.000 0.434 309 N N -0.323 118.353 118.700 -0.040 0.000 2.188 309 N HA -0.188 4.554 4.740 0.004 0.000 0.184 309 N C 1.487 177.081 175.510 0.140 0.000 1.018 309 N CA 1.115 54.143 53.050 -0.036 0.000 0.858 309 N CB -0.519 37.897 38.487 -0.118 0.000 0.989 309 N HN 0.297 nan 8.380 nan 0.000 0.426 310 Y N 1.735 122.191 120.300 0.260 0.000 2.128 310 Y HA -0.116 4.436 4.550 0.003 0.000 0.284 310 Y C 2.185 178.249 175.900 0.274 0.000 1.154 310 Y CA 1.492 59.831 58.100 0.398 0.000 1.149 310 Y CB -0.319 38.402 38.460 0.435 0.000 0.976 310 Y HN -0.019 nan 8.280 nan 0.000 0.505 311 L N -0.770 120.715 121.223 0.437 0.000 2.156 311 L HA -0.190 4.152 4.340 0.004 0.000 0.208 311 L C 2.264 179.236 176.870 0.171 0.000 1.095 311 L CA 0.975 56.049 54.840 0.389 0.000 0.770 311 L CB -0.450 41.882 42.059 0.456 0.000 0.914 311 L HN 0.277 nan 8.230 nan 0.000 0.439 312 I N -0.214 120.288 120.570 -0.114 0.000 2.202 312 I HA -0.300 3.872 4.170 0.004 0.000 0.242 312 I C 2.369 178.437 176.117 -0.081 0.000 1.091 312 I CA 1.336 62.437 61.300 -0.332 0.000 1.368 312 I CB -0.247 37.434 38.000 -0.531 0.000 1.058 312 I HN 0.192 nan 8.210 nan 0.000 0.410 313 L N 0.681 121.866 121.223 -0.063 0.000 2.131 313 L HA -0.223 4.119 4.340 0.004 0.000 0.210 313 L C 2.624 179.453 176.870 -0.068 0.000 1.092 313 L CA 1.320 56.139 54.840 -0.035 0.000 0.759 313 L CB -0.645 41.370 42.059 -0.073 0.000 0.903 313 L HN 0.264 nan 8.230 nan 0.000 0.435 314 K N 0.684 121.031 120.400 -0.088 0.000 2.057 314 K HA -0.264 4.058 4.320 0.004 0.000 0.207 314 K C 2.086 178.714 176.600 0.047 0.000 1.049 314 K CA 1.800 58.059 56.287 -0.046 0.000 0.931 314 K CB -0.043 32.497 32.500 0.067 0.000 0.714 314 K HN 0.321 nan 8.250 nan 0.000 0.440 315 E N 0.135 120.406 120.200 0.118 0.000 2.051 315 E HA -0.207 4.145 4.350 0.004 0.000 0.192 315 E C 1.954 178.643 176.600 0.149 0.000 0.991 315 E CA 0.855 57.352 56.400 0.161 0.000 0.799 315 E CB 0.130 29.993 29.700 0.271 0.000 0.748 315 E HN 0.203 nan 8.360 nan 0.000 0.449 316 R N 0.210 120.802 120.500 0.154 0.000 2.092 316 R HA -0.029 4.313 4.340 0.004 0.000 0.231 316 R C 2.234 178.700 176.300 0.277 0.000 1.119 316 R CA 1.146 57.382 56.100 0.226 0.000 0.970 316 R CB -0.953 29.477 30.300 0.215 0.000 0.864 316 R HN 0.272 nan 8.270 nan 0.000 0.440 317 A N 1.222 124.115 122.820 0.121 0.000 1.930 317 A HA 0.016 4.338 4.320 0.004 0.000 0.217 317 A C 2.375 179.996 177.584 0.061 0.000 1.175 317 A CA 1.587 53.580 52.037 -0.073 0.000 0.627 317 A CB -0.484 18.255 19.000 -0.435 0.000 0.815 317 A HN 0.316 nan 8.150 nan 0.000 0.443 318 A N -0.030 122.819 122.820 0.048 0.000 1.902 318 A HA 0.178 4.500 4.320 0.004 0.000 0.217 318 A C 2.486 180.096 177.584 0.044 0.000 1.181 318 A CA 1.967 54.033 52.037 0.049 0.000 0.623 318 A CB -0.967 18.065 19.000 0.053 0.000 0.818 318 A HN 1.018 nan 8.150 nan 0.000 0.443 319 A N -1.084 121.779 122.820 0.072 0.000 1.933 319 A HA -0.046 4.276 4.320 0.004 0.000 0.218 319 A C 2.029 179.498 177.584 -0.193 0.000 1.175 319 A CA 1.623 53.689 52.037 0.048 0.000 0.628 319 A CB -0.717 18.400 19.000 0.195 0.000 0.814 319 A HN 0.721 nan 8.150 nan 0.000 0.444 320 F N 0.697 120.382 119.950 -0.443 0.000 2.102 320 F HA -0.156 4.372 4.527 0.002 0.000 0.298 320 F C 2.305 177.956 175.800 -0.248 0.000 1.105 320 F CA 1.848 59.470 58.000 -0.630 0.000 1.239 320 F CB -0.101 38.795 39.000 -0.173 0.000 0.991 320 F HN 0.056 nan 8.300 nan 0.000 0.474 321 R N 0.334 120.734 120.500 -0.166 0.000 2.193 321 R HA 0.105 4.447 4.340 0.004 0.000 0.213 321 R C 2.111 178.307 176.300 -0.173 0.000 1.055 321 R CA 0.935 56.900 56.100 -0.225 0.000 0.995 321 R CB -1.095 29.186 30.300 -0.032 0.000 0.893 321 R HN 0.416 nan 8.270 nan 0.000 0.459 322 A N 0.999 123.748 122.820 -0.118 0.000 2.132 322 A HA -0.051 4.272 4.320 0.004 0.000 0.213 322 A C 0.563 178.111 177.584 -0.059 0.000 1.154 322 A CA -0.059 51.941 52.037 -0.062 0.000 0.753 322 A CB -0.057 18.933 19.000 -0.016 0.000 0.826 322 A HN 0.070 nan 8.150 nan 0.000 0.469 323 D N 0.164 120.506 120.400 -0.097 0.000 2.371 323 D HA 0.189 4.831 4.640 0.004 0.000 0.256 323 D C -1.766 174.515 176.300 -0.032 0.000 1.193 323 D CA -2.018 51.971 54.000 -0.018 0.000 0.881 323 D CB 1.227 42.060 40.800 0.055 0.000 1.143 323 D HN 0.014 nan 8.370 nan 0.000 0.473 324 P HA -0.091 nan 4.420 nan 0.000 0.220 324 P C 1.030 178.329 177.300 -0.000 0.000 1.148 324 P CA 0.790 63.886 63.100 -0.006 0.000 0.803 324 P CB 0.321 32.026 31.700 0.008 0.000 0.782 325 E N -0.517 119.697 120.200 0.023 0.000 2.110 325 E HA -0.118 4.234 4.350 0.004 0.000 0.193 325 E C 1.767 178.380 176.600 0.021 0.000 0.988 325 E CA 0.833 57.255 56.400 0.035 0.000 0.804 325 E CB -0.255 29.484 29.700 0.066 0.000 0.745 325 E HN -0.021 nan 8.360 nan 0.000 0.458 326 V N 0.914 120.815 119.914 -0.022 0.000 2.379 326 V HA -0.247 3.875 4.120 0.004 0.000 0.245 326 V C 2.159 178.182 176.094 -0.117 0.000 1.044 326 V CA 1.708 63.938 62.300 -0.116 0.000 1.036 326 V CB -0.416 31.161 31.823 -0.410 0.000 0.664 326 V HN 0.294 nan 8.190 nan 0.000 0.453 327 Q N -0.195 119.542 119.800 -0.105 0.000 2.124 327 Q HA -0.272 4.070 4.340 0.004 0.000 0.202 327 Q C 2.283 178.271 176.000 -0.020 0.000 0.977 327 Q CA 1.871 57.636 55.803 -0.064 0.000 0.850 327 Q CB -0.193 28.515 28.738 -0.051 0.000 0.901 327 Q HN 0.709 nan 8.270 nan 0.000 0.429 328 E N 0.524 120.720 120.200 -0.007 0.000 2.072 328 E HA -0.184 4.168 4.350 0.004 0.000 0.191 328 E C 1.936 178.551 176.600 0.024 0.000 0.985 328 E CA 0.888 57.294 56.400 0.010 0.000 0.801 328 E CB -0.042 29.667 29.700 0.015 0.000 0.750 328 E HN 0.356 nan 8.360 nan 0.000 0.452 329 A N 0.917 123.758 122.820 0.034 0.000 1.933 329 A HA -0.143 4.179 4.320 0.004 0.000 0.218 329 A C 2.157 179.788 177.584 0.079 0.000 1.175 329 A CA 0.954 53.030 52.037 0.065 0.000 0.628 329 A CB -0.561 18.497 19.000 0.097 0.000 0.814 329 A HN 0.283 nan 8.150 nan 0.000 0.444 330 L N -1.134 120.124 121.223 0.058 0.000 2.046 330 L HA -0.188 4.154 4.340 0.004 0.000 0.208 330 L C 2.871 179.781 176.870 0.065 0.000 1.077 330 L CA 1.465 56.349 54.840 0.073 0.000 0.747 330 L CB -0.431 41.650 42.059 0.036 0.000 0.896 330 L HN 0.351 nan 8.230 nan 0.000 0.432 331 R N -0.250 120.274 120.500 0.040 0.000 2.092 331 R HA -0.094 4.248 4.340 0.004 0.000 0.231 331 R C 2.409 178.729 176.300 0.034 0.000 1.119 331 R CA 1.177 57.297 56.100 0.034 0.000 0.970 331 R CB -0.440 29.872 30.300 0.021 0.000 0.864 331 R HN 0.338 nan 8.270 nan 0.000 0.440 332 A N 0.505 123.346 122.820 0.034 0.000 1.972 332 A HA -0.099 4.223 4.320 0.004 0.000 0.219 332 A C 1.922 179.513 177.584 0.011 0.000 1.169 332 A CA 1.495 53.544 52.037 0.020 0.000 0.635 332 A CB -0.140 18.874 19.000 0.022 0.000 0.810 332 A HN 0.185 nan 8.150 nan 0.000 0.446 333 S N -1.475 114.255 115.700 0.050 0.000 2.631 333 S HA 0.218 4.690 4.470 0.004 0.000 0.217 333 S C 0.442 175.101 174.600 0.098 0.000 0.958 333 S CA 0.142 58.378 58.200 0.061 0.000 0.920 333 S CB -0.032 63.324 63.200 0.259 0.000 0.776 333 S HN 0.530 nan 8.310 nan 0.000 0.517 334 R N 0.344 120.884 120.500 0.067 0.000 3.641 334 R HA -0.115 4.227 4.340 0.004 0.000 0.286 334 R C 0.586 176.934 176.300 0.081 0.000 1.153 334 R CA 0.172 56.309 56.100 0.061 0.000 0.775 334 R CB -2.442 27.884 30.300 0.044 0.000 1.215 334 R HN 0.260 nan 8.270 nan 0.000 0.474 335 L N 0.644 121.925 121.223 0.096 0.000 2.191 335 L HA -0.191 4.151 4.340 0.004 0.000 0.212 335 L C 2.209 179.108 176.870 0.048 0.000 1.103 335 L CA 2.483 57.368 54.840 0.075 0.000 0.769 335 L CB -1.008 41.095 42.059 0.074 0.000 0.908 335 L HN 0.486 nan 8.230 nan 0.000 0.438 336 D N -0.306 120.120 120.400 0.042 0.000 2.117 336 D HA -0.246 4.396 4.640 0.004 0.000 0.197 336 D C 1.640 177.957 176.300 0.029 0.000 0.987 336 D CA 1.095 55.114 54.000 0.031 0.000 0.829 336 D CB -0.323 40.493 40.800 0.026 0.000 0.961 336 D HN 0.403 nan 8.370 nan 0.000 0.460 337 E N -0.223 119.997 120.200 0.032 0.000 2.150 337 E HA -0.089 4.263 4.350 0.004 0.000 0.193 337 E C 2.172 178.788 176.600 0.026 0.000 0.985 337 E CA 0.126 56.543 56.400 0.028 0.000 0.814 337 E CB -0.092 29.626 29.700 0.031 0.000 0.752 337 E HN 0.171 nan 8.360 nan 0.000 0.466 338 L N 0.699 121.940 121.223 0.029 0.000 2.131 338 L HA -0.095 4.247 4.340 0.004 0.000 0.210 338 L C 2.041 178.917 176.870 0.012 0.000 1.092 338 L CA 1.756 56.607 54.840 0.018 0.000 0.759 338 L CB -0.276 41.793 42.059 0.017 0.000 0.903 338 L HN -0.020 nan 8.230 nan 0.000 0.435 339 A N -0.735 122.096 122.820 0.018 0.000 2.238 339 A HA 0.071 4.393 4.320 0.004 0.000 0.208 339 A C 1.018 178.615 177.584 0.022 0.000 1.177 339 A CA 0.028 52.077 52.037 0.021 0.000 0.804 339 A CB -0.468 18.546 19.000 0.024 0.000 0.823 339 A HN 0.400 nan 8.150 nan 0.000 0.482 340 R N 0.565 121.076 120.500 0.019 0.000 2.428 340 R HA 0.419 4.761 4.340 0.004 0.000 0.294 340 R C -2.734 173.576 176.300 0.016 0.000 1.000 340 R CA -1.929 54.181 56.100 0.018 0.000 0.960 340 R CB -0.034 30.276 30.300 0.016 0.000 1.076 340 R HN 0.036 nan 8.270 nan 0.000 0.475 341 P HA 0.003 nan 4.420 nan 0.000 0.266 341 P C 0.379 177.683 177.300 0.007 0.000 1.195 341 P CA 0.172 63.280 63.100 0.014 0.000 0.768 341 P CB 0.600 32.309 31.700 0.014 0.000 0.838 342 T N 0.900 115.455 114.554 0.002 0.000 2.821 342 T HA 0.006 4.358 4.350 0.004 0.000 0.267 342 T C 0.925 175.619 174.700 -0.010 0.000 1.046 342 T CA 1.659 63.754 62.100 -0.008 0.000 1.139 342 T CB -0.112 68.748 68.868 -0.014 0.000 0.871 342 T HN 0.572 nan 8.240 nan 0.000 0.454 343 A N -0.201 122.616 122.820 -0.005 0.000 3.474 343 A HA 0.766 5.088 4.320 0.004 0.000 0.251 343 A C 1.159 178.742 177.584 -0.002 0.000 1.062 343 A CA 0.137 52.170 52.037 -0.007 0.000 0.945 343 A CB -0.049 18.943 19.000 -0.013 0.000 1.296 343 A HN 0.251 nan 8.150 nan 0.000 0.592 344 A N 0.699 123.520 122.820 0.002 0.000 2.070 344 A HA -0.072 4.250 4.320 0.004 0.000 0.220 344 A C 1.605 179.190 177.584 0.002 0.000 1.159 344 A CA 1.816 53.855 52.037 0.004 0.000 0.656 344 A CB -0.350 18.653 19.000 0.006 0.000 0.800 344 A HN 0.704 nan 8.150 nan 0.000 0.453 345 D N -1.039 119.361 120.400 0.001 0.000 2.310 345 D HA 0.276 4.918 4.640 0.004 0.000 0.212 345 D C 1.081 177.379 176.300 -0.002 0.000 0.965 345 D CA 1.004 55.004 54.000 -0.000 0.000 0.879 345 D CB -0.749 40.051 40.800 0.000 0.000 0.921 345 D HN 1.029 nan 8.370 nan 0.000 0.510 346 G N -0.156 108.642 108.800 -0.004 0.000 2.663 346 G HA2 -0.182 3.780 3.960 0.004 0.000 0.686 346 G HA3 -0.182 3.780 3.960 0.004 0.000 0.686 346 G C 0.041 174.935 174.900 -0.010 0.000 1.288 346 G CA -0.231 44.865 45.100 -0.006 0.000 0.836 346 G HN 0.288 nan 8.290 nan 0.000 0.584 347 L N 0.115 121.330 121.223 -0.012 0.000 2.017 347 L HA 0.011 4.353 4.340 0.004 0.000 0.208 347 L C 2.808 179.666 176.870 -0.019 0.000 1.073 347 L CA 3.347 58.177 54.840 -0.018 0.000 0.745 347 L CB -0.677 41.371 42.059 -0.018 0.000 0.894 347 L HN 0.844 nan 8.230 nan 0.000 0.432 348 Q N -0.351 119.440 119.800 -0.015 0.000 2.079 348 Q HA -0.093 4.249 4.340 0.004 0.000 0.200 348 Q C 2.142 178.135 176.000 -0.011 0.000 0.974 348 Q CA 2.039 57.834 55.803 -0.014 0.000 0.840 348 Q CB -0.453 28.279 28.738 -0.010 0.000 0.898 348 Q HN 0.591 nan 8.270 nan 0.000 0.430 349 A N 0.026 122.841 122.820 -0.008 0.000 1.969 349 A HA -0.111 4.211 4.320 0.004 0.000 0.218 349 A C 1.975 179.555 177.584 -0.006 0.000 1.169 349 A CA 1.338 53.373 52.037 -0.004 0.000 0.635 349 A CB -0.760 18.238 19.000 -0.002 0.000 0.810 349 A HN 0.478 nan 8.150 nan 0.000 0.445 350 L N -0.170 121.045 121.223 -0.013 0.000 2.046 350 L HA -0.097 4.245 4.340 0.004 0.000 0.208 350 L C 2.187 179.043 176.870 -0.023 0.000 1.077 350 L CA 1.711 56.539 54.840 -0.019 0.000 0.747 350 L CB -0.493 41.550 42.059 -0.028 0.000 0.896 350 L HN 0.388 nan 8.230 nan 0.000 0.432 351 L N -0.580 120.625 121.223 -0.029 0.000 2.131 351 L HA -0.176 4.166 4.340 0.004 0.000 0.210 351 L C 1.561 178.420 176.870 -0.019 0.000 1.092 351 L CA 1.093 55.910 54.840 -0.038 0.000 0.759 351 L CB -0.635 41.400 42.059 -0.040 0.000 0.903 351 L HN 0.317 nan 8.230 nan 0.000 0.435 352 D N -1.259 119.138 120.400 -0.006 0.000 2.339 352 D HA -0.028 4.614 4.640 0.004 0.000 0.217 352 D C 0.367 176.678 176.300 0.019 0.000 1.050 352 D CA 0.361 54.364 54.000 0.006 0.000 0.856 352 D CB 0.009 40.812 40.800 0.005 0.000 0.922 352 D HN 0.124 nan 8.370 nan 0.000 0.518 353 D N 0.921 121.332 120.400 0.019 0.000 2.374 353 D HA 0.070 4.713 4.640 0.004 0.000 0.240 353 D C 1.154 177.488 176.300 0.058 0.000 1.229 353 D CA -0.100 53.918 54.000 0.031 0.000 0.895 353 D CB 0.436 41.248 40.800 0.020 0.000 1.046 353 D HN -0.085 nan 8.370 nan 0.000 0.498 354 R N 1.310 121.849 120.500 0.065 0.000 2.189 354 R HA -0.088 4.254 4.340 0.004 0.000 0.223 354 R C 2.028 178.395 176.300 0.112 0.000 1.092 354 R CA 1.070 57.226 56.100 0.093 0.000 0.989 354 R CB 0.011 30.356 30.300 0.074 0.000 0.876 354 R HN 0.426 nan 8.270 nan 0.000 0.457 355 S N 0.089 115.846 115.700 0.095 0.000 2.507 355 S HA -0.004 4.468 4.470 0.004 0.000 0.235 355 S C 1.823 176.509 174.600 0.144 0.000 0.988 355 S CA 0.783 59.058 58.200 0.126 0.000 0.944 355 S CB 0.241 63.503 63.200 0.103 0.000 0.762 355 S HN 0.316 nan 8.310 nan 0.000 0.526 356 A N -0.818 122.055 122.820 0.089 0.000 2.218 356 A HA 0.549 4.871 4.320 0.004 0.000 0.209 356 A C 1.245 178.895 177.584 0.111 0.000 1.168 356 A CA 0.295 52.335 52.037 0.005 0.000 0.804 356 A CB -0.316 18.680 19.000 -0.006 0.000 0.834 356 A HN 0.650 nan 8.150 nan 0.000 0.482 357 F N -2.018 117.951 119.950 0.031 0.000 1.752 357 F HA 0.162 4.691 4.527 0.003 0.000 0.241 357 F C 1.421 177.284 175.800 0.105 0.000 1.241 357 F CA 0.553 58.589 58.000 0.059 0.000 1.308 357 F CB -0.345 38.660 39.000 0.008 0.000 1.944 357 F HN 0.043 nan 8.300 nan 0.000 0.212 358 E N 1.026 121.363 120.200 0.229 0.000 2.070 358 E HA -0.206 4.146 4.350 0.004 0.000 0.197 358 E C 0.665 177.279 176.600 0.024 0.000 1.004 358 E CA 2.273 58.736 56.400 0.105 0.000 0.805 358 E CB -0.163 29.624 29.700 0.145 0.000 0.744 358 E HN 0.546 nan 8.360 nan 0.000 0.451 359 E N -0.786 119.456 120.200 0.071 0.000 2.685 359 E HA 0.128 4.480 4.350 0.004 0.000 0.208 359 E C -0.780 175.873 176.600 0.088 0.000 0.996 359 E CA -0.471 55.958 56.400 0.048 0.000 1.054 359 E CB 0.236 29.964 29.700 0.047 0.000 1.075 359 E HN 0.072 nan 8.360 nan 0.000 0.460 360 F N 2.427 122.339 119.950 -0.063 0.000 2.467 360 F HA 0.112 4.641 4.527 0.003 0.000 0.362 360 F C 0.423 176.179 175.800 -0.073 0.000 1.090 360 F CA -1.082 56.885 58.000 -0.055 0.000 1.202 360 F CB 0.648 39.617 39.000 -0.052 0.000 1.113 360 F HN -0.148 nan 8.300 nan 0.000 0.541 361 D N 6.060 126.099 120.400 -0.602 0.000 2.435 361 D HA 0.064 4.706 4.640 0.004 0.000 0.230 361 D C 1.254 177.064 176.300 -0.817 0.000 1.215 361 D CA 0.012 53.689 54.000 -0.539 0.000 0.947 361 D CB 0.569 41.160 40.800 -0.347 0.000 1.048 361 D HN 0.449 nan 8.370 nan 0.000 0.512 362 V N 1.148 120.716 119.914 -0.576 0.000 2.515 362 V HA -0.116 4.006 4.120 0.004 0.000 0.250 362 V C 1.465 177.411 176.094 -0.246 0.000 1.058 362 V CA 1.113 63.171 62.300 -0.404 0.000 1.064 362 V CB -0.179 31.592 31.823 -0.087 0.000 0.675 362 V HN 0.228 nan 8.190 nan 0.000 0.461 363 D N 1.498 121.775 120.400 -0.205 0.000 2.117 363 D HA -0.018 4.624 4.640 0.004 0.000 0.198 363 D C 2.329 178.547 176.300 -0.137 0.000 0.982 363 D CA 1.840 55.761 54.000 -0.133 0.000 0.828 363 D CB -0.213 40.524 40.800 -0.105 0.000 0.967 363 D HN 0.572 nan 8.370 nan 0.000 0.464 364 A N 1.213 123.922 122.820 -0.184 0.000 1.902 364 A HA -0.029 4.293 4.320 0.004 0.000 0.217 364 A C 2.325 179.826 177.584 -0.138 0.000 1.181 364 A CA 2.075 54.022 52.037 -0.151 0.000 0.623 364 A CB -0.630 18.273 19.000 -0.163 0.000 0.818 364 A HN 0.228 nan 8.150 nan 0.000 0.443 365 A N -0.087 122.611 122.820 -0.204 0.000 1.902 365 A HA 0.163 4.485 4.320 0.004 0.000 0.217 365 A C 2.488 180.051 177.584 -0.036 0.000 1.181 365 A CA 2.045 54.026 52.037 -0.092 0.000 0.623 365 A CB -1.003 17.969 19.000 -0.047 0.000 0.818 365 A HN 1.076 nan 8.150 nan 0.000 0.443 366 A N -0.303 122.489 122.820 -0.047 0.000 1.972 366 A HA 0.204 4.526 4.320 0.004 0.000 0.219 366 A C 2.339 179.904 177.584 -0.033 0.000 1.169 366 A CA 1.807 53.830 52.037 -0.023 0.000 0.635 366 A CB -0.773 18.213 19.000 -0.024 0.000 0.810 366 A HN 1.071 nan 8.150 nan 0.000 0.446 367 A N -0.458 122.333 122.820 -0.047 0.000 2.168 367 A HA 0.059 4.381 4.320 0.004 0.000 0.215 367 A C 1.276 178.833 177.584 -0.045 0.000 1.152 367 A CA -0.056 51.955 52.037 -0.044 0.000 0.716 367 A CB -0.199 18.772 19.000 -0.048 0.000 0.794 367 A HN 0.499 nan 8.150 nan 0.000 0.465 368 R N 0.682 121.154 120.500 -0.046 0.000 2.351 368 R HA 0.318 4.660 4.340 0.004 0.000 0.318 368 R C 0.630 176.885 176.300 -0.074 0.000 1.055 368 R CA 0.209 56.277 56.100 -0.052 0.000 0.968 368 R CB 0.506 30.780 30.300 -0.044 0.000 0.974 368 R HN 0.330 nan 8.270 nan 0.000 0.439 369 G N 2.297 111.047 108.800 -0.083 0.000 2.527 369 G HA2 0.082 4.044 3.960 0.004 0.000 0.248 369 G HA3 0.082 4.044 3.960 0.004 0.000 0.248 369 G C 0.871 175.650 174.900 -0.201 0.000 1.231 369 G CA -0.627 44.401 45.100 -0.118 0.000 0.838 369 G HN 0.476 nan 8.290 nan 0.000 0.570 370 M N 1.610 121.001 119.600 -0.349 0.000 2.541 370 M HA 0.169 4.651 4.480 0.004 0.000 0.252 370 M C 2.047 177.977 176.300 -0.617 0.000 1.125 370 M CA 0.427 55.322 55.300 -0.676 0.000 1.091 370 M CB -0.914 30.825 32.600 -1.435 0.000 1.420 370 M HN 1.180 nan 8.290 nan 0.000 0.486 371 A N 0.212 122.846 122.820 -0.309 0.000 2.832 371 A HA -0.227 4.096 4.320 0.004 0.000 0.280 371 A C 0.845 178.448 177.584 0.032 0.000 1.464 371 A CA 0.752 52.726 52.037 -0.104 0.000 0.804 371 A CB -2.665 16.304 19.000 -0.050 0.000 1.020 371 A HN 0.379 nan 8.150 nan 0.000 0.563 372 F N -0.071 119.904 119.950 0.042 0.000 2.325 372 F HA 0.012 4.541 4.527 0.003 0.000 0.299 372 F C 2.177 178.016 175.800 0.064 0.000 1.090 372 F CA 1.198 59.229 58.000 0.051 0.000 1.392 372 F CB -0.193 38.826 39.000 0.032 0.000 1.053 372 F HN 0.395 nan 8.300 nan 0.000 0.521 373 E N 0.116 120.449 120.200 0.222 0.000 2.072 373 E HA -0.163 4.189 4.350 0.004 0.000 0.190 373 E C 2.345 179.028 176.600 0.140 0.000 0.982 373 E CA 0.585 57.077 56.400 0.154 0.000 0.803 373 E CB -0.368 29.394 29.700 0.105 0.000 0.755 373 E HN 0.356 nan 8.360 nan 0.000 0.453 374 R N 0.789 121.364 120.500 0.126 0.000 2.081 374 R HA -0.144 4.198 4.340 0.004 0.000 0.235 374 R C 2.453 178.853 176.300 0.168 0.000 1.131 374 R CA 1.089 57.261 56.100 0.120 0.000 0.960 374 R CB -0.375 29.980 30.300 0.091 0.000 0.856 374 R HN 0.108 nan 8.270 nan 0.000 0.436 375 L N 1.231 122.581 121.223 0.212 0.000 2.042 375 L HA -0.172 4.171 4.340 0.004 0.000 0.210 375 L C 1.664 178.731 176.870 0.327 0.000 1.076 375 L CA 2.364 57.375 54.840 0.285 0.000 0.749 375 L CB -0.714 41.533 42.059 0.313 0.000 0.893 375 L HN 0.252 nan 8.230 nan 0.000 0.432 376 D N -1.687 118.871 120.400 0.262 0.000 2.178 376 D HA -0.227 4.415 4.640 0.004 0.000 0.202 376 D C 2.134 178.538 176.300 0.173 0.000 0.974 376 D CA 0.786 54.931 54.000 0.241 0.000 0.841 376 D CB 0.076 40.983 40.800 0.179 0.000 0.953 376 D HN 0.412 nan 8.370 nan 0.000 0.478 377 Q N -0.200 119.687 119.800 0.144 0.000 2.172 377 Q HA 0.043 4.385 4.340 0.004 0.000 0.200 377 Q C 2.021 178.087 176.000 0.109 0.000 0.964 377 Q CA 0.905 56.763 55.803 0.091 0.000 0.855 377 Q CB -0.228 28.553 28.738 0.072 0.000 0.918 377 Q HN 0.379 nan 8.270 nan 0.000 0.444 378 L N -0.395 120.945 121.223 0.194 0.000 2.046 378 L HA -0.166 4.176 4.340 0.004 0.000 0.208 378 L C 2.303 179.389 176.870 0.361 0.000 1.077 378 L CA 1.147 56.158 54.840 0.284 0.000 0.747 378 L CB -0.706 41.574 42.059 0.367 0.000 0.896 378 L HN 0.291 nan 8.230 nan 0.000 0.432 379 A N -0.517 122.472 122.820 0.281 0.000 1.898 379 A HA -0.267 4.055 4.320 0.004 0.000 0.216 379 A C 2.234 179.609 177.584 -0.347 0.000 1.181 379 A CA 1.890 53.814 52.037 -0.188 0.000 0.620 379 A CB -0.450 18.379 19.000 -0.284 0.000 0.819 379 A HN 0.357 nan 8.150 nan 0.000 0.442 380 M N 0.181 119.671 119.600 -0.182 0.000 2.086 380 M HA -0.160 4.322 4.480 0.004 0.000 0.261 380 M C 1.286 177.472 176.300 -0.189 0.000 1.067 380 M CA 2.226 57.394 55.300 -0.221 0.000 1.116 380 M CB -0.483 32.055 32.600 -0.104 0.000 1.348 380 M HN 0.358 nan 8.290 nan 0.000 0.407 381 D N -0.795 119.545 120.400 -0.100 0.000 2.104 381 D HA -0.206 4.436 4.640 0.004 0.000 0.194 381 D C 2.078 178.278 176.300 -0.165 0.000 0.994 381 D CA 1.405 55.333 54.000 -0.119 0.000 0.830 381 D CB -0.604 40.134 40.800 -0.103 0.000 0.959 381 D HN 0.512 nan 8.370 nan 0.000 0.452 382 H N -0.169 118.858 119.070 -0.071 0.000 2.321 382 H HA -0.087 4.471 4.556 0.003 0.000 0.300 382 H C 2.233 177.459 175.328 -0.171 0.000 1.087 382 H CA 0.828 56.850 56.048 -0.042 0.000 1.319 382 H CB -0.411 29.415 29.762 0.108 0.000 1.379 382 H HN 0.110 nan 8.280 nan 0.000 0.501 383 L N 1.031 122.060 121.223 -0.322 0.000 2.042 383 L HA -0.142 4.200 4.340 0.004 0.000 0.210 383 L C 1.995 178.724 176.870 -0.234 0.000 1.076 383 L CA 1.499 56.061 54.840 -0.463 0.000 0.749 383 L CB -0.693 40.848 42.059 -0.864 0.000 0.893 383 L HN 0.141 nan 8.230 nan 0.000 0.432 384 L N -0.273 120.834 121.223 -0.194 0.000 2.591 384 L HA 0.261 4.603 4.340 0.004 0.000 0.228 384 L C 1.275 178.094 176.870 -0.085 0.000 1.133 384 L CA 0.380 55.141 54.840 -0.132 0.000 0.880 384 L CB -0.812 41.173 42.059 -0.124 0.000 1.033 384 L HN 0.527 nan 8.230 nan 0.000 0.450 385 G N 1.036 109.792 108.800 -0.074 0.000 2.314 385 G HA2 -0.258 3.704 3.960 0.004 0.000 0.292 385 G HA3 -0.258 3.704 3.960 0.004 0.000 0.292 385 G C 0.439 175.303 174.900 -0.061 0.000 1.059 385 G CA 0.326 45.401 45.100 -0.043 0.000 0.982 385 G HN 0.491 nan 8.290 nan 0.000 0.505 386 A N -0.126 122.637 122.820 -0.095 0.000 2.637 386 A HA 0.557 4.879 4.320 0.004 0.000 0.293 386 A C 1.099 178.622 177.584 -0.102 0.000 1.216 386 A CA -0.277 51.711 52.037 -0.082 0.000 0.956 386 A CB 0.281 19.237 19.000 -0.074 0.000 1.174 386 A HN 0.266 nan 8.150 nan 0.000 0.525 387 R N 1.017 121.429 120.500 -0.146 0.000 2.288 387 R HA 0.364 4.706 4.340 0.004 0.000 0.330 387 R C 0.486 176.736 176.300 -0.083 0.000 1.069 387 R CA 0.401 56.401 56.100 -0.166 0.000 0.941 387 R CB 0.690 30.806 30.300 -0.306 0.000 0.998 387 R HN 0.448 nan 8.270 nan 0.000 0.452 388 G N 0.000 108.766 108.800 -0.057 0.000 5.446 388 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 388 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 388 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925