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 3kqt_1_B DATA FIRST_RESID 14 DATA SEQUENCE PDSAPGQAAV ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ DATA SEQUENCE TFATGEVSGR TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW DATA SEQUENCE LQEEPGAFNW SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ DATA SEQUENCE PLGAGSPAPL PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL DATA SEQUENCE IGALEESWYL AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ DATA SEQUENCE TGVDDVKGVF FAWAQKVG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.306 177.300 0.009 0.000 1.155 14 P CA 0.000 63.106 63.100 0.010 0.000 0.800 14 P CB 0.000 31.706 31.700 0.009 0.000 0.726 15 D N -0.337 120.066 120.400 0.006 0.000 2.225 15 D HA 0.405 5.045 4.640 -0.001 0.000 0.248 15 D C 0.634 176.932 176.300 -0.004 0.000 1.096 15 D CA 0.129 54.131 54.000 0.003 0.000 0.863 15 D CB 1.382 42.184 40.800 0.003 0.000 1.156 15 D HN 0.382 nan 8.370 nan 0.000 0.450 16 S N 2.170 117.865 115.700 -0.009 0.000 2.497 16 S HA 0.118 4.588 4.470 -0.001 0.000 0.221 16 S C 1.929 176.498 174.600 -0.051 0.000 1.037 16 S CA 0.389 58.569 58.200 -0.034 0.000 0.920 16 S CB 0.113 63.294 63.200 -0.032 0.000 0.800 16 S HN 0.412 nan 8.310 nan 0.000 0.505 17 A N 3.454 126.258 122.820 -0.026 0.000 1.892 17 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 17 A C 0.075 177.647 177.584 -0.021 0.000 1.188 17 A CA 1.913 53.938 52.037 -0.020 0.000 0.631 17 A CB -1.946 17.053 19.000 -0.001 0.000 0.822 17 A HN 0.527 nan 8.150 nan 0.000 0.447 18 P HA -0.078 nan 4.420 nan 0.000 0.214 18 P C 1.832 179.124 177.300 -0.013 0.000 1.162 18 P CA 1.704 64.800 63.100 -0.007 0.000 0.879 18 P CB -0.484 31.214 31.700 -0.002 0.000 0.786 19 G N -0.078 108.706 108.800 -0.026 0.000 2.446 19 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.217 19 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.217 19 G C 1.551 176.420 174.900 -0.052 0.000 1.168 19 G CA 0.788 45.870 45.100 -0.030 0.000 0.771 19 G HN 0.322 nan 8.290 nan 0.000 0.551 20 Q N 0.118 119.850 119.800 -0.112 0.000 2.170 20 Q HA 0.040 4.379 4.340 -0.001 0.000 0.203 20 Q C 2.961 178.943 176.000 -0.031 0.000 0.976 20 Q CA 1.106 56.819 55.803 -0.150 0.000 0.858 20 Q CB -0.225 28.372 28.738 -0.235 0.000 0.907 20 Q HN 0.505 nan 8.270 nan 0.000 0.433 21 A N 0.974 123.791 122.820 -0.006 0.000 1.930 21 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 21 A C 2.279 179.889 177.584 0.042 0.000 1.175 21 A CA 1.368 53.424 52.037 0.031 0.000 0.627 21 A CB -0.646 18.370 19.000 0.027 0.000 0.815 21 A HN 0.383 nan 8.150 nan 0.000 0.443 22 A N -0.399 122.439 122.820 0.029 0.000 1.902 22 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 22 A C 2.228 179.847 177.584 0.058 0.000 1.181 22 A CA 1.791 53.850 52.037 0.036 0.000 0.623 22 A CB -0.947 18.068 19.000 0.025 0.000 0.818 22 A HN 0.362 nan 8.150 nan 0.000 0.443 23 V N -0.037 119.918 119.914 0.068 0.000 2.261 23 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 23 V C 3.092 179.289 176.094 0.171 0.000 1.047 23 V CA 2.072 64.453 62.300 0.135 0.000 1.015 23 V CB -1.396 30.507 31.823 0.133 0.000 0.642 23 V HN 0.623 nan 8.190 nan 0.000 0.446 24 A N -0.554 122.310 122.820 0.073 0.000 1.917 24 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 24 A C 2.574 180.287 177.584 0.215 0.000 1.182 24 A CA 2.591 54.701 52.037 0.120 0.000 0.633 24 A CB -0.921 18.184 19.000 0.175 0.000 0.819 24 A HN 0.511 nan 8.150 nan 0.000 0.448 25 S N -0.525 115.261 115.700 0.144 0.000 2.348 25 S HA -0.055 4.415 4.470 -0.001 0.000 0.221 25 S C 2.234 176.898 174.600 0.106 0.000 1.033 25 S CA 1.728 59.998 58.200 0.117 0.000 1.010 25 S CB -0.591 62.652 63.200 0.072 0.000 0.891 25 S HN 0.926 nan 8.310 nan 0.000 0.442 26 A N -0.143 122.719 122.820 0.071 0.000 1.908 26 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 26 A C 1.935 179.512 177.584 -0.012 0.000 1.181 26 A CA 1.728 53.758 52.037 -0.011 0.000 0.627 26 A CB -1.179 17.767 19.000 -0.090 0.000 0.818 26 A HN 0.736 nan 8.150 nan 0.000 0.445 27 Y N -0.203 120.153 120.300 0.092 0.000 2.571 27 Y HA -0.101 4.448 4.550 -0.001 0.000 0.294 27 Y C 2.325 178.343 175.900 0.197 0.000 1.141 27 Y CA 1.036 59.223 58.100 0.145 0.000 1.308 27 Y CB 0.174 38.677 38.460 0.072 0.000 1.002 27 Y HN 0.299 nan 8.280 nan 0.000 0.551 28 Q N -0.140 119.824 119.800 0.273 0.000 2.437 28 Q HA -0.077 4.263 4.340 -0.001 0.000 0.210 28 Q C 1.447 177.550 176.000 0.172 0.000 0.972 28 Q CA 1.058 56.988 55.803 0.213 0.000 0.903 28 Q CB -0.052 28.779 28.738 0.155 0.000 0.967 28 Q HN 0.457 nan 8.270 nan 0.000 0.486 29 R N -1.308 119.284 120.500 0.153 0.000 2.397 29 R HA 0.161 4.501 4.340 -0.001 0.000 0.241 29 R C -0.099 176.276 176.300 0.126 0.000 0.914 29 R CA -0.403 55.759 56.100 0.102 0.000 1.071 29 R CB 0.319 30.640 30.300 0.036 0.000 1.116 29 R HN 0.017 nan 8.270 nan 0.000 0.524 30 F N 2.656 122.635 119.950 0.048 0.000 2.590 30 F HA -0.048 4.478 4.527 -0.001 0.000 0.389 30 F C -0.035 175.825 175.800 0.100 0.000 1.049 30 F CA 0.513 58.556 58.000 0.072 0.000 1.199 30 F CB 0.412 39.535 39.000 0.205 0.000 1.058 30 F HN -0.030 nan 8.300 nan 0.000 0.556 31 E N 8.574 128.587 120.200 -0.312 0.000 2.101 31 E HA 0.159 4.509 4.350 -0.001 0.000 0.260 31 E C -1.919 174.547 176.600 -0.223 0.000 0.897 31 E CA -1.767 54.548 56.400 -0.142 0.000 0.744 31 E CB 1.262 30.914 29.700 -0.081 0.000 1.140 31 E HN 0.461 nan 8.360 nan 0.000 0.419 32 P HA -0.213 nan 4.420 nan 0.000 0.216 32 P C 1.248 178.621 177.300 0.122 0.000 1.153 32 P CA 1.033 64.242 63.100 0.181 0.000 0.858 32 P CB 0.315 32.182 31.700 0.278 0.000 0.789 33 R N -0.587 119.961 120.500 0.081 0.000 2.081 33 R HA 0.004 4.344 4.340 -0.001 0.000 0.235 33 R C 2.221 178.539 176.300 0.029 0.000 1.131 33 R CA 1.685 57.826 56.100 0.068 0.000 0.960 33 R CB -1.618 28.728 30.300 0.077 0.000 0.856 33 R HN 0.167 nan 8.270 nan 0.000 0.436 34 A N 0.031 122.850 122.820 -0.003 0.000 1.930 34 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 34 A C 2.079 179.647 177.584 -0.027 0.000 1.175 34 A CA 1.137 53.160 52.037 -0.024 0.000 0.627 34 A CB -0.714 18.259 19.000 -0.046 0.000 0.815 34 A HN 0.394 nan 8.150 nan 0.000 0.443 35 Y N 0.583 120.781 120.300 -0.170 0.000 2.145 35 Y HA -0.180 4.370 4.550 -0.001 0.000 0.286 35 Y C 1.954 177.836 175.900 -0.029 0.000 1.145 35 Y CA 1.908 59.943 58.100 -0.110 0.000 1.148 35 Y CB -0.354 38.014 38.460 -0.153 0.000 0.981 35 Y HN 0.218 nan 8.280 nan 0.000 0.507 36 L N 0.126 121.327 121.223 -0.036 0.000 2.042 36 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 36 L C 2.752 179.486 176.870 -0.226 0.000 1.076 36 L CA 2.047 56.748 54.840 -0.233 0.000 0.749 36 L CB -0.606 41.136 42.059 -0.528 0.000 0.893 36 L HN 0.195 nan 8.230 nan 0.000 0.432 37 R N 0.152 120.588 120.500 -0.107 0.000 2.092 37 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 37 R C 2.008 178.233 176.300 -0.125 0.000 1.119 37 R CA 1.532 57.606 56.100 -0.042 0.000 0.970 37 R CB -0.171 30.131 30.300 0.004 0.000 0.864 37 R HN 0.321 nan 8.270 nan 0.000 0.440 38 N N 0.573 119.160 118.700 -0.188 0.000 2.223 38 N HA -0.112 4.628 4.740 -0.001 0.000 0.185 38 N C 0.650 175.934 175.510 -0.377 0.000 1.016 38 N CA 1.304 54.218 53.050 -0.227 0.000 0.863 38 N CB -0.090 38.286 38.487 -0.185 0.000 0.983 38 N HN 0.439 nan 8.380 nan 0.000 0.429 39 N N -1.473 116.869 118.700 -0.597 0.000 2.297 39 N HA 0.084 4.823 4.740 -0.001 0.000 0.208 39 N C 0.173 175.029 175.510 -1.089 0.000 1.176 39 N CA 0.205 52.667 53.050 -0.980 0.000 0.882 39 N CB 0.501 38.078 38.487 -1.518 0.000 1.134 39 N HN 0.280 nan 8.380 nan 0.000 0.489 40 Y N 0.527 120.677 120.300 -0.250 0.000 2.527 40 Y HA 0.525 5.075 4.550 -0.001 0.000 0.247 40 Y C 0.652 176.612 175.900 0.099 0.000 1.138 40 Y CA -0.567 57.471 58.100 -0.103 0.000 1.228 40 Y CB 0.838 39.098 38.460 -0.334 0.000 1.252 40 Y HN -0.082 nan 8.280 nan 0.000 0.531 41 A N 0.611 123.492 122.820 0.101 0.000 2.299 41 A HA 0.700 5.020 4.320 -0.001 0.000 0.332 41 A C -2.679 174.909 177.584 0.006 0.000 1.131 41 A CA -2.045 50.050 52.037 0.097 0.000 0.844 41 A CB 0.431 19.481 19.000 0.083 0.000 1.251 41 A HN -0.129 nan 8.150 nan 0.000 0.486 42 P HA 0.078 nan 4.420 nan 0.000 0.266 42 P C -1.728 175.549 177.300 -0.038 0.000 1.193 42 P CA -0.488 62.596 63.100 -0.026 0.000 0.770 42 P CB 0.212 31.899 31.700 -0.022 0.000 0.836 43 P HA 0.079 nan 4.420 nan 0.000 0.226 43 P C 1.190 178.452 177.300 -0.064 0.000 1.161 43 P CA 1.034 64.119 63.100 -0.025 0.000 0.804 43 P CB 0.336 32.045 31.700 0.016 0.000 0.829 44 R N 0.003 120.433 120.500 -0.117 0.000 2.120 44 R HA -0.010 4.330 4.340 -0.001 0.000 0.234 44 R C 2.222 178.465 176.300 -0.095 0.000 1.123 44 R CA 1.506 57.513 56.100 -0.155 0.000 0.975 44 R CB -0.903 29.244 30.300 -0.254 0.000 0.866 44 R HN 0.218 nan 8.270 nan 0.000 0.446 45 G N 0.358 109.135 108.800 -0.039 0.000 3.181 45 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.219 45 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.219 45 G C -0.567 174.287 174.900 -0.078 0.000 1.182 45 G CA -0.329 44.808 45.100 0.062 0.000 0.791 45 G HN 0.135 nan 8.290 nan 0.000 0.537 46 D N 0.413 120.755 120.400 -0.097 0.000 2.339 46 D HA 0.238 4.877 4.640 -0.001 0.000 0.241 46 D C 1.255 177.443 176.300 -0.185 0.000 1.183 46 D CA -0.400 53.532 54.000 -0.114 0.000 0.859 46 D CB 0.773 41.542 40.800 -0.052 0.000 1.067 46 D HN 0.012 nan 8.370 nan 0.000 0.484 47 L N 3.074 124.134 121.223 -0.271 0.000 2.592 47 L HA 0.108 4.447 4.340 -0.001 0.000 0.227 47 L C 1.801 178.519 176.870 -0.253 0.000 1.127 47 L CA -0.257 54.334 54.840 -0.415 0.000 0.884 47 L CB 0.040 41.726 42.059 -0.621 0.000 1.065 47 L HN 0.544 nan 8.230 nan 0.000 0.457 48 C N -0.511 118.720 119.300 -0.115 0.000 2.476 48 C HA -0.055 4.405 4.460 -0.001 0.000 0.278 48 C C 1.555 176.543 174.990 -0.005 0.000 1.274 48 C CA 0.054 59.054 59.018 -0.031 0.000 1.713 48 C CB -0.779 26.947 27.740 -0.022 0.000 2.039 48 C HN 0.496 nan 8.230 nan 0.000 0.484 49 N N 1.452 120.145 118.700 -0.012 0.000 2.431 49 N HA 0.075 4.815 4.740 -0.001 0.000 0.265 49 N C -1.873 173.658 175.510 0.035 0.000 1.184 49 N CA -1.137 51.926 53.050 0.021 0.000 0.943 49 N CB 1.171 39.682 38.487 0.041 0.000 1.080 49 N HN 0.203 nan 8.380 nan 0.000 0.477 50 P HA 0.007 nan 4.420 nan 0.000 0.230 50 P C 0.250 177.625 177.300 0.125 0.000 1.158 50 P CA 0.842 64.001 63.100 0.099 0.000 0.769 50 P CB 0.367 32.127 31.700 0.101 0.000 0.807 51 N N -0.746 118.030 118.700 0.128 0.000 2.336 51 N HA 0.054 4.793 4.740 -0.001 0.000 0.189 51 N C 1.176 176.834 175.510 0.247 0.000 1.113 51 N CA 0.304 53.466 53.050 0.188 0.000 0.858 51 N CB 0.027 38.602 38.487 0.147 0.000 0.970 51 N HN 0.118 nan 8.380 nan 0.000 0.471 52 G N 0.095 108.982 108.800 0.146 0.000 2.599 52 G HA2 0.193 4.152 3.960 -0.001 0.000 0.264 52 G HA3 0.193 4.152 3.960 -0.001 0.000 0.264 52 G C 1.083 175.923 174.900 -0.099 0.000 1.200 52 G CA -0.495 44.657 45.100 0.087 0.000 0.896 52 G HN 0.028 nan 8.290 nan 0.000 0.536 53 V N 1.655 121.410 119.914 -0.265 0.000 2.548 53 V HA 0.000 4.120 4.120 -0.001 0.000 0.249 53 V C 2.586 178.557 176.094 -0.205 0.000 1.055 53 V CA 2.814 64.747 62.300 -0.611 0.000 1.065 53 V CB -0.794 30.758 31.823 -0.451 0.000 0.681 53 V HN 0.847 nan 8.190 nan 0.000 0.462 54 G N 0.373 109.096 108.800 -0.129 0.000 2.511 54 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 54 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 54 G C -0.159 174.695 174.900 -0.076 0.000 1.218 54 G CA 1.205 46.261 45.100 -0.074 0.000 0.788 54 G HN 0.520 nan 8.290 nan 0.000 0.560 55 P HA -0.156 nan 4.420 nan 0.000 0.216 55 P C 1.318 178.660 177.300 0.070 0.000 1.150 55 P CA 1.236 64.291 63.100 -0.075 0.000 0.843 55 P CB -0.114 31.556 31.700 -0.051 0.000 0.787 56 W N 1.278 122.489 121.300 -0.149 0.000 2.333 56 W HA -0.170 4.490 4.660 -0.000 0.000 0.316 56 W C 2.142 178.583 176.519 -0.129 0.000 1.215 56 W CA 1.774 59.029 57.345 -0.150 0.000 1.278 56 W CB -0.561 28.704 29.460 -0.326 0.000 1.154 56 W HN -0.202 nan 8.180 nan 0.000 0.486 57 K N -0.061 120.414 120.400 0.124 0.000 2.009 57 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 57 K C 2.049 178.582 176.600 -0.111 0.000 1.049 57 K CA 2.174 58.456 56.287 -0.009 0.000 0.929 57 K CB -0.865 31.794 32.500 0.266 0.000 0.714 57 K HN 0.265 nan 8.250 nan 0.000 0.440 58 L N 0.274 121.521 121.223 0.039 0.000 2.042 58 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 58 L C 2.679 179.520 176.870 -0.049 0.000 1.076 58 L CA 1.227 56.115 54.840 0.081 0.000 0.749 58 L CB -0.373 41.811 42.059 0.208 0.000 0.893 58 L HN 0.195 nan 8.230 nan 0.000 0.432 59 R N -0.713 119.714 120.500 -0.121 0.000 2.073 59 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 59 R C 2.507 178.578 176.300 -0.383 0.000 1.134 59 R CA 1.930 57.915 56.100 -0.192 0.000 0.952 59 R CB -0.445 29.754 30.300 -0.168 0.000 0.850 59 R HN 0.387 nan 8.270 nan 0.000 0.433 60 C N 0.311 119.197 119.300 -0.691 0.000 2.398 60 C HA -0.119 4.341 4.460 -0.001 0.000 0.276 60 C C 2.517 176.952 174.990 -0.925 0.000 1.222 60 C CA 0.714 59.069 59.018 -1.105 0.000 1.746 60 C CB -0.923 25.685 27.740 -1.886 0.000 2.039 60 C HN 0.481 nan 8.230 nan 0.000 0.470 61 L N 0.771 121.659 121.223 -0.559 0.000 2.027 61 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 61 L C 2.892 179.725 176.870 -0.061 0.000 1.074 61 L CA 1.534 56.243 54.840 -0.219 0.000 0.745 61 L CB -0.852 41.230 42.059 0.038 0.000 0.898 61 L HN 0.327 nan 8.230 nan 0.000 0.433 62 A N -0.188 122.612 122.820 -0.034 0.000 1.851 62 A HA -0.297 4.023 4.320 -0.001 0.000 0.216 62 A C 2.214 179.774 177.584 -0.040 0.000 1.195 62 A CA 1.929 53.985 52.037 0.031 0.000 0.622 62 A CB -0.722 18.280 19.000 0.002 0.000 0.831 62 A HN 0.480 nan 8.150 nan 0.000 0.444 63 Q N -1.034 118.684 119.800 -0.137 0.000 2.152 63 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 63 Q C 2.215 178.091 176.000 -0.206 0.000 0.985 63 Q CA 1.999 57.717 55.803 -0.142 0.000 0.863 63 Q CB -0.484 28.158 28.738 -0.160 0.000 0.904 63 Q HN 0.720 nan 8.270 nan 0.000 0.422 64 T N 0.443 114.786 114.554 -0.351 0.000 2.737 64 T HA -0.113 4.236 4.350 -0.001 0.000 0.265 64 T C 1.407 175.693 174.700 -0.689 0.000 1.038 64 T CA 1.149 62.880 62.100 -0.615 0.000 1.144 64 T CB -0.345 68.062 68.868 -0.768 0.000 0.866 64 T HN 0.219 nan 8.240 nan 0.000 0.434 65 F N 1.462 121.163 119.950 -0.414 0.000 2.234 65 F HA 0.072 4.599 4.527 -0.001 0.000 0.299 65 F C 2.618 178.220 175.800 -0.331 0.000 1.087 65 F CA 0.507 58.197 58.000 -0.516 0.000 1.340 65 F CB -0.356 38.279 39.000 -0.608 0.000 1.031 65 F HN 0.119 nan 8.300 nan 0.000 0.500 66 A N -0.017 122.792 122.820 -0.020 0.000 2.125 66 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 66 A C 2.198 179.781 177.584 -0.002 0.000 1.156 66 A CA 1.816 53.868 52.037 0.025 0.000 0.671 66 A CB -1.326 17.683 19.000 0.016 0.000 0.794 66 A HN 0.426 nan 8.150 nan 0.000 0.459 67 T N -3.928 110.587 114.554 -0.065 0.000 2.962 67 T HA 0.243 4.593 4.350 -0.001 0.000 0.270 67 T C 1.692 176.395 174.700 0.006 0.000 1.088 67 T CA 1.314 63.405 62.100 -0.015 0.000 1.127 67 T CB -0.523 68.346 68.868 0.002 0.000 0.883 67 T HN 1.660 nan 8.240 nan 0.000 0.493 68 G N 1.175 109.965 108.800 -0.017 0.000 2.189 68 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.267 68 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.267 68 G C 0.730 175.628 174.900 -0.003 0.000 0.975 68 G CA 0.569 45.682 45.100 0.022 0.000 0.644 68 G HN 0.599 nan 8.290 nan 0.000 0.537 69 E N -0.691 119.491 120.200 -0.030 0.000 2.285 69 E HA 0.135 4.485 4.350 -0.001 0.000 0.194 69 E C 0.660 177.163 176.600 -0.160 0.000 0.997 69 E CA 0.760 57.170 56.400 0.017 0.000 0.845 69 E CB 0.270 30.102 29.700 0.221 0.000 0.782 69 E HN 0.383 nan 8.360 nan 0.000 0.491 70 V N 1.473 121.208 119.914 -0.299 0.000 2.259 70 V HA 0.225 4.345 4.120 -0.001 0.000 0.267 70 V C -0.162 175.927 176.094 -0.009 0.000 1.051 70 V CA -0.202 61.911 62.300 -0.311 0.000 0.830 70 V CB 0.956 32.470 31.823 -0.515 0.000 1.080 70 V HN -0.027 nan 8.190 nan 0.000 0.467 71 S N 1.897 117.598 115.700 0.002 0.000 2.705 71 S HA 1.002 5.471 4.470 -0.001 0.000 0.280 71 S C 0.066 174.585 174.600 -0.135 0.000 1.174 71 S CA 0.025 58.071 58.200 -0.258 0.000 0.823 71 S CB 2.308 65.408 63.200 -0.166 0.000 1.162 71 S HN 1.155 nan 8.310 nan 0.000 0.487 72 G N 0.397 109.000 108.800 -0.329 0.000 2.352 72 G HA2 0.224 4.183 3.960 -0.001 0.000 0.283 72 G HA3 0.224 4.183 3.960 -0.001 0.000 0.283 72 G C -0.362 174.516 174.900 -0.037 0.000 1.308 72 G CA -0.232 44.863 45.100 -0.008 0.000 0.892 72 G HN 0.601 nan 8.290 nan 0.000 0.504 73 R N -0.861 119.732 120.500 0.155 0.000 2.123 73 R HA 0.303 4.643 4.340 -0.001 0.000 0.209 73 R C 1.086 177.561 176.300 0.292 0.000 1.078 73 R CA 1.630 57.819 56.100 0.149 0.000 1.028 73 R CB 0.107 30.462 30.300 0.092 0.000 0.939 73 R HN 0.824 nan 8.270 nan 0.000 0.463 74 T N -0.595 114.157 114.554 0.330 0.000 2.841 74 T HA 0.533 4.883 4.350 -0.001 0.000 0.283 74 T C -0.918 173.829 174.700 0.079 0.000 1.000 74 T CA -0.877 61.348 62.100 0.209 0.000 0.977 74 T CB 1.914 70.842 68.868 0.101 0.000 0.979 74 T HN 0.022 nan 8.240 nan 0.000 0.446 75 L N 3.160 124.322 121.223 -0.101 0.000 2.381 75 L HA 0.793 5.132 4.340 -0.001 0.000 0.268 75 L C -1.601 175.158 176.870 -0.186 0.000 0.997 75 L CA -1.179 53.445 54.840 -0.360 0.000 0.818 75 L CB 1.705 43.323 42.059 -0.736 0.000 1.310 75 L HN 0.851 nan 8.230 nan 0.000 0.416 76 I N 3.538 124.007 120.570 -0.168 0.000 2.418 76 I HA 0.327 4.496 4.170 -0.001 0.000 0.287 76 I C -1.081 174.960 176.117 -0.127 0.000 1.008 76 I CA -0.626 60.605 61.300 -0.114 0.000 1.104 76 I CB 1.812 39.768 38.000 -0.074 0.000 1.264 76 I HN 0.571 nan 8.210 nan 0.000 0.438 77 D N 7.386 127.710 120.400 -0.126 0.000 2.249 77 D HA 0.324 4.963 4.640 -0.001 0.000 0.246 77 D C -0.619 175.612 176.300 -0.115 0.000 1.114 77 D CA -0.195 53.723 54.000 -0.136 0.000 0.854 77 D CB 1.046 41.749 40.800 -0.161 0.000 1.132 77 D HN 0.153 nan 8.370 nan 0.000 0.461 78 I N 3.527 124.030 120.570 -0.111 0.000 2.312 78 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 78 I C 1.258 177.314 176.117 -0.102 0.000 1.008 78 I CA -0.402 60.839 61.300 -0.098 0.000 1.226 78 I CB 0.493 38.437 38.000 -0.094 0.000 1.371 78 I HN 0.776 nan 8.210 nan 0.000 0.468 79 G N 4.644 113.384 108.800 -0.100 0.000 2.298 79 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.287 79 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.287 79 G C 0.892 175.732 174.900 -0.100 0.000 1.075 79 G CA 0.464 45.500 45.100 -0.107 0.000 0.960 79 G HN 0.621 nan 8.290 nan 0.000 0.502 80 S N -0.336 115.298 115.700 -0.110 0.000 2.400 80 S HA 0.216 4.686 4.470 -0.001 0.000 0.232 80 S C 2.519 177.064 174.600 -0.091 0.000 1.025 80 S CA 1.426 59.547 58.200 -0.131 0.000 0.993 80 S CB -0.411 62.702 63.200 -0.145 0.000 0.808 80 S HN 2.440 nan 8.310 nan 0.000 0.478 81 G N 2.148 110.898 108.800 -0.084 0.000 2.566 81 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.280 81 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.280 81 G C -2.323 172.589 174.900 0.020 0.000 1.225 81 G CA 0.172 45.236 45.100 -0.059 0.000 0.966 81 G HN 0.375 nan 8.290 nan 0.000 0.560 82 P HA 0.233 nan 4.420 nan 0.000 0.259 82 P C 0.372 177.757 177.300 0.142 0.000 1.530 82 P CA 1.255 64.453 63.100 0.164 0.000 1.022 82 P CB 0.064 31.920 31.700 0.261 0.000 1.514 83 T N -2.986 111.551 114.554 -0.029 0.000 2.912 83 T HA 0.481 4.831 4.350 -0.001 0.000 0.288 83 T C 0.662 174.887 174.700 -0.791 0.000 1.030 83 T CA -0.553 61.343 62.100 -0.339 0.000 1.020 83 T CB 2.041 70.733 68.868 -0.294 0.000 1.056 83 T HN -0.153 nan 8.240 nan 0.000 0.480 84 V N -0.315 118.704 119.914 -1.492 0.000 3.426 84 V HA 0.216 4.335 4.120 -0.001 0.000 0.279 84 V C 1.744 177.178 176.094 -1.100 0.000 1.544 84 V CA 0.434 61.987 62.300 -1.244 0.000 1.017 84 V CB -1.584 29.341 31.823 -1.496 0.000 0.821 84 V HN 0.945 nan 8.190 nan 0.000 0.432 85 Y N 2.955 122.513 120.300 -1.237 0.000 2.193 85 Y HA -0.229 4.320 4.550 -0.001 0.000 0.285 85 Y C 2.376 178.093 175.900 -0.305 0.000 1.166 85 Y CA 2.112 59.826 58.100 -0.644 0.000 1.181 85 Y CB -0.932 37.169 38.460 -0.597 0.000 0.976 85 Y HN 0.464 nan 8.280 nan 0.000 0.520 86 Q N 1.099 120.157 119.800 -1.237 0.000 2.437 86 Q HA -0.061 4.278 4.340 -0.001 0.000 0.210 86 Q C 1.315 177.111 176.000 -0.340 0.000 0.972 86 Q CA 1.404 56.756 55.803 -0.753 0.000 0.903 86 Q CB -0.390 27.839 28.738 -0.850 0.000 0.967 86 Q HN 0.732 nan 8.270 nan 0.000 0.486 87 L N 0.043 121.056 121.223 -0.350 0.000 2.766 87 L HA 0.194 4.534 4.340 -0.001 0.000 0.242 87 L C 1.896 178.676 176.870 -0.150 0.000 1.136 87 L CA -0.181 54.527 54.840 -0.221 0.000 0.933 87 L CB 0.120 42.033 42.059 -0.244 0.000 1.241 87 L HN 0.065 nan 8.230 nan 0.000 0.522 88 L N -0.579 120.575 121.223 -0.115 0.000 2.012 88 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 88 L C 2.451 179.306 176.870 -0.024 0.000 1.073 88 L CA 1.424 56.248 54.840 -0.026 0.000 0.748 88 L CB -0.324 41.770 42.059 0.058 0.000 0.891 88 L HN 0.205 nan 8.230 nan 0.000 0.431 89 S N -0.708 114.972 115.700 -0.033 0.000 2.446 89 S HA 0.044 4.513 4.470 -0.001 0.000 0.225 89 S C 2.098 176.424 174.600 -0.457 0.000 1.016 89 S CA 0.725 58.873 58.200 -0.085 0.000 0.943 89 S CB 0.034 63.290 63.200 0.093 0.000 0.786 89 S HN 0.443 nan 8.310 nan 0.000 0.508 90 A N 1.164 123.623 122.820 -0.603 0.000 1.969 90 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 90 A C 2.425 179.856 177.584 -0.254 0.000 1.169 90 A CA 1.547 53.044 52.037 -0.900 0.000 0.635 90 A CB -1.314 17.493 19.000 -0.321 0.000 0.810 90 A HN 0.797 nan 8.150 nan 0.000 0.445 91 C N -0.937 118.284 119.300 -0.132 0.000 2.437 91 C HA 0.040 4.500 4.460 -0.001 0.000 0.283 91 C C 2.497 177.457 174.990 -0.050 0.000 1.424 91 C CA 0.751 59.751 59.018 -0.030 0.000 1.782 91 C CB -1.652 26.080 27.740 -0.013 0.000 1.833 91 C HN 0.462 nan 8.230 nan 0.000 0.532 92 S N 0.090 115.717 115.700 -0.122 0.000 2.481 92 S HA -0.063 4.407 4.470 -0.001 0.000 0.231 92 S C 1.335 175.657 174.600 -0.463 0.000 0.996 92 S CA 0.942 58.966 58.200 -0.293 0.000 0.942 92 S CB -0.588 62.358 63.200 -0.423 0.000 0.768 92 S HN 0.848 nan 8.310 nan 0.000 0.520 93 H N -1.108 117.829 119.070 -0.221 0.000 2.827 93 H HA 0.343 4.899 4.556 -0.001 0.000 0.269 93 H C -0.841 174.084 175.328 -0.671 0.000 1.031 93 H CA 0.023 55.837 56.048 -0.390 0.000 1.202 93 H CB 0.478 29.995 29.762 -0.409 0.000 1.511 93 H HN 0.328 nan 8.280 nan 0.000 0.517 94 F N 1.155 121.103 119.950 -0.004 0.000 2.562 94 F HA 0.227 4.754 4.527 -0.000 0.000 0.319 94 F C 1.063 176.852 175.800 -0.019 0.000 1.154 94 F CA -0.780 57.222 58.000 0.002 0.000 0.931 94 F CB 1.902 40.907 39.000 0.010 0.000 1.198 94 F HN -0.115 nan 8.300 nan 0.000 0.444 95 E N 0.347 120.616 120.200 0.115 0.000 2.208 95 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 95 E C -0.082 176.565 176.600 0.079 0.000 0.988 95 E CA 0.763 57.200 56.400 0.062 0.000 0.828 95 E CB 0.371 30.088 29.700 0.029 0.000 0.763 95 E HN 0.370 nan 8.360 nan 0.000 0.478 96 D N 0.727 121.196 120.400 0.116 0.000 2.471 96 D HA 0.286 4.926 4.640 -0.001 0.000 0.245 96 D C -1.082 175.258 176.300 0.067 0.000 1.116 96 D CA -0.400 53.647 54.000 0.078 0.000 0.853 96 D CB 0.733 41.573 40.800 0.065 0.000 1.123 96 D HN -0.067 nan 8.370 nan 0.000 0.540 97 I N 2.460 123.051 120.570 0.034 0.000 2.378 97 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 97 I C 0.161 176.266 176.117 -0.020 0.000 0.992 97 I CA -0.539 60.756 61.300 -0.009 0.000 1.154 97 I CB 2.181 40.172 38.000 -0.015 0.000 1.315 97 I HN 0.121 nan 8.210 nan 0.000 0.448 98 T N 7.342 121.871 114.554 -0.042 0.000 2.758 98 T HA 0.531 4.881 4.350 -0.001 0.000 0.285 98 T C -0.036 174.628 174.700 -0.060 0.000 0.981 98 T CA -0.494 61.583 62.100 -0.040 0.000 0.965 98 T CB 0.807 69.653 68.868 -0.037 0.000 0.927 98 T HN 0.372 nan 8.240 nan 0.000 0.448 99 M N 2.880 122.449 119.600 -0.052 0.000 2.444 99 M HA 0.577 5.056 4.480 -0.001 0.000 0.319 99 M C 0.357 176.622 176.300 -0.058 0.000 1.183 99 M CA -0.725 54.533 55.300 -0.069 0.000 1.032 99 M CB 1.774 34.334 32.600 -0.066 0.000 1.569 99 M HN 0.699 nan 8.290 nan 0.000 0.468 100 T N -1.598 112.915 114.554 -0.069 0.000 2.894 100 T HA 0.724 5.074 4.350 -0.001 0.000 0.309 100 T C -1.609 173.052 174.700 -0.066 0.000 1.208 100 T CA -0.862 61.202 62.100 -0.060 0.000 1.016 100 T CB 2.502 71.335 68.868 -0.059 0.000 1.192 100 T HN 0.726 nan 8.240 nan 0.000 0.491 101 D N -0.374 119.992 120.400 -0.058 0.000 2.663 101 D HA 0.409 5.049 4.640 -0.001 0.000 0.233 101 D C -0.015 176.261 176.300 -0.040 0.000 1.240 101 D CA -0.706 53.258 54.000 -0.061 0.000 0.774 101 D CB 1.512 42.265 40.800 -0.079 0.000 1.443 101 D HN 0.403 nan 8.370 nan 0.000 0.441 102 F N 1.821 121.654 119.950 -0.194 0.000 2.134 102 F HA 0.232 4.758 4.527 -0.001 0.000 0.299 102 F C 0.221 175.939 175.800 -0.137 0.000 1.097 102 F CA 1.066 58.958 58.000 -0.180 0.000 1.264 102 F CB 0.157 38.997 39.000 -0.268 0.000 1.001 102 F HN 0.287 nan 8.300 nan 0.000 0.479 103 L N 1.232 122.407 121.223 -0.080 0.000 2.265 103 L HA 0.142 4.481 4.340 -0.001 0.000 0.288 103 L C 1.476 178.302 176.870 -0.074 0.000 1.058 103 L CA -0.165 54.621 54.840 -0.089 0.000 0.809 103 L CB 1.286 43.346 42.059 0.002 0.000 1.179 103 L HN 0.157 nan 8.230 nan 0.000 0.429 104 E N 2.928 123.076 120.200 -0.087 0.000 2.114 104 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 104 E C 1.704 178.315 176.600 0.018 0.000 1.008 104 E CA 2.195 58.571 56.400 -0.039 0.000 0.810 104 E CB 0.128 29.804 29.700 -0.039 0.000 0.739 104 E HN 0.626 nan 8.360 nan 0.000 0.456 105 V N -0.910 119.036 119.914 0.053 0.000 2.594 105 V HA -0.254 3.865 4.120 -0.001 0.000 0.253 105 V C 1.733 177.900 176.094 0.121 0.000 1.069 105 V CA 2.257 64.617 62.300 0.100 0.000 1.082 105 V CB -0.992 30.917 31.823 0.143 0.000 0.680 105 V HN 0.243 nan 8.190 nan 0.000 0.469 106 N N 0.503 119.264 118.700 0.102 0.000 2.171 106 N HA -0.054 4.685 4.740 -0.001 0.000 0.184 106 N C 2.062 177.616 175.510 0.075 0.000 1.021 106 N CA 1.249 54.360 53.050 0.102 0.000 0.854 106 N CB -0.203 38.303 38.487 0.030 0.000 0.994 106 N HN 0.474 nan 8.380 nan 0.000 0.426 107 R N 0.941 121.464 120.500 0.038 0.000 2.120 107 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 107 R C 1.959 178.298 176.300 0.065 0.000 1.123 107 R CA 1.044 57.164 56.100 0.034 0.000 0.975 107 R CB -0.199 30.104 30.300 0.004 0.000 0.866 107 R HN 0.444 nan 8.270 nan 0.000 0.446 108 Q N 0.181 120.025 119.800 0.073 0.000 2.123 108 Q HA -0.174 4.165 4.340 -0.001 0.000 0.199 108 Q C 1.879 177.954 176.000 0.125 0.000 0.966 108 Q CA 1.098 56.954 55.803 0.088 0.000 0.845 108 Q CB 0.054 28.841 28.738 0.081 0.000 0.907 108 Q HN 0.180 nan 8.270 nan 0.000 0.439 109 E N 1.072 121.358 120.200 0.144 0.000 2.077 109 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 109 E C 1.785 178.523 176.600 0.230 0.000 0.989 109 E CA 1.011 57.525 56.400 0.190 0.000 0.800 109 E CB -0.185 29.634 29.700 0.198 0.000 0.746 109 E HN 0.276 nan 8.360 nan 0.000 0.452 110 L N -0.660 120.675 121.223 0.187 0.000 2.083 110 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 110 L C 2.456 179.472 176.870 0.243 0.000 1.083 110 L CA 1.157 56.122 54.840 0.209 0.000 0.752 110 L CB -0.826 41.300 42.059 0.112 0.000 0.899 110 L HN 0.304 nan 8.230 nan 0.000 0.433 111 G N 0.059 108.960 108.800 0.169 0.000 2.442 111 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 111 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 111 G C 1.730 176.724 174.900 0.157 0.000 1.141 111 G CA 0.414 45.597 45.100 0.139 0.000 0.763 111 G HN 0.267 nan 8.290 nan 0.000 0.554 112 R N -0.981 119.634 120.500 0.192 0.000 2.075 112 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 112 R C 2.286 178.726 176.300 0.234 0.000 1.126 112 R CA 1.250 57.463 56.100 0.189 0.000 0.963 112 R CB -0.619 29.805 30.300 0.207 0.000 0.858 112 R HN 0.560 nan 8.270 nan 0.000 0.435 113 W N 1.860 123.251 121.300 0.151 0.000 2.381 113 W HA -0.048 4.612 4.660 -0.001 0.000 0.301 113 W C 1.877 178.472 176.519 0.127 0.000 1.205 113 W CA 0.998 58.452 57.345 0.181 0.000 1.285 113 W CB -0.323 29.292 29.460 0.258 0.000 1.133 113 W HN -0.078 nan 8.180 nan 0.000 0.521 114 L N 0.248 121.612 121.223 0.235 0.000 2.079 114 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 114 L C 2.296 179.117 176.870 -0.081 0.000 1.081 114 L CA 1.554 56.421 54.840 0.044 0.000 0.752 114 L CB -0.760 41.379 42.059 0.132 0.000 0.896 114 L HN 0.068 nan 8.230 nan 0.000 0.433 115 Q N -0.455 119.329 119.800 -0.027 0.000 2.403 115 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 115 Q C 0.152 176.105 176.000 -0.079 0.000 0.932 115 Q CA 0.028 55.808 55.803 -0.038 0.000 0.945 115 Q CB 0.308 29.051 28.738 0.009 0.000 1.045 115 Q HN 0.280 nan 8.270 nan 0.000 0.511 116 E N 1.256 121.363 120.200 -0.156 0.000 2.476 116 E HA -0.211 4.138 4.350 -0.001 0.000 0.251 116 E C -1.194 175.370 176.600 -0.059 0.000 1.130 116 E CA 0.025 56.317 56.400 -0.181 0.000 0.736 116 E CB -0.629 28.961 29.700 -0.183 0.000 1.298 116 E HN 0.424 nan 8.360 nan 0.000 0.400 117 E N -0.514 119.684 120.200 -0.004 0.000 2.366 117 E HA 0.075 4.424 4.350 -0.001 0.000 0.266 117 E C -1.572 175.059 176.600 0.052 0.000 1.051 117 E CA -1.341 55.078 56.400 0.032 0.000 0.884 117 E CB 0.614 30.347 29.700 0.056 0.000 1.006 117 E HN 0.098 nan 8.360 nan 0.000 0.417 118 P HA -0.102 nan 4.420 nan 0.000 0.217 118 P C 1.205 178.540 177.300 0.059 0.000 1.150 118 P CA 0.912 64.040 63.100 0.047 0.000 0.832 118 P CB 0.120 31.840 31.700 0.034 0.000 0.787 119 G N -0.495 108.346 108.800 0.067 0.000 2.625 119 G HA2 0.068 4.028 3.960 -0.001 0.000 0.214 119 G HA3 0.068 4.028 3.960 -0.001 0.000 0.214 119 G C 0.667 175.640 174.900 0.120 0.000 1.132 119 G CA 0.361 45.509 45.100 0.079 0.000 0.782 119 G HN 0.470 nan 8.290 nan 0.000 0.538 120 A N -0.189 122.723 122.820 0.153 0.000 2.332 120 A HA 0.553 4.872 4.320 -0.001 0.000 0.258 120 A C -0.234 177.502 177.584 0.253 0.000 1.087 120 A CA -0.758 51.432 52.037 0.255 0.000 0.802 120 A CB 0.342 19.544 19.000 0.337 0.000 1.042 120 A HN 0.227 nan 8.150 nan 0.000 0.489 121 F N 1.414 121.454 119.950 0.150 0.000 2.602 121 F HA 0.156 4.682 4.527 -0.001 0.000 0.367 121 F C 0.726 176.501 175.800 -0.043 0.000 1.126 121 F CA 0.399 58.372 58.000 -0.045 0.000 1.321 121 F CB 0.379 39.246 39.000 -0.222 0.000 1.094 121 F HN 0.645 nan 8.300 nan 0.000 0.594 122 N N 5.302 123.459 118.700 -0.905 0.000 2.420 122 N HA 0.090 4.829 4.740 -0.001 0.000 0.249 122 N C -0.605 174.549 175.510 -0.594 0.000 1.033 122 N CA -0.375 52.373 53.050 -0.502 0.000 0.944 122 N CB 0.153 38.389 38.487 -0.418 0.000 1.113 122 N HN 0.661 nan 8.380 nan 0.000 0.502 123 W N 1.853 123.212 121.300 0.100 0.000 3.278 123 W HA 0.115 4.775 4.660 -0.001 0.000 0.308 123 W C 2.062 178.664 176.519 0.139 0.000 1.253 123 W CA -0.174 57.275 57.345 0.172 0.000 1.759 123 W CB 0.137 29.654 29.460 0.094 0.000 1.093 123 W HN 0.677 nan 8.180 nan 0.000 0.648 124 S N 0.125 115.882 115.700 0.095 0.000 2.400 124 S HA -0.260 4.210 4.470 -0.001 0.000 0.232 124 S C 1.873 176.308 174.600 -0.275 0.000 1.025 124 S CA 1.124 59.140 58.200 -0.307 0.000 0.993 124 S CB -0.339 62.312 63.200 -0.915 0.000 0.808 124 S HN 0.072 nan 8.310 nan 0.000 0.478 125 M N 0.497 120.031 119.600 -0.110 0.000 2.080 125 M HA -0.035 4.445 4.480 -0.001 0.000 0.260 125 M C 2.098 178.401 176.300 0.005 0.000 1.068 125 M CA 1.534 56.777 55.300 -0.095 0.000 1.109 125 M CB -1.712 30.824 32.600 -0.107 0.000 1.342 125 M HN 0.371 nan 8.290 nan 0.000 0.405 126 Y N 0.710 121.094 120.300 0.140 0.000 2.200 126 Y HA -0.145 4.404 4.550 -0.001 0.000 0.290 126 Y C 2.819 178.846 175.900 0.211 0.000 1.137 126 Y CA 1.700 59.936 58.100 0.227 0.000 1.163 126 Y CB -0.922 37.767 38.460 0.382 0.000 0.988 126 Y HN 0.260 nan 8.280 nan 0.000 0.518 127 S N -0.190 115.724 115.700 0.357 0.000 2.353 127 S HA -0.322 4.147 4.470 -0.001 0.000 0.222 127 S C 2.002 176.760 174.600 0.263 0.000 1.035 127 S CA 1.663 60.054 58.200 0.319 0.000 1.025 127 S CB -0.555 62.898 63.200 0.422 0.000 0.902 127 S HN 0.463 nan 8.310 nan 0.000 0.440 128 Q N 1.255 121.141 119.800 0.143 0.000 2.061 128 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 128 Q C 1.871 177.948 176.000 0.128 0.000 0.984 128 Q CA 2.187 58.067 55.803 0.128 0.000 0.846 128 Q CB -0.694 28.011 28.738 -0.056 0.000 0.902 128 Q HN 0.730 nan 8.270 nan 0.000 0.421 129 H N -0.585 118.504 119.070 0.031 0.000 2.353 129 H HA 0.013 4.568 4.556 -0.001 0.000 0.300 129 H C 1.736 177.097 175.328 0.055 0.000 1.090 129 H CA 1.993 58.051 56.048 0.016 0.000 1.327 129 H CB -0.324 29.408 29.762 -0.049 0.000 1.383 129 H HN 0.410 nan 8.280 nan 0.000 0.508 130 A N -0.300 122.627 122.820 0.179 0.000 1.908 130 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 130 A C 2.708 180.329 177.584 0.063 0.000 1.181 130 A CA 1.636 53.750 52.037 0.128 0.000 0.627 130 A CB -1.273 17.828 19.000 0.167 0.000 0.818 130 A HN 0.652 nan 8.150 nan 0.000 0.445 131 C N -1.526 117.826 119.300 0.088 0.000 2.429 131 C HA -0.062 4.398 4.460 -0.001 0.000 0.277 131 C C 2.507 177.503 174.990 0.011 0.000 1.262 131 C CA 1.055 60.115 59.018 0.070 0.000 1.733 131 C CB -1.463 26.353 27.740 0.127 0.000 2.010 131 C HN 0.640 nan 8.230 nan 0.000 0.483 132 L N 1.818 123.016 121.223 -0.041 0.000 1.989 132 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 132 L C 2.309 179.105 176.870 -0.123 0.000 1.071 132 L CA 2.057 56.832 54.840 -0.108 0.000 0.749 132 L CB -0.663 41.256 42.059 -0.233 0.000 0.890 132 L HN 0.494 nan 8.230 nan 0.000 0.431 133 I N -4.496 115.977 120.570 -0.161 0.000 2.876 133 I HA -0.069 4.100 4.170 -0.001 0.000 0.264 133 I C 1.761 177.854 176.117 -0.040 0.000 1.204 133 I CA 0.808 62.045 61.300 -0.106 0.000 1.485 133 I CB -0.637 37.298 38.000 -0.108 0.000 1.103 133 I HN 0.273 nan 8.210 nan 0.000 0.446 134 E N 1.991 122.182 120.200 -0.015 0.000 2.274 134 E HA 0.019 4.369 4.350 -0.001 0.000 0.194 134 E C 1.403 178.006 176.600 0.005 0.000 0.996 134 E CA 0.629 57.035 56.400 0.011 0.000 0.840 134 E CB -0.147 29.571 29.700 0.031 0.000 0.772 134 E HN 0.751 nan 8.360 nan 0.000 0.491 135 G N 1.887 110.684 108.800 -0.006 0.000 2.273 135 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.280 135 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.280 135 G C 0.591 175.491 174.900 0.000 0.000 1.047 135 G CA 0.514 45.610 45.100 -0.005 0.000 0.869 135 G HN 0.049 nan 8.290 nan 0.000 0.502 136 K N -0.450 119.952 120.400 0.003 0.000 2.413 136 K HA 0.378 4.697 4.320 -0.001 0.000 0.204 136 K C 1.758 178.358 176.600 0.000 0.000 1.041 136 K CA 0.384 56.671 56.287 -0.000 0.000 1.082 136 K CB 0.447 32.944 32.500 -0.004 0.000 0.871 136 K HN 1.388 nan 8.250 nan 0.000 0.535 137 G N 1.904 110.708 108.800 0.006 0.000 2.155 137 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 137 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 137 G C -0.014 174.892 174.900 0.011 0.000 0.983 137 G CA 0.517 45.622 45.100 0.008 0.000 0.676 137 G HN 0.407 nan 8.290 nan 0.000 0.528 138 E N 0.417 120.627 120.200 0.016 0.000 2.360 138 E HA 0.373 4.723 4.350 -0.001 0.000 0.269 138 E C 1.432 178.056 176.600 0.040 0.000 1.022 138 E CA -0.159 56.252 56.400 0.018 0.000 0.887 138 E CB 0.269 29.982 29.700 0.022 0.000 0.990 138 E HN 0.650 nan 8.360 nan 0.000 0.426 139 C N 5.197 124.501 119.300 0.007 0.000 2.534 139 C HA 0.313 4.773 4.460 -0.001 0.000 0.385 139 C C 1.822 176.824 174.990 0.021 0.000 1.264 139 C CA -0.802 58.211 59.018 -0.009 0.000 2.342 139 C CB -0.302 27.361 27.740 -0.128 0.000 2.564 139 C HN 1.053 nan 8.230 nan 0.000 0.603 140 W N 1.214 122.548 121.300 0.056 0.000 2.425 140 W HA -0.032 4.628 4.660 -0.000 0.000 0.277 140 W C 1.382 177.955 176.519 0.090 0.000 1.231 140 W CA 1.051 58.448 57.345 0.086 0.000 1.248 140 W CB -1.118 28.409 29.460 0.112 0.000 1.117 140 W HN 0.771 nan 8.180 nan 0.000 0.568 141 Q N 1.254 120.718 119.800 -0.560 0.000 2.167 141 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 141 Q C 1.698 177.599 176.000 -0.164 0.000 0.970 141 Q CA 2.266 57.767 55.803 -0.503 0.000 0.855 141 Q CB -0.424 27.891 28.738 -0.706 0.000 0.911 141 Q HN 0.145 nan 8.270 nan 0.000 0.438 142 D N -0.156 120.173 120.400 -0.119 0.000 2.123 142 D HA -0.115 4.524 4.640 -0.001 0.000 0.200 142 D C 1.632 177.943 176.300 0.018 0.000 0.976 142 D CA 0.861 54.830 54.000 -0.051 0.000 0.831 142 D CB -0.077 40.692 40.800 -0.052 0.000 0.974 142 D HN -0.012 nan 8.370 nan 0.000 0.469 143 K N 1.514 121.959 120.400 0.075 0.000 2.009 143 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 143 K C 1.769 178.471 176.600 0.169 0.000 1.049 143 K CA 1.450 57.812 56.287 0.124 0.000 0.929 143 K CB -0.273 32.337 32.500 0.183 0.000 0.714 143 K HN 0.139 nan 8.250 nan 0.000 0.440 144 E N -0.300 120.046 120.200 0.244 0.000 2.077 144 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 144 E C 2.278 178.959 176.600 0.135 0.000 0.989 144 E CA 1.038 57.625 56.400 0.312 0.000 0.800 144 E CB -0.146 29.794 29.700 0.400 0.000 0.746 144 E HN 0.283 nan 8.360 nan 0.000 0.452 145 R N 1.116 121.642 120.500 0.043 0.000 2.081 145 R HA -0.191 4.148 4.340 -0.001 0.000 0.235 145 R C 2.400 178.704 176.300 0.006 0.000 1.131 145 R CA 1.652 57.741 56.100 -0.019 0.000 0.960 145 R CB -0.051 30.222 30.300 -0.045 0.000 0.856 145 R HN 0.145 nan 8.270 nan 0.000 0.436 146 Q N 0.142 119.958 119.800 0.028 0.000 2.079 146 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 146 Q C 2.030 178.062 176.000 0.054 0.000 0.974 146 Q CA 1.310 57.128 55.803 0.025 0.000 0.840 146 Q CB -0.046 28.699 28.738 0.010 0.000 0.898 146 Q HN 0.303 nan 8.270 nan 0.000 0.430 147 L N 0.966 122.255 121.223 0.110 0.000 2.046 147 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 147 L C 2.177 179.150 176.870 0.172 0.000 1.077 147 L CA 1.776 56.708 54.840 0.153 0.000 0.747 147 L CB -0.418 41.793 42.059 0.253 0.000 0.896 147 L HN 0.127 nan 8.230 nan 0.000 0.432 148 R N -0.780 119.811 120.500 0.151 0.000 2.120 148 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 148 R C 2.171 178.492 176.300 0.036 0.000 1.123 148 R CA 1.210 57.348 56.100 0.064 0.000 0.975 148 R CB -0.527 29.703 30.300 -0.115 0.000 0.866 148 R HN 0.518 nan 8.270 nan 0.000 0.446 149 A N 0.715 123.548 122.820 0.023 0.000 1.968 149 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 149 A C 1.968 179.566 177.584 0.023 0.000 1.169 149 A CA 0.975 53.018 52.037 0.011 0.000 0.638 149 A CB -0.110 18.890 19.000 0.000 0.000 0.812 149 A HN 0.166 nan 8.150 nan 0.000 0.446 150 R N -0.911 119.611 120.500 0.036 0.000 2.246 150 R HA 0.139 4.479 4.340 -0.001 0.000 0.199 150 R C -0.204 176.120 176.300 0.040 0.000 0.984 150 R CA 0.035 56.157 56.100 0.037 0.000 1.015 150 R CB 0.167 30.491 30.300 0.040 0.000 0.930 150 R HN 0.260 nan 8.270 nan 0.000 0.475 151 V N 2.974 122.918 119.914 0.050 0.000 2.390 151 V HA -0.021 4.099 4.120 -0.001 0.000 0.260 151 V C 0.781 176.895 176.094 0.033 0.000 1.043 151 V CA 0.565 62.890 62.300 0.043 0.000 1.047 151 V CB 0.875 32.742 31.823 0.073 0.000 1.066 151 V HN 0.142 nan 8.190 nan 0.000 0.481 152 K N 4.743 125.157 120.400 0.022 0.000 2.361 152 K HA 0.146 4.465 4.320 -0.001 0.000 0.196 152 K C 0.727 177.335 176.600 0.013 0.000 1.039 152 K CA 0.504 56.801 56.287 0.017 0.000 1.001 152 K CB 0.161 32.671 32.500 0.016 0.000 0.795 152 K HN 0.829 nan 8.250 nan 0.000 0.495 153 R N -1.728 118.778 120.500 0.010 0.000 2.687 153 R HA 0.393 4.732 4.340 -0.001 0.000 0.265 153 R C -1.573 174.727 176.300 0.001 0.000 1.048 153 R CA -0.714 55.389 56.100 0.005 0.000 0.884 153 R CB 0.936 31.236 30.300 -0.001 0.000 1.258 153 R HN -0.237 nan 8.270 nan 0.000 0.469 154 V N 3.379 123.294 119.914 0.001 0.000 2.409 154 V HA 0.476 4.595 4.120 -0.001 0.000 0.290 154 V C -0.417 175.668 176.094 -0.015 0.000 1.017 154 V CA -0.607 61.690 62.300 -0.005 0.000 0.841 154 V CB 1.374 33.203 31.823 0.011 0.000 1.003 154 V HN 0.546 nan 8.190 nan 0.000 0.426 155 L N 6.076 127.283 121.223 -0.026 0.000 2.341 155 L HA 0.644 4.983 4.340 -0.001 0.000 0.267 155 L C -2.580 174.264 176.870 -0.044 0.000 1.009 155 L CA -2.200 52.621 54.840 -0.032 0.000 0.819 155 L CB 2.661 44.702 42.059 -0.030 0.000 1.323 155 L HN 0.354 nan 8.230 nan 0.000 0.425 156 P HA 0.255 nan 4.420 nan 0.000 0.269 156 P C -1.025 176.246 177.300 -0.048 0.000 1.209 156 P CA 0.131 63.187 63.100 -0.074 0.000 0.776 156 P CB 0.893 32.537 31.700 -0.094 0.000 0.876 157 I N 1.345 121.899 120.570 -0.027 0.000 2.775 157 I HA 0.395 4.565 4.170 -0.001 0.000 0.295 157 I C -1.812 174.358 176.117 0.088 0.000 1.287 157 I CA -0.651 60.651 61.300 0.004 0.000 1.029 157 I CB 2.427 40.413 38.000 -0.023 0.000 1.282 157 I HN 0.153 nan 8.210 nan 0.000 0.426 158 D N 5.802 126.245 120.400 0.072 0.000 2.473 158 D HA 0.235 4.875 4.640 -0.001 0.000 0.253 158 D C 0.657 176.942 176.300 -0.024 0.000 1.233 158 D CA -0.418 53.638 54.000 0.093 0.000 0.908 158 D CB 1.999 42.914 40.800 0.192 0.000 1.170 158 D HN 0.349 nan 8.370 nan 0.000 0.558 159 V N 2.313 122.137 119.914 -0.150 0.000 3.078 159 V HA -0.065 4.054 4.120 -0.001 0.000 0.265 159 V C 1.418 177.515 176.094 0.006 0.000 1.122 159 V CA 1.047 63.266 62.300 -0.135 0.000 1.141 159 V CB -0.753 30.922 31.823 -0.248 0.000 0.735 159 V HN 0.521 nan 8.190 nan 0.000 0.498 160 H N -0.135 119.003 119.070 0.114 0.000 2.548 160 H HA 0.249 4.804 4.556 -0.001 0.000 0.268 160 H C 0.794 176.150 175.328 0.047 0.000 0.975 160 H CA 0.366 56.518 56.048 0.173 0.000 1.195 160 H CB 0.137 29.941 29.762 0.070 0.000 1.397 160 H HN 0.525 nan 8.280 nan 0.000 0.572 161 Q N 0.835 120.634 119.800 -0.001 0.000 2.299 161 Q HA 0.113 4.453 4.340 -0.001 0.000 0.246 161 Q C -1.610 174.049 176.000 -0.569 0.000 0.935 161 Q CA -2.005 53.684 55.803 -0.190 0.000 0.887 161 Q CB 0.853 29.546 28.738 -0.075 0.000 1.223 161 Q HN 0.102 nan 8.270 nan 0.000 0.439 162 P HA -0.140 nan 4.420 nan 0.000 0.218 162 P C -0.320 176.837 177.300 -0.239 0.000 1.148 162 P CA 1.415 64.204 63.100 -0.518 0.000 0.822 162 P CB 0.397 31.959 31.700 -0.230 0.000 0.784 163 Q N -0.941 118.763 119.800 -0.160 0.000 2.506 163 Q HA 0.201 4.541 4.340 -0.001 0.000 0.242 163 Q C -1.984 173.975 176.000 -0.068 0.000 1.060 163 Q CA -1.858 53.895 55.803 -0.083 0.000 0.826 163 Q CB 1.153 29.858 28.738 -0.055 0.000 1.169 163 Q HN 0.103 nan 8.270 nan 0.000 0.521 164 P HA -0.153 nan 4.420 nan 0.000 0.220 164 P C 0.547 177.833 177.300 -0.023 0.000 1.148 164 P CA 1.141 64.221 63.100 -0.032 0.000 0.803 164 P CB 0.357 32.047 31.700 -0.017 0.000 0.782 165 L N -2.810 118.398 121.223 -0.025 0.000 2.607 165 L HA 0.312 4.652 4.340 -0.001 0.000 0.228 165 L C 1.097 177.952 176.870 -0.024 0.000 1.123 165 L CA 0.081 54.907 54.840 -0.024 0.000 0.890 165 L CB -0.702 41.343 42.059 -0.023 0.000 1.103 165 L HN 0.089 nan 8.230 nan 0.000 0.468 166 G N 0.339 109.124 108.800 -0.025 0.000 2.710 166 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.668 166 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.668 166 G C -0.416 174.470 174.900 -0.023 0.000 1.320 166 G CA -0.511 44.575 45.100 -0.024 0.000 0.860 166 G HN 0.307 nan 8.290 nan 0.000 0.538 167 A N -0.308 122.500 122.820 -0.020 0.000 2.328 167 A HA 0.785 5.105 4.320 -0.001 0.000 0.284 167 A C 1.697 179.272 177.584 -0.014 0.000 1.160 167 A CA 1.443 53.469 52.037 -0.017 0.000 0.818 167 A CB 0.311 19.302 19.000 -0.016 0.000 1.087 167 A HN 2.896 nan 8.150 nan 0.000 0.504 168 G N 2.318 111.111 108.800 -0.013 0.000 2.273 168 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.280 168 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.280 168 G C 0.509 175.403 174.900 -0.010 0.000 1.047 168 G CA 0.722 45.816 45.100 -0.010 0.000 0.869 168 G HN 2.128 nan 8.290 nan 0.000 0.502 169 S N -0.606 115.087 115.700 -0.012 0.000 2.580 169 S HA 0.491 4.960 4.470 -0.001 0.000 0.266 169 S C -0.221 174.373 174.600 -0.010 0.000 1.354 169 S CA -0.151 58.042 58.200 -0.013 0.000 1.008 169 S CB 1.246 64.436 63.200 -0.016 0.000 0.898 169 S HN 0.073 nan 8.310 nan 0.000 0.555 170 P HA 0.201 nan 4.420 nan 0.000 0.225 170 P C 0.274 177.571 177.300 -0.004 0.000 1.156 170 P CA 0.870 63.966 63.100 -0.006 0.000 0.787 170 P CB -0.314 31.382 31.700 -0.007 0.000 0.802 171 A N 1.304 124.119 122.820 -0.007 0.000 2.477 171 A HA 0.307 4.626 4.320 -0.001 0.000 0.246 171 A C -2.117 175.467 177.584 -0.001 0.000 1.078 171 A CA -0.975 51.058 52.037 -0.006 0.000 0.770 171 A CB -0.946 18.047 19.000 -0.013 0.000 1.011 171 A HN 0.044 nan 8.150 nan 0.000 0.494 172 P HA 0.259 nan 4.420 nan 0.000 0.265 172 P C -0.993 176.314 177.300 0.012 0.000 1.222 172 P CA 0.642 63.749 63.100 0.013 0.000 0.767 172 P CB 0.157 31.870 31.700 0.023 0.000 0.801 173 L N 6.020 127.249 121.223 0.010 0.000 2.386 173 L HA 0.552 4.891 4.340 -0.001 0.000 0.271 173 L C -1.908 174.969 176.870 0.012 0.000 0.993 173 L CA -1.968 52.877 54.840 0.009 0.000 0.819 173 L CB 1.856 43.916 42.059 0.002 0.000 1.294 173 L HN 0.250 nan 8.230 nan 0.000 0.414 174 P HA 0.513 nan 4.420 nan 0.000 0.282 174 P C -0.830 176.487 177.300 0.028 0.000 1.259 174 P CA -0.560 62.549 63.100 0.015 0.000 0.826 174 P CB 1.137 32.844 31.700 0.012 0.000 1.064 175 A N 0.956 123.791 122.820 0.025 0.000 2.332 175 A HA 0.167 4.487 4.320 -0.001 0.000 0.258 175 A C 0.859 178.484 177.584 0.069 0.000 1.087 175 A CA -0.271 51.786 52.037 0.034 0.000 0.802 175 A CB -0.031 18.967 19.000 -0.002 0.000 1.042 175 A HN 0.609 nan 8.150 nan 0.000 0.489 176 D N 0.037 120.509 120.400 0.121 0.000 2.249 176 D HA 0.258 4.897 4.640 -0.001 0.000 0.205 176 D C 0.588 177.013 176.300 0.209 0.000 0.962 176 D CA 1.687 55.809 54.000 0.204 0.000 0.860 176 D CB 0.224 41.227 40.800 0.337 0.000 0.955 176 D HN 0.670 nan 8.370 nan 0.000 0.505 177 A N 0.243 123.099 122.820 0.060 0.000 2.572 177 A HA 0.654 4.974 4.320 -0.001 0.000 0.295 177 A C -1.429 176.090 177.584 -0.108 0.000 1.072 177 A CA -0.597 51.430 52.037 -0.016 0.000 0.691 177 A CB 1.392 20.291 19.000 -0.168 0.000 1.291 177 A HN 0.036 nan 8.150 nan 0.000 0.404 178 L N 1.392 122.586 121.223 -0.048 0.000 2.365 178 L HA 0.720 5.059 4.340 -0.001 0.000 0.273 178 L C -0.880 175.934 176.870 -0.093 0.000 1.000 178 L CA -1.053 53.743 54.840 -0.074 0.000 0.819 178 L CB 1.999 44.043 42.059 -0.025 0.000 1.284 178 L HN 0.475 nan 8.230 nan 0.000 0.418 179 V N 1.335 121.179 119.914 -0.117 0.000 2.680 179 V HA 0.657 4.777 4.120 -0.001 0.000 0.309 179 V C -0.412 175.608 176.094 -0.124 0.000 1.052 179 V CA -0.416 61.815 62.300 -0.114 0.000 0.908 179 V CB 2.074 33.828 31.823 -0.115 0.000 1.001 179 V HN 0.778 nan 8.190 nan 0.000 0.431 180 S N 2.418 118.040 115.700 -0.128 0.000 2.592 180 S HA 0.764 5.234 4.470 -0.001 0.000 0.275 180 S C -1.001 173.511 174.600 -0.147 0.000 1.169 180 S CA 0.050 58.174 58.200 -0.127 0.000 0.958 180 S CB 1.323 64.458 63.200 -0.109 0.000 1.095 180 S HN 1.286 nan 8.310 nan 0.000 0.471 181 A N 3.154 125.894 122.820 -0.133 0.000 2.319 181 A HA 0.792 5.112 4.320 -0.001 0.000 0.310 181 A C -0.080 177.509 177.584 0.007 0.000 1.152 181 A CA -0.549 51.377 52.037 -0.184 0.000 0.783 181 A CB -0.288 18.672 19.000 -0.068 0.000 1.184 181 A HN 1.457 nan 8.150 nan 0.000 0.474 182 F N 0.369 120.334 119.950 0.026 0.000 3.093 182 F HA -0.318 4.209 4.527 -0.001 0.000 0.287 182 F C 1.538 177.369 175.800 0.051 0.000 0.882 182 F CA 0.765 58.792 58.000 0.046 0.000 1.063 182 F CB -1.663 37.396 39.000 0.098 0.000 1.097 182 F HN 0.706 nan 8.300 nan 0.000 0.604 183 C N -0.065 119.315 119.300 0.133 0.000 2.598 183 C HA 0.147 4.607 4.460 -0.001 0.000 0.291 183 C C 2.591 177.626 174.990 0.076 0.000 1.437 183 C CA 0.902 59.958 59.018 0.062 0.000 1.864 183 C CB -1.054 26.666 27.740 -0.034 0.000 2.068 183 C HN 0.508 nan 8.230 nan 0.000 0.618 184 L N 2.287 123.540 121.223 0.050 0.000 1.978 184 L HA -0.187 4.153 4.340 -0.001 0.000 0.218 184 L C 2.915 179.970 176.870 0.308 0.000 1.075 184 L CA 2.604 57.460 54.840 0.028 0.000 0.767 184 L CB -1.161 40.746 42.059 -0.253 0.000 0.890 184 L HN 0.613 nan 8.230 nan 0.000 0.434 185 E N 1.126 121.631 120.200 0.509 0.000 2.150 185 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 185 E C 1.962 178.765 176.600 0.338 0.000 0.985 185 E CA 1.461 58.143 56.400 0.471 0.000 0.814 185 E CB -0.238 29.682 29.700 0.367 0.000 0.752 185 E HN 0.442 nan 8.360 nan 0.000 0.466 186 A N 1.439 124.450 122.820 0.318 0.000 2.206 186 A HA 0.081 4.401 4.320 -0.001 0.000 0.211 186 A C 2.076 179.899 177.584 0.399 0.000 1.158 186 A CA 1.082 53.344 52.037 0.376 0.000 0.761 186 A CB -0.188 19.039 19.000 0.377 0.000 0.801 186 A HN 0.310 nan 8.150 nan 0.000 0.473 187 V N -4.692 115.385 119.914 0.272 0.000 3.432 187 V HA 0.360 4.479 4.120 -0.001 0.000 0.298 187 V C 0.149 176.432 176.094 0.315 0.000 1.464 187 V CA 0.118 62.555 62.300 0.229 0.000 1.046 187 V CB 0.032 31.821 31.823 -0.056 0.000 0.887 187 V HN 0.130 nan 8.190 nan 0.000 0.441 188 S N 2.649 118.532 115.700 0.306 0.000 2.433 188 S HA 0.552 5.022 4.470 -0.001 0.000 0.310 188 S C -1.890 172.836 174.600 0.210 0.000 1.097 188 S CA -0.656 57.730 58.200 0.309 0.000 1.103 188 S CB 1.802 65.222 63.200 0.366 0.000 0.992 188 S HN 0.249 nan 8.310 nan 0.000 0.469 189 P HA -0.066 nan 4.420 nan 0.000 0.218 189 P C -0.128 177.225 177.300 0.089 0.000 1.148 189 P CA 1.299 64.454 63.100 0.091 0.000 0.822 189 P CB 0.026 31.748 31.700 0.038 0.000 0.784 190 D N -4.635 115.824 120.400 0.098 0.000 2.692 190 D HA 0.112 4.752 4.640 -0.001 0.000 0.303 190 D C 0.390 176.752 176.300 0.105 0.000 1.278 190 D CA -0.812 53.235 54.000 0.078 0.000 0.852 190 D CB -0.120 40.711 40.800 0.051 0.000 1.375 190 D HN -0.272 nan 8.370 nan 0.000 0.453 191 L N 0.598 121.857 121.223 0.059 0.000 2.083 191 L HA 0.111 4.451 4.340 -0.001 0.000 0.209 191 L C 2.147 179.098 176.870 0.135 0.000 1.083 191 L CA 2.518 57.395 54.840 0.061 0.000 0.752 191 L CB -1.014 41.036 42.059 -0.015 0.000 0.899 191 L HN 0.678 nan 8.230 nan 0.000 0.433 192 A N -1.718 121.155 122.820 0.089 0.000 1.902 192 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 192 A C 2.532 180.169 177.584 0.088 0.000 1.181 192 A CA 1.915 53.997 52.037 0.076 0.000 0.623 192 A CB -1.080 17.947 19.000 0.045 0.000 0.818 192 A HN 0.515 nan 8.150 nan 0.000 0.443 193 S N -1.576 114.187 115.700 0.105 0.000 2.368 193 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 193 S C 1.760 176.460 174.600 0.167 0.000 1.029 193 S CA 1.496 59.764 58.200 0.113 0.000 0.988 193 S CB -0.548 62.710 63.200 0.097 0.000 0.838 193 S HN 0.576 nan 8.310 nan 0.000 0.462 194 F N 2.280 122.263 119.950 0.055 0.000 2.065 194 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 194 F C 2.524 178.318 175.800 -0.009 0.000 1.112 194 F CA 2.433 60.457 58.000 0.041 0.000 1.212 194 F CB -0.830 38.194 39.000 0.039 0.000 0.975 194 F HN 0.278 nan 8.300 nan 0.000 0.476 195 Q N 0.730 120.651 119.800 0.202 0.000 2.096 195 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 195 Q C 2.286 178.217 176.000 -0.114 0.000 0.982 195 Q CA 2.067 57.903 55.803 0.054 0.000 0.850 195 Q CB -0.312 28.484 28.738 0.097 0.000 0.901 195 Q HN 0.423 nan 8.270 nan 0.000 0.422 196 R N -0.571 119.849 120.500 -0.134 0.000 2.081 196 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 196 R C 2.313 178.198 176.300 -0.691 0.000 1.131 196 R CA 1.104 56.996 56.100 -0.346 0.000 0.960 196 R CB -0.586 29.587 30.300 -0.212 0.000 0.856 196 R HN 0.363 nan 8.270 nan 0.000 0.436 197 A N 1.474 124.062 122.820 -0.385 0.000 1.908 197 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 197 A C 2.092 179.489 177.584 -0.312 0.000 1.181 197 A CA 1.299 53.148 52.037 -0.313 0.000 0.627 197 A CB -0.507 18.353 19.000 -0.234 0.000 0.818 197 A HN 0.253 nan 8.150 nan 0.000 0.445 198 L N -0.025 120.984 121.223 -0.357 0.000 2.093 198 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 198 L C 1.554 178.357 176.870 -0.112 0.000 1.085 198 L CA 2.458 57.143 54.840 -0.258 0.000 0.755 198 L CB -0.773 41.106 42.059 -0.301 0.000 0.904 198 L HN 0.317 nan 8.230 nan 0.000 0.435 199 D N -0.975 119.331 120.400 -0.155 0.000 2.117 199 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 199 D C 2.017 178.320 176.300 0.005 0.000 0.987 199 D CA 1.799 55.751 54.000 -0.079 0.000 0.829 199 D CB -0.250 40.484 40.800 -0.109 0.000 0.961 199 D HN 0.596 nan 8.370 nan 0.000 0.460 200 H N 0.482 119.537 119.070 -0.024 0.000 2.319 200 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 200 H C 2.382 177.692 175.328 -0.030 0.000 1.092 200 H CA 1.154 57.187 56.048 -0.026 0.000 1.302 200 H CB -0.121 29.623 29.762 -0.029 0.000 1.373 200 H HN 0.235 nan 8.280 nan 0.000 0.497 201 I N -1.080 119.535 120.570 0.075 0.000 2.676 201 I HA -0.101 4.069 4.170 -0.001 0.000 0.259 201 I C 1.639 177.782 176.117 0.042 0.000 1.194 201 I CA 1.214 62.532 61.300 0.029 0.000 1.473 201 I CB -0.289 37.699 38.000 -0.021 0.000 1.096 201 I HN 0.027 nan 8.210 nan 0.000 0.443 202 T N 1.380 115.969 114.554 0.059 0.000 2.962 202 T HA -0.121 4.229 4.350 -0.001 0.000 0.270 202 T C 1.942 176.646 174.700 0.006 0.000 1.088 202 T CA 1.997 64.133 62.100 0.061 0.000 1.127 202 T CB -0.561 68.335 68.868 0.047 0.000 0.883 202 T HN 0.710 nan 8.240 nan 0.000 0.493 203 T N 0.761 115.325 114.554 0.017 0.000 3.007 203 T HA 0.067 4.417 4.350 -0.001 0.000 0.270 203 T C 1.768 176.469 174.700 0.001 0.000 1.107 203 T CA 0.651 62.753 62.100 0.004 0.000 1.118 203 T CB -0.563 68.315 68.868 0.016 0.000 0.889 203 T HN 0.358 nan 8.240 nan 0.000 0.506 204 L N -0.577 120.651 121.223 0.008 0.000 2.446 204 L HA 0.386 4.726 4.340 -0.001 0.000 0.219 204 L C 0.791 177.666 176.870 0.008 0.000 1.116 204 L CA -0.224 54.619 54.840 0.004 0.000 0.844 204 L CB -0.230 41.830 42.059 0.000 0.000 0.970 204 L HN 0.255 nan 8.230 nan 0.000 0.457 205 L N 1.351 122.582 121.223 0.013 0.000 2.312 205 L HA 0.306 4.645 4.340 -0.001 0.000 0.281 205 L C 0.574 177.444 176.870 0.001 0.000 1.070 205 L CA -0.385 54.468 54.840 0.022 0.000 0.805 205 L CB 0.999 43.090 42.059 0.053 0.000 1.174 205 L HN 0.176 nan 8.230 nan 0.000 0.434 206 R N 4.310 124.820 120.500 0.016 0.000 2.641 206 R HA 0.469 4.808 4.340 -0.001 0.000 0.269 206 R C -2.418 173.870 176.300 -0.020 0.000 1.074 206 R CA -1.449 54.654 56.100 0.005 0.000 1.133 206 R CB -0.520 29.798 30.300 0.031 0.000 1.029 206 R HN 0.424 nan 8.270 nan 0.000 0.488 207 P HA 0.020 nan 4.420 nan 0.000 0.264 207 P C 0.436 177.709 177.300 -0.045 0.000 1.193 207 P CA 1.306 64.370 63.100 -0.061 0.000 0.763 207 P CB 0.852 32.522 31.700 -0.049 0.000 0.810 208 G N 1.854 110.608 108.800 -0.076 0.000 2.195 208 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.246 208 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.246 208 G C 0.615 175.454 174.900 -0.102 0.000 0.984 208 G CA -0.159 44.897 45.100 -0.074 0.000 0.633 208 G HN 0.884 nan 8.290 nan 0.000 0.525 209 G N -0.686 108.084 108.800 -0.051 0.000 2.562 209 G HA2 0.559 4.518 3.960 -0.001 0.000 0.275 209 G HA3 0.559 4.518 3.960 -0.001 0.000 0.275 209 G C -0.394 174.475 174.900 -0.052 0.000 1.196 209 G CA -0.389 44.733 45.100 0.037 0.000 0.908 209 G HN 0.457 nan 8.290 nan 0.000 0.524 210 H N -0.611 118.583 119.070 0.206 0.000 2.492 210 H HA 0.392 4.948 4.556 -0.001 0.000 0.345 210 H C -0.939 174.488 175.328 0.165 0.000 1.136 210 H CA -0.560 55.641 56.048 0.254 0.000 1.202 210 H CB 2.426 32.375 29.762 0.311 0.000 1.524 210 H HN 0.298 nan 8.280 nan 0.000 0.506 211 L N 3.744 125.115 121.223 0.248 0.000 2.313 211 L HA 0.344 4.683 4.340 -0.001 0.000 0.283 211 L C -1.326 175.526 176.870 -0.029 0.000 1.013 211 L CA -0.458 54.407 54.840 0.042 0.000 0.816 211 L CB 0.899 42.879 42.059 -0.131 0.000 1.236 211 L HN 0.455 nan 8.230 nan 0.000 0.419 212 L N 6.315 127.474 121.223 -0.107 0.000 2.280 212 L HA 0.499 4.839 4.340 -0.001 0.000 0.287 212 L C -0.983 175.757 176.870 -0.218 0.000 1.023 212 L CA -0.682 54.024 54.840 -0.223 0.000 0.819 212 L CB 1.554 43.505 42.059 -0.180 0.000 1.212 212 L HN 0.534 nan 8.230 nan 0.000 0.420 213 L N 5.396 126.441 121.223 -0.296 0.000 2.356 213 L HA 0.623 4.962 4.340 -0.001 0.000 0.277 213 L C -0.688 176.079 176.870 -0.172 0.000 0.996 213 L CA -0.004 54.743 54.840 -0.155 0.000 0.822 213 L CB 1.669 43.709 42.059 -0.032 0.000 1.256 213 L HN 0.394 nan 8.230 nan 0.000 0.413 214 I N 4.053 124.452 120.570 -0.285 0.000 2.530 214 I HA 0.874 5.043 4.170 -0.001 0.000 0.297 214 I C 0.319 175.781 176.117 -1.092 0.000 1.011 214 I CA -0.552 60.416 61.300 -0.554 0.000 1.107 214 I CB 2.051 39.820 38.000 -0.385 0.000 1.285 214 I HN 0.744 nan 8.210 nan 0.000 0.436 215 G N 2.994 110.787 108.800 -1.678 0.000 2.576 215 G HA2 0.632 4.592 3.960 -0.001 0.000 0.290 215 G HA3 0.632 4.592 3.960 -0.001 0.000 0.290 215 G C -1.820 172.736 174.900 -0.574 0.000 1.442 215 G CA -0.576 43.761 45.100 -1.271 0.000 0.792 215 G HN 0.750 nan 8.290 nan 0.000 0.491 216 A N -0.162 122.753 122.820 0.158 0.000 2.354 216 A HA 0.746 5.066 4.320 -0.001 0.000 0.269 216 A C -0.081 177.665 177.584 0.270 0.000 1.109 216 A CA -0.262 51.931 52.037 0.260 0.000 0.800 216 A CB 0.358 19.489 19.000 0.219 0.000 1.045 216 A HN 0.689 nan 8.150 nan 0.000 0.489 217 L N 2.001 123.352 121.223 0.213 0.000 2.295 217 L HA 0.370 4.710 4.340 -0.001 0.000 0.285 217 L C 0.030 176.941 176.870 0.068 0.000 1.035 217 L CA -0.469 54.473 54.840 0.170 0.000 0.806 217 L CB 1.044 43.197 42.059 0.157 0.000 1.214 217 L HN 0.819 nan 8.230 nan 0.000 0.426 218 E N 1.187 121.412 120.200 0.041 0.000 2.297 218 E HA -0.245 4.104 4.350 -0.001 0.000 0.228 218 E C -0.233 176.365 176.600 -0.003 0.000 1.213 218 E CA 0.786 57.192 56.400 0.011 0.000 0.712 218 E CB -1.067 28.632 29.700 -0.002 0.000 1.202 218 E HN 0.703 nan 8.360 nan 0.000 0.376 219 E N 0.058 120.266 120.200 0.013 0.000 2.191 219 E HA 0.398 4.748 4.350 -0.001 0.000 0.278 219 E C 0.731 177.347 176.600 0.026 0.000 0.972 219 E CA 0.376 56.761 56.400 -0.025 0.000 0.804 219 E CB 0.864 30.556 29.700 -0.013 0.000 1.110 219 E HN 0.121 nan 8.360 nan 0.000 0.394 220 S N 4.032 119.739 115.700 0.011 0.000 2.589 220 S HA 0.204 4.674 4.470 -0.001 0.000 0.235 220 S C -0.112 174.653 174.600 0.275 0.000 1.051 220 S CA -0.762 57.525 58.200 0.145 0.000 0.978 220 S CB 0.174 63.488 63.200 0.189 0.000 0.929 220 S HN 0.608 nan 8.310 nan 0.000 0.523 221 W N 0.494 121.865 121.300 0.118 0.000 3.248 221 W HA 0.684 5.344 4.660 -0.001 0.000 0.311 221 W C -1.988 174.657 176.519 0.209 0.000 1.258 221 W CA -1.619 55.795 57.345 0.114 0.000 1.191 221 W CB 0.237 29.715 29.460 0.030 0.000 1.389 221 W HN 0.175 nan 8.180 nan 0.000 0.561 222 Y N 0.073 120.556 120.300 0.305 0.000 2.638 222 Y HA 0.797 5.347 4.550 -0.001 0.000 0.335 222 Y C -1.777 174.311 175.900 0.314 0.000 1.155 222 Y CA -1.809 56.409 58.100 0.196 0.000 1.046 222 Y CB 1.400 39.880 38.460 0.033 0.000 1.303 222 Y HN 0.375 nan 8.280 nan 0.000 0.460 223 L N 2.462 123.855 121.223 0.283 0.000 2.325 223 L HA 0.840 5.180 4.340 -0.001 0.000 0.278 223 L C -0.261 176.654 176.870 0.075 0.000 1.023 223 L CA -1.198 53.702 54.840 0.101 0.000 0.811 223 L CB 2.038 44.191 42.059 0.157 0.000 1.249 223 L HN 0.957 nan 8.230 nan 0.000 0.431 224 A N 2.367 125.139 122.820 -0.081 0.000 3.308 224 A HA 0.664 4.983 4.320 -0.001 0.000 0.275 224 A C 0.454 177.938 177.584 -0.166 0.000 0.950 224 A CA 0.180 52.125 52.037 -0.153 0.000 0.987 224 A CB 0.212 18.932 19.000 -0.467 0.000 1.146 224 A HN 1.026 nan 8.150 nan 0.000 0.488 225 G N 0.505 109.257 108.800 -0.081 0.000 2.742 225 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.255 225 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.255 225 G C 0.764 175.633 174.900 -0.051 0.000 1.322 225 G CA 0.323 45.388 45.100 -0.059 0.000 0.967 225 G HN 0.295 nan 8.290 nan 0.000 0.556 226 E N 1.407 121.578 120.200 -0.047 0.000 2.112 226 E HA 0.295 4.644 4.350 -0.001 0.000 0.190 226 E C 1.853 178.416 176.600 -0.061 0.000 0.979 226 E CA 0.975 57.349 56.400 -0.043 0.000 0.814 226 E CB -0.521 29.164 29.700 -0.025 0.000 0.762 226 E HN 1.100 nan 8.360 nan 0.000 0.460 227 A N 2.019 124.795 122.820 -0.074 0.000 2.524 227 A HA 0.144 4.464 4.320 -0.001 0.000 0.250 227 A C 0.353 177.846 177.584 -0.150 0.000 1.078 227 A CA 0.124 52.097 52.037 -0.106 0.000 0.761 227 A CB -0.147 18.793 19.000 -0.101 0.000 1.012 227 A HN 0.057 nan 8.150 nan 0.000 0.500 228 R N 2.744 123.153 120.500 -0.152 0.000 2.343 228 R HA 0.613 4.952 4.340 -0.001 0.000 0.320 228 R C -1.582 174.597 176.300 -0.201 0.000 0.956 228 R CA -0.428 55.576 56.100 -0.159 0.000 0.836 228 R CB 0.544 30.765 30.300 -0.132 0.000 1.151 228 R HN 0.639 nan 8.270 nan 0.000 0.450 229 L N 2.769 123.804 121.223 -0.313 0.000 2.334 229 L HA 0.495 4.835 4.340 -0.001 0.000 0.273 229 L C 0.009 176.839 176.870 -0.068 0.000 1.013 229 L CA -0.669 53.967 54.840 -0.340 0.000 0.816 229 L CB 2.322 43.941 42.059 -0.734 0.000 1.278 229 L HN 0.620 nan 8.230 nan 0.000 0.431 230 T N 1.683 116.251 114.554 0.024 0.000 2.882 230 T HA 0.621 4.971 4.350 -0.001 0.000 0.287 230 T C -0.396 174.431 174.700 0.210 0.000 0.992 230 T CA -0.388 61.794 62.100 0.137 0.000 1.076 230 T CB 1.395 70.323 68.868 0.099 0.000 0.961 230 T HN 0.254 nan 8.240 nan 0.000 0.490 231 V N 2.845 122.897 119.914 0.231 0.000 2.709 231 V HA 0.409 4.528 4.120 -0.001 0.000 0.308 231 V C -0.033 176.163 176.094 0.171 0.000 1.062 231 V CA -1.043 61.401 62.300 0.240 0.000 0.901 231 V CB 2.035 34.014 31.823 0.259 0.000 1.003 231 V HN 0.705 nan 8.190 nan 0.000 0.425 232 V N 7.204 127.212 119.914 0.157 0.000 2.479 232 V HA 0.355 4.475 4.120 -0.001 0.000 0.281 232 V C -2.128 173.998 176.094 0.054 0.000 1.031 232 V CA -1.432 60.924 62.300 0.094 0.000 1.038 232 V CB 1.427 33.298 31.823 0.081 0.000 0.981 232 V HN 0.836 nan 8.190 nan 0.000 0.478 233 P HA 0.281 nan 4.420 nan 0.000 0.276 233 P C -0.797 176.478 177.300 -0.042 0.000 1.253 233 P CA 0.173 63.280 63.100 0.013 0.000 0.766 233 P CB 0.962 32.673 31.700 0.019 0.000 0.845 234 V N 0.872 120.747 119.914 -0.065 0.000 3.001 234 V HA 0.871 4.991 4.120 -0.001 0.000 0.314 234 V C -0.033 176.006 176.094 -0.091 0.000 1.099 234 V CA -0.940 61.271 62.300 -0.149 0.000 0.989 234 V CB 1.880 33.493 31.823 -0.349 0.000 1.040 234 V HN 0.566 nan 8.190 nan 0.000 0.434 235 S N 0.644 116.272 115.700 -0.119 0.000 2.747 235 S HA 0.465 4.935 4.470 -0.001 0.000 0.300 235 S C 0.840 175.361 174.600 -0.132 0.000 1.121 235 S CA 0.207 58.358 58.200 -0.081 0.000 0.995 235 S CB 1.602 64.764 63.200 -0.064 0.000 1.113 235 S HN 1.020 nan 8.310 nan 0.000 0.547 236 E N 0.233 120.382 120.200 -0.085 0.000 2.085 236 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 236 E C 1.350 177.869 176.600 -0.135 0.000 0.994 236 E CA 1.351 57.684 56.400 -0.112 0.000 0.801 236 E CB -0.081 29.607 29.700 -0.020 0.000 0.743 236 E HN 0.648 nan 8.360 nan 0.000 0.453 237 E N 0.677 120.821 120.200 -0.093 0.000 2.106 237 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 237 E C 1.911 178.452 176.600 -0.099 0.000 0.984 237 E CA 0.907 57.260 56.400 -0.079 0.000 0.806 237 E CB -0.147 29.522 29.700 -0.052 0.000 0.750 237 E HN 0.431 nan 8.360 nan 0.000 0.458 238 E N 0.313 120.438 120.200 -0.125 0.000 2.110 238 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 238 E C 2.163 178.657 176.600 -0.176 0.000 0.988 238 E CA 1.028 57.342 56.400 -0.144 0.000 0.804 238 E CB 0.057 29.650 29.700 -0.178 0.000 0.745 238 E HN 0.022 nan 8.360 nan 0.000 0.458 239 V N 1.099 120.853 119.914 -0.266 0.000 2.307 239 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 239 V C 2.428 178.414 176.094 -0.180 0.000 1.045 239 V CA 1.818 63.932 62.300 -0.309 0.000 1.024 239 V CB -0.484 30.924 31.823 -0.692 0.000 0.651 239 V HN 0.207 nan 8.190 nan 0.000 0.449 240 R N 0.023 120.426 120.500 -0.161 0.000 2.094 240 R HA -0.262 4.078 4.340 -0.001 0.000 0.239 240 R C 2.388 178.656 176.300 -0.054 0.000 1.137 240 R CA 2.249 58.290 56.100 -0.098 0.000 0.943 240 R CB -0.289 29.967 30.300 -0.074 0.000 0.850 240 R HN 0.488 nan 8.270 nan 0.000 0.433 241 E N 0.306 120.478 120.200 -0.047 0.000 2.110 241 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 241 E C 1.616 178.222 176.600 0.010 0.000 0.988 241 E CA 1.676 58.065 56.400 -0.018 0.000 0.804 241 E CB -0.240 29.447 29.700 -0.022 0.000 0.745 241 E HN 0.447 nan 8.360 nan 0.000 0.458 242 A N 0.138 122.975 122.820 0.028 0.000 1.933 242 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 242 A C 2.305 179.935 177.584 0.077 0.000 1.175 242 A CA 1.324 53.414 52.037 0.088 0.000 0.628 242 A CB -0.613 18.524 19.000 0.228 0.000 0.814 242 A HN 0.329 nan 8.150 nan 0.000 0.444 243 L N -0.855 120.392 121.223 0.039 0.000 2.056 243 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 243 L C 2.518 179.485 176.870 0.161 0.000 1.078 243 L CA 0.893 55.767 54.840 0.056 0.000 0.749 243 L CB -0.514 41.491 42.059 -0.090 0.000 0.901 243 L HN 0.220 nan 8.230 nan 0.000 0.433 244 V N -0.163 119.794 119.914 0.072 0.000 2.332 244 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 244 V C 2.634 178.756 176.094 0.046 0.000 1.055 244 V CA 1.819 64.150 62.300 0.052 0.000 1.038 244 V CB -0.550 31.282 31.823 0.015 0.000 0.651 244 V HN 0.371 nan 8.190 nan 0.000 0.450 245 R N -0.160 120.367 120.500 0.045 0.000 2.189 245 R HA -0.054 4.285 4.340 -0.001 0.000 0.223 245 R C 2.136 178.455 176.300 0.031 0.000 1.092 245 R CA 1.260 57.379 56.100 0.030 0.000 0.989 245 R CB -0.202 30.117 30.300 0.032 0.000 0.876 245 R HN 0.446 nan 8.270 nan 0.000 0.457 246 S N -1.531 114.214 115.700 0.075 0.000 2.556 246 S HA 0.224 4.694 4.470 -0.001 0.000 0.216 246 S C 0.689 175.250 174.600 -0.064 0.000 0.970 246 S CA 0.514 58.750 58.200 0.060 0.000 0.912 246 S CB 1.273 64.584 63.200 0.184 0.000 0.790 246 S HN 0.613 nan 8.310 nan 0.000 0.504 247 G N 0.686 109.449 108.800 -0.063 0.000 2.135 247 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.183 247 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.183 247 G C -0.338 174.391 174.900 -0.285 0.000 1.004 247 G CA -0.586 44.407 45.100 -0.178 0.000 0.677 247 G HN 0.433 nan 8.290 nan 0.000 0.512 248 Y N -0.045 120.220 120.300 -0.058 0.000 2.419 248 Y HA 0.640 5.190 4.550 -0.001 0.000 0.328 248 Y C 0.714 176.565 175.900 -0.083 0.000 1.162 248 Y CA -0.748 57.308 58.100 -0.074 0.000 1.174 248 Y CB 1.355 39.773 38.460 -0.070 0.000 1.228 248 Y HN 0.067 nan 8.280 nan 0.000 0.473 249 K N 1.820 122.260 120.400 0.066 0.000 2.234 249 K HA 0.482 4.802 4.320 -0.001 0.000 0.277 249 K C -1.446 175.123 176.600 -0.051 0.000 1.038 249 K CA -0.500 55.777 56.287 -0.017 0.000 0.888 249 K CB 0.765 33.223 32.500 -0.070 0.000 1.091 249 K HN 0.510 nan 8.250 nan 0.000 0.467 250 V N 6.638 126.511 119.914 -0.068 0.000 2.405 250 V HA 0.112 4.231 4.120 -0.001 0.000 0.264 250 V C 1.243 177.229 176.094 -0.180 0.000 1.048 250 V CA -0.271 61.961 62.300 -0.113 0.000 0.966 250 V CB 0.839 32.616 31.823 -0.077 0.000 1.015 250 V HN 0.799 nan 8.190 nan 0.000 0.477 251 R N 2.329 122.637 120.500 -0.320 0.000 2.156 251 R HA 0.208 4.547 4.340 -0.001 0.000 0.207 251 R C 0.046 176.196 176.300 -0.250 0.000 1.040 251 R CA 0.386 56.198 56.100 -0.481 0.000 1.013 251 R CB 0.201 29.763 30.300 -1.231 0.000 0.931 251 R HN 0.754 nan 8.270 nan 0.000 0.465 252 D N -0.648 119.702 120.400 -0.084 0.000 2.886 252 D HA 0.330 4.969 4.640 -0.001 0.000 0.216 252 D C -1.984 174.388 176.300 0.122 0.000 1.256 252 D CA -0.557 53.514 54.000 0.118 0.000 0.844 252 D CB 1.432 42.454 40.800 0.371 0.000 1.669 252 D HN -0.177 nan 8.370 nan 0.000 0.513 253 L N 3.184 124.500 121.223 0.155 0.000 2.555 253 L HA 0.556 4.896 4.340 -0.001 0.000 0.264 253 L C -1.466 175.558 176.870 0.258 0.000 0.972 253 L CA -0.122 54.820 54.840 0.170 0.000 0.876 253 L CB 1.298 43.396 42.059 0.066 0.000 1.216 253 L HN 0.457 nan 8.230 nan 0.000 0.415 254 R N 2.229 122.977 120.500 0.413 0.000 2.778 254 R HA 0.882 5.221 4.340 -0.001 0.000 0.277 254 R C -0.773 175.888 176.300 0.603 0.000 0.977 254 R CA -0.768 55.621 56.100 0.481 0.000 0.950 254 R CB 2.240 32.850 30.300 0.518 0.000 1.165 254 R HN 0.513 nan 8.270 nan 0.000 0.474 255 T N 1.619 116.453 114.554 0.467 0.000 2.824 255 T HA 0.262 4.612 4.350 -0.001 0.000 0.282 255 T C -1.665 173.080 174.700 0.074 0.000 0.993 255 T CA -0.526 61.745 62.100 0.284 0.000 0.967 255 T CB 0.757 69.713 68.868 0.147 0.000 0.960 255 T HN 0.398 nan 8.240 nan 0.000 0.441 256 Y N 4.105 124.111 120.300 -0.491 0.000 2.335 256 Y HA 0.617 5.166 4.550 -0.001 0.000 0.338 256 Y C -0.685 174.954 175.900 -0.434 0.000 0.977 256 Y CA -1.245 56.346 58.100 -0.850 0.000 1.114 256 Y CB 0.588 37.874 38.460 -1.956 0.000 1.182 256 Y HN 0.553 nan 8.280 nan 0.000 0.463 257 I N 7.804 127.881 120.570 -0.822 0.000 2.312 257 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 257 I C -0.085 175.575 176.117 -0.762 0.000 1.031 257 I CA -0.595 60.360 61.300 -0.576 0.000 1.293 257 I CB 0.940 38.723 38.000 -0.362 0.000 1.403 257 I HN 0.657 nan 8.210 nan 0.000 0.484 258 M N 9.845 129.203 119.600 -0.403 0.000 2.303 258 M HA 0.166 4.645 4.480 -0.001 0.000 0.350 258 M C -2.232 173.929 176.300 -0.231 0.000 1.518 258 M CA -0.979 54.175 55.300 -0.244 0.000 1.070 258 M CB -0.070 32.460 32.600 -0.116 0.000 1.910 258 M HN 0.231 nan 8.290 nan 0.000 0.458 259 P HA 0.259 nan 4.420 nan 0.000 0.277 259 P C -0.322 176.927 177.300 -0.086 0.000 1.240 259 P CA -0.314 62.725 63.100 -0.101 0.000 0.798 259 P CB 0.638 32.350 31.700 0.019 0.000 0.979 260 A N 1.937 124.746 122.820 -0.018 0.000 1.978 260 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 260 A C 1.832 179.413 177.584 -0.005 0.000 1.170 260 A CA 1.718 53.746 52.037 -0.014 0.000 0.636 260 A CB -1.587 17.419 19.000 0.011 0.000 0.810 260 A HN 0.819 nan 8.150 nan 0.000 0.448 261 H N -1.137 117.912 119.070 -0.036 0.000 2.555 261 H HA 0.206 4.761 4.556 -0.001 0.000 0.269 261 H C 1.196 176.503 175.328 -0.035 0.000 0.988 261 H CA 0.914 56.944 56.048 -0.031 0.000 1.178 261 H CB -0.265 29.482 29.762 -0.025 0.000 1.373 261 H HN 0.458 nan 8.280 nan 0.000 0.588 262 L N 0.426 121.327 121.223 -0.537 0.000 2.693 262 L HA 0.128 4.468 4.340 -0.001 0.000 0.235 262 L C 0.443 177.175 176.870 -0.230 0.000 1.127 262 L CA -0.066 54.521 54.840 -0.422 0.000 0.914 262 L CB 0.370 42.173 42.059 -0.425 0.000 1.193 262 L HN 0.059 nan 8.230 nan 0.000 0.502 263 Q N 1.152 120.850 119.800 -0.170 0.000 2.441 263 Q HA 0.102 4.442 4.340 -0.001 0.000 0.234 263 Q C 0.739 176.686 176.000 -0.088 0.000 1.078 263 Q CA -0.026 55.700 55.803 -0.129 0.000 0.907 263 Q CB 0.643 29.319 28.738 -0.104 0.000 1.269 263 Q HN 0.211 nan 8.270 nan 0.000 0.502 264 T N -0.273 114.225 114.554 -0.094 0.000 3.092 264 T HA 0.367 4.716 4.350 -0.001 0.000 0.258 264 T C 1.146 175.841 174.700 -0.009 0.000 1.031 264 T CA 0.071 62.139 62.100 -0.054 0.000 0.925 264 T CB 0.289 69.112 68.868 -0.074 0.000 1.036 264 T HN 0.755 nan 8.240 nan 0.000 0.544 265 G N 1.401 110.206 108.800 0.009 0.000 2.159 265 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.256 265 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.256 265 G C 0.886 175.900 174.900 0.190 0.000 0.977 265 G CA 0.481 45.658 45.100 0.129 0.000 0.652 265 G HN 1.238 nan 8.290 nan 0.000 0.531 266 V N -1.975 117.965 119.914 0.044 0.000 3.235 266 V HA 0.476 4.596 4.120 -0.001 0.000 0.259 266 V C 0.580 176.665 176.094 -0.015 0.000 1.133 266 V CA 1.554 63.894 62.300 0.066 0.000 1.128 266 V CB -0.339 31.460 31.823 -0.039 0.000 0.757 266 V HN 0.865 nan 8.190 nan 0.000 0.469 267 D N -0.646 119.510 120.400 -0.406 0.000 2.865 267 D HA 0.231 4.871 4.640 -0.001 0.000 0.343 267 D C -0.894 174.699 176.300 -1.177 0.000 1.372 267 D CA 0.192 53.584 54.000 -1.013 0.000 0.862 267 D CB 0.102 40.636 40.800 -0.443 0.000 1.425 267 D HN 0.141 nan 8.370 nan 0.000 0.501 268 D N -0.185 119.532 120.400 -1.138 0.000 2.696 268 D HA 0.176 4.815 4.640 -0.001 0.000 0.269 268 D C -0.193 175.907 176.300 -0.333 0.000 1.319 268 D CA -0.454 53.174 54.000 -0.619 0.000 0.826 268 D CB -0.074 40.413 40.800 -0.521 0.000 1.086 268 D HN 0.281 nan 8.370 nan 0.000 0.481 269 V N 1.142 120.878 119.914 -0.297 0.000 2.585 269 V HA 0.055 4.174 4.120 -0.001 0.000 0.296 269 V C 0.850 176.871 176.094 -0.123 0.000 1.035 269 V CA 0.262 62.461 62.300 -0.168 0.000 1.084 269 V CB 1.125 32.853 31.823 -0.158 0.000 0.953 269 V HN 0.050 nan 8.190 nan 0.000 0.483 270 K N 4.949 125.305 120.400 -0.074 0.000 2.308 270 K HA 0.387 4.707 4.320 -0.001 0.000 0.197 270 K C 0.542 177.100 176.600 -0.070 0.000 1.049 270 K CA 0.985 57.230 56.287 -0.070 0.000 0.991 270 K CB 0.701 33.172 32.500 -0.050 0.000 0.836 270 K HN 0.888 nan 8.250 nan 0.000 0.500 271 G N -0.189 108.595 108.800 -0.027 0.000 2.559 271 G HA2 0.456 4.415 3.960 -0.001 0.000 0.291 271 G HA3 0.456 4.415 3.960 -0.001 0.000 0.291 271 G C -1.709 173.234 174.900 0.071 0.000 1.424 271 G CA -0.565 44.526 45.100 -0.015 0.000 0.786 271 G HN -0.162 nan 8.290 nan 0.000 0.485 272 V N 0.484 120.436 119.914 0.064 0.000 2.604 272 V HA 0.704 4.823 4.120 -0.001 0.000 0.305 272 V C -0.627 175.568 176.094 0.169 0.000 1.043 272 V CA -0.728 61.630 62.300 0.097 0.000 0.888 272 V CB 1.247 33.141 31.823 0.118 0.000 0.995 272 V HN 0.846 nan 8.190 nan 0.000 0.429 273 F N 3.104 123.196 119.950 0.236 0.000 2.458 273 F HA 0.859 5.386 4.527 -0.001 0.000 0.330 273 F C -1.113 174.951 175.800 0.441 0.000 1.082 273 F CA -1.617 56.574 58.000 0.318 0.000 0.995 273 F CB 1.267 40.363 39.000 0.160 0.000 1.170 273 F HN 0.396 nan 8.300 nan 0.000 0.478 274 F N 2.691 122.979 119.950 0.564 0.000 2.493 274 F HA 0.811 5.337 4.527 -0.001 0.000 0.329 274 F C -1.206 174.776 175.800 0.304 0.000 1.126 274 F CA -1.050 57.118 58.000 0.280 0.000 0.937 274 F CB 1.364 40.363 39.000 -0.002 0.000 1.146 274 F HN 0.923 nan 8.300 nan 0.000 0.442 275 A N 5.633 128.138 122.820 -0.526 0.000 2.330 275 A HA 0.550 4.869 4.320 -0.001 0.000 0.313 275 A C -2.289 174.902 177.584 -0.656 0.000 1.124 275 A CA -0.459 51.338 52.037 -0.399 0.000 0.774 275 A CB 0.557 19.485 19.000 -0.120 0.000 1.198 275 A HN 0.833 nan 8.150 nan 0.000 0.465 276 W N 3.477 124.445 121.300 -0.554 0.000 2.294 276 W HA 0.682 5.341 4.660 -0.001 0.000 0.314 276 W C -0.532 175.890 176.519 -0.162 0.000 1.044 276 W CA -1.230 55.923 57.345 -0.320 0.000 1.284 276 W CB 0.910 30.308 29.460 -0.104 0.000 1.231 276 W HN 0.940 nan 8.180 nan 0.000 0.419 277 A N 5.317 128.193 122.820 0.095 0.000 2.401 277 A HA 0.661 4.981 4.320 -0.001 0.000 0.310 277 A C -1.374 176.289 177.584 0.132 0.000 1.075 277 A CA -0.768 51.228 52.037 -0.067 0.000 0.746 277 A CB 1.870 20.664 19.000 -0.344 0.000 1.277 277 A HN 0.618 nan 8.150 nan 0.000 0.425 278 Q N 1.515 121.372 119.800 0.096 0.000 2.333 278 Q HA 0.400 4.739 4.340 -0.001 0.000 0.268 278 Q C -0.612 175.427 176.000 0.065 0.000 1.007 278 Q CA -0.617 55.186 55.803 -0.000 0.000 0.810 278 Q CB 1.223 29.815 28.738 -0.243 0.000 1.264 278 Q HN 0.708 nan 8.270 nan 0.000 0.452 279 K N 3.041 123.424 120.400 -0.029 0.000 2.412 279 K HA 0.135 4.455 4.320 -0.001 0.000 0.281 279 K C -0.763 175.705 176.600 -0.220 0.000 1.027 279 K CA -0.317 55.773 56.287 -0.329 0.000 0.989 279 K CB 0.668 32.952 32.500 -0.360 0.000 0.935 279 K HN 0.473 nan 8.250 nan 0.000 0.475 280 V N 3.657 123.435 119.914 -0.227 0.000 2.740 280 V HA 0.421 4.540 4.120 -0.001 0.000 0.303 280 V C 0.886 176.908 176.094 -0.120 0.000 1.054 280 V CA 1.108 63.323 62.300 -0.143 0.000 1.106 280 V CB 0.591 32.341 31.823 -0.122 0.000 0.957 280 V HN 1.108 nan 8.190 nan 0.000 0.486 281 G N 0.000 108.750 108.800 -0.084 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925