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 3huu_1_B DATA FIRST_RESID 22 DATA SEQUENCE TIGLIQKSSA PEIRQNPFNS DVLNGINQAC NVRGYSTRMT VSENSGDLYH DATA SEQUENCE EVKTMIQSKS VDGFILLYSL KDDPIEHLLN EFKVPYLIVG KSLNYENIIH DATA SEQUENCE IDNDNIDAAY QLTQYLYHLG HRHILFLQES GHYAVTEDRS VGFKQYCDDV DATA SEQUENCE KISNDCVVIK SMNDLRDFIX XXXXXXXXMP SVIITSDVML NMQLLNVLYE DATA SEQUENCE YQLRIPEDIQ TATFNTSFLT ENATPSQTSV NINPDVLGFT AGNTIIDVLR DATA SEQUENCE XXXXXXREKL ISTQIVERVS TTKIE 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.689 174.700 -0.019 0.000 1.109 22 T CA 0.000 62.146 62.100 0.076 0.000 1.349 22 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 23 I N 2.331 122.864 120.570 -0.062 0.000 2.377 23 I HA 0.551 4.721 4.170 -0.000 0.000 0.293 23 I C 1.041 177.047 176.117 -0.185 0.000 0.987 23 I CA -0.386 60.810 61.300 -0.173 0.000 1.185 23 I CB 1.437 39.339 38.000 -0.163 0.000 1.341 23 I HN 0.852 nan 8.210 nan 0.000 0.455 24 G N 6.747 115.335 108.800 -0.354 0.000 2.338 24 G HA2 0.585 4.545 3.960 -0.000 0.000 0.298 24 G HA3 0.585 4.545 3.960 -0.000 0.000 0.298 24 G C -0.566 174.396 174.900 0.104 0.000 1.140 24 G CA -0.482 44.499 45.100 -0.197 0.000 0.860 24 G HN 0.498 nan 8.290 nan 0.000 0.470 25 L N 3.423 124.726 121.223 0.134 0.000 2.295 25 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 25 L C -0.176 176.803 176.870 0.183 0.000 1.018 25 L CA -0.543 54.383 54.840 0.145 0.000 0.841 25 L CB 1.459 43.568 42.059 0.083 0.000 1.218 25 L HN 0.353 nan 8.230 nan 0.000 0.424 26 I N 3.646 124.344 120.570 0.212 0.000 2.291 26 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 26 I C 0.139 176.411 176.117 0.259 0.000 1.064 26 I CA -0.241 61.179 61.300 0.201 0.000 1.269 26 I CB 0.851 38.937 38.000 0.143 0.000 1.418 26 I HN 0.624 nan 8.210 nan 0.000 0.485 27 Q N 5.472 125.382 119.800 0.183 0.000 2.227 27 Q HA 0.200 4.540 4.340 -0.000 0.000 0.245 27 Q C 1.052 177.060 176.000 0.013 0.000 0.926 27 Q CA -0.727 55.160 55.803 0.140 0.000 0.895 27 Q CB 1.833 30.611 28.738 0.067 0.000 1.230 27 Q HN 0.551 nan 8.270 nan 0.000 0.450 28 K N -0.314 119.950 120.400 -0.227 0.000 2.148 28 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 28 K C 0.550 176.995 176.600 -0.257 0.000 1.050 28 K CA 0.930 56.853 56.287 -0.607 0.000 0.942 28 K CB 0.259 32.239 32.500 -0.866 0.000 0.724 28 K HN 0.275 nan 8.250 nan 0.000 0.446 29 S N -0.515 115.096 115.700 -0.149 0.000 2.543 29 S HA 0.162 4.632 4.470 -0.000 0.000 0.274 29 S C -0.325 174.252 174.600 -0.039 0.000 1.149 29 S CA -0.429 57.725 58.200 -0.077 0.000 0.866 29 S CB 1.686 64.839 63.200 -0.078 0.000 1.111 29 S HN 0.306 nan 8.310 nan 0.000 0.457 30 S N 2.176 117.867 115.700 -0.016 0.000 2.577 30 S HA 0.503 4.973 4.470 -0.000 0.000 0.219 30 S C 0.805 175.402 174.600 -0.005 0.000 0.962 30 S CA 0.221 58.420 58.200 -0.003 0.000 0.921 30 S CB -0.113 63.091 63.200 0.007 0.000 0.789 30 S HN 1.229 nan 8.310 nan 0.000 0.497 31 A N 3.007 125.819 122.820 -0.014 0.000 2.531 31 A HA 0.432 4.752 4.320 -0.000 0.000 0.236 31 A C -0.848 176.730 177.584 -0.011 0.000 1.062 31 A CA -1.080 50.950 52.037 -0.012 0.000 0.760 31 A CB -0.228 18.762 19.000 -0.017 0.000 0.995 31 A HN 0.269 nan 8.150 nan 0.000 0.501 32 P HA -0.261 nan 4.420 nan 0.000 0.219 32 P C 1.320 178.617 177.300 -0.005 0.000 1.161 32 P CA 1.961 65.058 63.100 -0.003 0.000 0.909 32 P CB 0.139 31.838 31.700 -0.002 0.000 0.793 33 E N -1.362 118.832 120.200 -0.010 0.000 2.267 33 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 33 E C 1.458 178.047 176.600 -0.019 0.000 0.998 33 E CA 0.911 57.303 56.400 -0.014 0.000 0.830 33 E CB -0.237 29.451 29.700 -0.020 0.000 0.751 33 E HN 0.143 nan 8.360 nan 0.000 0.491 34 I N 0.440 120.996 120.570 -0.025 0.000 2.685 34 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 34 I C 2.415 178.533 176.117 0.001 0.000 1.102 34 I CA 0.787 62.069 61.300 -0.031 0.000 1.442 34 I CB -0.435 37.528 38.000 -0.063 0.000 1.194 34 I HN 0.019 nan 8.210 nan 0.000 0.448 35 R N 0.917 121.420 120.500 0.004 0.000 2.152 35 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 35 R C 1.642 177.957 176.300 0.024 0.000 1.117 35 R CA 1.375 57.486 56.100 0.018 0.000 0.981 35 R CB -0.730 29.577 30.300 0.012 0.000 0.870 35 R HN 0.419 nan 8.270 nan 0.000 0.451 36 Q N 0.850 120.661 119.800 0.018 0.000 2.444 36 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 36 Q C -0.107 175.915 176.000 0.036 0.000 0.948 36 Q CA -0.220 55.595 55.803 0.021 0.000 0.946 36 Q CB 0.056 28.802 28.738 0.013 0.000 1.027 36 Q HN 0.267 nan 8.270 nan 0.000 0.513 37 N N 1.479 120.209 118.700 0.050 0.000 2.483 37 N HA -0.009 4.731 4.740 -0.000 0.000 0.264 37 N C -2.017 173.559 175.510 0.109 0.000 1.197 37 N CA -1.401 51.697 53.050 0.079 0.000 0.927 37 N CB 1.227 39.767 38.487 0.088 0.000 1.065 37 N HN -0.138 nan 8.380 nan 0.000 0.461 38 P HA -0.116 nan 4.420 nan 0.000 0.218 38 P C 1.166 178.539 177.300 0.121 0.000 1.146 38 P CA 0.873 64.035 63.100 0.102 0.000 0.813 38 P CB -0.034 31.733 31.700 0.112 0.000 0.778 39 F N 0.830 120.797 119.950 0.028 0.000 2.095 39 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 39 F C 1.908 177.725 175.800 0.028 0.000 1.104 39 F CA 1.655 59.674 58.000 0.031 0.000 1.232 39 F CB -0.761 38.255 39.000 0.027 0.000 0.987 39 F HN -0.116 nan 8.300 nan 0.000 0.475 40 N N -0.316 118.466 118.700 0.137 0.000 2.084 40 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 40 N C 2.156 177.631 175.510 -0.059 0.000 1.030 40 N CA 1.544 54.613 53.050 0.031 0.000 0.849 40 N CB -0.658 37.888 38.487 0.098 0.000 1.012 40 N HN 0.341 nan 8.380 nan 0.000 0.423 41 S N 1.255 116.940 115.700 -0.026 0.000 2.359 41 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 41 S C 1.288 175.846 174.600 -0.070 0.000 1.035 41 S CA 1.410 59.589 58.200 -0.035 0.000 1.018 41 S CB -0.182 63.010 63.200 -0.014 0.000 0.876 41 S HN 0.223 nan 8.310 nan 0.000 0.448 42 D N 0.730 121.070 120.400 -0.101 0.000 2.117 42 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 42 D C 2.150 178.350 176.300 -0.168 0.000 0.982 42 D CA 1.142 55.071 54.000 -0.118 0.000 0.828 42 D CB -0.731 40.003 40.800 -0.111 0.000 0.967 42 D HN 0.340 nan 8.370 nan 0.000 0.464 43 V N 1.313 121.041 119.914 -0.310 0.000 2.343 43 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 43 V C 2.472 178.488 176.094 -0.131 0.000 1.051 43 V CA 0.996 63.119 62.300 -0.294 0.000 1.036 43 V CB -0.455 31.063 31.823 -0.509 0.000 0.654 43 V HN 0.109 nan 8.190 nan 0.000 0.451 44 L N 1.029 122.190 121.223 -0.104 0.000 2.093 44 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 44 L C 2.127 178.983 176.870 -0.022 0.000 1.085 44 L CA 2.281 57.095 54.840 -0.042 0.000 0.755 44 L CB -1.019 41.024 42.059 -0.028 0.000 0.904 44 L HN 0.417 nan 8.230 nan 0.000 0.435 45 N N -0.390 118.291 118.700 -0.031 0.000 2.120 45 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 45 N C 1.892 177.412 175.510 0.015 0.000 1.024 45 N CA 1.592 54.635 53.050 -0.013 0.000 0.852 45 N CB -0.563 37.908 38.487 -0.027 0.000 1.003 45 N HN 0.428 nan 8.380 nan 0.000 0.424 46 G N 0.526 109.335 108.800 0.016 0.000 2.421 46 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 46 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 46 G C 1.594 176.581 174.900 0.146 0.000 1.171 46 G CA 0.845 46.001 45.100 0.094 0.000 0.775 46 G HN 0.370 nan 8.290 nan 0.000 0.543 47 I N 1.068 121.674 120.570 0.059 0.000 2.226 47 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 47 I C 2.418 178.560 176.117 0.041 0.000 1.100 47 I CA 0.844 62.162 61.300 0.030 0.000 1.374 47 I CB -0.222 37.777 38.000 -0.001 0.000 1.057 47 I HN 0.068 nan 8.210 nan 0.000 0.413 48 N N 0.580 119.306 118.700 0.043 0.000 2.223 48 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 48 N C 1.836 177.390 175.510 0.074 0.000 1.016 48 N CA 1.096 54.173 53.050 0.045 0.000 0.863 48 N CB -0.273 38.231 38.487 0.030 0.000 0.983 48 N HN 0.459 nan 8.380 nan 0.000 0.429 49 Q N 0.141 120.009 119.800 0.114 0.000 2.084 49 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 49 Q C 1.953 178.091 176.000 0.230 0.000 0.978 49 Q CA 1.598 57.501 55.803 0.166 0.000 0.844 49 Q CB -0.037 28.813 28.738 0.188 0.000 0.898 49 Q HN 0.414 nan 8.270 nan 0.000 0.426 50 A N -0.453 122.490 122.820 0.205 0.000 1.872 50 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 50 A C 2.246 179.842 177.584 0.020 0.000 1.187 50 A CA 1.127 53.179 52.037 0.027 0.000 0.614 50 A CB -0.769 18.096 19.000 -0.226 0.000 0.826 50 A HN 0.517 nan 8.150 nan 0.000 0.442 51 C N -0.233 119.084 119.300 0.028 0.000 2.440 51 C HA -0.077 4.383 4.460 -0.000 0.000 0.278 51 C C 2.595 177.653 174.990 0.114 0.000 1.295 51 C CA 1.012 60.075 59.018 0.074 0.000 1.738 51 C CB -1.866 25.908 27.740 0.057 0.000 1.987 51 C HN 0.682 nan 8.230 nan 0.000 0.492 52 N N 0.810 119.559 118.700 0.082 0.000 2.120 52 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 52 N C 1.485 177.033 175.510 0.064 0.000 1.024 52 N CA 1.221 54.310 53.050 0.066 0.000 0.852 52 N CB -0.080 38.439 38.487 0.053 0.000 1.003 52 N HN 0.308 nan 8.380 nan 0.000 0.424 53 V N 1.038 120.998 119.914 0.076 0.000 2.913 53 V HA -0.106 4.014 4.120 -0.000 0.000 0.260 53 V C 1.427 177.559 176.094 0.063 0.000 1.098 53 V CA 1.334 63.675 62.300 0.068 0.000 1.121 53 V CB -0.389 31.487 31.823 0.088 0.000 0.714 53 V HN 0.283 nan 8.190 nan 0.000 0.487 54 R N -0.254 120.301 120.500 0.092 0.000 2.613 54 R HA 0.332 4.672 4.340 -0.000 0.000 0.361 54 R C 1.298 177.646 176.300 0.079 0.000 1.072 54 R CA 0.497 56.667 56.100 0.118 0.000 1.089 54 R CB 0.703 31.123 30.300 0.200 0.000 1.343 54 R HN 0.461 nan 8.270 nan 0.000 0.571 55 G N 1.321 110.133 108.800 0.020 0.000 2.273 55 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 55 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 55 G C -0.536 174.250 174.900 -0.191 0.000 1.047 55 G CA 0.311 45.360 45.100 -0.084 0.000 0.869 55 G HN 0.320 nan 8.290 nan 0.000 0.502 56 Y N 0.412 120.698 120.300 -0.023 0.000 2.429 56 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 56 Y C 0.852 176.735 175.900 -0.028 0.000 1.004 56 Y CA -0.152 57.930 58.100 -0.031 0.000 1.075 56 Y CB 2.037 40.473 38.460 -0.039 0.000 1.214 56 Y HN 0.431 nan 8.280 nan 0.000 0.455 57 S N 0.883 116.661 115.700 0.131 0.000 2.719 57 S HA 0.782 5.252 4.470 -0.000 0.000 0.285 57 S C -0.355 174.283 174.600 0.064 0.000 1.137 57 S CA -0.516 57.723 58.200 0.066 0.000 1.012 57 S CB 1.945 65.160 63.200 0.025 0.000 1.134 57 S HN 0.620 nan 8.310 nan 0.000 0.544 58 T N -0.416 114.155 114.554 0.029 0.000 2.883 58 T HA 0.617 4.967 4.350 -0.000 0.000 0.301 58 T C -1.636 173.065 174.700 0.002 0.000 1.158 58 T CA -0.802 61.304 62.100 0.010 0.000 1.007 58 T CB 1.499 70.374 68.868 0.011 0.000 1.186 58 T HN 0.809 nan 8.240 nan 0.000 0.499 59 R N 3.132 123.628 120.500 -0.007 0.000 2.564 59 R HA 0.648 4.988 4.340 -0.000 0.000 0.284 59 R C -1.397 174.921 176.300 0.030 0.000 1.031 59 R CA -0.620 55.483 56.100 0.005 0.000 0.904 59 R CB 1.473 31.766 30.300 -0.010 0.000 1.199 59 R HN 0.621 nan 8.270 nan 0.000 0.443 60 M N 2.670 122.295 119.600 0.041 0.000 2.436 60 M HA 0.287 4.767 4.480 -0.000 0.000 0.331 60 M C 0.201 176.540 176.300 0.066 0.000 1.135 60 M CA -0.904 54.431 55.300 0.059 0.000 0.987 60 M CB 2.277 34.904 32.600 0.045 0.000 1.687 60 M HN 0.695 nan 8.290 nan 0.000 0.445 61 T N -0.939 113.666 114.554 0.085 0.000 2.900 61 T HA 0.223 4.573 4.350 -0.000 0.000 0.307 61 T C 0.398 175.128 174.700 0.049 0.000 1.065 61 T CA -0.727 61.416 62.100 0.073 0.000 1.105 61 T CB 1.354 70.269 68.868 0.078 0.000 0.979 61 T HN 0.563 nan 8.240 nan 0.000 0.544 62 V N 0.808 120.745 119.914 0.039 0.000 3.432 62 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 62 V C 0.803 176.912 176.094 0.024 0.000 1.464 62 V CA -0.165 62.152 62.300 0.029 0.000 1.046 62 V CB 0.165 32.004 31.823 0.025 0.000 0.887 62 V HN 1.025 nan 8.190 nan 0.000 0.441 63 S N 0.855 116.571 115.700 0.027 0.000 2.568 63 S HA 0.110 4.580 4.470 -0.000 0.000 0.282 63 S C 0.934 175.542 174.600 0.014 0.000 1.338 63 S CA 0.034 58.250 58.200 0.026 0.000 1.045 63 S CB 0.948 64.168 63.200 0.034 0.000 0.873 63 S HN 0.576 nan 8.310 nan 0.000 0.516 64 E N 0.822 121.030 120.200 0.013 0.000 2.452 64 E HA 0.035 4.385 4.350 -0.000 0.000 0.197 64 E C -0.209 176.392 176.600 0.002 0.000 1.022 64 E CA 0.061 56.464 56.400 0.004 0.000 0.890 64 E CB 0.236 29.939 29.700 0.005 0.000 0.918 64 E HN 0.752 nan 8.360 nan 0.000 0.496 65 N N -2.257 116.451 118.700 0.013 0.000 2.416 65 N HA 0.152 4.892 4.740 -0.000 0.000 0.276 65 N C 0.091 175.615 175.510 0.024 0.000 1.261 65 N CA -0.595 52.464 53.050 0.015 0.000 0.790 65 N CB 1.481 39.981 38.487 0.021 0.000 1.554 65 N HN -0.359 nan 8.380 nan 0.000 0.481 66 S N -0.232 115.481 115.700 0.021 0.000 2.383 66 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 66 S C 1.770 176.399 174.600 0.049 0.000 1.030 66 S CA 1.489 59.707 58.200 0.031 0.000 1.002 66 S CB -0.875 62.338 63.200 0.022 0.000 0.829 66 S HN 0.792 nan 8.310 nan 0.000 0.467 67 G N 1.970 110.800 108.800 0.049 0.000 2.421 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 67 G C 1.050 176.047 174.900 0.161 0.000 1.171 67 G CA 0.995 46.142 45.100 0.079 0.000 0.775 67 G HN 0.405 nan 8.290 nan 0.000 0.543 68 D N 0.099 120.581 120.400 0.136 0.000 2.149 68 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 68 D C 2.414 178.783 176.300 0.115 0.000 0.972 68 D CA 0.389 54.479 54.000 0.150 0.000 0.835 68 D CB -0.272 40.582 40.800 0.090 0.000 0.966 68 D HN 0.222 nan 8.370 nan 0.000 0.476 69 L N 0.202 121.469 121.223 0.074 0.000 2.042 69 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 69 L C 2.273 179.150 176.870 0.013 0.000 1.076 69 L CA 1.521 56.386 54.840 0.041 0.000 0.749 69 L CB -0.741 41.339 42.059 0.035 0.000 0.893 69 L HN 0.023 nan 8.230 nan 0.000 0.432 70 Y N -0.238 119.991 120.300 -0.117 0.000 2.114 70 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 70 Y C 2.541 178.288 175.900 -0.254 0.000 1.143 70 Y CA 2.367 60.330 58.100 -0.228 0.000 1.135 70 Y CB -0.392 37.863 38.460 -0.342 0.000 0.980 70 Y HN 0.420 nan 8.280 nan 0.000 0.499 71 H N -0.911 118.236 119.070 0.128 0.000 2.495 71 H HA -0.070 4.486 4.556 -0.000 0.000 0.287 71 H C 2.148 177.442 175.328 -0.057 0.000 1.033 71 H CA 1.168 57.233 56.048 0.027 0.000 1.307 71 H CB 0.042 29.861 29.762 0.095 0.000 1.401 71 H HN 0.521 nan 8.280 nan 0.000 0.555 72 E N 0.714 120.944 120.200 0.049 0.000 2.046 72 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 72 E C 1.957 178.527 176.600 -0.049 0.000 0.982 72 E CA 1.109 57.519 56.400 0.015 0.000 0.800 72 E CB 0.103 29.820 29.700 0.029 0.000 0.756 72 E HN 0.225 nan 8.360 nan 0.000 0.449 73 V N 1.629 121.461 119.914 -0.137 0.000 2.515 73 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 73 V C 2.511 178.415 176.094 -0.316 0.000 1.058 73 V CA 2.019 64.177 62.300 -0.237 0.000 1.064 73 V CB -0.519 31.064 31.823 -0.400 0.000 0.675 73 V HN 0.279 nan 8.190 nan 0.000 0.461 74 K N -0.002 120.158 120.400 -0.401 0.000 2.025 74 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 74 K C 2.180 178.627 176.600 -0.256 0.000 1.049 74 K CA 1.899 57.908 56.287 -0.463 0.000 0.933 74 K CB -0.297 31.920 32.500 -0.471 0.000 0.714 74 K HN 0.452 nan 8.250 nan 0.000 0.438 75 T N 1.381 115.862 114.554 -0.123 0.000 2.803 75 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 75 T C 1.760 176.441 174.700 -0.032 0.000 1.052 75 T CA 1.487 63.556 62.100 -0.051 0.000 1.136 75 T CB -0.076 68.788 68.868 -0.006 0.000 0.864 75 T HN 0.253 nan 8.240 nan 0.000 0.467 76 M N 0.106 119.697 119.600 -0.014 0.000 2.099 76 M HA 0.024 4.503 4.480 -0.000 0.000 0.262 76 M C 2.134 178.475 176.300 0.069 0.000 1.067 76 M CA 1.591 56.930 55.300 0.065 0.000 1.124 76 M CB -0.389 32.331 32.600 0.199 0.000 1.353 76 M HN 0.231 nan 8.290 nan 0.000 0.410 77 I N -0.347 120.232 120.570 0.014 0.000 2.252 77 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 77 I C 2.304 178.406 176.117 -0.025 0.000 1.102 77 I CA 1.364 62.660 61.300 -0.007 0.000 1.385 77 I CB -0.462 37.408 38.000 -0.216 0.000 1.064 77 I HN 0.393 nan 8.210 nan 0.000 0.414 78 Q N 0.101 119.857 119.800 -0.072 0.000 2.187 78 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 78 Q C 2.184 178.196 176.000 0.020 0.000 0.957 78 Q CA 1.300 57.101 55.803 -0.004 0.000 0.857 78 Q CB 0.006 28.736 28.738 -0.013 0.000 0.929 78 Q HN 0.373 nan 8.270 nan 0.000 0.453 79 S N 0.581 116.286 115.700 0.009 0.000 2.607 79 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 79 S C 0.048 174.658 174.600 0.016 0.000 0.969 79 S CA 0.118 58.326 58.200 0.014 0.000 0.927 79 S CB 0.077 63.283 63.200 0.010 0.000 0.772 79 S HN 0.276 nan 8.310 nan 0.000 0.533 80 K N 1.200 121.613 120.400 0.022 0.000 3.156 80 K HA -0.158 4.162 4.320 -0.000 0.000 0.266 80 K C 0.695 177.295 176.600 -0.000 0.000 0.966 80 K CA 0.680 56.979 56.287 0.019 0.000 0.719 80 K CB -2.006 30.509 32.500 0.024 0.000 1.333 80 K HN 0.607 nan 8.250 nan 0.000 0.468 81 S N -1.614 114.082 115.700 -0.006 0.000 2.575 81 S HA 0.227 4.697 4.470 -0.000 0.000 0.215 81 S C 0.560 175.125 174.600 -0.059 0.000 0.966 81 S CA -0.194 57.995 58.200 -0.020 0.000 0.911 81 S CB 0.503 63.699 63.200 -0.006 0.000 0.780 81 S HN 0.124 nan 8.310 nan 0.000 0.514 82 V N 0.872 120.727 119.914 -0.099 0.000 3.049 82 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 82 V C -0.418 175.567 176.094 -0.182 0.000 1.148 82 V CA -0.785 61.387 62.300 -0.213 0.000 0.990 82 V CB 2.263 33.781 31.823 -0.509 0.000 1.039 82 V HN 0.046 nan 8.190 nan 0.000 0.430 83 D N 1.135 121.436 120.400 -0.166 0.000 2.338 83 D HA 0.371 5.011 4.640 -0.000 0.000 0.208 83 D C 0.627 176.859 176.300 -0.114 0.000 0.997 83 D CA 1.455 55.407 54.000 -0.080 0.000 0.880 83 D CB 1.162 41.973 40.800 0.019 0.000 0.980 83 D HN 0.817 nan 8.370 nan 0.000 0.509 84 G N -0.876 107.771 108.800 -0.254 0.000 2.623 84 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 84 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 84 G C -1.717 172.961 174.900 -0.370 0.000 1.437 84 G CA -0.759 44.235 45.100 -0.176 0.000 0.798 84 G HN -0.061 nan 8.290 nan 0.000 0.488 85 F N -0.654 119.317 119.950 0.034 0.000 2.577 85 F HA 0.698 5.225 4.527 -0.000 0.000 0.318 85 F C 0.149 175.984 175.800 0.058 0.000 1.065 85 F CA -0.786 57.232 58.000 0.031 0.000 0.929 85 F CB 2.619 41.624 39.000 0.008 0.000 1.237 85 F HN 0.171 nan 8.300 nan 0.000 0.468 86 I N 3.261 123.979 120.570 0.247 0.000 2.418 86 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 86 I C -1.297 174.916 176.117 0.160 0.000 1.008 86 I CA -0.855 60.540 61.300 0.159 0.000 1.104 86 I CB 1.817 39.866 38.000 0.081 0.000 1.264 86 I HN 0.289 nan 8.210 nan 0.000 0.438 87 L N 7.522 128.816 121.223 0.118 0.000 2.261 87 L HA 0.307 4.647 4.340 -0.000 0.000 0.289 87 L C 0.366 177.243 176.870 0.012 0.000 1.059 87 L CA 0.196 55.030 54.840 -0.011 0.000 0.816 87 L CB 0.763 42.732 42.059 -0.149 0.000 1.191 87 L HN 0.548 nan 8.230 nan 0.000 0.431 88 L N 7.086 128.390 121.223 0.135 0.000 2.718 88 L HA 0.169 4.509 4.340 -0.000 0.000 0.242 88 L C -0.749 176.318 176.870 0.328 0.000 1.203 88 L CA -0.210 54.770 54.840 0.233 0.000 1.011 88 L CB -1.117 41.094 42.059 0.254 0.000 1.250 88 L HN 0.692 nan 8.230 nan 0.000 0.437 89 Y N -4.441 115.930 120.300 0.118 0.000 2.741 89 Y HA 0.599 5.148 4.550 -0.000 0.000 0.339 89 Y C -0.999 174.985 175.900 0.140 0.000 1.226 89 Y CA -1.389 56.768 58.100 0.095 0.000 1.072 89 Y CB 1.114 39.591 38.460 0.030 0.000 1.331 89 Y HN -0.258 nan 8.280 nan 0.000 0.453 90 S N 1.608 117.434 115.700 0.210 0.000 2.557 90 S HA 0.778 5.248 4.470 -0.000 0.000 0.291 90 S C -2.290 172.499 174.600 0.316 0.000 1.116 90 S CA -0.489 57.773 58.200 0.103 0.000 0.992 90 S CB 1.295 64.535 63.200 0.067 0.000 1.028 90 S HN 1.025 nan 8.310 nan 0.000 0.484 91 L N 4.496 125.844 121.223 0.208 0.000 2.470 91 L HA 0.576 4.916 4.340 -0.000 0.000 0.268 91 L C -0.534 176.355 176.870 0.030 0.000 0.964 91 L CA -0.391 54.526 54.840 0.128 0.000 0.839 91 L CB 1.783 43.945 42.059 0.173 0.000 1.276 91 L HN 0.760 nan 8.230 nan 0.000 0.403 92 K N 4.231 124.623 120.400 -0.013 0.000 2.484 92 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 92 K C -0.385 176.199 176.600 -0.027 0.000 1.013 92 K CA 0.665 56.934 56.287 -0.030 0.000 1.029 92 K CB 0.235 32.708 32.500 -0.046 0.000 0.902 92 K HN 0.805 nan 8.250 nan 0.000 0.481 93 D N 2.256 122.642 120.400 -0.022 0.000 2.723 93 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 93 D C -0.732 175.594 176.300 0.044 0.000 1.138 93 D CA 1.038 55.058 54.000 0.032 0.000 0.676 93 D CB -0.665 40.166 40.800 0.051 0.000 1.069 93 D HN 0.660 nan 8.370 nan 0.000 0.430 94 D N -0.020 120.367 120.400 -0.023 0.000 2.371 94 D HA 0.115 4.755 4.640 -0.000 0.000 0.256 94 D C -1.346 174.979 176.300 0.043 0.000 1.193 94 D CA -1.758 52.262 54.000 0.033 0.000 0.881 94 D CB 1.225 42.062 40.800 0.061 0.000 1.143 94 D HN -0.003 nan 8.370 nan 0.000 0.473 95 P HA -0.135 nan 4.420 nan 0.000 0.216 95 P C 1.533 178.993 177.300 0.267 0.000 1.150 95 P CA 0.578 63.839 63.100 0.269 0.000 0.837 95 P CB 0.232 32.003 31.700 0.118 0.000 0.786 96 I N -0.063 120.597 120.570 0.150 0.000 2.264 96 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 96 I C 2.047 178.052 176.117 -0.186 0.000 1.111 96 I CA 1.648 62.939 61.300 -0.015 0.000 1.382 96 I CB -1.507 36.482 38.000 -0.019 0.000 1.060 96 I HN 0.157 nan 8.210 nan 0.000 0.418 97 E N -0.277 119.806 120.200 -0.194 0.000 2.152 97 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 97 E C 2.114 178.573 176.600 -0.235 0.000 0.983 97 E CA 0.879 57.087 56.400 -0.319 0.000 0.818 97 E CB -0.145 29.457 29.700 -0.163 0.000 0.758 97 E HN 0.642 nan 8.360 nan 0.000 0.467 98 H N 0.289 119.407 119.070 0.080 0.000 2.353 98 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 98 H C 2.136 177.499 175.328 0.058 0.000 1.090 98 H CA 1.086 57.227 56.048 0.155 0.000 1.327 98 H CB 0.051 29.941 29.762 0.213 0.000 1.383 98 H HN 0.049 nan 8.280 nan 0.000 0.508 99 L N 0.818 122.143 121.223 0.170 0.000 1.989 99 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 99 L C 1.906 178.759 176.870 -0.028 0.000 1.071 99 L CA 1.578 56.450 54.840 0.055 0.000 0.749 99 L CB -0.660 41.255 42.059 -0.239 0.000 0.890 99 L HN 0.263 nan 8.230 nan 0.000 0.431 100 L N -0.325 120.755 121.223 -0.238 0.000 2.079 100 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 100 L C 2.375 179.195 176.870 -0.084 0.000 1.081 100 L CA 1.507 56.185 54.840 -0.270 0.000 0.752 100 L CB -0.895 40.768 42.059 -0.660 0.000 0.896 100 L HN 0.457 nan 8.230 nan 0.000 0.433 101 N N -0.088 118.519 118.700 -0.155 0.000 2.270 101 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 101 N C 1.697 177.210 175.510 0.005 0.000 1.016 101 N CA 0.992 53.959 53.050 -0.139 0.000 0.870 101 N CB 0.058 38.220 38.487 -0.541 0.000 0.979 101 N HN 0.479 nan 8.380 nan 0.000 0.431 102 E N -0.121 120.130 120.200 0.085 0.000 2.110 102 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 102 E C 0.496 177.076 176.600 -0.034 0.000 0.988 102 E CA 0.870 57.313 56.400 0.072 0.000 0.804 102 E CB -0.038 29.759 29.700 0.161 0.000 0.745 102 E HN 0.273 nan 8.360 nan 0.000 0.458 103 F N 0.666 120.605 119.950 -0.019 0.000 2.645 103 F HA 0.208 4.735 4.527 -0.000 0.000 0.300 103 F C 0.085 175.891 175.800 0.010 0.000 1.115 103 F CA -0.122 57.875 58.000 -0.006 0.000 1.355 103 F CB 0.038 39.027 39.000 -0.019 0.000 1.026 103 F HN -0.277 nan 8.300 nan 0.000 0.536 104 K N 0.829 121.303 120.400 0.122 0.000 3.311 104 K HA -0.165 4.155 4.320 -0.000 0.000 0.270 104 K C -0.301 176.378 176.600 0.132 0.000 0.927 104 K CA 0.486 56.830 56.287 0.096 0.000 0.706 104 K CB -1.637 30.898 32.500 0.057 0.000 1.418 104 K HN 0.250 nan 8.250 nan 0.000 0.459 105 V N -2.249 117.766 119.914 0.169 0.000 2.612 105 V HA 0.614 4.734 4.120 -0.000 0.000 0.301 105 V C -2.146 174.097 176.094 0.249 0.000 1.046 105 V CA -2.304 60.118 62.300 0.204 0.000 0.946 105 V CB 1.439 33.411 31.823 0.248 0.000 1.003 105 V HN -0.016 nan 8.190 nan 0.000 0.459 106 P HA 0.514 nan 4.420 nan 0.000 0.276 106 P C -1.392 176.077 177.300 0.282 0.000 1.230 106 P CA 0.206 63.402 63.100 0.159 0.000 0.776 106 P CB 0.204 31.946 31.700 0.070 0.000 0.888 107 Y N 1.827 122.152 120.300 0.042 0.000 2.702 107 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 107 Y C -2.167 173.743 175.900 0.016 0.000 1.203 107 Y CA -1.449 56.684 58.100 0.054 0.000 1.072 107 Y CB 0.887 39.387 38.460 0.068 0.000 1.327 107 Y HN 0.365 nan 8.280 nan 0.000 0.456 108 L N 0.859 122.107 121.223 0.042 0.000 2.409 108 L HA 0.854 5.194 4.340 -0.000 0.000 0.255 108 L C -1.697 175.241 176.870 0.112 0.000 1.027 108 L CA -1.362 53.442 54.840 -0.060 0.000 0.834 108 L CB 2.650 44.679 42.059 -0.049 0.000 1.426 108 L HN 0.769 nan 8.230 nan 0.000 0.411 109 I N 1.104 121.727 120.570 0.089 0.000 2.530 109 I HA 0.436 4.606 4.170 -0.000 0.000 0.297 109 I C -0.567 175.616 176.117 0.110 0.000 1.011 109 I CA -1.075 60.288 61.300 0.105 0.000 1.107 109 I CB 2.389 40.445 38.000 0.093 0.000 1.285 109 I HN 0.299 nan 8.210 nan 0.000 0.436 110 V N 5.156 125.132 119.914 0.103 0.000 2.270 110 V HA 0.768 4.888 4.120 -0.000 0.000 0.263 110 V C 0.526 176.711 176.094 0.152 0.000 1.066 110 V CA 0.189 62.573 62.300 0.140 0.000 0.857 110 V CB -0.221 31.703 31.823 0.169 0.000 1.099 110 V HN 1.109 nan 8.190 nan 0.000 0.476 111 G N 4.645 113.536 108.800 0.151 0.000 2.320 111 G HA2 0.055 4.015 3.960 -0.000 0.000 0.274 111 G HA3 0.055 4.015 3.960 -0.000 0.000 0.274 111 G C -1.080 173.897 174.900 0.128 0.000 1.324 111 G CA -0.980 44.198 45.100 0.129 0.000 0.957 111 G HN 0.377 nan 8.290 nan 0.000 0.481 112 K N 0.112 120.546 120.400 0.058 0.000 2.144 112 K HA 0.553 4.873 4.320 -0.000 0.000 0.270 112 K C -0.224 176.269 176.600 -0.179 0.000 1.005 112 K CA -0.189 56.068 56.287 -0.049 0.000 0.932 112 K CB 1.592 34.075 32.500 -0.028 0.000 1.021 112 K HN 0.414 nan 8.250 nan 0.000 0.462 113 S N 3.093 118.503 115.700 -0.482 0.000 2.411 113 S HA 0.253 4.723 4.470 -0.000 0.000 0.294 113 S C 0.566 175.050 174.600 -0.194 0.000 1.115 113 S CA -0.614 57.383 58.200 -0.338 0.000 1.071 113 S CB 0.004 62.906 63.200 -0.496 0.000 0.967 113 S HN 0.531 nan 8.310 nan 0.000 0.488 114 L N 4.504 125.673 121.223 -0.090 0.000 2.817 114 L HA 0.352 4.692 4.340 -0.000 0.000 0.248 114 L C 1.312 178.146 176.870 -0.060 0.000 1.133 114 L CA -0.114 54.685 54.840 -0.068 0.000 0.935 114 L CB 0.018 42.048 42.059 -0.048 0.000 1.266 114 L HN 0.505 nan 8.230 nan 0.000 0.535 115 N N -0.882 117.800 118.700 -0.031 0.000 2.460 115 N HA 0.106 4.846 4.740 -0.000 0.000 0.193 115 N C -0.420 174.953 175.510 -0.229 0.000 1.080 115 N CA 0.490 53.484 53.050 -0.094 0.000 0.869 115 N CB 0.850 39.311 38.487 -0.044 0.000 1.201 115 N HN 0.088 nan 8.380 nan 0.000 0.457 116 Y N 1.755 122.048 120.300 -0.012 0.000 2.425 116 Y HA 0.222 4.772 4.550 -0.000 0.000 0.344 116 Y C 0.218 176.115 175.900 -0.005 0.000 0.969 116 Y CA -1.351 56.758 58.100 0.015 0.000 1.052 116 Y CB 1.415 39.911 38.460 0.060 0.000 1.215 116 Y HN -0.041 nan 8.280 nan 0.000 0.451 117 E N 1.644 121.911 120.200 0.112 0.000 2.392 117 E HA 0.074 4.424 4.350 -0.000 0.000 0.256 117 E C -0.000 176.646 176.600 0.077 0.000 1.145 117 E CA -0.405 56.034 56.400 0.066 0.000 0.929 117 E CB 0.403 30.127 29.700 0.039 0.000 0.998 117 E HN 0.686 nan 8.360 nan 0.000 0.442 118 N N -0.087 118.646 118.700 0.055 0.000 2.714 118 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 118 N C -0.900 174.622 175.510 0.020 0.000 1.117 118 N CA 0.645 53.720 53.050 0.041 0.000 0.719 118 N CB -0.576 37.929 38.487 0.030 0.000 1.081 118 N HN 0.456 nan 8.380 nan 0.000 0.557 119 I N 1.683 122.271 120.570 0.030 0.000 2.396 119 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 119 I C 1.179 177.330 176.117 0.057 0.000 0.999 119 I CA -0.743 60.529 61.300 -0.048 0.000 1.310 119 I CB 0.902 38.851 38.000 -0.085 0.000 1.404 119 I HN -0.064 nan 8.210 nan 0.000 0.496 120 I N 6.711 127.254 120.570 -0.046 0.000 2.556 120 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 120 I C 0.420 176.580 176.117 0.072 0.000 1.114 120 I CA 0.313 61.603 61.300 -0.017 0.000 1.418 120 I CB -0.371 37.577 38.000 -0.086 0.000 1.394 120 I HN 0.574 nan 8.210 nan 0.000 0.552 121 H N 5.695 124.739 119.070 -0.043 0.000 2.954 121 H HA 0.590 5.146 4.556 -0.000 0.000 0.361 121 H C -1.451 173.879 175.328 0.003 0.000 1.122 121 H CA -1.001 55.038 56.048 -0.015 0.000 1.217 121 H CB 1.435 31.197 29.762 -0.000 0.000 1.776 121 H HN 0.378 nan 8.280 nan 0.000 0.533 122 I N 2.841 123.439 120.570 0.046 0.000 2.406 122 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 122 I C -0.540 175.634 176.117 0.094 0.000 0.999 122 I CA 0.027 61.339 61.300 0.019 0.000 1.124 122 I CB 1.708 39.718 38.000 0.017 0.000 1.289 122 I HN 0.598 nan 8.210 nan 0.000 0.441 123 D N 4.274 124.730 120.400 0.092 0.000 2.665 123 D HA 0.354 4.994 4.640 -0.000 0.000 0.287 123 D C -1.421 174.945 176.300 0.110 0.000 1.266 123 D CA -0.540 53.536 54.000 0.128 0.000 0.830 123 D CB 1.673 42.568 40.800 0.159 0.000 1.356 123 D HN 0.292 nan 8.370 nan 0.000 0.437 124 N N 0.451 119.223 118.700 0.120 0.000 2.482 124 N HA 0.195 4.935 4.740 -0.000 0.000 0.279 124 N C -0.954 174.616 175.510 0.100 0.000 1.182 124 N CA -0.363 52.754 53.050 0.112 0.000 0.969 124 N CB 1.057 39.624 38.487 0.133 0.000 1.201 124 N HN 0.374 nan 8.380 nan 0.000 0.523 125 D N 0.874 121.330 120.400 0.093 0.000 2.483 125 D HA 0.115 4.755 4.640 -0.000 0.000 0.220 125 D C 0.529 176.889 176.300 0.100 0.000 1.173 125 D CA -0.150 53.901 54.000 0.084 0.000 0.964 125 D CB -0.323 40.520 40.800 0.071 0.000 1.046 125 D HN 0.275 nan 8.370 nan 0.000 0.517 126 N N 2.883 121.636 118.700 0.087 0.000 2.289 126 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 126 N C 1.788 177.356 175.510 0.097 0.000 1.016 126 N CA 0.566 53.664 53.050 0.081 0.000 0.872 126 N CB 0.429 38.922 38.487 0.011 0.000 0.973 126 N HN 0.548 nan 8.380 nan 0.000 0.433 127 I N 0.835 121.455 120.570 0.084 0.000 2.202 127 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 127 I C 2.148 178.360 176.117 0.158 0.000 1.091 127 I CA 1.219 62.578 61.300 0.099 0.000 1.368 127 I CB -0.213 37.823 38.000 0.060 0.000 1.058 127 I HN 0.017 nan 8.210 nan 0.000 0.410 128 D N 0.975 121.452 120.400 0.128 0.000 2.117 128 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 128 D C 2.179 178.612 176.300 0.223 0.000 0.982 128 D CA 1.446 55.534 54.000 0.147 0.000 0.828 128 D CB 0.080 40.930 40.800 0.085 0.000 0.967 128 D HN 0.271 nan 8.370 nan 0.000 0.464 129 A N 0.499 123.452 122.820 0.223 0.000 1.908 129 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 129 A C 2.379 180.191 177.584 0.380 0.000 1.181 129 A CA 2.401 54.607 52.037 0.281 0.000 0.627 129 A CB -1.131 18.071 19.000 0.337 0.000 0.818 129 A HN 0.355 nan 8.150 nan 0.000 0.445 130 A N -1.987 121.103 122.820 0.449 0.000 1.929 130 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 130 A C 2.125 179.916 177.584 0.345 0.000 1.176 130 A CA 1.468 53.819 52.037 0.523 0.000 0.628 130 A CB -0.757 18.491 19.000 0.413 0.000 0.816 130 A HN 0.674 nan 8.150 nan 0.000 0.444 131 Y N 0.610 121.011 120.300 0.168 0.000 2.128 131 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 131 Y C 2.675 178.566 175.900 -0.016 0.000 1.154 131 Y CA 2.346 60.506 58.100 0.101 0.000 1.149 131 Y CB -0.104 38.424 38.460 0.113 0.000 0.976 131 Y HN 0.332 nan 8.280 nan 0.000 0.505 132 Q N -0.423 119.515 119.800 0.229 0.000 2.084 132 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 132 Q C 2.308 178.322 176.000 0.024 0.000 0.978 132 Q CA 1.592 57.463 55.803 0.114 0.000 0.844 132 Q CB -0.643 28.182 28.738 0.145 0.000 0.898 132 Q HN 0.506 nan 8.270 nan 0.000 0.426 133 L N 0.790 122.041 121.223 0.047 0.000 2.017 133 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 133 L C 2.137 179.040 176.870 0.056 0.000 1.073 133 L CA 2.000 56.859 54.840 0.033 0.000 0.745 133 L CB -0.924 41.100 42.059 -0.058 0.000 0.894 133 L HN 0.115 nan 8.230 nan 0.000 0.432 134 T N -0.932 113.614 114.554 -0.014 0.000 2.746 134 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 134 T C 1.738 176.187 174.700 -0.418 0.000 1.039 134 T CA 1.622 63.685 62.100 -0.061 0.000 1.142 134 T CB -0.255 68.635 68.868 0.036 0.000 0.866 134 T HN 0.507 nan 8.240 nan 0.000 0.444 135 Q N -0.143 119.107 119.800 -0.917 0.000 2.061 135 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 135 Q C 2.170 178.096 176.000 -0.124 0.000 0.984 135 Q CA 1.634 56.852 55.803 -0.975 0.000 0.846 135 Q CB -0.369 27.960 28.738 -0.682 0.000 0.902 135 Q HN 0.689 nan 8.270 nan 0.000 0.421 136 Y N 0.793 121.057 120.300 -0.061 0.000 2.165 136 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 136 Y C 1.691 177.658 175.900 0.112 0.000 1.155 136 Y CA 1.850 60.000 58.100 0.082 0.000 1.164 136 Y CB -0.289 38.191 38.460 0.033 0.000 0.978 136 Y HN 0.137 nan 8.280 nan 0.000 0.513 137 L N -1.165 120.043 121.223 -0.025 0.000 2.093 137 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 137 L C 2.340 179.256 176.870 0.078 0.000 1.085 137 L CA 1.625 56.465 54.840 -0.000 0.000 0.755 137 L CB -0.919 41.203 42.059 0.105 0.000 0.904 137 L HN 0.310 nan 8.230 nan 0.000 0.435 138 Y N 0.288 120.550 120.300 -0.064 0.000 2.128 138 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 138 Y C 2.739 178.537 175.900 -0.170 0.000 1.154 138 Y CA 1.721 59.776 58.100 -0.075 0.000 1.149 138 Y CB -0.233 38.188 38.460 -0.065 0.000 0.976 138 Y HN 0.202 nan 8.280 nan 0.000 0.505 139 H N -0.112 119.002 119.070 0.073 0.000 2.561 139 H HA -0.000 4.556 4.556 -0.000 0.000 0.278 139 H C 1.963 177.180 175.328 -0.185 0.000 1.014 139 H CA 1.216 57.242 56.048 -0.036 0.000 1.211 139 H CB -0.097 29.695 29.762 0.049 0.000 1.365 139 H HN 0.429 nan 8.280 nan 0.000 0.594 140 L N -0.999 120.111 121.223 -0.190 0.000 2.509 140 L HA 0.116 4.456 4.340 -0.000 0.000 0.222 140 L C 1.542 178.216 176.870 -0.327 0.000 1.123 140 L CA 0.733 55.417 54.840 -0.261 0.000 0.856 140 L CB 0.423 42.303 42.059 -0.299 0.000 0.985 140 L HN 0.406 nan 8.230 nan 0.000 0.456 141 G N -1.626 106.958 108.800 -0.359 0.000 2.205 141 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.180 141 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.180 141 G C 0.111 174.780 174.900 -0.386 0.000 1.004 141 G CA -0.665 44.205 45.100 -0.383 0.000 0.670 141 G HN 0.288 nan 8.290 nan 0.000 0.496 142 H N 0.663 119.625 119.070 -0.181 0.000 2.803 142 H HA 0.420 4.976 4.556 -0.000 0.000 0.330 142 H C 1.201 176.503 175.328 -0.043 0.000 1.057 142 H CA 0.223 56.230 56.048 -0.068 0.000 1.458 142 H CB 1.144 30.907 29.762 0.002 0.000 1.470 142 H HN 0.124 nan 8.280 nan 0.000 0.560 143 R N 1.125 121.718 120.500 0.156 0.000 2.435 143 R HA -0.002 4.338 4.340 -0.000 0.000 0.221 143 R C 0.019 176.453 176.300 0.225 0.000 0.885 143 R CA 0.053 56.248 56.100 0.158 0.000 1.018 143 R CB 0.518 30.862 30.300 0.073 0.000 1.259 143 R HN 0.518 nan 8.270 nan 0.000 0.597 144 H N 1.115 120.272 119.070 0.145 0.000 2.725 144 H HA 0.470 5.026 4.556 -0.000 0.000 0.283 144 H C -0.841 174.582 175.328 0.159 0.000 1.110 144 H CA -0.686 55.445 56.048 0.137 0.000 1.289 144 H CB -0.383 29.438 29.762 0.099 0.000 1.400 144 H HN -0.056 nan 8.280 nan 0.000 0.493 145 I N 5.310 126.174 120.570 0.490 0.000 2.474 145 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 145 I C -0.647 175.743 176.117 0.457 0.000 1.005 145 I CA -1.144 60.389 61.300 0.388 0.000 1.113 145 I CB 2.182 40.449 38.000 0.444 0.000 1.289 145 I HN 0.294 nan 8.210 nan 0.000 0.436 146 L N 6.714 128.085 121.223 0.247 0.000 2.322 146 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 146 L C -1.477 175.392 176.870 -0.002 0.000 1.014 146 L CA -0.140 54.819 54.840 0.200 0.000 0.815 146 L CB 1.400 43.560 42.059 0.168 0.000 1.247 146 L HN 0.422 nan 8.230 nan 0.000 0.421 147 F N 5.859 125.620 119.950 -0.314 0.000 2.388 147 F HA 0.555 5.082 4.527 0.000 0.000 0.358 147 F C -1.033 174.630 175.800 -0.228 0.000 1.122 147 F CA -0.611 57.084 58.000 -0.509 0.000 1.056 147 F CB 0.938 39.278 39.000 -1.099 0.000 1.155 147 F HN 0.345 nan 8.300 nan 0.000 0.461 148 L N 6.428 127.322 121.223 -0.549 0.000 2.257 148 L HA 0.378 4.718 4.340 -0.000 0.000 0.290 148 L C -0.253 176.310 176.870 -0.512 0.000 1.044 148 L CA -0.442 54.167 54.840 -0.385 0.000 0.810 148 L CB 1.377 43.274 42.059 -0.271 0.000 1.193 148 L HN 0.615 nan 8.230 nan 0.000 0.425 149 Q N 3.592 123.252 119.800 -0.234 0.000 2.256 149 Q HA 0.234 4.574 4.340 -0.000 0.000 0.257 149 Q C -0.485 175.449 176.000 -0.110 0.000 0.936 149 Q CA -0.701 55.041 55.803 -0.102 0.000 0.903 149 Q CB 1.617 30.419 28.738 0.107 0.000 1.263 149 Q HN 0.636 nan 8.270 nan 0.000 0.440 150 E N 1.797 121.940 120.200 -0.095 0.000 2.366 150 E HA 0.201 4.551 4.350 -0.000 0.000 0.266 150 E C -0.520 176.042 176.600 -0.064 0.000 1.051 150 E CA -0.544 55.806 56.400 -0.083 0.000 0.884 150 E CB 1.310 30.962 29.700 -0.079 0.000 1.006 150 E HN 0.389 nan 8.360 nan 0.000 0.417 151 S N 1.697 117.352 115.700 -0.074 0.000 2.569 151 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 151 S C 0.360 174.905 174.600 -0.091 0.000 1.353 151 S CA 0.763 58.906 58.200 -0.096 0.000 1.023 151 S CB -0.155 62.994 63.200 -0.085 0.000 0.876 151 S HN 1.060 nan 8.310 nan 0.000 0.540 152 G N 2.230 110.896 108.800 -0.224 0.000 2.555 152 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 152 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 152 G C -0.578 174.079 174.900 -0.406 0.000 1.275 152 G CA -0.458 44.495 45.100 -0.246 0.000 0.871 152 G HN 0.805 nan 8.290 nan 0.000 0.603 153 H N -0.307 118.672 119.070 -0.151 0.000 2.512 153 H HA 0.249 4.805 4.556 -0.000 0.000 0.276 153 H C 0.290 175.512 175.328 -0.176 0.000 1.126 153 H CA -0.346 55.615 56.048 -0.145 0.000 1.060 153 H CB 0.060 29.726 29.762 -0.160 0.000 1.646 153 H HN 0.429 nan 8.280 nan 0.000 0.571 154 Y N 0.815 121.157 120.300 0.070 0.000 2.597 154 Y HA 0.040 4.590 4.550 -0.000 0.000 0.336 154 Y C 1.863 177.792 175.900 0.050 0.000 1.216 154 Y CA 0.375 58.515 58.100 0.068 0.000 1.463 154 Y CB 0.830 39.310 38.460 0.034 0.000 1.303 154 Y HN 0.197 nan 8.280 nan 0.000 0.576 155 A N 2.728 125.662 122.820 0.189 0.000 1.917 155 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 155 A C 2.291 179.919 177.584 0.074 0.000 1.182 155 A CA 2.175 54.274 52.037 0.103 0.000 0.633 155 A CB -1.144 17.906 19.000 0.084 0.000 0.819 155 A HN 0.761 nan 8.150 nan 0.000 0.448 156 V N -0.304 119.654 119.914 0.072 0.000 2.332 156 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 156 V C 2.470 178.541 176.094 -0.039 0.000 1.055 156 V CA 3.152 65.448 62.300 -0.007 0.000 1.038 156 V CB -0.943 30.837 31.823 -0.071 0.000 0.651 156 V HN 0.635 nan 8.190 nan 0.000 0.450 157 T N -0.390 114.166 114.554 0.003 0.000 2.821 157 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 157 T C 1.894 176.619 174.700 0.042 0.000 1.046 157 T CA 1.464 63.570 62.100 0.010 0.000 1.139 157 T CB -0.277 68.619 68.868 0.047 0.000 0.871 157 T HN 0.476 nan 8.240 nan 0.000 0.454 158 E N 1.202 121.432 120.200 0.050 0.000 2.072 158 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 158 E C 1.999 178.606 176.600 0.012 0.000 0.985 158 E CA 0.964 57.390 56.400 0.043 0.000 0.801 158 E CB -0.300 29.430 29.700 0.051 0.000 0.750 158 E HN 0.397 nan 8.360 nan 0.000 0.452 159 D N 0.063 120.467 120.400 0.006 0.000 2.117 159 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 159 D C 2.080 178.368 176.300 -0.019 0.000 0.987 159 D CA 0.870 54.870 54.000 0.000 0.000 0.829 159 D CB -0.146 40.658 40.800 0.007 0.000 0.961 159 D HN 0.103 nan 8.370 nan 0.000 0.460 160 R N 0.331 120.792 120.500 -0.066 0.000 2.092 160 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 160 R C 2.427 178.604 176.300 -0.204 0.000 1.119 160 R CA 1.302 57.338 56.100 -0.106 0.000 0.970 160 R CB -0.182 29.940 30.300 -0.297 0.000 0.864 160 R HN 0.206 nan 8.270 nan 0.000 0.440 161 S N 0.264 115.822 115.700 -0.237 0.000 2.383 161 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 161 S C 2.126 176.622 174.600 -0.173 0.000 1.026 161 S CA 1.031 58.957 58.200 -0.456 0.000 0.981 161 S CB -0.441 62.678 63.200 -0.134 0.000 0.818 161 S HN 0.039 nan 8.310 nan 0.000 0.472 162 V N 2.436 122.313 119.914 -0.061 0.000 2.343 162 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 162 V C 2.928 179.046 176.094 0.040 0.000 1.051 162 V CA 1.869 64.167 62.300 -0.004 0.000 1.036 162 V CB -1.656 30.173 31.823 0.010 0.000 0.654 162 V HN 0.656 nan 8.190 nan 0.000 0.451 163 G N -0.791 108.054 108.800 0.074 0.000 2.418 163 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 163 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 163 G C 1.546 176.576 174.900 0.217 0.000 1.158 163 G CA 1.010 46.227 45.100 0.194 0.000 0.771 163 G HN 0.495 nan 8.290 nan 0.000 0.545 164 F N 1.629 121.541 119.950 -0.063 0.000 2.102 164 F HA 0.030 4.557 4.527 0.000 0.000 0.298 164 F C 2.583 178.365 175.800 -0.031 0.000 1.105 164 F CA 1.831 59.774 58.000 -0.096 0.000 1.239 164 F CB -0.142 38.599 39.000 -0.432 0.000 0.991 164 F HN 0.031 nan 8.300 nan 0.000 0.474 165 K N -0.185 120.081 120.400 -0.222 0.000 2.211 165 K HA -0.194 4.126 4.320 -0.000 0.000 0.203 165 K C 2.182 178.679 176.600 -0.172 0.000 1.050 165 K CA 1.278 57.390 56.287 -0.292 0.000 0.945 165 K CB -0.295 32.151 32.500 -0.091 0.000 0.732 165 K HN 0.455 nan 8.250 nan 0.000 0.451 166 Q N -0.163 119.625 119.800 -0.020 0.000 2.084 166 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 166 Q C 1.893 177.962 176.000 0.115 0.000 0.978 166 Q CA 1.490 57.348 55.803 0.092 0.000 0.844 166 Q CB -0.081 28.787 28.738 0.217 0.000 0.898 166 Q HN 0.326 nan 8.270 nan 0.000 0.426 167 Y N -0.137 120.109 120.300 -0.089 0.000 2.163 167 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 167 Y C 2.263 177.952 175.900 -0.352 0.000 1.136 167 Y CA 1.360 59.213 58.100 -0.412 0.000 1.147 167 Y CB -0.508 37.472 38.460 -0.799 0.000 0.987 167 Y HN 0.227 nan 8.280 nan 0.000 0.509 168 C N 0.322 119.395 119.300 -0.378 0.000 2.403 168 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 168 C C 2.485 177.271 174.990 -0.340 0.000 1.248 168 C CA 1.752 60.526 59.018 -0.407 0.000 1.762 168 C CB -1.189 26.248 27.740 -0.505 0.000 2.014 168 C HN 0.692 nan 8.230 nan 0.000 0.486 169 D N 0.462 120.704 120.400 -0.264 0.000 2.183 169 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 169 D C 1.619 177.793 176.300 -0.210 0.000 0.969 169 D CA 1.155 55.042 54.000 -0.188 0.000 0.842 169 D CB -0.340 40.389 40.800 -0.118 0.000 0.957 169 D HN 0.371 nan 8.370 nan 0.000 0.484 170 D N -0.430 119.805 120.400 -0.275 0.000 2.178 170 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 170 D C 1.849 177.920 176.300 -0.380 0.000 0.974 170 D CA 1.208 55.043 54.000 -0.276 0.000 0.841 170 D CB 0.233 40.895 40.800 -0.232 0.000 0.953 170 D HN 0.360 nan 8.370 nan 0.000 0.478 171 V N -2.744 116.828 119.914 -0.569 0.000 3.427 171 V HA 0.248 4.368 4.120 -0.000 0.000 0.305 171 V C -0.047 175.862 176.094 -0.308 0.000 1.412 171 V CA -0.505 61.472 62.300 -0.539 0.000 1.086 171 V CB -0.110 31.120 31.823 -0.990 0.000 0.964 171 V HN -0.128 nan 8.190 nan 0.000 0.439 172 K N 1.569 121.822 120.400 -0.245 0.000 3.244 172 K HA -0.180 4.140 4.320 -0.000 0.000 0.270 172 K C -0.197 176.343 176.600 -0.101 0.000 1.016 172 K CA 1.280 57.480 56.287 -0.145 0.000 0.754 172 K CB -2.260 30.181 32.500 -0.098 0.000 1.326 172 K HN 0.975 nan 8.250 nan 0.000 0.465 173 I N -3.135 117.364 120.570 -0.117 0.000 3.067 173 I HA 0.514 4.684 4.170 -0.000 0.000 0.312 173 I C 0.774 176.846 176.117 -0.075 0.000 1.073 173 I CA -1.202 60.066 61.300 -0.052 0.000 1.016 173 I CB 1.949 39.964 38.000 0.025 0.000 1.227 173 I HN 0.110 nan 8.210 nan 0.000 0.456 174 S N 1.925 117.589 115.700 -0.059 0.000 2.566 174 S HA 0.076 4.546 4.470 -0.000 0.000 0.280 174 S C 0.254 174.847 174.600 -0.011 0.000 1.343 174 S CA -0.415 57.752 58.200 -0.054 0.000 1.036 174 S CB 0.112 63.238 63.200 -0.122 0.000 0.866 174 S HN 0.882 nan 8.310 nan 0.000 0.526 175 N N -0.216 118.494 118.700 0.016 0.000 2.541 175 N HA 0.095 4.835 4.740 -0.000 0.000 0.297 175 N C -1.448 174.242 175.510 0.300 0.000 1.503 175 N CA -0.548 52.527 53.050 0.042 0.000 0.919 175 N CB -0.166 38.262 38.487 -0.099 0.000 1.305 175 N HN 0.450 nan 8.380 nan 0.000 0.501 176 D N 1.191 121.793 120.400 0.336 0.000 2.502 176 D HA -0.062 4.578 4.640 -0.000 0.000 0.249 176 D C -0.498 176.032 176.300 0.384 0.000 1.188 176 D CA 0.448 54.644 54.000 0.326 0.000 0.890 176 D CB 0.786 41.782 40.800 0.326 0.000 1.140 176 D HN 0.295 nan 8.370 nan 0.000 0.505 177 C N 4.148 123.620 119.300 0.287 0.000 2.316 177 C HA 0.444 4.904 4.460 -0.000 0.000 0.324 177 C C -0.413 174.652 174.990 0.125 0.000 1.226 177 C CA -0.435 58.736 59.018 0.256 0.000 1.450 177 C CB 0.144 28.038 27.740 0.256 0.000 2.123 177 C HN 0.329 nan 8.230 nan 0.000 0.454 178 V N 6.690 126.621 119.914 0.029 0.000 2.495 178 V HA 0.445 4.565 4.120 -0.000 0.000 0.298 178 V C -0.157 175.833 176.094 -0.173 0.000 1.031 178 V CA -0.533 61.670 62.300 -0.161 0.000 0.871 178 V CB 1.879 33.386 31.823 -0.527 0.000 0.988 178 V HN 0.629 nan 8.190 nan 0.000 0.432 179 V N 5.889 125.716 119.914 -0.144 0.000 2.432 179 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 179 V C 0.064 176.056 176.094 -0.171 0.000 1.046 179 V CA -0.384 61.844 62.300 -0.119 0.000 0.945 179 V CB 1.164 32.945 31.823 -0.070 0.000 0.992 179 V HN 0.543 nan 8.190 nan 0.000 0.471 180 I N 6.492 126.964 120.570 -0.164 0.000 2.315 180 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 180 I C 1.069 177.128 176.117 -0.097 0.000 1.006 180 I CA -0.248 60.963 61.300 -0.148 0.000 1.265 180 I CB 1.528 39.444 38.000 -0.140 0.000 1.387 180 I HN 0.638 nan 8.210 nan 0.000 0.475 181 K N 3.505 123.858 120.400 -0.077 0.000 2.284 181 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 181 K C 0.315 176.892 176.600 -0.038 0.000 1.048 181 K CA 0.382 56.636 56.287 -0.055 0.000 0.987 181 K CB 0.386 32.860 32.500 -0.043 0.000 0.800 181 K HN 0.514 nan 8.250 nan 0.000 0.486 182 S N -0.300 115.382 115.700 -0.030 0.000 2.643 182 S HA 0.180 4.650 4.470 -0.000 0.000 0.270 182 S C 0.342 174.939 174.600 -0.004 0.000 1.166 182 S CA -0.658 57.533 58.200 -0.014 0.000 0.815 182 S CB 1.360 64.558 63.200 -0.004 0.000 1.139 182 S HN -0.001 nan 8.310 nan 0.000 0.472 183 M N 2.239 121.842 119.600 0.006 0.000 2.159 183 M HA 0.019 4.499 4.480 -0.000 0.000 0.263 183 M C 1.156 177.477 176.300 0.036 0.000 1.063 183 M CA 1.902 57.214 55.300 0.020 0.000 1.110 183 M CB -0.890 31.725 32.600 0.024 0.000 1.374 183 M HN 0.573 nan 8.290 nan 0.000 0.411 184 N N 0.127 118.847 118.700 0.034 0.000 2.216 184 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 184 N C 1.378 176.917 175.510 0.048 0.000 1.017 184 N CA 1.568 54.645 53.050 0.045 0.000 0.861 184 N CB -0.615 37.895 38.487 0.037 0.000 0.986 184 N HN 0.488 nan 8.380 nan 0.000 0.428 185 D N 0.987 121.406 120.400 0.033 0.000 2.178 185 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 185 D C 2.030 178.366 176.300 0.059 0.000 0.974 185 D CA 0.341 54.362 54.000 0.035 0.000 0.841 185 D CB -0.014 40.785 40.800 -0.001 0.000 0.953 185 D HN 0.135 nan 8.370 nan 0.000 0.478 186 L N -0.160 121.089 121.223 0.043 0.000 2.056 186 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 186 L C 2.579 179.499 176.870 0.084 0.000 1.078 186 L CA 0.904 55.781 54.840 0.063 0.000 0.749 186 L CB -0.131 41.946 42.059 0.031 0.000 0.901 186 L HN 0.043 nan 8.230 nan 0.000 0.433 187 R N -0.152 120.388 120.500 0.067 0.000 2.070 187 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 187 R C 1.807 178.106 176.300 -0.002 0.000 1.137 187 R CA 1.738 57.868 56.100 0.050 0.000 0.945 187 R CB -0.562 29.818 30.300 0.133 0.000 0.845 187 R HN 0.441 nan 8.270 nan 0.000 0.430 188 D N 0.064 120.497 120.400 0.055 0.000 2.221 188 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 188 D C 1.497 177.825 176.300 0.047 0.000 0.982 188 D CA 0.979 55.008 54.000 0.047 0.000 0.857 188 D CB -0.135 40.707 40.800 0.070 0.000 0.934 188 D HN 0.132 nan 8.370 nan 0.000 0.475 189 F N 0.607 120.516 119.950 -0.068 0.000 2.615 189 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 189 F C 0.567 176.298 175.800 -0.114 0.000 1.124 189 F CA 0.037 57.996 58.000 -0.068 0.000 1.451 189 F CB 0.263 39.233 39.000 -0.049 0.000 1.103 189 F HN -0.293 nan 8.300 nan 0.000 0.569 201 P HA 0.239 nan 4.420 nan 0.000 0.272 201 P C -0.102 177.044 177.300 -0.257 0.000 1.230 201 P CA -0.141 62.486 63.100 -0.788 0.000 0.788 201 P CB 0.956 32.388 31.700 -0.446 0.000 0.949 202 S N 0.123 115.776 115.700 -0.078 0.000 2.503 202 S HA 0.177 4.647 4.470 -0.000 0.000 0.217 202 S C 0.694 175.298 174.600 0.006 0.000 0.999 202 S CA -0.016 58.222 58.200 0.062 0.000 0.914 202 S CB -0.062 63.297 63.200 0.265 0.000 0.782 202 S HN 0.426 nan 8.310 nan 0.000 0.520 203 V N 0.720 120.560 119.914 -0.124 0.000 3.048 203 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 203 V C -2.107 173.914 176.094 -0.123 0.000 1.214 203 V CA -1.180 60.980 62.300 -0.234 0.000 0.984 203 V CB 2.144 33.559 31.823 -0.680 0.000 1.054 203 V HN 0.418 nan 8.190 nan 0.000 0.430 204 I N 6.365 126.875 120.570 -0.100 0.000 2.465 204 I HA 0.529 4.699 4.170 -0.000 0.000 0.291 204 I C -0.636 175.419 176.117 -0.103 0.000 1.014 204 I CA -0.557 60.697 61.300 -0.076 0.000 1.093 204 I CB 2.003 39.968 38.000 -0.058 0.000 1.267 204 I HN 0.433 nan 8.210 nan 0.000 0.431 205 I N 5.070 125.558 120.570 -0.137 0.000 2.377 205 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 205 I C 0.129 176.026 176.117 -0.367 0.000 0.987 205 I CA -0.379 60.821 61.300 -0.166 0.000 1.185 205 I CB 2.038 40.018 38.000 -0.032 0.000 1.341 205 I HN 0.570 nan 8.210 nan 0.000 0.455 206 T N 0.400 114.794 114.554 -0.267 0.000 2.855 206 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 206 T C 0.922 175.492 174.700 -0.217 0.000 1.007 206 T CA -0.631 61.271 62.100 -0.330 0.000 1.009 206 T CB 1.730 70.498 68.868 -0.167 0.000 0.983 206 T HN 0.656 nan 8.240 nan 0.000 0.455 207 S N 0.676 116.132 115.700 -0.406 0.000 2.474 207 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 207 S C 0.242 174.802 174.600 -0.068 0.000 0.997 207 S CA 0.694 58.754 58.200 -0.233 0.000 0.949 207 S CB -0.518 62.544 63.200 -0.230 0.000 0.766 207 S HN 0.917 nan 8.310 nan 0.000 0.517 208 D N -1.719 118.664 120.400 -0.029 0.000 2.654 208 D HA 0.311 4.951 4.640 -0.000 0.000 0.231 208 D C 0.450 176.755 176.300 0.010 0.000 1.239 208 D CA -0.396 53.606 54.000 0.003 0.000 0.790 208 D CB 1.529 42.288 40.800 -0.067 0.000 1.480 208 D HN -0.170 nan 8.370 nan 0.000 0.442 209 V N 2.585 122.520 119.914 0.034 0.000 2.392 209 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 209 V C 1.700 177.798 176.094 0.006 0.000 1.059 209 V CA 1.744 64.059 62.300 0.026 0.000 1.051 209 V CB -0.467 31.385 31.823 0.049 0.000 0.658 209 V HN 0.613 nan 8.190 nan 0.000 0.455 210 M N -0.902 118.697 119.600 -0.001 0.000 2.132 210 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 210 M C 2.129 178.416 176.300 -0.022 0.000 1.065 210 M CA 1.749 57.044 55.300 -0.008 0.000 1.122 210 M CB -1.550 31.042 32.600 -0.013 0.000 1.365 210 M HN 0.470 nan 8.290 nan 0.000 0.411 211 L N 0.922 122.122 121.223 -0.038 0.000 2.141 211 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 211 L C 1.926 178.768 176.870 -0.046 0.000 1.094 211 L CA 1.825 56.634 54.840 -0.052 0.000 0.763 211 L CB -1.086 40.922 42.059 -0.085 0.000 0.908 211 L HN 0.291 nan 8.230 nan 0.000 0.437 212 N N -0.870 117.806 118.700 -0.040 0.000 2.120 212 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 212 N C 1.841 177.339 175.510 -0.020 0.000 1.024 212 N CA 1.896 54.925 53.050 -0.035 0.000 0.852 212 N CB -0.158 38.313 38.487 -0.027 0.000 1.003 212 N HN 0.367 nan 8.380 nan 0.000 0.424 213 M N -0.070 119.522 119.600 -0.013 0.000 2.108 213 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 213 M C 2.017 178.316 176.300 -0.003 0.000 1.066 213 M CA 1.547 56.842 55.300 -0.008 0.000 1.107 213 M CB -0.304 32.294 32.600 -0.002 0.000 1.356 213 M HN 0.306 nan 8.290 nan 0.000 0.406 214 Q N -0.071 119.727 119.800 -0.003 0.000 2.119 214 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 214 Q C 2.066 178.077 176.000 0.018 0.000 0.972 214 Q CA 1.095 56.903 55.803 0.008 0.000 0.847 214 Q CB -0.207 28.530 28.738 -0.000 0.000 0.903 214 Q HN 0.387 nan 8.270 nan 0.000 0.433 215 L N 0.617 121.843 121.223 0.004 0.000 2.017 215 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 215 L C 1.890 178.780 176.870 0.033 0.000 1.073 215 L CA 1.609 56.456 54.840 0.011 0.000 0.745 215 L CB -0.392 41.657 42.059 -0.015 0.000 0.894 215 L HN 0.179 nan 8.230 nan 0.000 0.432 216 L N -0.049 121.188 121.223 0.023 0.000 2.083 216 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 216 L C 2.520 179.434 176.870 0.074 0.000 1.083 216 L CA 1.489 56.352 54.840 0.038 0.000 0.752 216 L CB -1.109 40.953 42.059 0.005 0.000 0.899 216 L HN 0.528 nan 8.230 nan 0.000 0.433 217 N N 0.879 119.613 118.700 0.057 0.000 2.058 217 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 217 N C 1.778 177.386 175.510 0.163 0.000 1.037 217 N CA 1.803 54.903 53.050 0.083 0.000 0.848 217 N CB -0.031 38.487 38.487 0.051 0.000 1.021 217 N HN 0.124 nan 8.380 nan 0.000 0.422 218 V N 1.827 121.829 119.914 0.148 0.000 2.407 218 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 218 V C 2.604 178.860 176.094 0.271 0.000 1.055 218 V CA 1.078 63.507 62.300 0.214 0.000 1.049 218 V CB -0.481 31.425 31.823 0.138 0.000 0.662 218 V HN 0.276 nan 8.190 nan 0.000 0.455 219 L N -1.417 119.913 121.223 0.179 0.000 2.141 219 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 219 L C 2.462 179.454 176.870 0.204 0.000 1.094 219 L CA 1.753 56.690 54.840 0.163 0.000 0.763 219 L CB -0.605 41.514 42.059 0.100 0.000 0.908 219 L HN 0.385 nan 8.230 nan 0.000 0.437 220 Y N 0.882 121.228 120.300 0.077 0.000 2.242 220 Y HA -0.261 4.289 4.550 -0.000 0.000 0.291 220 Y C 2.640 178.564 175.900 0.040 0.000 1.137 220 Y CA 1.830 59.958 58.100 0.047 0.000 1.181 220 Y CB -0.010 38.468 38.460 0.028 0.000 0.989 220 Y HN 0.217 nan 8.280 nan 0.000 0.527 221 E N -0.940 119.363 120.200 0.171 0.000 2.110 221 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 221 E C 0.825 177.307 176.600 -0.197 0.000 0.988 221 E CA 1.405 57.797 56.400 -0.014 0.000 0.804 221 E CB -0.370 29.353 29.700 0.038 0.000 0.745 221 E HN 0.612 nan 8.360 nan 0.000 0.458 222 Y N 0.796 121.078 120.300 -0.030 0.000 2.495 222 Y HA 0.192 4.742 4.550 -0.000 0.000 0.293 222 Y C 0.117 175.977 175.900 -0.066 0.000 1.186 222 Y CA 0.246 58.321 58.100 -0.042 0.000 1.266 222 Y CB 0.188 38.634 38.460 -0.023 0.000 1.101 222 Y HN 0.050 nan 8.280 nan 0.000 0.517 223 Q N 0.194 119.974 119.800 -0.032 0.000 2.453 223 Q HA -0.230 4.110 4.340 -0.000 0.000 0.294 223 Q C -0.814 175.179 176.000 -0.011 0.000 1.295 223 Q CA 0.403 56.157 55.803 -0.082 0.000 0.853 223 Q CB -1.836 26.839 28.738 -0.105 0.000 1.193 223 Q HN 0.492 nan 8.270 nan 0.000 0.461 224 L N 1.138 122.383 121.223 0.036 0.000 2.270 224 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 224 L C 0.529 177.423 176.870 0.040 0.000 1.059 224 L CA -0.603 54.258 54.840 0.035 0.000 0.839 224 L CB 0.536 42.619 42.059 0.041 0.000 1.221 224 L HN 0.086 nan 8.230 nan 0.000 0.431 225 R N 3.437 123.953 120.500 0.027 0.000 2.590 225 R HA 0.349 4.689 4.340 -0.000 0.000 0.274 225 R C -0.784 175.540 176.300 0.039 0.000 1.061 225 R CA 0.405 56.528 56.100 0.037 0.000 1.081 225 R CB 0.318 30.632 30.300 0.023 0.000 0.984 225 R HN 0.473 nan 8.270 nan 0.000 0.448 226 I N 7.283 127.881 120.570 0.047 0.000 2.433 226 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 226 I C -1.494 174.643 176.117 0.034 0.000 1.001 226 I CA -2.056 59.267 61.300 0.038 0.000 1.119 226 I CB 2.544 40.567 38.000 0.037 0.000 1.289 226 I HN 0.676 nan 8.210 nan 0.000 0.438 227 P HA 0.139 nan 4.420 nan 0.000 0.261 227 P C 0.593 177.914 177.300 0.035 0.000 1.268 227 P CA 0.274 63.397 63.100 0.039 0.000 0.833 227 P CB 0.593 32.321 31.700 0.047 0.000 1.231 228 E N 1.046 121.262 120.200 0.026 0.000 2.049 228 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 228 E C 1.544 178.154 176.600 0.018 0.000 1.007 228 E CA 1.695 58.107 56.400 0.019 0.000 0.809 228 E CB -0.597 29.111 29.700 0.014 0.000 0.749 228 E HN 0.268 nan 8.360 nan 0.000 0.450 229 D N -0.942 119.469 120.400 0.018 0.000 2.271 229 D HA 0.193 4.833 4.640 -0.000 0.000 0.206 229 D C 0.532 176.839 176.300 0.012 0.000 0.967 229 D CA 0.376 54.383 54.000 0.012 0.000 0.867 229 D CB 0.900 41.706 40.800 0.009 0.000 0.960 229 D HN 0.116 nan 8.370 nan 0.000 0.509 230 I N -0.211 120.370 120.570 0.019 0.000 2.800 230 I HA 0.072 4.242 4.170 -0.000 0.000 0.294 230 I C -1.601 174.529 176.117 0.022 0.000 1.538 230 I CA -0.520 60.789 61.300 0.015 0.000 1.010 230 I CB 1.886 39.881 38.000 -0.008 0.000 1.381 230 I HN -0.314 nan 8.210 nan 0.000 0.462 231 Q N 2.921 122.730 119.800 0.016 0.000 2.297 231 Q HA 0.746 5.086 4.340 -0.000 0.000 0.269 231 Q C -1.181 174.795 176.000 -0.040 0.000 1.051 231 Q CA -0.823 54.984 55.803 0.007 0.000 0.869 231 Q CB 2.402 31.166 28.738 0.043 0.000 1.346 231 Q HN 0.683 nan 8.270 nan 0.000 0.457 232 T N -2.609 111.926 114.554 -0.031 0.000 2.894 232 T HA 0.865 5.215 4.350 -0.000 0.000 0.309 232 T C -1.314 173.360 174.700 -0.045 0.000 1.208 232 T CA -0.869 61.203 62.100 -0.048 0.000 1.016 232 T CB 1.820 70.668 68.868 -0.034 0.000 1.192 232 T HN 0.720 nan 8.240 nan 0.000 0.491 233 A N 0.867 123.647 122.820 -0.067 0.000 2.594 233 A HA 0.942 5.262 4.320 -0.000 0.000 0.295 233 A C -0.251 177.260 177.584 -0.122 0.000 1.071 233 A CA -0.593 51.394 52.037 -0.084 0.000 0.685 233 A CB 1.840 20.797 19.000 -0.071 0.000 1.285 233 A HN 1.234 nan 8.150 nan 0.000 0.405 234 T N -0.421 114.038 114.554 -0.158 0.000 2.618 234 T HA 0.782 5.132 4.350 -0.000 0.000 0.293 234 T C -1.621 172.930 174.700 -0.247 0.000 1.093 234 T CA -0.285 61.746 62.100 -0.116 0.000 1.061 234 T CB 0.571 69.427 68.868 -0.021 0.000 1.498 234 T HN 0.530 nan 8.240 nan 0.000 0.494 235 F N 1.818 121.755 119.950 -0.022 0.000 2.538 235 F HA 0.654 5.181 4.527 -0.000 0.000 0.325 235 F C 0.422 176.231 175.800 0.015 0.000 1.066 235 F CA -0.538 57.466 58.000 0.007 0.000 0.946 235 F CB 1.322 40.331 39.000 0.016 0.000 1.199 235 F HN 0.787 nan 8.300 nan 0.000 0.473 236 N N 0.824 119.649 118.700 0.209 0.000 2.552 236 N HA -0.171 4.569 4.740 -0.000 0.000 0.276 236 N C -1.185 174.387 175.510 0.102 0.000 1.526 236 N CA 0.275 53.427 53.050 0.171 0.000 1.048 236 N CB -0.478 38.126 38.487 0.195 0.000 0.866 236 N HN 0.629 nan 8.380 nan 0.000 0.477 237 T N 2.449 117.048 114.554 0.075 0.000 2.897 237 T HA 0.713 5.063 4.350 -0.000 0.000 0.294 237 T C 0.408 175.146 174.700 0.062 0.000 1.004 237 T CA 0.392 62.516 62.100 0.040 0.000 1.106 237 T CB 1.058 69.936 68.868 0.015 0.000 0.949 237 T HN 0.937 nan 8.240 nan 0.000 0.520 238 S N 1.542 117.275 115.700 0.055 0.000 2.669 238 S HA 0.342 4.812 4.470 -0.000 0.000 0.266 238 S C 0.363 175.023 174.600 0.100 0.000 1.149 238 S CA -0.896 57.360 58.200 0.092 0.000 0.842 238 S CB 0.139 63.408 63.200 0.114 0.000 1.160 238 S HN 0.419 nan 8.310 nan 0.000 0.487 239 F N 1.292 121.246 119.950 0.006 0.000 2.202 239 F HA 0.061 4.588 4.527 -0.000 0.000 0.301 239 F C 1.888 177.688 175.800 -0.001 0.000 1.082 239 F CA 1.769 59.769 58.000 0.000 0.000 1.313 239 F CB -0.308 38.691 39.000 -0.001 0.000 1.024 239 F HN 0.501 nan 8.300 nan 0.000 0.495 240 L N -0.454 120.869 121.223 0.167 0.000 2.093 240 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 240 L C 2.567 179.424 176.870 -0.021 0.000 1.085 240 L CA 1.892 56.779 54.840 0.080 0.000 0.755 240 L CB -1.614 40.502 42.059 0.094 0.000 0.904 240 L HN 0.305 nan 8.230 nan 0.000 0.435 241 T N -3.805 110.735 114.554 -0.023 0.000 2.896 241 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 241 T C 1.698 176.342 174.700 -0.094 0.000 1.050 241 T CA 0.455 62.528 62.100 -0.046 0.000 1.140 241 T CB -0.103 68.749 68.868 -0.027 0.000 0.877 241 T HN 0.176 nan 8.240 nan 0.000 0.457 242 E N 2.063 122.181 120.200 -0.137 0.000 2.150 242 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 242 E C 1.251 177.699 176.600 -0.254 0.000 0.985 242 E CA 0.788 57.077 56.400 -0.184 0.000 0.814 242 E CB -0.221 29.354 29.700 -0.210 0.000 0.752 242 E HN 0.631 nan 8.360 nan 0.000 0.466 243 N N 0.335 118.820 118.700 -0.357 0.000 2.275 243 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 243 N C 0.131 175.531 175.510 -0.183 0.000 1.154 243 N CA -0.014 52.828 53.050 -0.346 0.000 0.866 243 N CB 1.025 39.121 38.487 -0.653 0.000 1.093 243 N HN -0.024 nan 8.380 nan 0.000 0.515 244 A N 0.532 123.275 122.820 -0.129 0.000 2.262 244 A HA 0.357 4.677 4.320 -0.000 0.000 0.273 244 A C 0.421 177.961 177.584 -0.072 0.000 1.202 244 A CA 0.354 52.344 52.037 -0.078 0.000 0.811 244 A CB 0.163 19.129 19.000 -0.057 0.000 1.159 244 A HN 0.096 nan 8.150 nan 0.000 0.505 245 T N 2.812 117.329 114.554 -0.062 0.000 3.053 245 T HA 0.491 4.841 4.350 -0.000 0.000 0.363 245 T C -2.363 172.322 174.700 -0.024 0.000 1.239 245 T CA -0.682 61.383 62.100 -0.059 0.000 1.071 245 T CB 0.601 69.403 68.868 -0.109 0.000 1.089 245 T HN 0.609 nan 8.240 nan 0.000 0.527 246 P HA 0.363 nan 4.420 nan 0.000 0.297 246 P C -0.157 177.122 177.300 -0.036 0.000 1.307 246 P CA -0.647 62.440 63.100 -0.021 0.000 0.773 246 P CB 0.653 32.351 31.700 -0.003 0.000 1.265 247 S N 0.169 115.842 115.700 -0.046 0.000 2.558 247 S HA 0.017 4.487 4.470 -0.000 0.000 0.293 247 S C 0.291 174.866 174.600 -0.042 0.000 1.292 247 S CA -0.363 57.801 58.200 -0.059 0.000 1.063 247 S CB -0.379 62.783 63.200 -0.064 0.000 0.831 247 S HN 0.294 nan 8.310 nan 0.000 0.499 248 Q N 2.374 122.145 119.800 -0.048 0.000 2.257 248 Q HA 0.325 4.665 4.340 -0.000 0.000 0.255 248 Q C -0.113 175.858 176.000 -0.048 0.000 0.920 248 Q CA -0.228 55.551 55.803 -0.041 0.000 0.927 248 Q CB 1.571 30.283 28.738 -0.043 0.000 1.229 248 Q HN 0.770 nan 8.270 nan 0.000 0.433 249 T N 2.354 116.884 114.554 -0.040 0.000 2.870 249 T HA 0.346 4.696 4.350 -0.000 0.000 0.300 249 T C 0.219 174.857 174.700 -0.103 0.000 0.989 249 T CA -0.000 62.064 62.100 -0.060 0.000 1.139 249 T CB 0.308 69.172 68.868 -0.007 0.000 0.920 249 T HN 0.707 nan 8.240 nan 0.000 0.537 250 S N 1.287 116.906 115.700 -0.136 0.000 2.625 250 S HA 0.617 5.087 4.470 -0.000 0.000 0.271 250 S C -1.030 173.459 174.600 -0.184 0.000 1.161 250 S CA -1.004 57.095 58.200 -0.168 0.000 0.820 250 S CB 0.998 64.142 63.200 -0.094 0.000 1.137 250 S HN 0.371 nan 8.310 nan 0.000 0.470 251 V N 2.772 122.558 119.914 -0.214 0.000 2.383 251 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 251 V C 0.083 176.179 176.094 0.003 0.000 1.036 251 V CA -0.685 61.538 62.300 -0.129 0.000 0.889 251 V CB 0.840 32.569 31.823 -0.156 0.000 0.985 251 V HN 0.889 nan 8.190 nan 0.000 0.459 252 N N 4.994 123.699 118.700 0.009 0.000 2.411 252 N HA 0.225 4.965 4.740 -0.000 0.000 0.259 252 N C 0.506 176.068 175.510 0.086 0.000 1.103 252 N CA -0.390 52.687 53.050 0.046 0.000 0.954 252 N CB 0.993 39.491 38.487 0.020 0.000 1.085 252 N HN 0.727 nan 8.380 nan 0.000 0.485 253 I N -0.577 120.072 120.570 0.132 0.000 3.928 253 I HA 0.272 4.442 4.170 -0.000 0.000 0.335 253 I C -0.287 175.911 176.117 0.136 0.000 1.325 253 I CA -0.442 60.954 61.300 0.160 0.000 1.107 253 I CB -0.331 37.806 38.000 0.228 0.000 1.014 253 I HN 0.280 nan 8.210 nan 0.000 0.400 254 N N 2.336 121.094 118.700 0.097 0.000 2.667 254 N HA -0.131 4.609 4.740 -0.000 0.000 0.263 254 N C -1.532 174.015 175.510 0.061 0.000 1.038 254 N CA 0.852 53.941 53.050 0.065 0.000 0.749 254 N CB -0.748 37.771 38.487 0.054 0.000 0.892 254 N HN 0.452 nan 8.380 nan 0.000 0.546 255 P HA -0.170 nan 4.420 nan 0.000 0.222 255 P C 1.078 178.330 177.300 -0.080 0.000 1.147 255 P CA 1.262 64.331 63.100 -0.053 0.000 0.790 255 P CB 0.167 31.762 31.700 -0.175 0.000 0.780 256 D N 0.459 120.835 120.400 -0.041 0.000 2.117 256 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 256 D C 1.907 178.218 176.300 0.017 0.000 0.987 256 D CA 0.972 54.953 54.000 -0.032 0.000 0.829 256 D CB -1.254 39.520 40.800 -0.043 0.000 0.961 256 D HN 0.079 nan 8.370 nan 0.000 0.460 257 V N 1.105 121.037 119.914 0.031 0.000 2.427 257 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 257 V C 2.854 179.012 176.094 0.107 0.000 1.051 257 V CA 0.956 63.306 62.300 0.084 0.000 1.048 257 V CB -0.603 31.258 31.823 0.063 0.000 0.666 257 V HN 0.146 nan 8.190 nan 0.000 0.456 258 L N 0.554 121.815 121.223 0.065 0.000 2.017 258 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 258 L C 2.669 179.566 176.870 0.044 0.000 1.073 258 L CA 1.919 56.795 54.840 0.059 0.000 0.745 258 L CB -1.165 40.932 42.059 0.065 0.000 0.894 258 L HN 0.456 nan 8.230 nan 0.000 0.432 259 G N -0.608 108.204 108.800 0.021 0.000 2.421 259 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 259 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 259 G C 1.482 176.431 174.900 0.081 0.000 1.171 259 G CA 0.551 45.664 45.100 0.021 0.000 0.775 259 G HN 0.252 nan 8.290 nan 0.000 0.543 260 F N 2.310 122.238 119.950 -0.038 0.000 2.126 260 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 260 F C 2.875 178.659 175.800 -0.028 0.000 1.096 260 F CA 2.090 60.072 58.000 -0.030 0.000 1.255 260 F CB -0.569 38.417 39.000 -0.023 0.000 0.997 260 F HN 0.124 nan 8.300 nan 0.000 0.479 261 T N 0.344 114.919 114.554 0.037 0.000 2.737 261 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 261 T C 2.242 176.880 174.700 -0.103 0.000 1.038 261 T CA 1.375 63.436 62.100 -0.065 0.000 1.144 261 T CB -0.867 68.010 68.868 0.015 0.000 0.866 261 T HN 0.337 nan 8.240 nan 0.000 0.434 262 A N 1.424 124.213 122.820 -0.052 0.000 1.933 262 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 262 A C 2.607 180.131 177.584 -0.099 0.000 1.175 262 A CA 1.816 53.822 52.037 -0.053 0.000 0.628 262 A CB -1.340 17.655 19.000 -0.009 0.000 0.814 262 A HN 0.509 nan 8.150 nan 0.000 0.444 263 G N -0.131 108.595 108.800 -0.124 0.000 2.404 263 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 263 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 263 G C 1.490 176.251 174.900 -0.232 0.000 1.174 263 G CA 0.957 45.959 45.100 -0.163 0.000 0.780 263 G HN 0.518 nan 8.290 nan 0.000 0.537 264 N N 0.413 118.926 118.700 -0.312 0.000 2.106 264 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 264 N C 2.407 177.791 175.510 -0.210 0.000 1.029 264 N CA 1.686 54.551 53.050 -0.307 0.000 0.848 264 N CB -0.612 37.616 38.487 -0.432 0.000 1.007 264 N HN 0.217 nan 8.380 nan 0.000 0.423 265 T N 1.859 116.307 114.554 -0.177 0.000 2.788 265 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 265 T C 1.981 176.605 174.700 -0.126 0.000 1.044 265 T CA 0.521 62.542 62.100 -0.131 0.000 1.139 265 T CB -0.069 68.735 68.868 -0.106 0.000 0.867 265 T HN 0.248 nan 8.240 nan 0.000 0.454 266 I N 0.564 121.049 120.570 -0.141 0.000 2.617 266 I HA -0.082 4.088 4.170 -0.000 0.000 0.256 266 I C 1.637 177.638 176.117 -0.194 0.000 1.167 266 I CA 0.783 61.998 61.300 -0.142 0.000 1.469 266 I CB -0.012 37.910 38.000 -0.131 0.000 1.098 266 I HN 0.115 nan 8.210 nan 0.000 0.436 267 I N 0.888 121.309 120.570 -0.249 0.000 2.252 267 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 267 I C 2.036 178.073 176.117 -0.134 0.000 1.102 267 I CA 1.327 62.450 61.300 -0.295 0.000 1.385 267 I CB -1.547 36.284 38.000 -0.281 0.000 1.064 267 I HN 0.239 nan 8.210 nan 0.000 0.414 268 D N 0.904 121.237 120.400 -0.111 0.000 2.123 268 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 268 D C 2.462 178.729 176.300 -0.055 0.000 0.992 268 D CA 0.953 54.911 54.000 -0.069 0.000 0.833 268 D CB -0.250 40.506 40.800 -0.074 0.000 0.954 268 D HN 0.102 nan 8.370 nan 0.000 0.455 269 V N 0.915 120.787 119.914 -0.070 0.000 2.261 269 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 269 V C 1.435 177.509 176.094 -0.034 0.000 1.047 269 V CA 0.826 63.094 62.300 -0.053 0.000 1.015 269 V CB -0.484 31.300 31.823 -0.064 0.000 0.642 269 V HN 0.211 nan 8.190 nan 0.000 0.446 270 L N 1.790 122.988 121.223 -0.041 0.000 2.699 270 L HA 0.320 4.660 4.340 -0.000 0.000 0.283 270 L C 0.845 177.729 176.870 0.023 0.000 1.166 270 L CA 0.548 55.385 54.840 -0.005 0.000 1.043 270 L CB -1.595 40.461 42.059 -0.005 0.000 1.369 270 L HN 0.544 nan 8.230 nan 0.000 0.462 279 E N 2.357 122.394 120.200 -0.271 0.000 2.185 279 E HA 0.552 4.902 4.350 -0.000 0.000 0.261 279 E C -1.255 175.195 176.600 -0.251 0.000 0.879 279 E CA -0.788 55.309 56.400 -0.505 0.000 0.756 279 E CB 1.140 30.594 29.700 -0.409 0.000 1.152 279 E HN 0.433 nan 8.360 nan 0.000 0.416 280 K N 4.111 124.376 120.400 -0.223 0.000 2.293 280 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 280 K C -0.738 175.829 176.600 -0.055 0.000 1.010 280 K CA -0.255 55.971 56.287 -0.101 0.000 0.875 280 K CB 1.281 33.737 32.500 -0.074 0.000 1.106 280 K HN 0.448 nan 8.250 nan 0.000 0.450 281 L N 4.102 125.313 121.223 -0.019 0.000 2.309 281 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 281 L C -0.474 176.416 176.870 0.033 0.000 1.036 281 L CA -1.120 53.731 54.840 0.019 0.000 0.806 281 L CB 0.911 42.987 42.059 0.027 0.000 1.220 281 L HN 0.399 nan 8.230 nan 0.000 0.429 282 I N 1.695 122.298 120.570 0.054 0.000 2.359 282 I HA 0.206 4.376 4.170 -0.000 0.000 0.294 282 I C 0.621 176.778 176.117 0.067 0.000 0.987 282 I CA 0.111 61.448 61.300 0.060 0.000 1.225 282 I CB 1.873 39.918 38.000 0.074 0.000 1.366 282 I HN 0.636 nan 8.210 nan 0.000 0.466 283 S N 3.558 119.292 115.700 0.057 0.000 2.596 283 S HA 0.622 5.092 4.470 -0.000 0.000 0.260 283 S C 0.155 174.796 174.600 0.068 0.000 1.336 283 S CA -0.375 57.859 58.200 0.058 0.000 0.993 283 S CB 0.735 63.962 63.200 0.044 0.000 0.923 283 S HN 0.775 nan 8.310 nan 0.000 0.567 284 T N -1.325 113.270 114.554 0.069 0.000 2.896 284 T HA 0.734 5.084 4.350 -0.000 0.000 0.297 284 T C -1.516 173.210 174.700 0.044 0.000 1.108 284 T CA -0.886 61.258 62.100 0.072 0.000 1.004 284 T CB 1.660 70.592 68.868 0.108 0.000 1.159 284 T HN 0.641 nan 8.240 nan 0.000 0.499 285 Q N 0.629 120.442 119.800 0.023 0.000 2.416 285 Q HA 0.630 4.970 4.340 -0.000 0.000 0.281 285 Q C -0.965 175.002 176.000 -0.055 0.000 1.067 285 Q CA -0.623 55.173 55.803 -0.012 0.000 0.809 285 Q CB 2.358 31.088 28.738 -0.013 0.000 1.418 285 Q HN 0.782 nan 8.270 nan 0.000 0.411 286 I N 1.455 121.961 120.570 -0.107 0.000 2.342 286 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 286 I C -0.630 175.369 176.117 -0.197 0.000 1.010 286 I CA -0.874 60.304 61.300 -0.204 0.000 1.308 286 I CB 0.941 38.732 38.000 -0.349 0.000 1.400 286 I HN 0.247 nan 8.210 nan 0.000 0.488 287 V N 6.356 126.165 119.914 -0.174 0.000 2.311 287 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 287 V C 0.386 176.392 176.094 -0.146 0.000 1.022 287 V CA -0.639 61.584 62.300 -0.128 0.000 0.830 287 V CB 1.236 33.011 31.823 -0.081 0.000 1.012 287 V HN 0.615 nan 8.190 nan 0.000 0.452 288 E N 5.755 125.873 120.200 -0.136 0.000 2.316 288 E HA 0.354 4.704 4.350 -0.000 0.000 0.275 288 E C -0.340 176.241 176.600 -0.031 0.000 1.029 288 E CA -0.054 56.295 56.400 -0.085 0.000 0.871 288 E CB 0.750 30.430 29.700 -0.033 0.000 1.022 288 E HN 0.491 nan 8.360 nan 0.000 0.418 289 R N 2.246 122.741 120.500 -0.008 0.000 3.176 289 R HA 0.297 4.637 4.340 -0.000 0.000 0.247 289 R C 1.390 177.700 176.300 0.016 0.000 1.382 289 R CA -0.712 55.383 56.100 -0.007 0.000 1.040 289 R CB -0.310 29.972 30.300 -0.029 0.000 1.426 289 R HN 0.277 nan 8.270 nan 0.000 0.485 290 V N 1.362 121.278 119.914 0.004 0.000 2.490 290 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 290 V C 2.181 178.291 176.094 0.025 0.000 1.061 290 V CA 2.466 64.774 62.300 0.013 0.000 1.064 290 V CB -0.759 31.065 31.823 0.001 0.000 0.670 290 V HN 0.855 nan 8.190 nan 0.000 0.461 291 S N 0.299 116.011 115.700 0.020 0.000 2.500 291 S HA -0.081 4.389 4.470 -0.000 0.000 0.239 291 S C 0.957 175.589 174.600 0.052 0.000 0.989 291 S CA 0.915 59.130 58.200 0.026 0.000 0.951 291 S CB -0.750 62.453 63.200 0.006 0.000 0.759 291 S HN 0.763 nan 8.310 nan 0.000 0.523 292 T N -2.304 112.301 114.554 0.084 0.000 2.907 292 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 292 T C -0.676 174.099 174.700 0.125 0.000 1.043 292 T CA -0.548 61.635 62.100 0.137 0.000 1.003 292 T CB 2.077 71.080 68.868 0.225 0.000 1.084 292 T HN 0.092 nan 8.240 nan 0.000 0.483 293 T N 0.152 114.773 114.554 0.112 0.000 2.827 293 T HA 0.343 4.693 4.350 -0.000 0.000 0.328 293 T C -1.452 173.236 174.700 -0.020 0.000 1.598 293 T CA -0.876 61.253 62.100 0.049 0.000 1.043 293 T CB 1.652 70.541 68.868 0.036 0.000 1.447 293 T HN 0.966 nan 8.240 nan 0.000 0.491 294 K N 2.917 123.286 120.400 -0.052 0.000 2.524 294 K HA 0.261 4.581 4.320 -0.000 0.000 0.279 294 K C -0.551 175.969 176.600 -0.133 0.000 0.993 294 K CA 0.115 56.336 56.287 -0.110 0.000 1.030 294 K CB 0.159 32.614 32.500 -0.073 0.000 0.891 294 K HN 0.555 nan 8.250 nan 0.000 0.488 295 I N 1.947 122.385 120.570 -0.220 0.000 2.689 295 I HA 0.367 4.537 4.170 -0.000 0.000 0.299 295 I C -0.262 175.751 176.117 -0.173 0.000 1.059 295 I CA -0.189 60.988 61.300 -0.205 0.000 1.055 295 I CB 1.945 39.753 38.000 -0.319 0.000 1.243 295 I HN 0.839 nan 8.210 nan 0.000 0.425 296 E N 0.000 120.131 120.200 -0.115 0.000 2.725 296 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 296 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 296 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440