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 3e35_1_A DATA FIRST_RESID 3 DATA SEQUENCE DPQDLYTWEP KGLAVVDXAL AQESAGLVXL YHFDGYIDAG ETGDQIVDQV DATA SEQUENCE LDSLPHQVVA RFDHDRLVDY RARRPLLTFK RDTWSDYEEP TIEVRLVQDA DATA SEQUENCE TGAPFLFLSG PEPDVEWERF AAAVGQIVER LGVRLSVSFH GIPXGVPHTR DATA SEQUENCE PVGITPHGSR TDLVPXXXXX FEEAQVPGSA EALVEYRLAQ AGHDVLGVAA DATA SEQUENCE HVPHYVARSA YPDAALTVLE AITAATGLVL PGIAHSLRTD AHRTQTEIDR DATA SEQUENCE QIQEGDEELI ALVQGLEHQY DAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.314 176.300 0.024 0.000 2.045 3 D CA 0.000 54.009 54.000 0.015 0.000 0.868 3 D CB 0.000 40.816 40.800 0.027 0.000 0.688 4 P HA -0.008 nan 4.420 nan 0.000 0.223 4 P C 1.272 178.607 177.300 0.057 0.000 1.151 4 P CA 1.373 64.528 63.100 0.091 0.000 0.787 4 P CB 0.052 31.821 31.700 0.115 0.000 0.788 5 Q N -0.010 119.764 119.800 -0.042 0.000 2.224 5 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 5 Q C 1.136 176.871 176.000 -0.442 0.000 0.970 5 Q CA 1.204 56.831 55.803 -0.294 0.000 0.865 5 Q CB -0.426 28.195 28.738 -0.196 0.000 0.922 5 Q HN 0.130 nan 8.270 nan 0.000 0.445 6 D N 0.194 120.471 120.400 -0.205 0.000 2.309 6 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 6 D C 1.312 177.524 176.300 -0.146 0.000 0.968 6 D CA 0.748 54.649 54.000 -0.164 0.000 0.882 6 D CB 0.055 40.815 40.800 -0.067 0.000 0.918 6 D HN 0.358 nan 8.370 nan 0.000 0.503 7 L N -0.524 120.649 121.223 -0.082 0.000 2.478 7 L HA 0.015 4.355 4.340 -0.000 0.000 0.223 7 L C 0.084 176.965 176.870 0.017 0.000 1.140 7 L CA 0.214 55.110 54.840 0.094 0.000 0.842 7 L CB -0.165 42.114 42.059 0.366 0.000 0.953 7 L HN 0.112 nan 8.230 nan 0.000 0.452 8 Y N -2.788 117.306 120.300 -0.344 0.000 2.638 8 Y HA 0.645 5.196 4.550 0.001 0.000 0.335 8 Y C -0.449 175.154 175.900 -0.496 0.000 1.155 8 Y CA -1.504 56.241 58.100 -0.592 0.000 1.046 8 Y CB 0.945 38.667 38.460 -1.231 0.000 1.303 8 Y HN -0.131 nan 8.280 nan 0.000 0.460 9 T N -2.627 111.720 114.554 -0.345 0.000 2.901 9 T HA 0.594 4.944 4.350 -0.000 0.000 0.293 9 T C -1.588 172.984 174.700 -0.214 0.000 1.084 9 T CA -0.815 61.097 62.100 -0.313 0.000 1.008 9 T CB 1.522 70.313 68.868 -0.128 0.000 1.170 9 T HN 0.750 nan 8.240 nan 0.000 0.509 10 W N 0.610 121.936 121.300 0.043 0.000 2.496 10 W HA 0.533 5.193 4.660 -0.001 0.000 0.327 10 W C 0.262 176.802 176.519 0.035 0.000 1.086 10 W CA -0.737 56.642 57.345 0.055 0.000 1.222 10 W CB 1.225 30.712 29.460 0.046 0.000 1.304 10 W HN 0.469 nan 8.180 nan 0.000 0.547 11 E N 3.276 123.659 120.200 0.305 0.000 2.130 11 E HA 0.119 4.469 4.350 -0.000 0.000 0.284 11 E C -1.661 175.036 176.600 0.161 0.000 1.018 11 E CA -1.828 54.684 56.400 0.187 0.000 0.817 11 E CB 1.233 31.022 29.700 0.148 0.000 1.078 11 E HN 0.108 nan 8.360 nan 0.000 0.396 12 P HA -0.147 nan 4.420 nan 0.000 0.215 12 P C 0.994 178.317 177.300 0.040 0.000 1.153 12 P CA 1.357 64.493 63.100 0.060 0.000 0.853 12 P CB 0.420 32.145 31.700 0.042 0.000 0.788 13 K N -0.694 119.734 120.400 0.047 0.000 2.009 13 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 13 K C 2.402 179.024 176.600 0.037 0.000 1.049 13 K CA 1.820 58.128 56.287 0.035 0.000 0.929 13 K CB -1.272 31.250 32.500 0.037 0.000 0.714 13 K HN 0.161 nan 8.250 nan 0.000 0.440 14 G N 1.669 110.506 108.800 0.062 0.000 2.418 14 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 14 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 14 G C 1.490 176.423 174.900 0.054 0.000 1.158 14 G CA 0.404 45.545 45.100 0.069 0.000 0.771 14 G HN 0.124 nan 8.290 nan 0.000 0.545 15 L N 0.478 121.732 121.223 0.052 0.000 2.046 15 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 15 L C 3.348 180.184 176.870 -0.057 0.000 1.077 15 L CA 1.395 56.217 54.840 -0.030 0.000 0.747 15 L CB -0.389 41.601 42.059 -0.114 0.000 0.896 15 L HN 0.339 nan 8.230 nan 0.000 0.432 16 A N -0.682 122.117 122.820 -0.035 0.000 1.883 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 16 A C 2.195 179.766 177.584 -0.022 0.000 1.186 16 A CA 2.065 54.082 52.037 -0.033 0.000 0.624 16 A CB -0.893 18.096 19.000 -0.018 0.000 0.822 16 A HN 0.304 nan 8.150 nan 0.000 0.444 17 V N -0.453 119.456 119.914 -0.007 0.000 2.358 17 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 17 V C 2.584 178.676 176.094 -0.002 0.000 1.047 17 V CA 1.868 64.167 62.300 -0.001 0.000 1.035 17 V CB -0.766 31.061 31.823 0.007 0.000 0.658 17 V HN 0.376 nan 8.190 nan 0.000 0.452 18 V N -0.368 119.545 119.914 -0.001 0.000 2.282 18 V HA -0.218 3.901 4.120 -0.000 0.000 0.249 18 V C 1.251 177.333 176.094 -0.020 0.000 1.057 18 V CA 1.498 63.796 62.300 -0.003 0.000 1.032 18 V CB -0.611 31.214 31.823 0.003 0.000 0.645 18 V HN 0.551 nan 8.190 nan 0.000 0.447 22 L N 0.647 121.873 121.223 0.005 0.000 2.046 22 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 22 L C 2.973 179.843 176.870 0.001 0.000 1.077 22 L CA 1.557 56.399 54.840 0.003 0.000 0.747 22 L CB -0.482 41.573 42.059 -0.007 0.000 0.896 22 L HN 0.543 nan 8.230 nan 0.000 0.432 23 A N -0.546 122.271 122.820 -0.005 0.000 1.930 23 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 23 A C 2.194 179.778 177.584 0.000 0.000 1.175 23 A CA 1.202 53.236 52.037 -0.005 0.000 0.627 23 A CB -0.227 18.767 19.000 -0.009 0.000 0.815 23 A HN 0.415 nan 8.150 nan 0.000 0.443 24 Q N -0.646 119.156 119.800 0.003 0.000 2.398 24 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 24 Q C 0.047 176.053 176.000 0.010 0.000 0.932 24 Q CA 0.622 56.429 55.803 0.006 0.000 0.916 24 Q CB 0.151 28.894 28.738 0.008 0.000 1.024 24 Q HN 0.787 nan 8.270 nan 0.000 0.504 25 E N 0.290 120.498 120.200 0.013 0.000 2.316 25 E HA 0.158 4.508 4.350 -0.000 0.000 0.254 25 E C 0.291 176.901 176.600 0.017 0.000 0.902 25 E CA -0.075 56.335 56.400 0.017 0.000 0.801 25 E CB 0.960 30.674 29.700 0.023 0.000 1.270 25 E HN 0.071 nan 8.360 nan 0.000 0.414 26 S N 2.712 118.420 115.700 0.014 0.000 2.370 26 S HA -0.260 4.210 4.470 -0.000 0.000 0.226 26 S C 2.137 176.748 174.600 0.018 0.000 1.033 26 S CA 1.008 59.216 58.200 0.014 0.000 1.011 26 S CB -0.297 62.909 63.200 0.010 0.000 0.852 26 S HN 0.546 nan 8.310 nan 0.000 0.457 27 A N 2.234 125.067 122.820 0.020 0.000 2.009 27 A HA 0.279 4.599 4.320 -0.000 0.000 0.222 27 A C 1.734 179.338 177.584 0.032 0.000 1.175 27 A CA 1.724 53.776 52.037 0.025 0.000 0.651 27 A CB -1.724 17.291 19.000 0.025 0.000 0.815 27 A HN 1.856 nan 8.150 nan 0.000 0.459 28 G N -2.650 106.170 108.800 0.034 0.000 2.741 28 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.222 28 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.222 28 G C -0.386 174.546 174.900 0.054 0.000 1.364 28 G CA -0.228 44.896 45.100 0.040 0.000 0.866 28 G HN 0.896 nan 8.290 nan 0.000 0.555 29 L N -0.434 120.828 121.223 0.064 0.000 2.332 29 L HA 0.803 5.143 4.340 -0.000 0.000 0.269 29 L C 1.292 178.223 176.870 0.102 0.000 1.016 29 L CA -0.886 54.010 54.840 0.094 0.000 0.809 29 L CB 1.466 43.588 42.059 0.106 0.000 1.280 29 L HN 1.061 nan 8.230 nan 0.000 0.447 33 Y N 0.209 120.387 120.300 -0.204 0.000 2.534 33 Y HA 0.889 5.439 4.550 0.000 0.000 0.345 33 Y C -0.857 174.587 175.900 -0.759 0.000 1.031 33 Y CA -1.068 56.708 58.100 -0.540 0.000 1.022 33 Y CB 1.765 39.926 38.460 -0.497 0.000 1.292 33 Y HN 0.679 nan 8.280 nan 0.000 0.459 34 H N 3.249 121.668 119.070 -1.085 0.000 3.155 34 H HA 0.407 4.963 4.556 0.000 0.000 0.328 34 H C -2.274 172.560 175.328 -0.823 0.000 1.059 34 H CA -0.653 54.750 56.048 -1.075 0.000 1.378 34 H CB 1.067 30.107 29.762 -1.203 0.000 1.998 34 H HN 0.603 nan 8.280 nan 0.000 0.480 35 F N 1.722 121.183 119.950 -0.815 0.000 2.440 35 F HA 0.215 4.742 4.527 -0.000 0.000 0.328 35 F C 0.695 176.117 175.800 -0.629 0.000 1.070 35 F CA -0.831 56.829 58.000 -0.566 0.000 1.011 35 F CB 0.815 39.564 39.000 -0.417 0.000 1.226 35 F HN 0.439 nan 8.300 nan 0.000 0.491 36 D N 0.146 120.495 120.400 -0.085 0.000 2.359 36 D HA 0.494 5.134 4.640 -0.000 0.000 0.230 36 D C 0.574 176.855 176.300 -0.032 0.000 1.118 36 D CA 0.138 54.110 54.000 -0.047 0.000 0.844 36 D CB 0.850 41.658 40.800 0.012 0.000 1.059 36 D HN 0.695 nan 8.370 nan 0.000 0.493 37 G N 2.670 111.466 108.800 -0.007 0.000 3.987 37 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 37 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 37 G C -0.598 174.366 174.900 0.107 0.000 0.871 37 G CA -0.368 44.749 45.100 0.028 0.000 0.881 37 G HN 0.436 nan 8.290 nan 0.000 0.674 38 Y N 0.902 121.171 120.300 -0.052 0.000 2.730 38 Y HA 0.772 5.322 4.550 0.000 0.000 0.325 38 Y C 0.407 176.303 175.900 -0.006 0.000 1.132 38 Y CA -2.217 55.859 58.100 -0.039 0.000 1.206 38 Y CB 0.842 39.240 38.460 -0.103 0.000 1.390 38 Y HN 0.034 nan 8.280 nan 0.000 0.555 39 I N 2.617 122.635 120.570 -0.920 0.000 2.683 39 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 39 I C -0.630 175.349 176.117 -0.229 0.000 1.175 39 I CA 1.175 62.116 61.300 -0.598 0.000 1.429 39 I CB 0.151 37.648 38.000 -0.839 0.000 1.371 39 I HN 0.490 nan 8.210 nan 0.000 0.569 40 D N 5.954 126.322 120.400 -0.052 0.000 2.934 40 D HA 0.311 4.951 4.640 -0.000 0.000 0.249 40 D C -0.318 176.005 176.300 0.038 0.000 1.293 40 D CA -0.318 53.732 54.000 0.083 0.000 0.812 40 D CB 0.666 41.558 40.800 0.153 0.000 1.439 40 D HN 0.551 nan 8.370 nan 0.000 0.555 41 A N 0.563 123.384 122.820 0.000 0.000 2.540 41 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 41 A C 1.713 179.294 177.584 -0.006 0.000 1.061 41 A CA 0.906 52.923 52.037 -0.035 0.000 0.758 41 A CB -0.109 18.837 19.000 -0.088 0.000 0.991 41 A HN 1.341 nan 8.150 nan 0.000 0.502 42 G N 1.004 109.800 108.800 -0.006 0.000 2.168 42 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 42 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 42 G C 0.201 175.152 174.900 0.084 0.000 0.977 42 G CA 0.686 45.819 45.100 0.055 0.000 0.659 42 G HN 1.509 nan 8.290 nan 0.000 0.533 43 E N -1.386 118.852 120.200 0.064 0.000 2.328 43 E HA -0.245 4.104 4.350 -0.000 0.000 0.233 43 E C 1.451 178.097 176.600 0.076 0.000 1.219 43 E CA 0.694 57.141 56.400 0.077 0.000 0.717 43 E CB -1.615 28.128 29.700 0.072 0.000 1.210 43 E HN 0.610 nan 8.360 nan 0.000 0.381 44 T N -1.324 113.273 114.554 0.071 0.000 2.701 44 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 44 T C 1.833 176.565 174.700 0.053 0.000 1.040 44 T CA 1.404 63.540 62.100 0.060 0.000 1.147 44 T CB -0.203 68.701 68.868 0.060 0.000 0.865 44 T HN 0.526 nan 8.240 nan 0.000 0.426 45 G N 0.639 109.435 108.800 -0.007 0.000 2.394 45 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 45 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 45 G C 1.295 176.182 174.900 -0.021 0.000 1.165 45 G CA 1.112 46.075 45.100 -0.228 0.000 0.784 45 G HN 0.529 nan 8.290 nan 0.000 0.535 46 D N 0.161 120.627 120.400 0.110 0.000 2.149 46 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 46 D C 2.511 178.901 176.300 0.149 0.000 0.990 46 D CA 1.209 55.323 54.000 0.191 0.000 0.839 46 D CB -0.086 40.812 40.800 0.163 0.000 0.948 46 D HN 0.418 nan 8.370 nan 0.000 0.460 47 Q N -0.503 119.357 119.800 0.100 0.000 2.119 47 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 47 Q C 2.352 178.393 176.000 0.068 0.000 0.972 47 Q CA 0.894 56.738 55.803 0.067 0.000 0.847 47 Q CB 0.060 28.817 28.738 0.032 0.000 0.903 47 Q HN 0.467 nan 8.270 nan 0.000 0.433 48 I N -0.351 120.269 120.570 0.082 0.000 2.286 48 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 48 I C 2.146 178.371 176.117 0.181 0.000 1.104 48 I CA 0.606 61.933 61.300 0.045 0.000 1.397 48 I CB -0.173 37.759 38.000 -0.113 0.000 1.072 48 I HN 0.036 nan 8.210 nan 0.000 0.417 49 V N 1.005 121.138 119.914 0.364 0.000 2.282 49 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 49 V C 2.125 178.363 176.094 0.240 0.000 1.057 49 V CA 2.149 64.747 62.300 0.496 0.000 1.032 49 V CB -0.658 31.452 31.823 0.478 0.000 0.645 49 V HN 0.404 nan 8.190 nan 0.000 0.447 50 D N -0.768 119.731 120.400 0.164 0.000 2.104 50 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 50 D C 2.400 178.735 176.300 0.058 0.000 0.994 50 D CA 1.120 55.181 54.000 0.101 0.000 0.830 50 D CB -0.276 40.575 40.800 0.084 0.000 0.959 50 D HN 0.380 nan 8.370 nan 0.000 0.452 51 Q N 0.260 120.084 119.800 0.041 0.000 2.084 51 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 51 Q C 2.504 178.492 176.000 -0.020 0.000 0.978 51 Q CA 0.586 56.395 55.803 0.010 0.000 0.844 51 Q CB -0.481 28.254 28.738 -0.006 0.000 0.898 51 Q HN 0.223 nan 8.270 nan 0.000 0.426 52 V N 1.367 121.234 119.914 -0.078 0.000 2.261 52 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 52 V C 2.456 178.460 176.094 -0.151 0.000 1.047 52 V CA 1.562 63.743 62.300 -0.200 0.000 1.015 52 V CB -0.611 30.868 31.823 -0.573 0.000 0.642 52 V HN 0.283 nan 8.190 nan 0.000 0.446 53 L N -0.162 120.973 121.223 -0.147 0.000 2.141 53 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 53 L C 2.223 179.198 176.870 0.176 0.000 1.094 53 L CA 1.284 56.080 54.840 -0.073 0.000 0.763 53 L CB -0.668 41.350 42.059 -0.068 0.000 0.908 53 L HN 0.388 nan 8.230 nan 0.000 0.437 54 D N -0.848 119.605 120.400 0.088 0.000 2.234 54 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 54 D C 2.076 178.413 176.300 0.062 0.000 0.962 54 D CA 0.990 55.040 54.000 0.083 0.000 0.855 54 D CB 0.194 41.026 40.800 0.054 0.000 0.951 54 D HN 0.190 nan 8.370 nan 0.000 0.500 55 S N -0.538 115.192 115.700 0.049 0.000 2.505 55 S HA 0.225 4.695 4.470 -0.000 0.000 0.216 55 S C 0.875 175.494 174.600 0.032 0.000 1.018 55 S CA -0.201 58.019 58.200 0.032 0.000 0.911 55 S CB 1.214 64.428 63.200 0.024 0.000 0.818 55 S HN 0.067 nan 8.310 nan 0.000 0.497 56 L N 2.468 123.724 121.223 0.056 0.000 2.323 56 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 56 L C -2.674 174.211 176.870 0.025 0.000 1.012 56 L CA -2.618 52.249 54.840 0.044 0.000 0.820 56 L CB 1.766 43.855 42.059 0.050 0.000 1.334 56 L HN -0.124 nan 8.230 nan 0.000 0.427 57 P HA 0.271 nan 4.420 nan 0.000 0.282 57 P C -1.635 175.601 177.300 -0.105 0.000 1.262 57 P CA 0.035 63.059 63.100 -0.128 0.000 0.773 57 P CB 0.649 32.305 31.700 -0.074 0.000 0.879 58 H N 0.015 119.045 119.070 -0.067 0.000 2.960 58 H HA 0.743 5.299 4.556 -0.000 0.000 0.323 58 H C -0.880 174.431 175.328 -0.028 0.000 1.326 58 H CA -0.935 55.066 56.048 -0.078 0.000 1.124 58 H CB 1.341 31.042 29.762 -0.102 0.000 1.853 58 H HN 0.472 nan 8.280 nan 0.000 0.536 59 Q N -0.039 119.868 119.800 0.178 0.000 2.575 59 Q HA 0.569 4.909 4.340 -0.000 0.000 0.290 59 Q C -1.792 174.295 176.000 0.146 0.000 0.963 59 Q CA -1.293 54.594 55.803 0.141 0.000 0.783 59 Q CB 2.155 30.931 28.738 0.062 0.000 1.467 59 Q HN 0.493 nan 8.270 nan 0.000 0.402 60 V N 1.785 121.781 119.914 0.137 0.000 2.715 60 V HA 0.089 4.209 4.120 -0.000 0.000 0.299 60 V C 0.541 176.715 176.094 0.133 0.000 1.054 60 V CA 0.088 62.468 62.300 0.134 0.000 1.077 60 V CB 1.258 33.159 31.823 0.129 0.000 0.972 60 V HN 0.786 nan 8.190 nan 0.000 0.484 61 V N 2.892 122.896 119.914 0.150 0.000 2.996 61 V HA 0.454 4.574 4.120 -0.000 0.000 0.235 61 V C 0.629 176.886 176.094 0.273 0.000 1.205 61 V CA 0.902 63.327 62.300 0.208 0.000 1.225 61 V CB 0.520 32.467 31.823 0.207 0.000 0.995 61 V HN 0.869 nan 8.190 nan 0.000 0.484 62 A N 0.417 123.313 122.820 0.126 0.000 2.386 62 A HA 0.796 5.116 4.320 -0.000 0.000 0.311 62 A C -0.553 176.998 177.584 -0.054 0.000 1.068 62 A CA -0.591 51.397 52.037 -0.082 0.000 0.743 62 A CB 1.298 19.994 19.000 -0.507 0.000 1.258 62 A HN 0.323 nan 8.150 nan 0.000 0.429 63 R N 1.231 121.691 120.500 -0.067 0.000 2.343 63 R HA 0.485 4.825 4.340 -0.000 0.000 0.320 63 R C -1.387 174.902 176.300 -0.018 0.000 0.956 63 R CA -0.258 55.868 56.100 0.045 0.000 0.836 63 R CB 1.251 31.594 30.300 0.072 0.000 1.151 63 R HN 0.650 nan 8.270 nan 0.000 0.450 64 F N 0.773 120.789 119.950 0.110 0.000 2.406 64 F HA 0.012 4.540 4.527 0.000 0.000 0.327 64 F C 1.337 177.189 175.800 0.086 0.000 1.153 64 F CA 0.011 58.093 58.000 0.136 0.000 1.218 64 F CB 0.591 39.714 39.000 0.204 0.000 1.215 64 F HN 0.367 nan 8.300 nan 0.000 0.570 65 D N 1.324 121.866 120.400 0.236 0.000 2.558 65 D HA -0.018 4.622 4.640 -0.000 0.000 0.221 65 D C 1.478 177.779 176.300 0.002 0.000 1.143 65 D CA 0.071 54.084 54.000 0.021 0.000 1.010 65 D CB -0.287 40.532 40.800 0.032 0.000 1.068 65 D HN 0.545 nan 8.370 nan 0.000 0.511 66 H N 1.050 120.191 119.070 0.118 0.000 2.489 66 H HA -0.142 4.415 4.556 0.000 0.000 0.295 66 H C 0.924 176.265 175.328 0.020 0.000 1.082 66 H CA 0.907 56.970 56.048 0.026 0.000 1.295 66 H CB 0.097 29.856 29.762 -0.005 0.000 1.380 66 H HN 0.310 nan 8.280 nan 0.000 0.548 67 D N 1.174 121.487 120.400 -0.144 0.000 2.219 67 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 67 D C 2.495 178.875 176.300 0.133 0.000 0.970 67 D CA 0.874 54.962 54.000 0.147 0.000 0.851 67 D CB -0.111 40.731 40.800 0.070 0.000 0.943 67 D HN 0.461 nan 8.370 nan 0.000 0.488 68 R N -0.698 119.829 120.500 0.044 0.000 2.189 68 R HA 0.164 4.504 4.340 -0.000 0.000 0.203 68 R C 1.649 177.958 176.300 0.015 0.000 1.012 68 R CA 0.401 56.527 56.100 0.043 0.000 1.015 68 R CB 0.110 30.433 30.300 0.039 0.000 0.938 68 R HN 0.212 nan 8.270 nan 0.000 0.472 69 L N 0.277 121.494 121.223 -0.011 0.000 2.556 69 L HA 0.265 4.605 4.340 -0.000 0.000 0.226 69 L C -0.257 176.529 176.870 -0.140 0.000 1.089 69 L CA -0.152 54.643 54.840 -0.075 0.000 0.864 69 L CB 1.273 43.268 42.059 -0.106 0.000 1.067 69 L HN -0.099 nan 8.230 nan 0.000 0.477 70 V N 0.116 119.929 119.914 -0.168 0.000 2.448 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.295 70 V C -0.471 175.442 176.094 -0.302 0.000 1.025 70 V CA -0.878 61.260 62.300 -0.270 0.000 0.859 70 V CB 1.963 33.569 31.823 -0.362 0.000 0.988 70 V HN 0.003 nan 8.190 nan 0.000 0.431 71 D N 3.176 123.466 120.400 -0.183 0.000 2.339 71 D HA 0.113 4.753 4.640 -0.000 0.000 0.256 71 D C 0.315 176.575 176.300 -0.067 0.000 1.214 71 D CA 0.174 54.129 54.000 -0.075 0.000 0.877 71 D CB 0.948 41.719 40.800 -0.049 0.000 1.111 71 D HN 0.543 nan 8.370 nan 0.000 0.478 72 Y N 2.935 123.241 120.300 0.009 0.000 2.337 72 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 72 Y C 2.525 178.429 175.900 0.006 0.000 1.123 72 Y CA 0.538 58.649 58.100 0.018 0.000 1.201 72 Y CB 0.235 38.712 38.460 0.028 0.000 1.011 72 Y HN 0.318 nan 8.280 nan 0.000 0.545 73 R N -0.402 120.189 120.500 0.151 0.000 2.115 73 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 73 R C 2.349 178.678 176.300 0.050 0.000 1.100 73 R CA 0.934 57.083 56.100 0.081 0.000 0.980 73 R CB -0.386 29.945 30.300 0.052 0.000 0.875 73 R HN 0.303 nan 8.270 nan 0.000 0.445 74 A N 1.136 123.975 122.820 0.032 0.000 1.929 74 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 74 A C 0.907 178.495 177.584 0.008 0.000 1.176 74 A CA 0.836 52.878 52.037 0.010 0.000 0.628 74 A CB 0.148 19.142 19.000 -0.009 0.000 0.816 74 A HN 0.125 nan 8.150 nan 0.000 0.444 75 R N -0.105 120.397 120.500 0.002 0.000 2.545 75 R HA 0.304 4.644 4.340 -0.000 0.000 0.289 75 R C -1.263 175.049 176.300 0.020 0.000 1.327 75 R CA -0.305 55.795 56.100 -0.001 0.000 1.040 75 R CB 1.344 31.626 30.300 -0.030 0.000 1.176 75 R HN 0.238 nan 8.270 nan 0.000 0.518 76 R N 3.373 123.902 120.500 0.049 0.000 2.210 76 R HA 0.190 4.530 4.340 -0.000 0.000 0.338 76 R C -1.871 174.482 176.300 0.089 0.000 1.062 76 R CA -1.542 54.613 56.100 0.092 0.000 0.902 76 R CB 0.511 30.851 30.300 0.067 0.000 1.050 76 R HN 0.319 nan 8.270 nan 0.000 0.461 77 P HA -0.030 nan 4.420 nan 0.000 0.269 77 P C -0.417 176.949 177.300 0.110 0.000 1.209 77 P CA 0.008 63.161 63.100 0.087 0.000 0.776 77 P CB 0.790 32.548 31.700 0.097 0.000 0.876 78 L N 2.736 123.984 121.223 0.041 0.000 2.360 78 L HA 0.216 4.556 4.340 -0.000 0.000 0.276 78 L C 0.797 177.739 176.870 0.120 0.000 1.121 78 L CA -0.432 54.449 54.840 0.067 0.000 0.845 78 L CB 0.004 42.092 42.059 0.049 0.000 1.143 78 L HN 0.273 nan 8.230 nan 0.000 0.452 79 L N 2.635 123.917 121.223 0.098 0.000 2.357 79 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 79 L C 0.579 177.608 176.870 0.264 0.000 1.080 79 L CA -0.253 54.653 54.840 0.110 0.000 0.803 79 L CB 1.745 43.581 42.059 -0.373 0.000 1.174 79 L HN 0.574 nan 8.230 nan 0.000 0.443 80 T N 0.672 115.430 114.554 0.340 0.000 2.824 80 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 80 T C -0.864 174.164 174.700 0.546 0.000 0.995 80 T CA -0.421 61.908 62.100 0.382 0.000 1.009 80 T CB 0.691 69.695 68.868 0.227 0.000 0.955 80 T HN 0.284 nan 8.240 nan 0.000 0.452 81 F N 4.005 124.145 119.950 0.317 0.000 2.427 81 F HA 0.686 5.213 4.527 -0.000 0.000 0.346 81 F C -0.025 175.802 175.800 0.046 0.000 1.120 81 F CA -0.783 57.291 58.000 0.124 0.000 1.033 81 F CB 1.092 40.087 39.000 -0.007 0.000 1.126 81 F HN 0.621 nan 8.300 nan 0.000 0.462 82 K N 6.861 126.928 120.400 -0.556 0.000 2.581 82 K HA 0.453 4.773 4.320 -0.000 0.000 0.249 82 K C -0.011 176.278 176.600 -0.519 0.000 0.966 82 K CA -0.431 55.646 56.287 -0.350 0.000 0.811 82 K CB 1.494 33.914 32.500 -0.134 0.000 1.223 82 K HN 0.953 nan 8.250 nan 0.000 0.438 83 R N 1.229 121.499 120.500 -0.384 0.000 1.305 83 R HA -0.262 4.078 4.340 -0.000 0.000 0.021 83 R C 0.143 176.164 176.300 -0.465 0.000 0.959 83 R CA 2.121 58.027 56.100 -0.324 0.000 1.968 83 R CB -1.267 28.880 30.300 -0.254 0.000 0.170 83 R HN 0.935 nan 8.270 nan 0.000 0.730 84 D N -2.457 117.399 120.400 -0.906 0.000 4.183 84 D HA -0.060 4.580 4.640 -0.000 0.000 0.308 84 D C -0.136 175.841 176.300 -0.540 0.000 0.407 84 D CA 1.180 54.926 54.000 -0.424 0.000 0.722 84 D CB -0.353 40.330 40.800 -0.195 0.000 1.584 84 D HN 0.451 nan 8.370 nan 0.000 0.132 85 T N -0.854 113.127 114.554 -0.956 0.000 2.749 85 T HA 0.481 4.831 4.350 -0.000 0.000 0.310 85 T C -1.883 172.484 174.700 -0.555 0.000 1.496 85 T CA -0.608 61.127 62.100 -0.608 0.000 1.006 85 T CB 0.479 69.184 68.868 -0.272 0.000 1.457 85 T HN 0.115 nan 8.240 nan 0.000 0.497 86 W N 2.578 123.879 121.300 0.002 0.000 2.368 86 W HA 0.361 5.021 4.660 0.000 0.000 0.316 86 W C 1.559 178.077 176.519 -0.001 0.000 1.375 86 W CA -0.256 57.119 57.345 0.049 0.000 1.261 86 W CB 0.560 30.073 29.460 0.088 0.000 1.298 86 W HN 0.757 nan 8.180 nan 0.000 0.539 87 S N -0.263 115.584 115.700 0.244 0.000 2.512 87 S HA 0.120 4.590 4.470 -0.000 0.000 0.216 87 S C -0.074 174.622 174.600 0.160 0.000 1.006 87 S CA 0.089 58.368 58.200 0.131 0.000 0.915 87 S CB 0.369 63.600 63.200 0.051 0.000 0.824 87 S HN 0.528 nan 8.310 nan 0.000 0.497 88 D N -1.095 119.438 120.400 0.222 0.000 2.764 88 D HA 0.419 5.059 4.640 -0.000 0.000 0.293 88 D C -2.366 174.092 176.300 0.264 0.000 1.287 88 D CA -0.478 53.642 54.000 0.199 0.000 0.768 88 D CB 1.346 42.232 40.800 0.144 0.000 1.288 88 D HN 0.065 nan 8.370 nan 0.000 0.426 89 Y N 0.842 121.176 120.300 0.056 0.000 2.399 89 Y HA 0.378 4.928 4.550 -0.000 0.000 0.327 89 Y C -1.420 174.496 175.900 0.026 0.000 1.111 89 Y CA -0.754 57.358 58.100 0.020 0.000 1.047 89 Y CB 1.537 39.997 38.460 -0.000 0.000 1.259 89 Y HN 0.327 nan 8.280 nan 0.000 0.434 90 E N 4.985 124.935 120.200 -0.417 0.000 1.996 90 E HA 0.190 4.540 4.350 -0.000 0.000 0.280 90 E C -0.719 175.401 176.600 -0.800 0.000 1.092 90 E CA -0.226 55.914 56.400 -0.432 0.000 0.862 90 E CB 0.467 30.040 29.700 -0.212 0.000 1.066 90 E HN 0.672 nan 8.360 nan 0.000 0.396 91 E N 4.469 124.226 120.200 -0.738 0.000 2.392 91 E HA 0.030 4.380 4.350 -0.000 0.000 0.264 91 E C -1.898 174.406 176.600 -0.494 0.000 1.024 91 E CA -1.523 54.483 56.400 -0.658 0.000 0.903 91 E CB 0.541 30.025 29.700 -0.359 0.000 0.963 91 E HN 0.407 nan 8.360 nan 0.000 0.432 92 P HA 0.007 nan 4.420 nan 0.000 0.219 92 P C -0.532 176.511 177.300 -0.428 0.000 1.832 92 P CA -0.255 62.627 63.100 -0.362 0.000 1.014 92 P CB -0.412 31.120 31.700 -0.281 0.000 1.939 93 T N -0.192 114.152 114.554 -0.351 0.000 2.918 93 T HA 0.448 4.798 4.350 -0.000 0.000 0.302 93 T C 0.247 174.959 174.700 0.020 0.000 1.045 93 T CA -0.429 61.570 62.100 -0.167 0.000 1.114 93 T CB 0.732 69.580 68.868 -0.033 0.000 0.965 93 T HN 0.105 nan 8.240 nan 0.000 0.540 94 I N 2.058 122.727 120.570 0.164 0.000 2.439 94 I HA 0.442 4.612 4.170 -0.000 0.000 0.285 94 I C -0.097 176.223 176.117 0.339 0.000 1.021 94 I CA -0.594 60.826 61.300 0.200 0.000 1.091 94 I CB 1.611 39.676 38.000 0.109 0.000 1.242 94 I HN 0.742 nan 8.210 nan 0.000 0.439 95 E N 4.762 125.140 120.200 0.296 0.000 2.331 95 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 95 E C -1.383 175.360 176.600 0.237 0.000 0.895 95 E CA -0.831 55.728 56.400 0.265 0.000 0.753 95 E CB 3.419 33.231 29.700 0.187 0.000 1.216 95 E HN 0.178 nan 8.360 nan 0.000 0.434 96 V N 3.068 123.099 119.914 0.194 0.000 2.385 96 V HA 0.332 4.452 4.120 -0.000 0.000 0.269 96 V C 0.071 176.247 176.094 0.138 0.000 1.043 96 V CA -0.298 62.089 62.300 0.145 0.000 0.906 96 V CB 0.637 32.514 31.823 0.090 0.000 0.995 96 V HN 0.504 nan 8.190 nan 0.000 0.467 97 R N 3.353 123.941 120.500 0.146 0.000 2.532 97 R HA 0.585 4.925 4.340 -0.000 0.000 0.295 97 R C -0.795 175.546 176.300 0.068 0.000 0.968 97 R CA -0.970 55.200 56.100 0.116 0.000 0.916 97 R CB 1.946 32.297 30.300 0.085 0.000 1.124 97 R HN 0.569 nan 8.270 nan 0.000 0.463 98 L N 3.451 124.698 121.223 0.040 0.000 2.305 98 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 98 L C -0.713 176.083 176.870 -0.122 0.000 1.085 98 L CA -0.004 54.816 54.840 -0.033 0.000 0.813 98 L CB 1.406 43.468 42.059 0.005 0.000 1.157 98 L HN 0.422 nan 8.230 nan 0.000 0.436 99 V N 5.289 124.977 119.914 -0.377 0.000 3.040 99 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 99 V C -1.069 174.725 176.094 -0.499 0.000 1.115 99 V CA -0.485 61.506 62.300 -0.516 0.000 0.998 99 V CB 2.372 33.767 31.823 -0.714 0.000 1.042 99 V HN 0.913 nan 8.190 nan 0.000 0.433 100 Q N 2.689 122.359 119.800 -0.218 0.000 2.312 100 Q HA 0.399 4.739 4.340 -0.000 0.000 0.263 100 Q C -1.020 175.085 176.000 0.175 0.000 0.995 100 Q CA -0.796 55.009 55.803 0.004 0.000 0.853 100 Q CB 2.101 30.849 28.738 0.017 0.000 1.300 100 Q HN 0.966 nan 8.270 nan 0.000 0.448 101 D N 0.996 121.602 120.400 0.343 0.000 2.325 101 D HA 0.070 4.710 4.640 -0.000 0.000 0.262 101 D C 0.720 177.091 176.300 0.118 0.000 1.263 101 D CA -0.026 54.139 54.000 0.274 0.000 1.020 101 D CB 0.277 41.189 40.800 0.186 0.000 1.117 101 D HN 0.494 nan 8.370 nan 0.000 0.545 102 A N -1.131 121.731 122.820 0.070 0.000 2.015 102 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 102 A C 2.154 179.756 177.584 0.030 0.000 1.163 102 A CA 1.748 53.808 52.037 0.037 0.000 0.646 102 A CB -1.115 17.895 19.000 0.016 0.000 0.806 102 A HN 0.623 nan 8.150 nan 0.000 0.448 103 T N -1.149 113.426 114.554 0.036 0.000 2.951 103 T HA 0.249 4.599 4.350 -0.000 0.000 0.268 103 T C 1.522 176.243 174.700 0.035 0.000 1.073 103 T CA 1.580 63.697 62.100 0.030 0.000 1.134 103 T CB -0.204 68.682 68.868 0.030 0.000 0.884 103 T HN 1.408 nan 8.240 nan 0.000 0.479 104 G N 0.984 109.815 108.800 0.051 0.000 2.175 104 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.244 104 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.244 104 G C 0.228 175.167 174.900 0.065 0.000 0.982 104 G CA -0.072 45.056 45.100 0.047 0.000 0.641 104 G HN 0.876 nan 8.290 nan 0.000 0.527 105 A N 1.688 124.562 122.820 0.091 0.000 2.454 105 A HA 0.628 4.948 4.320 -0.000 0.000 0.260 105 A C -1.135 176.560 177.584 0.187 0.000 1.106 105 A CA -0.487 51.619 52.037 0.115 0.000 0.780 105 A CB 0.355 19.416 19.000 0.102 0.000 1.044 105 A HN 0.284 nan 8.150 nan 0.000 0.498 106 P HA 0.484 nan 4.420 nan 0.000 0.275 106 P C -0.880 176.594 177.300 0.289 0.000 1.228 106 P CA 0.215 63.395 63.100 0.132 0.000 0.786 106 P CB 0.646 32.389 31.700 0.071 0.000 0.927 107 F N 0.079 120.067 119.950 0.063 0.000 2.711 107 F HA 0.668 5.195 4.527 0.000 0.000 0.313 107 F C -1.828 174.044 175.800 0.120 0.000 1.141 107 F CA -1.454 56.597 58.000 0.085 0.000 0.941 107 F CB 0.830 39.883 39.000 0.088 0.000 1.349 107 F HN 0.024 nan 8.300 nan 0.000 0.464 108 L N 1.471 122.886 121.223 0.320 0.000 2.330 108 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 108 L C -1.548 175.574 176.870 0.421 0.000 1.013 108 L CA -0.863 54.105 54.840 0.212 0.000 0.816 108 L CB 2.067 44.222 42.059 0.161 0.000 1.287 108 L HN 0.692 nan 8.230 nan 0.000 0.435 109 F N 2.754 122.771 119.950 0.112 0.000 2.730 109 F HA 0.436 4.963 4.527 -0.000 0.000 0.335 109 F C -1.225 174.644 175.800 0.116 0.000 1.212 109 F CA -0.433 57.667 58.000 0.166 0.000 1.016 109 F CB 1.333 40.391 39.000 0.097 0.000 1.290 109 F HN 0.186 nan 8.300 nan 0.000 0.495 110 L N 6.554 127.686 121.223 -0.153 0.000 2.280 110 L HA 0.743 5.083 4.340 -0.000 0.000 0.287 110 L C -0.795 175.922 176.870 -0.255 0.000 1.023 110 L CA 0.007 54.804 54.840 -0.071 0.000 0.819 110 L CB 0.773 42.809 42.059 -0.039 0.000 1.212 110 L HN 0.786 nan 8.230 nan 0.000 0.420 111 S N 2.958 118.643 115.700 -0.025 0.000 2.625 111 S HA 1.008 5.478 4.470 -0.000 0.000 0.271 111 S C -0.502 174.229 174.600 0.219 0.000 1.161 111 S CA -0.037 58.161 58.200 -0.003 0.000 0.820 111 S CB 2.152 65.301 63.200 -0.085 0.000 1.137 111 S HN 1.110 nan 8.310 nan 0.000 0.470 112 G N 0.159 109.097 108.800 0.230 0.000 2.339 112 G HA2 0.340 4.300 3.960 -0.000 0.000 0.275 112 G HA3 0.340 4.300 3.960 -0.000 0.000 0.275 112 G C -3.587 171.363 174.900 0.083 0.000 1.323 112 G CA -0.373 44.799 45.100 0.120 0.000 0.927 112 G HN 0.756 nan 8.290 nan 0.000 0.486 113 P HA 0.234 nan 4.420 nan 0.000 0.271 113 P C -0.211 176.909 177.300 -0.300 0.000 1.216 113 P CA 0.114 63.138 63.100 -0.126 0.000 0.771 113 P CB 1.050 32.656 31.700 -0.157 0.000 0.864 114 E N 4.901 124.946 120.200 -0.258 0.000 2.480 114 E HA 0.028 4.378 4.350 -0.000 0.000 0.258 114 E C -1.902 174.390 176.600 -0.514 0.000 0.984 114 E CA -1.551 54.562 56.400 -0.478 0.000 0.930 114 E CB -0.189 29.398 29.700 -0.188 0.000 0.936 114 E HN 0.281 nan 8.360 nan 0.000 0.466 115 P HA -0.059 nan 4.420 nan 0.000 0.265 115 P C -0.376 176.880 177.300 -0.074 0.000 1.193 115 P CA 0.197 62.978 63.100 -0.532 0.000 0.765 115 P CB 0.571 31.739 31.700 -0.886 0.000 0.823 116 D N 0.685 121.028 120.400 -0.096 0.000 2.249 116 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 116 D C 0.773 176.970 176.300 -0.172 0.000 0.962 116 D CA 1.163 55.123 54.000 -0.066 0.000 0.860 116 D CB 0.459 41.196 40.800 -0.104 0.000 0.955 116 D HN 0.237 nan 8.370 nan 0.000 0.505 117 V N -3.320 116.506 119.914 -0.147 0.000 3.130 117 V HA 0.393 4.512 4.120 -0.000 0.000 0.310 117 V C -0.397 175.651 176.094 -0.077 0.000 1.158 117 V CA -1.003 61.178 62.300 -0.199 0.000 1.029 117 V CB 2.345 34.093 31.823 -0.125 0.000 1.057 117 V HN 0.107 nan 8.190 nan 0.000 0.436 118 E N 0.194 120.346 120.200 -0.080 0.000 2.416 118 E HA -0.205 4.144 4.350 -0.000 0.000 0.249 118 E C 0.035 176.771 176.600 0.227 0.000 1.124 118 E CA 1.029 57.464 56.400 0.057 0.000 0.732 118 E CB -0.896 28.851 29.700 0.079 0.000 1.286 118 E HN 0.867 nan 8.360 nan 0.000 0.394 119 W N 0.493 121.785 121.300 -0.013 0.000 2.374 119 W HA -0.103 4.557 4.660 -0.001 0.000 0.288 119 W C 2.104 178.690 176.519 0.111 0.000 1.218 119 W CA 1.007 58.374 57.345 0.035 0.000 1.245 119 W CB -0.351 29.100 29.460 -0.015 0.000 1.126 119 W HN 0.246 nan 8.180 nan 0.000 0.545 120 E N -0.127 120.248 120.200 0.291 0.000 2.047 120 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 120 E C 2.125 178.834 176.600 0.181 0.000 0.987 120 E CA 1.039 57.562 56.400 0.206 0.000 0.799 120 E CB -0.561 29.223 29.700 0.140 0.000 0.752 120 E HN 0.308 nan 8.360 nan 0.000 0.449 121 R N -0.229 120.380 120.500 0.180 0.000 2.081 121 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 121 R C 2.316 178.744 176.300 0.214 0.000 1.131 121 R CA 1.033 57.233 56.100 0.167 0.000 0.960 121 R CB -0.321 30.073 30.300 0.157 0.000 0.856 121 R HN 0.096 nan 8.270 nan 0.000 0.436 122 F N 0.838 120.847 119.950 0.098 0.000 2.102 122 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 122 F C 2.098 177.912 175.800 0.024 0.000 1.105 122 F CA 1.540 59.567 58.000 0.045 0.000 1.239 122 F CB -0.526 38.429 39.000 -0.073 0.000 0.991 122 F HN 0.084 nan 8.300 nan 0.000 0.474 123 A N 0.341 123.227 122.820 0.109 0.000 1.908 123 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 123 A C 2.393 179.942 177.584 -0.058 0.000 1.181 123 A CA 1.950 53.979 52.037 -0.013 0.000 0.627 123 A CB -1.577 17.481 19.000 0.096 0.000 0.818 123 A HN 0.513 nan 8.150 nan 0.000 0.445 124 A N -0.303 122.527 122.820 0.016 0.000 1.930 124 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 124 A C 2.498 180.086 177.584 0.008 0.000 1.175 124 A CA 1.874 53.926 52.037 0.025 0.000 0.627 124 A CB -0.977 18.061 19.000 0.064 0.000 0.815 124 A HN 1.041 nan 8.150 nan 0.000 0.443 125 A N -0.375 122.456 122.820 0.018 0.000 1.883 125 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 125 A C 2.218 179.697 177.584 -0.175 0.000 1.186 125 A CA 1.915 53.975 52.037 0.038 0.000 0.624 125 A CB -1.026 18.115 19.000 0.236 0.000 0.822 125 A HN 0.411 nan 8.150 nan 0.000 0.444 126 V N -0.010 119.735 119.914 -0.282 0.000 2.343 126 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 126 V C 2.811 178.755 176.094 -0.251 0.000 1.051 126 V CA 1.943 64.046 62.300 -0.329 0.000 1.036 126 V CB -1.506 30.037 31.823 -0.468 0.000 0.654 126 V HN 0.634 nan 8.190 nan 0.000 0.451 127 G N -1.092 107.602 108.800 -0.177 0.000 2.440 127 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 127 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 127 G C 1.501 176.359 174.900 -0.071 0.000 1.154 127 G CA 0.828 45.853 45.100 -0.124 0.000 0.767 127 G HN 0.555 nan 8.290 nan 0.000 0.552 128 Q N -0.416 119.368 119.800 -0.026 0.000 2.167 128 Q HA 0.083 4.423 4.340 -0.000 0.000 0.202 128 Q C 2.588 178.623 176.000 0.058 0.000 0.970 128 Q CA 0.640 56.480 55.803 0.061 0.000 0.855 128 Q CB -0.099 28.727 28.738 0.147 0.000 0.911 128 Q HN 0.536 nan 8.270 nan 0.000 0.438 129 I N -0.247 120.263 120.570 -0.100 0.000 2.252 129 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 129 I C 2.162 178.279 176.117 0.001 0.000 1.102 129 I CA 0.692 61.960 61.300 -0.054 0.000 1.385 129 I CB -0.139 37.651 38.000 -0.351 0.000 1.064 129 I HN 0.025 nan 8.210 nan 0.000 0.414 130 V N 0.807 120.648 119.914 -0.122 0.000 2.343 130 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 130 V C 2.528 178.561 176.094 -0.100 0.000 1.051 130 V CA 2.197 64.391 62.300 -0.178 0.000 1.036 130 V CB -0.480 31.100 31.823 -0.404 0.000 0.654 130 V HN 0.432 nan 8.190 nan 0.000 0.451 131 E N 0.622 120.793 120.200 -0.048 0.000 2.047 131 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 131 E C 2.249 178.885 176.600 0.059 0.000 0.987 131 E CA 1.500 57.939 56.400 0.065 0.000 0.799 131 E CB -0.296 29.478 29.700 0.124 0.000 0.752 131 E HN 0.384 nan 8.360 nan 0.000 0.449 132 R N 0.145 120.694 120.500 0.082 0.000 2.115 132 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 132 R C 1.377 177.668 176.300 -0.014 0.000 1.111 132 R CA 1.224 57.349 56.100 0.042 0.000 0.976 132 R CB -0.302 30.061 30.300 0.105 0.000 0.870 132 R HN 0.316 nan 8.270 nan 0.000 0.445 133 L N -0.144 121.098 121.223 0.032 0.000 2.728 133 L HA 0.356 4.696 4.340 -0.000 0.000 0.235 133 L C 0.787 177.667 176.870 0.017 0.000 1.197 133 L CA 0.161 55.010 54.840 0.014 0.000 0.992 133 L CB -0.019 42.079 42.059 0.066 0.000 1.263 133 L HN 0.464 nan 8.230 nan 0.000 0.484 134 G N 0.720 109.531 108.800 0.017 0.000 2.296 134 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.282 134 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.282 134 G C 0.338 175.259 174.900 0.035 0.000 1.014 134 G CA 0.166 45.283 45.100 0.028 0.000 0.812 134 G HN 0.196 nan 8.290 nan 0.000 0.508 135 V N 0.652 120.579 119.914 0.022 0.000 2.493 135 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 135 V C 1.906 178.024 176.094 0.041 0.000 1.016 135 V CA 1.165 63.478 62.300 0.020 0.000 1.097 135 V CB 0.777 32.584 31.823 -0.026 0.000 0.947 135 V HN 0.734 nan 8.190 nan 0.000 0.479 136 R N 4.253 124.785 120.500 0.054 0.000 2.223 136 R HA 0.329 4.669 4.340 -0.000 0.000 0.198 136 R C 0.048 176.387 176.300 0.065 0.000 0.984 136 R CA 0.066 56.204 56.100 0.064 0.000 1.018 136 R CB 0.285 30.616 30.300 0.053 0.000 0.945 136 R HN 0.465 nan 8.270 nan 0.000 0.479 137 L N 0.292 121.549 121.223 0.057 0.000 2.565 137 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 137 L C -1.758 175.151 176.870 0.065 0.000 0.932 137 L CA -0.396 54.480 54.840 0.061 0.000 0.878 137 L CB 2.716 44.807 42.059 0.055 0.000 1.333 137 L HN 0.042 nan 8.230 nan 0.000 0.409 138 S N 2.991 118.734 115.700 0.073 0.000 2.472 138 S HA 0.879 5.349 4.470 -0.000 0.000 0.303 138 S C -1.081 173.663 174.600 0.239 0.000 1.099 138 S CA -0.565 57.704 58.200 0.116 0.000 1.077 138 S CB 1.855 65.038 63.200 -0.029 0.000 1.031 138 S HN 0.428 nan 8.310 nan 0.000 0.487 139 V N 3.222 123.342 119.914 0.343 0.000 2.447 139 V HA 0.495 4.615 4.120 -0.000 0.000 0.292 139 V C 0.114 176.250 176.094 0.069 0.000 1.021 139 V CA -0.736 61.687 62.300 0.206 0.000 0.850 139 V CB 1.468 33.387 31.823 0.159 0.000 1.005 139 V HN 0.956 nan 8.190 nan 0.000 0.426 140 S N 4.694 120.278 115.700 -0.194 0.000 2.713 140 S HA 0.971 5.441 4.470 -0.000 0.000 0.283 140 S C -0.751 173.815 174.600 -0.057 0.000 1.161 140 S CA -0.548 57.322 58.200 -0.551 0.000 0.999 140 S CB 1.855 64.699 63.200 -0.593 0.000 1.039 140 S HN 1.057 nan 8.310 nan 0.000 0.548 141 F N -1.853 118.060 119.950 -0.062 0.000 2.669 141 F HA 0.754 5.281 4.527 -0.000 0.000 0.315 141 F C -0.875 174.973 175.800 0.079 0.000 1.109 141 F CA -0.941 57.058 58.000 -0.002 0.000 1.028 141 F CB 0.093 39.031 39.000 -0.104 0.000 1.287 141 F HN 1.118 nan 8.300 nan 0.000 0.452 142 H N -0.116 119.002 119.070 0.080 0.000 2.932 142 H HA 0.787 5.343 4.556 0.000 0.000 0.307 142 H C -1.176 174.192 175.328 0.068 0.000 1.391 142 H CA -1.284 54.783 56.048 0.033 0.000 1.130 142 H CB 1.476 31.286 29.762 0.080 0.000 1.836 142 H HN 1.050 nan 8.280 nan 0.000 0.522 143 G N 0.624 109.444 108.800 0.034 0.000 2.356 143 G HA2 0.534 4.494 3.960 -0.000 0.000 0.322 143 G HA3 0.534 4.494 3.960 -0.000 0.000 0.322 143 G C -0.435 174.436 174.900 -0.049 0.000 1.125 143 G CA -0.897 44.178 45.100 -0.042 0.000 0.885 143 G HN 0.849 nan 8.290 nan 0.000 0.467 144 I N 0.599 121.108 120.570 -0.100 0.000 2.474 144 I HA 0.634 4.804 4.170 -0.000 0.000 0.294 144 I C -2.466 173.548 176.117 -0.172 0.000 1.005 144 I CA -2.911 58.331 61.300 -0.096 0.000 1.113 144 I CB 2.737 40.683 38.000 -0.089 0.000 1.289 144 I HN 0.244 nan 8.210 nan 0.000 0.436 148 V N -1.655 118.317 119.914 0.098 0.000 3.007 148 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 148 V C -2.757 173.399 176.094 0.103 0.000 1.120 148 V CA -2.925 59.453 62.300 0.131 0.000 0.980 148 V CB 2.637 34.547 31.823 0.146 0.000 1.033 148 V HN 0.213 nan 8.190 nan 0.000 0.429 149 P HA 0.319 nan 4.420 nan 0.000 0.286 149 P C 0.448 177.745 177.300 -0.005 0.000 1.261 149 P CA -0.057 63.094 63.100 0.085 0.000 0.821 149 P CB 0.617 32.299 31.700 -0.031 0.000 1.013 150 H N 1.112 120.220 119.070 0.063 0.000 2.545 150 H HA -0.041 4.515 4.556 -0.000 0.000 0.282 150 H C 0.397 175.764 175.328 0.065 0.000 1.020 150 H CA 1.535 57.614 56.048 0.053 0.000 1.243 150 H CB -1.189 28.634 29.762 0.102 0.000 1.377 150 H HN 0.334 nan 8.280 nan 0.000 0.581 151 T N -1.320 112.900 114.554 -0.557 0.000 3.144 151 T HA 0.261 4.611 4.350 -0.000 0.000 0.249 151 T C 0.764 175.284 174.700 -0.301 0.000 1.089 151 T CA -0.463 61.364 62.100 -0.456 0.000 0.989 151 T CB 0.381 68.985 68.868 -0.440 0.000 0.992 151 T HN 0.070 nan 8.240 nan 0.000 0.540 152 R N 1.238 121.542 120.500 -0.327 0.000 2.888 152 R HA 0.580 4.920 4.340 -0.000 0.000 0.266 152 R C -3.012 173.133 176.300 -0.258 0.000 1.020 152 R CA -2.424 53.403 56.100 -0.455 0.000 0.963 152 R CB 0.485 30.078 30.300 -1.177 0.000 1.197 152 R HN 0.072 nan 8.270 nan 0.000 0.481 153 P HA 0.077 nan 4.420 nan 0.000 0.270 153 P C -0.370 176.944 177.300 0.024 0.000 1.223 153 P CA -0.442 62.639 63.100 -0.031 0.000 0.785 153 P CB 0.425 32.133 31.700 0.014 0.000 0.923 154 V N 2.015 121.951 119.914 0.037 0.000 2.450 154 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 154 V C 1.340 177.428 176.094 -0.009 0.000 1.019 154 V CA 0.304 62.636 62.300 0.053 0.000 1.062 154 V CB -0.332 31.525 31.823 0.056 0.000 0.979 154 V HN 0.754 nan 8.190 nan 0.000 0.477 155 G N 5.490 114.275 108.800 -0.024 0.000 2.594 155 G HA2 0.548 4.508 3.960 -0.000 0.000 0.243 155 G HA3 0.548 4.508 3.960 -0.000 0.000 0.243 155 G C -0.408 174.107 174.900 -0.643 0.000 1.229 155 G CA -0.406 44.521 45.100 -0.289 0.000 0.843 155 G HN 0.950 nan 8.290 nan 0.000 0.578 156 I N -2.424 117.773 120.570 -0.621 0.000 2.865 156 I HA 0.646 4.816 4.170 -0.000 0.000 0.302 156 I C -0.742 175.195 176.117 -0.299 0.000 1.140 156 I CA -0.905 60.123 61.300 -0.454 0.000 1.021 156 I CB 2.691 40.584 38.000 -0.178 0.000 1.233 156 I HN 0.272 nan 8.210 nan 0.000 0.427 157 T N 5.191 119.728 114.554 -0.027 0.000 2.821 157 T HA 0.465 4.815 4.350 -0.000 0.000 0.307 157 T C -2.608 172.197 174.700 0.175 0.000 1.034 157 T CA -1.142 61.049 62.100 0.151 0.000 0.953 157 T CB 1.008 70.049 68.868 0.288 0.000 0.968 157 T HN 0.477 nan 8.240 nan 0.000 0.462 158 P HA 0.295 nan 4.420 nan 0.000 0.279 158 P C -0.698 176.701 177.300 0.165 0.000 1.239 158 P CA -0.247 62.901 63.100 0.079 0.000 0.789 158 P CB 0.656 32.378 31.700 0.037 0.000 0.933 159 H N -0.563 118.558 119.070 0.085 0.000 2.990 159 H HA 0.730 5.286 4.556 -0.000 0.000 0.343 159 H C 0.024 175.406 175.328 0.091 0.000 1.270 159 H CA -0.763 55.342 56.048 0.095 0.000 1.118 159 H CB 1.326 31.152 29.762 0.106 0.000 1.861 159 H HN 0.798 nan 8.280 nan 0.000 0.544 160 G N -0.041 108.858 108.800 0.166 0.000 2.396 160 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 160 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 160 G C 0.420 175.372 174.900 0.087 0.000 1.248 160 G CA 0.327 45.493 45.100 0.111 0.000 1.033 160 G HN 1.158 nan 8.290 nan 0.000 0.502 161 S N -0.791 114.951 115.700 0.070 0.000 2.548 161 S HA 0.229 4.699 4.470 -0.000 0.000 0.215 161 S C 1.154 175.779 174.600 0.043 0.000 0.976 161 S CA 0.696 58.930 58.200 0.057 0.000 0.908 161 S CB 0.233 63.464 63.200 0.052 0.000 0.781 161 S HN 0.593 nan 8.310 nan 0.000 0.519 162 R N 1.326 121.847 120.500 0.035 0.000 2.997 162 R HA 0.348 4.688 4.340 -0.000 0.000 0.358 162 R C 0.355 176.666 176.300 0.019 0.000 1.191 162 R CA -0.042 56.074 56.100 0.026 0.000 1.113 162 R CB -0.772 29.543 30.300 0.025 0.000 1.433 162 R HN 0.252 nan 8.270 nan 0.000 0.584 163 T N 1.414 115.985 114.554 0.029 0.000 2.929 163 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 163 T C 1.370 176.087 174.700 0.028 0.000 1.085 163 T CA 1.787 63.907 62.100 0.034 0.000 1.125 163 T CB 0.032 68.939 68.868 0.064 0.000 0.874 163 T HN 0.492 nan 8.240 nan 0.000 0.494 164 D N 1.323 121.739 120.400 0.025 0.000 2.178 164 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 164 D C 1.988 178.294 176.300 0.009 0.000 0.974 164 D CA 0.682 54.694 54.000 0.019 0.000 0.841 164 D CB -0.597 40.214 40.800 0.019 0.000 0.953 164 D HN 0.388 nan 8.370 nan 0.000 0.478 165 L N 0.661 121.888 121.223 0.006 0.000 2.353 165 L HA -0.018 4.322 4.340 -0.000 0.000 0.220 165 L C 1.339 178.203 176.870 -0.011 0.000 1.133 165 L CA 0.392 55.230 54.840 -0.003 0.000 0.798 165 L CB -0.013 42.043 42.059 -0.004 0.000 0.922 165 L HN 0.009 nan 8.230 nan 0.000 0.445 166 V N 0.812 120.722 119.914 -0.008 0.000 2.275 166 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 166 V C -1.896 174.193 176.094 -0.008 0.000 1.028 166 V CA -1.903 60.388 62.300 -0.014 0.000 0.810 166 V CB 0.678 32.487 31.823 -0.022 0.000 1.043 166 V HN -0.031 nan 8.190 nan 0.000 0.453 174 E N 2.045 122.211 120.200 -0.057 0.000 2.294 174 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 174 E C -1.599 174.966 176.600 -0.058 0.000 0.896 174 E CA -0.014 56.414 56.400 0.048 0.000 0.802 174 E CB 2.304 32.167 29.700 0.273 0.000 1.267 174 E HN 0.394 nan 8.360 nan 0.000 0.406 175 E N 2.574 122.768 120.200 -0.010 0.000 2.642 175 E HA 0.585 4.935 4.350 -0.000 0.000 0.284 175 E C -2.013 174.584 176.600 -0.005 0.000 1.039 175 E CA -0.473 55.913 56.400 -0.024 0.000 0.777 175 E CB 0.908 30.588 29.700 -0.033 0.000 1.473 175 E HN 0.469 nan 8.360 nan 0.000 0.388 176 A N 3.589 126.406 122.820 -0.005 0.000 2.469 176 A HA 0.724 5.044 4.320 -0.000 0.000 0.299 176 A C -0.999 176.580 177.584 -0.008 0.000 1.098 176 A CA -0.826 51.212 52.037 0.002 0.000 0.737 176 A CB 1.641 20.649 19.000 0.013 0.000 1.312 176 A HN 0.516 nan 8.150 nan 0.000 0.414 177 Q N 0.456 120.254 119.800 -0.003 0.000 2.307 177 Q HA 0.582 4.922 4.340 -0.000 0.000 0.262 177 Q C -1.370 174.633 176.000 0.006 0.000 0.961 177 Q CA -0.579 55.218 55.803 -0.009 0.000 0.882 177 Q CB 2.209 30.942 28.738 -0.008 0.000 1.264 177 Q HN 0.470 nan 8.270 nan 0.000 0.446 178 V N 3.914 123.829 119.914 0.001 0.000 2.531 178 V HA 0.318 4.438 4.120 -0.000 0.000 0.301 178 V C -2.161 173.943 176.094 0.018 0.000 1.034 178 V CA -1.784 60.536 62.300 0.032 0.000 0.865 178 V CB 1.654 33.492 31.823 0.024 0.000 0.995 178 V HN 0.728 nan 8.190 nan 0.000 0.424 179 P HA 0.184 nan 4.420 nan 0.000 0.261 179 P C 0.420 177.632 177.300 -0.146 0.000 1.183 179 P CA 0.326 63.436 63.100 0.015 0.000 0.761 179 P CB 0.341 32.117 31.700 0.127 0.000 0.785 180 G N 2.111 110.848 108.800 -0.105 0.000 2.544 180 G HA2 0.439 4.399 3.960 -0.000 0.000 0.242 180 G HA3 0.439 4.399 3.960 -0.000 0.000 0.242 180 G C -0.183 174.526 174.900 -0.319 0.000 1.247 180 G CA -0.247 44.779 45.100 -0.122 0.000 0.840 180 G HN 0.615 nan 8.290 nan 0.000 0.578 181 S N -0.350 115.011 115.700 -0.566 0.000 2.704 181 S HA 0.688 5.158 4.470 -0.000 0.000 0.296 181 S C 1.144 175.028 174.600 -1.194 0.000 1.138 181 S CA -0.020 57.697 58.200 -0.804 0.000 0.875 181 S CB 1.635 64.351 63.200 -0.807 0.000 1.151 181 S HN 1.235 nan 8.310 nan 0.000 0.500 182 A N 0.586 122.582 122.820 -1.373 0.000 1.930 182 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 182 A C 1.862 179.178 177.584 -0.446 0.000 1.175 182 A CA 1.581 52.788 52.037 -1.383 0.000 0.627 182 A CB -1.106 17.134 19.000 -1.266 0.000 0.815 182 A HN 0.912 nan 8.150 nan 0.000 0.443 183 E N -0.110 119.983 120.200 -0.179 0.000 2.072 183 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 183 E C 2.313 178.919 176.600 0.011 0.000 0.985 183 E CA 0.970 57.388 56.400 0.030 0.000 0.801 183 E CB -0.304 29.290 29.700 -0.176 0.000 0.750 183 E HN 0.609 nan 8.360 nan 0.000 0.452 184 A N 1.117 123.860 122.820 -0.128 0.000 1.877 184 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 184 A C 2.171 179.756 177.584 0.001 0.000 1.186 184 A CA 1.151 53.154 52.037 -0.058 0.000 0.620 184 A CB -0.533 18.381 19.000 -0.145 0.000 0.822 184 A HN 0.226 nan 8.150 nan 0.000 0.443 185 L N -0.254 120.923 121.223 -0.077 0.000 2.109 185 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 185 L C 2.378 179.326 176.870 0.130 0.000 1.086 185 L CA 1.527 56.410 54.840 0.071 0.000 0.760 185 L CB -0.429 41.685 42.059 0.091 0.000 0.910 185 L HN 0.147 nan 8.230 nan 0.000 0.437 186 V N -0.150 119.806 119.914 0.072 0.000 2.282 186 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 186 V C 2.523 178.672 176.094 0.092 0.000 1.057 186 V CA 2.226 64.568 62.300 0.070 0.000 1.032 186 V CB -0.594 31.266 31.823 0.062 0.000 0.645 186 V HN 0.514 nan 8.190 nan 0.000 0.447 187 E N -1.243 119.053 120.200 0.160 0.000 2.077 187 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 187 E C 2.151 178.870 176.600 0.198 0.000 0.989 187 E CA 1.700 58.214 56.400 0.190 0.000 0.800 187 E CB -0.258 29.581 29.700 0.233 0.000 0.746 187 E HN 0.714 nan 8.360 nan 0.000 0.452 188 Y N 1.701 122.043 120.300 0.071 0.000 2.145 188 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 188 Y C 2.110 178.045 175.900 0.059 0.000 1.145 188 Y CA 1.482 59.620 58.100 0.064 0.000 1.148 188 Y CB 0.077 38.569 38.460 0.054 0.000 0.981 188 Y HN -0.125 nan 8.280 nan 0.000 0.507 189 R N 0.142 120.670 120.500 0.047 0.000 2.092 189 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 189 R C 2.436 178.727 176.300 -0.016 0.000 1.119 189 R CA 1.318 57.390 56.100 -0.048 0.000 0.970 189 R CB -1.210 29.110 30.300 0.034 0.000 0.864 189 R HN 0.425 nan 8.270 nan 0.000 0.440 190 L N 0.337 121.580 121.223 0.033 0.000 2.046 190 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 190 L C 2.608 179.541 176.870 0.105 0.000 1.077 190 L CA 1.422 56.318 54.840 0.093 0.000 0.747 190 L CB -0.655 41.423 42.059 0.033 0.000 0.896 190 L HN 0.163 nan 8.230 nan 0.000 0.432 191 A N -0.605 122.245 122.820 0.050 0.000 1.902 191 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 191 A C 2.164 179.721 177.584 -0.045 0.000 1.181 191 A CA 1.457 53.509 52.037 0.026 0.000 0.623 191 A CB -0.475 18.553 19.000 0.046 0.000 0.818 191 A HN 0.471 nan 8.150 nan 0.000 0.443 192 Q N -0.829 118.892 119.800 -0.131 0.000 2.226 192 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 192 Q C 1.860 177.801 176.000 -0.098 0.000 0.975 192 Q CA 1.100 56.807 55.803 -0.160 0.000 0.866 192 Q CB -0.309 28.272 28.738 -0.262 0.000 0.915 192 Q HN 0.664 nan 8.270 nan 0.000 0.440 193 A N -0.339 122.446 122.820 -0.059 0.000 2.291 193 A HA 0.345 4.665 4.320 -0.000 0.000 0.220 193 A C 1.340 178.795 177.584 -0.215 0.000 1.262 193 A CA 0.683 52.672 52.037 -0.080 0.000 0.867 193 A CB -0.364 18.648 19.000 0.019 0.000 0.888 193 A HN 0.451 nan 8.150 nan 0.000 0.487 194 G N -1.238 107.465 108.800 -0.162 0.000 2.195 194 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 194 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 194 G C 0.093 174.880 174.900 -0.188 0.000 0.984 194 G CA 0.415 45.404 45.100 -0.186 0.000 0.633 194 G HN 0.760 nan 8.290 nan 0.000 0.525 195 H N 1.392 120.455 119.070 -0.012 0.000 2.582 195 H HA 0.461 5.017 4.556 -0.000 0.000 0.345 195 H C -0.298 175.034 175.328 0.006 0.000 1.104 195 H CA -0.286 55.760 56.048 -0.005 0.000 1.390 195 H CB 0.745 30.499 29.762 -0.013 0.000 1.461 195 H HN 0.111 nan 8.280 nan 0.000 0.551 196 D N 2.209 122.693 120.400 0.141 0.000 2.390 196 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 196 D C -0.412 175.943 176.300 0.091 0.000 1.144 196 D CA -0.107 53.947 54.000 0.090 0.000 0.880 196 D CB 0.899 41.741 40.800 0.070 0.000 1.182 196 D HN 0.308 nan 8.370 nan 0.000 0.451 197 V N 0.590 120.553 119.914 0.081 0.000 2.656 197 V HA 0.734 4.854 4.120 -0.000 0.000 0.307 197 V C -0.909 175.214 176.094 0.049 0.000 1.051 197 V CA -0.990 61.362 62.300 0.087 0.000 0.893 197 V CB 1.711 33.603 31.823 0.115 0.000 0.999 197 V HN 0.313 nan 8.190 nan 0.000 0.426 198 L N 3.914 125.154 121.223 0.028 0.000 2.341 198 L HA 1.099 5.439 4.340 -0.000 0.000 0.267 198 L C 0.173 176.961 176.870 -0.137 0.000 1.009 198 L CA 0.209 55.015 54.840 -0.057 0.000 0.819 198 L CB 2.142 44.183 42.059 -0.031 0.000 1.323 198 L HN 1.136 nan 8.230 nan 0.000 0.425 199 G N 1.899 110.449 108.800 -0.417 0.000 2.563 199 G HA2 0.639 4.599 3.960 -0.000 0.000 0.302 199 G HA3 0.639 4.599 3.960 -0.000 0.000 0.302 199 G C -2.014 172.667 174.900 -0.365 0.000 1.301 199 G CA -0.559 44.219 45.100 -0.536 0.000 0.965 199 G HN 0.537 nan 8.290 nan 0.000 0.480 200 V N 0.829 120.729 119.914 -0.023 0.000 2.409 200 V HA 0.672 4.792 4.120 -0.000 0.000 0.290 200 V C 0.228 176.375 176.094 0.088 0.000 1.017 200 V CA -0.874 61.454 62.300 0.047 0.000 0.841 200 V CB 1.188 33.022 31.823 0.019 0.000 1.003 200 V HN 1.133 nan 8.190 nan 0.000 0.426 201 A N 4.013 126.877 122.820 0.074 0.000 2.249 201 A HA 0.869 5.189 4.320 -0.000 0.000 0.314 201 A C 0.438 177.999 177.584 -0.037 0.000 1.290 201 A CA -0.176 51.776 52.037 -0.142 0.000 0.893 201 A CB 0.808 19.687 19.000 -0.201 0.000 1.165 201 A HN 1.278 nan 8.150 nan 0.000 0.530 202 A N 2.663 125.449 122.820 -0.056 0.000 2.388 202 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 202 A C -0.044 177.610 177.584 0.117 0.000 1.095 202 A CA -0.282 51.752 52.037 -0.004 0.000 0.791 202 A CB -0.141 18.862 19.000 0.004 0.000 1.029 202 A HN 0.904 nan 8.150 nan 0.000 0.489 203 H N 1.218 120.257 119.070 -0.052 0.000 2.705 203 H HA 0.405 4.961 4.556 -0.000 0.000 0.291 203 H C -0.783 174.486 175.328 -0.098 0.000 1.085 203 H CA -0.592 55.411 56.048 -0.074 0.000 1.357 203 H CB 0.962 30.706 29.762 -0.030 0.000 1.419 203 H HN 0.364 nan 8.280 nan 0.000 0.462 204 V N 6.229 126.100 119.914 -0.071 0.000 2.459 204 V HA 0.186 4.306 4.120 -0.000 0.000 0.295 204 V C -2.116 173.763 176.094 -0.358 0.000 1.029 204 V CA -2.278 59.888 62.300 -0.223 0.000 0.874 204 V CB 1.731 33.426 31.823 -0.213 0.000 0.985 204 V HN 0.674 nan 8.190 nan 0.000 0.438 205 P HA 0.066 nan 4.420 nan 0.000 0.262 205 P C 0.882 177.882 177.300 -0.501 0.000 1.199 205 P CA 0.230 63.017 63.100 -0.521 0.000 0.763 205 P CB 0.253 31.452 31.700 -0.836 0.000 0.790 206 H N 3.215 122.140 119.070 -0.243 0.000 2.297 206 H HA -0.234 4.321 4.556 -0.000 0.000 0.289 206 H C 1.482 176.718 175.328 -0.153 0.000 1.105 206 H CA 2.397 58.365 56.048 -0.133 0.000 1.219 206 H CB -0.665 29.098 29.762 0.002 0.000 1.351 206 H HN 0.629 nan 8.280 nan 0.000 0.481 207 Y N 0.111 120.446 120.300 0.057 0.000 2.578 207 Y HA 0.194 4.744 4.550 0.000 0.000 0.297 207 Y C 1.792 177.659 175.900 -0.055 0.000 1.176 207 Y CA 0.504 58.606 58.100 0.002 0.000 1.315 207 Y CB -0.284 38.176 38.460 0.002 0.000 1.031 207 Y HN 0.032 nan 8.280 nan 0.000 0.524 208 V N -2.885 116.720 119.914 -0.516 0.000 3.276 208 V HA 0.614 4.734 4.120 -0.000 0.000 0.319 208 V C 1.641 177.590 176.094 -0.242 0.000 1.427 208 V CA 0.227 62.324 62.300 -0.338 0.000 1.102 208 V CB -0.162 31.371 31.823 -0.482 0.000 1.020 208 V HN 0.279 nan 8.190 nan 0.000 0.456 209 A N 1.350 124.052 122.820 -0.197 0.000 2.067 209 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 209 A C 2.149 179.699 177.584 -0.057 0.000 1.158 209 A CA 1.332 53.285 52.037 -0.141 0.000 0.661 209 A CB -0.325 18.613 19.000 -0.104 0.000 0.801 209 A HN 0.602 nan 8.150 nan 0.000 0.452 210 R N -0.325 120.157 120.500 -0.031 0.000 2.427 210 R HA 0.268 4.608 4.340 -0.000 0.000 0.262 210 R C -0.333 175.972 176.300 0.008 0.000 0.943 210 R CA 0.120 56.218 56.100 -0.004 0.000 1.081 210 R CB 0.413 30.716 30.300 0.005 0.000 1.166 210 R HN 0.397 nan 8.270 nan 0.000 0.534 211 S N 0.033 115.739 115.700 0.010 0.000 2.806 211 S HA 0.592 5.062 4.470 -0.000 0.000 0.315 211 S C -0.422 174.213 174.600 0.059 0.000 1.127 211 S CA -0.966 57.254 58.200 0.033 0.000 0.918 211 S CB 1.419 64.642 63.200 0.039 0.000 1.240 211 S HN 0.233 nan 8.310 nan 0.000 0.552 212 A N 0.769 123.628 122.820 0.066 0.000 2.548 212 A HA 0.286 4.606 4.320 -0.000 0.000 0.247 212 A C -1.006 176.663 177.584 0.142 0.000 1.067 212 A CA 0.543 52.627 52.037 0.080 0.000 0.757 212 A CB -0.714 18.313 19.000 0.045 0.000 0.996 212 A HN 0.699 nan 8.150 nan 0.000 0.504 213 Y N 5.399 125.680 120.300 -0.030 0.000 2.787 213 Y HA 0.425 4.975 4.550 -0.000 0.000 0.352 213 Y C -2.220 173.656 175.900 -0.039 0.000 1.027 213 Y CA -2.309 55.765 58.100 -0.043 0.000 1.219 213 Y CB 1.540 39.963 38.460 -0.060 0.000 1.110 213 Y HN 0.538 nan 8.280 nan 0.000 0.614 214 P HA -0.161 nan 4.420 nan 0.000 0.218 214 P C 1.268 178.404 177.300 -0.273 0.000 1.148 214 P CA 1.596 64.576 63.100 -0.199 0.000 0.822 214 P CB 0.515 32.113 31.700 -0.170 0.000 0.784 215 D N -0.646 119.446 120.400 -0.514 0.000 2.158 215 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 215 D C 1.900 178.076 176.300 -0.207 0.000 0.995 215 D CA 1.682 55.434 54.000 -0.413 0.000 0.846 215 D CB -0.325 40.117 40.800 -0.597 0.000 0.941 215 D HN 0.091 nan 8.370 nan 0.000 0.456 216 A N 0.978 123.738 122.820 -0.100 0.000 1.898 216 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 216 A C 2.342 179.920 177.584 -0.010 0.000 1.181 216 A CA 1.920 53.996 52.037 0.065 0.000 0.620 216 A CB -0.539 18.601 19.000 0.233 0.000 0.819 216 A HN 0.237 nan 8.150 nan 0.000 0.442 217 A N -0.473 122.328 122.820 -0.032 0.000 1.933 217 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 217 A C 2.117 179.647 177.584 -0.091 0.000 1.175 217 A CA 1.716 53.721 52.037 -0.055 0.000 0.628 217 A CB -0.576 18.397 19.000 -0.046 0.000 0.814 217 A HN 0.654 nan 8.150 nan 0.000 0.444 218 L N -0.392 120.771 121.223 -0.099 0.000 2.027 218 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 218 L C 2.415 179.228 176.870 -0.094 0.000 1.074 218 L CA 2.802 57.582 54.840 -0.100 0.000 0.745 218 L CB -1.080 40.915 42.059 -0.107 0.000 0.898 218 L HN 0.333 nan 8.230 nan 0.000 0.433 219 T N -1.205 113.298 114.554 -0.085 0.000 2.821 219 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 219 T C 1.964 176.615 174.700 -0.082 0.000 1.046 219 T CA 1.485 63.540 62.100 -0.074 0.000 1.139 219 T CB -0.239 68.594 68.868 -0.059 0.000 0.871 219 T HN 0.188 nan 8.240 nan 0.000 0.454 220 V N 1.405 121.269 119.914 -0.084 0.000 2.358 220 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 220 V C 2.356 178.357 176.094 -0.156 0.000 1.047 220 V CA 1.193 63.433 62.300 -0.100 0.000 1.035 220 V CB -0.557 31.222 31.823 -0.072 0.000 0.658 220 V HN 0.352 nan 8.190 nan 0.000 0.452 221 L N 0.070 121.189 121.223 -0.173 0.000 2.083 221 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 221 L C 2.346 179.122 176.870 -0.155 0.000 1.083 221 L CA 1.978 56.696 54.840 -0.203 0.000 0.752 221 L CB -0.444 41.512 42.059 -0.172 0.000 0.899 221 L HN 0.366 nan 8.230 nan 0.000 0.433 222 E N -0.705 119.426 120.200 -0.117 0.000 2.158 222 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 222 E C 2.192 178.739 176.600 -0.087 0.000 0.982 222 E CA 0.772 57.117 56.400 -0.093 0.000 0.823 222 E CB -0.202 29.454 29.700 -0.073 0.000 0.766 222 E HN 0.649 nan 8.360 nan 0.000 0.468 223 A N 1.405 124.172 122.820 -0.088 0.000 1.902 223 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 223 A C 2.149 179.681 177.584 -0.086 0.000 1.181 223 A CA 0.952 52.943 52.037 -0.076 0.000 0.623 223 A CB -0.514 18.446 19.000 -0.066 0.000 0.818 223 A HN 0.123 nan 8.150 nan 0.000 0.443 224 I N -1.151 119.349 120.570 -0.118 0.000 2.142 224 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 224 I C 2.717 178.755 176.117 -0.131 0.000 1.078 224 I CA 1.851 63.071 61.300 -0.133 0.000 1.343 224 I CB -0.580 37.291 38.000 -0.216 0.000 1.046 224 I HN 0.268 nan 8.210 nan 0.000 0.405 225 T N 0.422 114.890 114.554 -0.143 0.000 2.708 225 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 225 T C 1.935 176.579 174.700 -0.094 0.000 1.037 225 T CA 1.585 63.605 62.100 -0.133 0.000 1.146 225 T CB -0.176 68.616 68.868 -0.127 0.000 0.865 225 T HN 0.479 nan 8.240 nan 0.000 0.435 226 A N 1.058 123.831 122.820 -0.078 0.000 1.902 226 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 226 A C 2.583 180.137 177.584 -0.049 0.000 1.181 226 A CA 1.979 53.982 52.037 -0.057 0.000 0.623 226 A CB -1.055 17.916 19.000 -0.049 0.000 0.818 226 A HN 0.538 nan 8.150 nan 0.000 0.443 227 A N -0.659 122.130 122.820 -0.052 0.000 1.969 227 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 227 A C 2.310 179.872 177.584 -0.037 0.000 1.169 227 A CA 2.324 54.338 52.037 -0.039 0.000 0.635 227 A CB -0.919 18.058 19.000 -0.038 0.000 0.810 227 A HN 0.752 nan 8.150 nan 0.000 0.445 228 T N -5.347 109.173 114.554 -0.056 0.000 3.014 228 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 228 T C 1.444 176.112 174.700 -0.055 0.000 1.060 228 T CA 1.106 63.173 62.100 -0.056 0.000 1.040 228 T CB 0.221 69.032 68.868 -0.094 0.000 0.971 228 T HN 1.653 nan 8.240 nan 0.000 0.497 229 G N 1.463 110.227 108.800 -0.060 0.000 2.148 229 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 229 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 229 G C -0.068 174.793 174.900 -0.065 0.000 0.981 229 G CA 0.203 45.274 45.100 -0.049 0.000 0.670 229 G HN 0.626 nan 8.290 nan 0.000 0.528 230 L N 0.238 121.391 121.223 -0.116 0.000 2.395 230 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 230 L C 0.866 177.664 176.870 -0.120 0.000 1.133 230 L CA -0.646 54.100 54.840 -0.157 0.000 0.812 230 L CB 1.673 43.521 42.059 -0.352 0.000 1.125 230 L HN 0.254 nan 8.230 nan 0.000 0.452 231 V N 4.559 124.426 119.914 -0.077 0.000 2.378 231 V HA 0.452 4.572 4.120 -0.000 0.000 0.288 231 V C -0.420 175.648 176.094 -0.044 0.000 1.016 231 V CA -0.298 61.969 62.300 -0.055 0.000 0.840 231 V CB 1.310 33.115 31.823 -0.031 0.000 0.994 231 V HN 0.656 nan 8.190 nan 0.000 0.431 232 L N 8.162 129.351 121.223 -0.057 0.000 2.839 232 L HA 0.434 4.773 4.340 -0.000 0.000 0.259 232 L C -1.487 175.367 176.870 -0.027 0.000 1.369 232 L CA -1.171 53.643 54.840 -0.043 0.000 0.845 232 L CB 1.542 43.551 42.059 -0.083 0.000 1.181 232 L HN 0.496 nan 8.230 nan 0.000 0.529 233 P HA -0.100 nan 4.420 nan 0.000 0.216 233 P C 1.659 178.973 177.300 0.024 0.000 1.153 233 P CA 1.282 64.380 63.100 -0.004 0.000 0.844 233 P CB 0.347 32.037 31.700 -0.016 0.000 0.787 234 G N 0.567 109.380 108.800 0.021 0.000 2.469 234 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 234 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 234 G C 1.690 176.631 174.900 0.067 0.000 1.150 234 G CA 0.785 45.916 45.100 0.051 0.000 0.763 234 G HN 0.252 nan 8.290 nan 0.000 0.561 235 I N 1.196 121.782 120.570 0.026 0.000 2.233 235 I HA -0.100 4.070 4.170 -0.000 0.000 0.243 235 I C 3.305 179.422 176.117 -0.001 0.000 1.093 235 I CA 0.845 62.148 61.300 0.004 0.000 1.380 235 I CB -0.276 37.709 38.000 -0.024 0.000 1.067 235 I HN 0.236 nan 8.210 nan 0.000 0.413 236 A N 0.280 123.100 122.820 -0.000 0.000 1.948 236 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 236 A C 2.187 179.791 177.584 0.034 0.000 1.177 236 A CA 2.377 54.411 52.037 -0.004 0.000 0.636 236 A CB -1.026 17.969 19.000 -0.008 0.000 0.815 236 A HN 0.551 nan 8.150 nan 0.000 0.449 237 H N 0.076 119.130 119.070 -0.027 0.000 2.299 237 H HA -0.051 4.505 4.556 -0.000 0.000 0.302 237 H C 2.333 177.654 175.328 -0.012 0.000 1.078 237 H CA 2.068 58.107 56.048 -0.016 0.000 1.323 237 H CB -0.259 29.495 29.762 -0.014 0.000 1.381 237 H HN 0.384 nan 8.280 nan 0.000 0.498 238 S N 0.349 116.005 115.700 -0.073 0.000 2.359 238 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 238 S C 2.361 176.884 174.600 -0.130 0.000 1.035 238 S CA 1.458 59.578 58.200 -0.133 0.000 1.018 238 S CB -0.443 62.736 63.200 -0.036 0.000 0.876 238 S HN 0.363 nan 8.310 nan 0.000 0.448 239 L N 0.847 122.018 121.223 -0.086 0.000 2.042 239 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 239 L C 2.728 179.535 176.870 -0.105 0.000 1.076 239 L CA 1.379 56.166 54.840 -0.089 0.000 0.749 239 L CB -0.468 41.543 42.059 -0.080 0.000 0.893 239 L HN 0.247 nan 8.230 nan 0.000 0.432 240 R N -0.365 120.075 120.500 -0.101 0.000 2.091 240 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 240 R C 2.275 178.557 176.300 -0.030 0.000 1.136 240 R CA 2.041 58.101 56.100 -0.067 0.000 0.959 240 R CB -0.221 30.068 30.300 -0.018 0.000 0.856 240 R HN 0.266 nan 8.270 nan 0.000 0.437 241 T N 0.897 115.373 114.554 -0.130 0.000 2.737 241 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 241 T C 1.077 175.752 174.700 -0.041 0.000 1.038 241 T CA 1.497 63.531 62.100 -0.111 0.000 1.144 241 T CB -0.318 68.395 68.868 -0.260 0.000 0.866 241 T HN 0.327 nan 8.240 nan 0.000 0.434 242 D N 1.613 121.971 120.400 -0.071 0.000 2.123 242 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 242 D C 2.343 178.603 176.300 -0.066 0.000 0.992 242 D CA 1.291 55.257 54.000 -0.057 0.000 0.833 242 D CB -0.526 40.235 40.800 -0.064 0.000 0.954 242 D HN 0.413 nan 8.370 nan 0.000 0.455 243 A N 0.894 123.650 122.820 -0.105 0.000 1.933 243 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 243 A C 2.005 179.509 177.584 -0.133 0.000 1.175 243 A CA 1.330 53.257 52.037 -0.184 0.000 0.628 243 A CB -0.776 18.074 19.000 -0.249 0.000 0.814 243 A HN 0.317 nan 8.150 nan 0.000 0.444 244 H N -0.832 118.180 119.070 -0.097 0.000 2.319 244 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 244 H C 2.356 177.657 175.328 -0.046 0.000 1.092 244 H CA 2.015 58.026 56.048 -0.063 0.000 1.302 244 H CB -0.095 29.633 29.762 -0.057 0.000 1.373 244 H HN 0.514 nan 8.280 nan 0.000 0.497 245 R N 0.135 120.683 120.500 0.080 0.000 2.081 245 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 245 R C 2.200 178.511 176.300 0.018 0.000 1.131 245 R CA 1.713 57.835 56.100 0.037 0.000 0.960 245 R CB -0.002 30.306 30.300 0.013 0.000 0.856 245 R HN 0.186 nan 8.270 nan 0.000 0.436 246 T N 0.971 115.518 114.554 -0.010 0.000 2.821 246 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 246 T C 1.711 176.417 174.700 0.011 0.000 1.046 246 T CA 0.854 62.948 62.100 -0.011 0.000 1.139 246 T CB -0.050 68.789 68.868 -0.049 0.000 0.871 246 T HN 0.262 nan 8.240 nan 0.000 0.454 247 Q N 0.866 120.666 119.800 -0.001 0.000 2.050 247 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 247 Q C 2.651 178.694 176.000 0.072 0.000 0.980 247 Q CA 1.513 57.351 55.803 0.057 0.000 0.840 247 Q CB -1.049 27.698 28.738 0.015 0.000 0.898 247 Q HN 0.518 nan 8.270 nan 0.000 0.424 248 T N 1.596 116.183 114.554 0.056 0.000 2.635 248 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 248 T C 1.753 176.476 174.700 0.039 0.000 1.040 248 T CA 1.793 63.925 62.100 0.054 0.000 1.156 248 T CB -0.243 68.656 68.868 0.051 0.000 0.863 248 T HN 0.383 nan 8.240 nan 0.000 0.430 249 E N 0.330 120.547 120.200 0.028 0.000 2.085 249 E HA -0.075 4.274 4.350 -0.000 0.000 0.194 249 E C 2.191 178.794 176.600 0.005 0.000 0.994 249 E CA 0.994 57.405 56.400 0.018 0.000 0.801 249 E CB -0.286 29.424 29.700 0.017 0.000 0.743 249 E HN 0.508 nan 8.360 nan 0.000 0.453 250 I N 1.202 121.765 120.570 -0.013 0.000 2.252 250 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 250 I C 1.783 177.856 176.117 -0.074 0.000 1.102 250 I CA 0.833 62.074 61.300 -0.098 0.000 1.385 250 I CB -0.222 37.622 38.000 -0.261 0.000 1.064 250 I HN 0.025 nan 8.210 nan 0.000 0.414 251 D N 1.053 121.471 120.400 0.031 0.000 2.123 251 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 251 D C 2.355 178.688 176.300 0.055 0.000 0.992 251 D CA 1.296 55.360 54.000 0.107 0.000 0.833 251 D CB -0.222 40.659 40.800 0.135 0.000 0.954 251 D HN 0.333 nan 8.370 nan 0.000 0.455 252 R N 0.283 120.803 120.500 0.034 0.000 2.115 252 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 252 R C 2.400 178.709 176.300 0.014 0.000 1.100 252 R CA 0.693 56.807 56.100 0.024 0.000 0.980 252 R CB -0.143 30.169 30.300 0.020 0.000 0.875 252 R HN 0.319 nan 8.270 nan 0.000 0.445 253 Q N 0.732 120.536 119.800 0.006 0.000 2.050 253 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 253 Q C 2.337 178.334 176.000 -0.005 0.000 0.980 253 Q CA 1.865 57.668 55.803 0.000 0.000 0.840 253 Q CB -0.308 28.429 28.738 -0.000 0.000 0.898 253 Q HN 0.478 nan 8.270 nan 0.000 0.424 254 I N -1.507 119.060 120.570 -0.005 0.000 2.202 254 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 254 I C 2.551 178.668 176.117 -0.001 0.000 1.091 254 I CA 1.648 62.940 61.300 -0.012 0.000 1.368 254 I CB -0.604 37.406 38.000 0.015 0.000 1.058 254 I HN 0.150 nan 8.210 nan 0.000 0.410 255 Q N 1.492 121.303 119.800 0.018 0.000 2.124 255 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 255 Q C 1.806 177.809 176.000 0.006 0.000 0.977 255 Q CA 2.088 57.900 55.803 0.016 0.000 0.850 255 Q CB -0.171 28.583 28.738 0.027 0.000 0.901 255 Q HN 0.726 nan 8.270 nan 0.000 0.429 256 E N -0.138 120.065 120.200 0.005 0.000 2.474 256 E HA 0.105 4.455 4.350 -0.000 0.000 0.194 256 E C 0.639 177.237 176.600 -0.004 0.000 1.041 256 E CA 0.133 56.534 56.400 0.001 0.000 0.874 256 E CB 0.522 30.225 29.700 0.004 0.000 0.914 256 E HN 0.393 nan 8.360 nan 0.000 0.498 257 G N 0.882 109.676 108.800 -0.010 0.000 2.525 257 G HA2 0.047 4.007 3.960 -0.000 0.000 0.287 257 G HA3 0.047 4.007 3.960 -0.000 0.000 0.287 257 G C -0.321 174.567 174.900 -0.019 0.000 1.350 257 G CA -0.653 44.437 45.100 -0.016 0.000 1.039 257 G HN -0.099 nan 8.290 nan 0.000 0.513 258 D N -0.521 119.865 120.400 -0.023 0.000 2.844 258 D HA -0.090 4.550 4.640 -0.000 0.000 0.217 258 D C 1.553 177.835 176.300 -0.030 0.000 1.121 258 D CA 0.630 54.614 54.000 -0.026 0.000 0.829 258 D CB 0.573 41.353 40.800 -0.033 0.000 1.194 258 D HN 0.549 nan 8.370 nan 0.000 0.513 259 E N 1.221 121.406 120.200 -0.025 0.000 2.097 259 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 259 E C 1.578 178.158 176.600 -0.035 0.000 1.000 259 E CA 1.243 57.627 56.400 -0.026 0.000 0.804 259 E CB 0.121 29.808 29.700 -0.020 0.000 0.740 259 E HN 0.585 nan 8.360 nan 0.000 0.454 260 E N 0.271 120.448 120.200 -0.037 0.000 2.150 260 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 260 E C 2.094 178.654 176.600 -0.067 0.000 0.985 260 E CA 0.562 56.935 56.400 -0.045 0.000 0.814 260 E CB 0.055 29.732 29.700 -0.039 0.000 0.752 260 E HN 0.137 nan 8.360 nan 0.000 0.466 261 L N 0.703 121.879 121.223 -0.078 0.000 2.072 261 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 261 L C 2.092 178.883 176.870 -0.132 0.000 1.079 261 L CA 1.230 55.994 54.840 -0.127 0.000 0.752 261 L CB -0.194 41.793 42.059 -0.121 0.000 0.906 261 L HN 0.190 nan 8.230 nan 0.000 0.436 262 I N -0.270 120.253 120.570 -0.080 0.000 2.163 262 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 262 I C 2.569 178.652 176.117 -0.055 0.000 1.085 262 I CA 1.416 62.682 61.300 -0.056 0.000 1.347 262 I CB -0.618 37.363 38.000 -0.031 0.000 1.044 262 I HN 0.355 nan 8.210 nan 0.000 0.408 263 A N 0.306 123.095 122.820 -0.051 0.000 1.930 263 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 263 A C 2.222 179.777 177.584 -0.049 0.000 1.175 263 A CA 1.289 53.301 52.037 -0.041 0.000 0.627 263 A CB -0.716 18.262 19.000 -0.036 0.000 0.815 263 A HN 0.370 nan 8.150 nan 0.000 0.443 264 L N 0.056 121.232 121.223 -0.078 0.000 1.989 264 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 264 L C 2.430 179.251 176.870 -0.082 0.000 1.071 264 L CA 2.137 56.923 54.840 -0.090 0.000 0.749 264 L CB -0.643 41.327 42.059 -0.149 0.000 0.890 264 L HN 0.165 nan 8.230 nan 0.000 0.431 265 V N -0.456 119.378 119.914 -0.133 0.000 2.332 265 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 265 V C 2.561 178.654 176.094 -0.002 0.000 1.055 265 V CA 2.182 64.444 62.300 -0.063 0.000 1.038 265 V CB -0.719 31.077 31.823 -0.046 0.000 0.651 265 V HN 0.585 nan 8.190 nan 0.000 0.450 266 Q N -0.101 119.695 119.800 -0.005 0.000 2.119 266 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 266 Q C 2.414 178.447 176.000 0.055 0.000 0.972 266 Q CA 1.503 57.319 55.803 0.021 0.000 0.847 266 Q CB -0.534 28.212 28.738 0.013 0.000 0.903 266 Q HN 0.713 nan 8.270 nan 0.000 0.433 267 G N 0.886 109.706 108.800 0.033 0.000 2.418 267 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 267 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 267 G C 1.380 176.339 174.900 0.098 0.000 1.158 267 G CA 0.506 45.631 45.100 0.042 0.000 0.771 267 G HN 0.167 nan 8.290 nan 0.000 0.545 268 L N -0.093 121.185 121.223 0.092 0.000 2.109 268 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 268 L C 2.852 179.813 176.870 0.151 0.000 1.086 268 L CA 0.885 55.805 54.840 0.133 0.000 0.760 268 L CB -0.433 41.715 42.059 0.149 0.000 0.910 268 L HN 0.281 nan 8.230 nan 0.000 0.437 269 E N -0.440 119.821 120.200 0.102 0.000 2.049 269 E HA -0.333 4.017 4.350 -0.000 0.000 0.198 269 E C 2.013 178.703 176.600 0.149 0.000 1.007 269 E CA 1.910 58.358 56.400 0.080 0.000 0.809 269 E CB -0.287 29.426 29.700 0.022 0.000 0.749 269 E HN 0.533 nan 8.360 nan 0.000 0.450 270 H N 0.310 119.418 119.070 0.064 0.000 2.319 270 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 270 H C 2.240 177.615 175.328 0.079 0.000 1.092 270 H CA 1.613 57.697 56.048 0.060 0.000 1.302 270 H CB 0.252 30.036 29.762 0.036 0.000 1.373 270 H HN 0.003 nan 8.280 nan 0.000 0.497 271 Q N -0.250 119.717 119.800 0.279 0.000 2.061 271 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 271 Q C 2.165 178.243 176.000 0.130 0.000 0.984 271 Q CA 1.744 57.669 55.803 0.202 0.000 0.846 271 Q CB -0.843 27.994 28.738 0.164 0.000 0.902 271 Q HN 0.623 nan 8.270 nan 0.000 0.421 272 Y N 2.028 122.344 120.300 0.027 0.000 2.114 272 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 272 Y C 1.665 177.544 175.900 -0.035 0.000 1.143 272 Y CA 1.981 60.082 58.100 0.002 0.000 1.135 272 Y CB -0.105 38.362 38.460 0.011 0.000 0.980 272 Y HN 0.125 nan 8.280 nan 0.000 0.499 273 D N -0.104 120.418 120.400 0.203 0.000 2.178 273 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 273 D C 2.222 178.466 176.300 -0.092 0.000 0.974 273 D CA 1.308 55.340 54.000 0.053 0.000 0.841 273 D CB -0.567 40.239 40.800 0.010 0.000 0.953 273 D HN 0.480 nan 8.370 nan 0.000 0.478 274 A N 0.809 123.538 122.820 -0.151 0.000 1.969 274 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 274 A C 1.447 178.970 177.584 -0.101 0.000 1.169 274 A CA 1.041 52.991 52.037 -0.145 0.000 0.635 274 A CB -0.380 18.542 19.000 -0.130 0.000 0.810 274 A HN 0.218 nan 8.150 nan 0.000 0.445 275 A N -0.503 122.245 122.820 -0.121 0.000 2.409 275 A HA 0.597 4.917 4.320 -0.000 0.000 0.262 275 A C 0.990 178.461 177.584 -0.189 0.000 1.113 275 A CA 0.039 51.987 52.037 -0.147 0.000 0.790 275 A CB -0.753 18.139 19.000 -0.179 0.000 1.046 275 A HN 2.246 nan 8.150 nan 0.000 0.496 276 A N 0.000 122.734 122.820 -0.143 0.000 2.254 276 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 276 A CA 0.000 51.962 52.037 -0.125 0.000 0.836 276 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486