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 1ggv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQEIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDEAQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYXLGGALAF LVAAKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTSSS GYVASAAALA NERTLDFLAP LQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 1.166 122.396 121.223 0.012 0.000 2.371 2 L HA 0.809 5.149 4.340 0.001 0.000 0.262 2 L C 0.316 177.187 176.870 0.003 0.000 1.006 2 L CA -1.337 53.509 54.840 0.010 0.000 0.818 2 L CB 2.574 44.644 42.059 0.018 0.000 1.354 2 L HN 0.968 nan 8.230 nan 0.000 0.415 3 T N 1.168 115.721 114.554 -0.002 0.000 2.851 3 T HA 0.292 4.642 4.350 0.001 0.000 0.298 3 T C 0.341 175.038 174.700 -0.004 0.000 0.977 3 T CA -0.265 61.836 62.100 0.000 0.000 1.126 3 T CB 0.978 69.851 68.868 0.008 0.000 0.916 3 T HN 0.691 nan 8.240 nan 0.000 0.529 4 E N 1.083 121.283 120.200 0.000 0.000 2.366 4 E HA 0.446 4.797 4.350 0.001 0.000 0.266 4 E C 1.361 177.960 176.600 -0.002 0.000 1.015 4 E CA -0.153 56.246 56.400 -0.002 0.000 0.906 4 E CB -0.314 29.387 29.700 0.001 0.000 0.979 4 E HN 1.161 nan 8.360 nan 0.000 0.443 5 G N 1.403 110.196 108.800 -0.012 0.000 2.234 5 G HA2 -0.207 3.754 3.960 0.001 0.000 0.235 5 G HA3 -0.207 3.754 3.960 0.001 0.000 0.235 5 G C 0.413 175.297 174.900 -0.026 0.000 0.997 5 G CA 0.043 45.136 45.100 -0.012 0.000 0.623 5 G HN 0.760 nan 8.290 nan 0.000 0.514 6 I N 1.752 122.297 120.570 -0.043 0.000 2.496 6 I HA 0.584 4.754 4.170 0.001 0.000 0.285 6 I C 0.458 176.469 176.117 -0.176 0.000 1.080 6 I CA 0.080 61.320 61.300 -0.099 0.000 1.404 6 I CB 1.070 38.997 38.000 -0.122 0.000 1.403 6 I HN 0.168 nan 8.210 nan 0.000 0.539 7 S N 7.555 123.114 115.700 -0.235 0.000 2.720 7 S HA 0.652 5.122 4.470 0.001 0.000 0.278 7 S C -0.844 173.509 174.600 -0.411 0.000 1.172 7 S CA -0.573 57.450 58.200 -0.295 0.000 1.019 7 S CB 0.700 63.792 63.200 -0.180 0.000 1.049 7 S HN 0.391 nan 8.310 nan 0.000 0.483 8 I N 3.894 124.050 120.570 -0.691 0.000 2.441 8 I HA 0.492 4.663 4.170 0.001 0.000 0.295 8 I C -0.087 175.534 176.117 -0.827 0.000 0.994 8 I CA -0.676 60.146 61.300 -0.796 0.000 1.144 8 I CB 2.042 39.377 38.000 -1.109 0.000 1.314 8 I HN 0.559 nan 8.210 nan 0.000 0.445 9 Q N 3.941 123.481 119.800 -0.433 0.000 2.353 9 Q HA 0.463 4.803 4.340 0.001 0.000 0.268 9 Q C -1.261 174.674 176.000 -0.108 0.000 1.045 9 Q CA -0.527 55.127 55.803 -0.247 0.000 0.811 9 Q CB 2.067 30.714 28.738 -0.152 0.000 1.305 9 Q HN 0.717 nan 8.270 nan 0.000 0.447 10 S N 2.275 118.013 115.700 0.063 0.000 2.610 10 S HA 0.169 4.639 4.470 0.001 0.000 0.273 10 S C 0.458 175.092 174.600 0.056 0.000 1.274 10 S CA -0.488 57.770 58.200 0.097 0.000 1.023 10 S CB 0.374 63.737 63.200 0.271 0.000 0.962 10 S HN 0.706 nan 8.310 nan 0.000 0.523 11 Y N 1.454 121.804 120.300 0.083 0.000 2.181 11 Y HA -0.263 4.287 4.550 0.001 0.000 0.284 11 Y C 2.344 178.278 175.900 0.058 0.000 1.179 11 Y CA 1.461 59.594 58.100 0.054 0.000 1.179 11 Y CB -0.089 38.394 38.460 0.038 0.000 0.973 11 Y HN 0.699 nan 8.280 nan 0.000 0.519 12 D N -1.468 119.067 120.400 0.225 0.000 2.363 12 D HA 0.040 4.681 4.640 0.001 0.000 0.226 12 D C 1.782 178.164 176.300 0.137 0.000 1.020 12 D CA 1.081 55.174 54.000 0.154 0.000 0.892 12 D CB -0.024 40.850 40.800 0.124 0.000 0.900 12 D HN 0.430 nan 8.370 nan 0.000 0.531 13 G N -0.127 108.756 108.800 0.140 0.000 2.279 13 G HA2 -0.279 3.682 3.960 0.001 0.000 0.223 13 G HA3 -0.279 3.682 3.960 0.001 0.000 0.223 13 G C 0.205 175.184 174.900 0.132 0.000 1.015 13 G CA 0.139 45.305 45.100 0.110 0.000 0.621 13 G HN 0.703 nan 8.290 nan 0.000 0.506 14 H N 2.260 121.379 119.070 0.082 0.000 3.001 14 H HA 0.435 4.992 4.556 0.001 0.000 0.334 14 H C 0.456 175.865 175.328 0.135 0.000 1.034 14 H CA 1.541 57.654 56.048 0.109 0.000 1.420 14 H CB 0.719 30.558 29.762 0.129 0.000 1.405 14 H HN 0.488 nan 8.280 nan 0.000 0.593 15 T N 3.095 117.404 114.554 -0.407 0.000 2.908 15 T HA 0.568 4.918 4.350 0.001 0.000 0.290 15 T C -0.795 173.631 174.700 -0.457 0.000 1.034 15 T CA -0.826 61.040 62.100 -0.390 0.000 1.010 15 T CB 1.509 70.217 68.868 -0.266 0.000 1.068 15 T HN 0.496 nan 8.240 nan 0.000 0.481 16 F N -0.880 118.866 119.950 -0.340 0.000 2.645 16 F HA 0.876 5.404 4.527 0.001 0.000 0.310 16 F C 0.112 175.824 175.800 -0.148 0.000 1.102 16 F CA -1.351 56.519 58.000 -0.217 0.000 0.952 16 F CB 0.818 39.754 39.000 -0.108 0.000 1.326 16 F HN 0.909 nan 8.300 nan 0.000 0.456 17 G N -0.256 108.586 108.800 0.069 0.000 2.537 17 G HA2 0.800 4.761 3.960 0.001 0.000 0.297 17 G HA3 0.800 4.761 3.960 0.001 0.000 0.297 17 G C -1.534 173.393 174.900 0.044 0.000 1.310 17 G CA -0.461 44.622 45.100 -0.029 0.000 1.027 17 G HN 1.404 nan 8.290 nan 0.000 0.505 18 A N -1.368 121.438 122.820 -0.025 0.000 2.605 18 A HA 0.545 4.865 4.320 0.001 0.000 0.294 18 A C -1.628 175.949 177.584 -0.012 0.000 1.062 18 A CA -0.589 51.445 52.037 -0.005 0.000 0.682 18 A CB 1.611 20.572 19.000 -0.065 0.000 1.278 18 A HN 1.391 nan 8.150 nan 0.000 0.410 19 L N 2.219 123.445 121.223 0.004 0.000 2.261 19 L HA 0.667 5.007 4.340 0.001 0.000 0.289 19 L C -0.839 176.036 176.870 0.009 0.000 1.059 19 L CA -0.066 54.774 54.840 0.001 0.000 0.816 19 L CB 0.841 42.896 42.059 -0.006 0.000 1.191 19 L HN 0.472 nan 8.230 nan 0.000 0.431 20 V N 4.113 124.038 119.914 0.018 0.000 2.612 20 V HA 0.810 4.930 4.120 0.001 0.000 0.301 20 V C 0.567 176.666 176.094 0.008 0.000 1.046 20 V CA -0.273 62.054 62.300 0.045 0.000 0.946 20 V CB 1.647 33.531 31.823 0.102 0.000 1.003 20 V HN 0.896 nan 8.190 nan 0.000 0.459 21 G N 1.802 110.593 108.800 -0.015 0.000 2.782 21 G HA2 0.517 4.478 3.960 0.001 0.000 0.289 21 G HA3 0.517 4.478 3.960 0.001 0.000 0.289 21 G C -0.256 174.553 174.900 -0.152 0.000 1.463 21 G CA -0.250 44.813 45.100 -0.063 0.000 1.019 21 G HN 0.849 nan 8.290 nan 0.000 0.536 22 S N 3.520 119.087 115.700 -0.223 0.000 2.585 22 S HA 0.631 5.101 4.470 0.001 0.000 0.273 22 S C -1.836 172.562 174.600 -0.337 0.000 1.339 22 S CA -0.951 56.970 58.200 -0.464 0.000 1.028 22 S CB 1.744 64.703 63.200 -0.403 0.000 0.906 22 S HN 0.496 nan 8.310 nan 0.000 0.528 23 P HA 0.307 nan 4.420 nan 0.000 0.276 23 P C 0.602 177.811 177.300 -0.151 0.000 1.252 23 P CA -0.498 62.475 63.100 -0.211 0.000 0.802 23 P CB 0.860 32.452 31.700 -0.180 0.000 1.035 24 A N 0.966 123.722 122.820 -0.108 0.000 1.930 24 A HA 0.185 4.506 4.320 0.001 0.000 0.217 24 A C 1.296 178.840 177.584 -0.067 0.000 1.175 24 A CA 1.999 53.989 52.037 -0.078 0.000 0.627 24 A CB -0.981 17.979 19.000 -0.065 0.000 0.815 24 A HN 0.796 nan 8.150 nan 0.000 0.443 25 K N -1.200 119.158 120.400 -0.070 0.000 2.477 25 K HA 0.805 5.125 4.320 0.001 0.000 0.255 25 K C -0.664 175.911 176.600 -0.042 0.000 0.952 25 K CA -0.195 56.062 56.287 -0.050 0.000 0.826 25 K CB 1.398 33.868 32.500 -0.050 0.000 1.331 25 K HN 1.399 nan 8.250 nan 0.000 0.437 26 A N 1.887 124.698 122.820 -0.014 0.000 2.386 26 A HA 0.962 5.283 4.320 0.001 0.000 0.308 26 A C -2.366 175.219 177.584 0.002 0.000 1.128 26 A CA -1.299 50.747 52.037 0.016 0.000 0.789 26 A CB 0.735 19.776 19.000 0.069 0.000 1.325 26 A HN 0.764 nan 8.150 nan 0.000 0.437 27 P HA 0.712 nan 4.420 nan 0.000 0.278 27 P C -0.754 176.549 177.300 0.005 0.000 1.258 27 P CA -0.163 62.953 63.100 0.028 0.000 0.811 27 P CB 1.662 33.368 31.700 0.010 0.000 1.063 28 A N 1.552 124.394 122.820 0.036 0.000 2.539 28 A HA 0.701 5.021 4.320 0.001 0.000 0.296 28 A C -2.919 174.688 177.584 0.038 0.000 1.073 28 A CA -1.589 50.439 52.037 -0.014 0.000 0.700 28 A CB 1.541 20.508 19.000 -0.055 0.000 1.296 28 A HN 0.443 nan 8.150 nan 0.000 0.405 29 P HA 0.346 nan 4.420 nan 0.000 0.275 29 P C -0.578 176.825 177.300 0.172 0.000 1.228 29 P CA 0.048 63.204 63.100 0.092 0.000 0.786 29 P CB 1.045 32.820 31.700 0.125 0.000 0.927 30 V N 4.140 124.138 119.914 0.139 0.000 2.427 30 V HA 0.285 4.406 4.120 0.001 0.000 0.286 30 V C 0.521 176.673 176.094 0.097 0.000 1.034 30 V CA -0.664 61.724 62.300 0.147 0.000 0.893 30 V CB 1.315 33.225 31.823 0.145 0.000 0.982 30 V HN 0.368 nan 8.190 nan 0.000 0.452 31 I N 5.004 125.614 120.570 0.066 0.000 2.328 31 I HA 0.320 4.491 4.170 0.001 0.000 0.287 31 I C 0.033 176.161 176.117 0.018 0.000 1.012 31 I CA -0.615 60.679 61.300 -0.011 0.000 1.195 31 I CB 1.407 39.325 38.000 -0.137 0.000 1.350 31 I HN 0.265 nan 8.210 nan 0.000 0.464 32 V N 7.938 127.869 119.914 0.029 0.000 2.432 32 V HA 0.284 4.405 4.120 0.001 0.000 0.271 32 V C 0.428 176.540 176.094 0.030 0.000 1.046 32 V CA -0.344 61.984 62.300 0.047 0.000 0.945 32 V CB 1.153 33.013 31.823 0.061 0.000 0.992 32 V HN 0.410 nan 8.190 nan 0.000 0.471 33 I N 4.622 125.211 120.570 0.032 0.000 2.315 33 I HA 0.555 4.725 4.170 0.001 0.000 0.291 33 I C 0.588 176.723 176.117 0.031 0.000 1.006 33 I CA -0.020 61.304 61.300 0.039 0.000 1.265 33 I CB 1.447 39.466 38.000 0.031 0.000 1.387 33 I HN 0.646 nan 8.210 nan 0.000 0.475 34 A N 6.881 129.721 122.820 0.034 0.000 2.260 34 A HA 0.486 4.807 4.320 0.001 0.000 0.308 34 A C 0.089 177.677 177.584 0.006 0.000 1.254 34 A CA -0.642 51.393 52.037 -0.004 0.000 0.874 34 A CB 0.329 19.321 19.000 -0.013 0.000 1.153 34 A HN 0.780 nan 8.150 nan 0.000 0.527 35 Q N 2.478 122.232 119.800 -0.077 0.000 2.584 35 Q HA 0.309 4.649 4.340 0.001 0.000 0.218 35 Q C -0.297 175.603 176.000 -0.167 0.000 1.079 35 Q CA -0.082 55.656 55.803 -0.109 0.000 1.008 35 Q CB 0.671 29.291 28.738 -0.197 0.000 1.267 35 Q HN 0.722 nan 8.270 nan 0.000 0.586 36 E N 0.109 120.226 120.200 -0.138 0.000 3.466 36 E HA 0.172 4.523 4.350 0.001 0.000 0.265 36 E C 0.894 177.216 176.600 -0.463 0.000 1.291 36 E CA -0.343 55.926 56.400 -0.219 0.000 1.226 36 E CB 0.327 30.035 29.700 0.012 0.000 1.404 36 E HN 0.742 nan 8.360 nan 0.000 0.697 37 I N -1.993 118.174 120.570 -0.672 0.000 3.749 37 I HA 0.113 4.283 4.170 0.001 0.000 0.314 37 I C 0.147 175.910 176.117 -0.590 0.000 1.267 37 I CA 0.411 61.263 61.300 -0.747 0.000 1.169 37 I CB -0.113 37.312 38.000 -0.959 0.000 1.009 37 I HN 0.209 nan 8.210 nan 0.000 0.444 38 F N 2.284 122.198 119.950 -0.060 0.000 2.639 38 F HA 0.586 5.113 4.527 0.001 0.000 0.302 38 F C 1.555 177.400 175.800 0.076 0.000 1.097 38 F CA 0.139 58.161 58.000 0.037 0.000 1.294 38 F CB -0.179 38.805 39.000 -0.027 0.000 1.027 38 F HN 0.302 nan 8.300 nan 0.000 0.550 39 G N 0.248 109.116 108.800 0.114 0.000 2.698 39 G HA2 -0.226 3.735 3.960 0.001 0.000 0.233 39 G HA3 -0.226 3.735 3.960 0.001 0.000 0.233 39 G C -0.494 174.433 174.900 0.045 0.000 1.352 39 G CA -0.634 44.521 45.100 0.092 0.000 0.879 39 G HN 0.019 nan 8.290 nan 0.000 0.567 40 V N 2.805 122.746 119.914 0.045 0.000 2.287 40 V HA 0.340 4.461 4.120 0.001 0.000 0.246 40 V C 0.764 176.876 176.094 0.030 0.000 1.165 40 V CA 0.363 62.673 62.300 0.017 0.000 1.088 40 V CB -0.732 31.101 31.823 0.016 0.000 1.242 40 V HN 0.973 nan 8.190 nan 0.000 0.497 41 N N 3.883 122.603 118.700 0.033 0.000 2.879 41 N HA 0.553 5.294 4.740 0.001 0.000 0.329 41 N C 1.350 176.860 175.510 -0.001 0.000 1.337 41 N CA -0.212 52.857 53.050 0.032 0.000 0.844 41 N CB 0.682 39.207 38.487 0.063 0.000 1.236 41 N HN 0.182 nan 8.380 nan 0.000 0.601 42 A N -0.091 122.726 122.820 -0.005 0.000 1.915 42 A HA -0.212 4.109 4.320 0.001 0.000 0.220 42 A C 2.020 179.597 177.584 -0.012 0.000 1.198 42 A CA 1.837 53.864 52.037 -0.018 0.000 0.647 42 A CB -1.481 17.504 19.000 -0.026 0.000 0.825 42 A HN 0.638 nan 8.150 nan 0.000 0.456 43 F N -0.532 119.320 119.950 -0.164 0.000 2.234 43 F HA -0.171 4.357 4.527 0.001 0.000 0.299 43 F C 2.310 177.976 175.800 -0.222 0.000 1.087 43 F CA 1.553 59.418 58.000 -0.226 0.000 1.340 43 F CB -0.038 38.789 39.000 -0.287 0.000 1.031 43 F HN 0.106 nan 8.300 nan 0.000 0.500 44 M N -0.237 119.208 119.600 -0.258 0.000 2.175 44 M HA -0.150 4.330 4.480 0.001 0.000 0.264 44 M C 2.449 178.601 176.300 -0.246 0.000 1.063 44 M CA 1.168 56.287 55.300 -0.300 0.000 1.119 44 M CB -1.376 31.144 32.600 -0.133 0.000 1.377 44 M HN 0.117 nan 8.290 nan 0.000 0.415 45 R N 0.215 120.615 120.500 -0.167 0.000 2.073 45 R HA -0.103 4.237 4.340 0.001 0.000 0.229 45 R C 1.950 178.167 176.300 -0.138 0.000 1.120 45 R CA 1.838 57.869 56.100 -0.115 0.000 0.967 45 R CB -0.716 29.542 30.300 -0.070 0.000 0.862 45 R HN 0.654 nan 8.270 nan 0.000 0.436 46 E N -0.695 119.393 120.200 -0.187 0.000 2.058 46 E HA -0.192 4.158 4.350 0.001 0.000 0.194 46 E C 1.897 178.376 176.600 -0.202 0.000 0.997 46 E CA 2.137 58.430 56.400 -0.178 0.000 0.801 46 E CB -0.345 29.242 29.700 -0.188 0.000 0.746 46 E HN 0.548 nan 8.360 nan 0.000 0.450 47 T N 0.422 114.723 114.554 -0.423 0.000 2.788 47 T HA -0.136 4.214 4.350 0.001 0.000 0.268 47 T C 1.913 176.596 174.700 -0.027 0.000 1.044 47 T CA 1.245 63.176 62.100 -0.281 0.000 1.139 47 T CB -0.205 68.293 68.868 -0.617 0.000 0.867 47 T HN 0.028 nan 8.240 nan 0.000 0.454 48 V N 1.579 121.440 119.914 -0.089 0.000 2.255 48 V HA -0.190 3.931 4.120 0.001 0.000 0.247 48 V C 2.684 178.772 176.094 -0.009 0.000 1.051 48 V CA 2.036 64.310 62.300 -0.043 0.000 1.018 48 V CB -0.831 30.961 31.823 -0.052 0.000 0.641 48 V HN 0.440 nan 8.190 nan 0.000 0.445 49 S N -1.432 114.269 115.700 0.001 0.000 2.419 49 S HA -0.221 4.249 4.470 0.001 0.000 0.233 49 S C 1.451 176.105 174.600 0.091 0.000 1.016 49 S CA 1.494 59.709 58.200 0.025 0.000 0.974 49 S CB -0.439 62.769 63.200 0.014 0.000 0.786 49 S HN 0.783 nan 8.310 nan 0.000 0.492 50 W N 2.517 123.771 121.300 -0.077 0.000 2.355 50 W HA -0.020 4.641 4.660 0.001 0.000 0.309 50 W C 1.497 178.012 176.519 -0.006 0.000 1.206 50 W CA 0.902 58.218 57.345 -0.049 0.000 1.284 50 W CB -0.719 28.691 29.460 -0.084 0.000 1.145 50 W HN 0.203 nan 8.180 nan 0.000 0.502 51 L N 0.705 121.804 121.223 -0.207 0.000 2.109 51 L HA -0.169 4.171 4.340 0.001 0.000 0.207 51 L C 2.562 179.380 176.870 -0.086 0.000 1.086 51 L CA 1.394 56.026 54.840 -0.346 0.000 0.760 51 L CB -1.327 40.551 42.059 -0.301 0.000 0.910 51 L HN 0.046 nan 8.230 nan 0.000 0.437 52 V N -3.452 116.433 119.914 -0.048 0.000 2.515 52 V HA -0.193 3.927 4.120 0.001 0.000 0.250 52 V C 1.697 177.767 176.094 -0.040 0.000 1.058 52 V CA 1.798 64.076 62.300 -0.036 0.000 1.064 52 V CB -0.636 31.158 31.823 -0.048 0.000 0.675 52 V HN 0.303 nan 8.190 nan 0.000 0.461 53 D N -0.015 120.366 120.400 -0.031 0.000 2.269 53 D HA -0.047 4.594 4.640 0.001 0.000 0.208 53 D C 2.194 178.475 176.300 -0.031 0.000 0.963 53 D CA 0.852 54.843 54.000 -0.016 0.000 0.864 53 D CB -0.176 40.642 40.800 0.030 0.000 0.936 53 D HN 0.472 nan 8.370 nan 0.000 0.505 54 Q N -0.469 119.293 119.800 -0.063 0.000 2.425 54 Q HA 0.219 4.559 4.340 0.001 0.000 0.204 54 Q C 1.170 177.131 176.000 -0.065 0.000 0.933 54 Q CA 0.589 56.368 55.803 -0.040 0.000 0.939 54 Q CB 0.587 29.265 28.738 -0.099 0.000 1.044 54 Q HN 0.289 nan 8.270 nan 0.000 0.513 55 G N -0.008 108.729 108.800 -0.105 0.000 2.173 55 G HA2 -0.221 3.740 3.960 0.001 0.000 0.174 55 G HA3 -0.221 3.740 3.960 0.001 0.000 0.174 55 G C -0.574 174.055 174.900 -0.452 0.000 1.025 55 G CA -0.371 44.573 45.100 -0.260 0.000 0.706 55 G HN 0.228 nan 8.290 nan 0.000 0.499 56 Y N -0.449 119.774 120.300 -0.128 0.000 2.659 56 Y HA 0.785 5.336 4.550 0.001 0.000 0.333 56 Y C 0.617 176.450 175.900 -0.112 0.000 1.064 56 Y CA -0.348 57.687 58.100 -0.109 0.000 1.141 56 Y CB 1.670 40.052 38.460 -0.129 0.000 1.316 56 Y HN 0.478 nan 8.280 nan 0.000 0.509 57 A N 0.606 123.479 122.820 0.088 0.000 2.294 57 A HA 0.914 5.235 4.320 0.001 0.000 0.330 57 A C -1.093 176.520 177.584 0.048 0.000 1.133 57 A CA -0.258 51.764 52.037 -0.024 0.000 0.836 57 A CB 0.573 19.567 19.000 -0.010 0.000 1.190 57 A HN 0.853 nan 8.150 nan 0.000 0.492 58 A N 0.335 123.164 122.820 0.016 0.000 2.449 58 A HA 0.679 4.999 4.320 0.001 0.000 0.302 58 A C -1.314 176.309 177.584 0.065 0.000 1.048 58 A CA -0.438 51.618 52.037 0.033 0.000 0.708 58 A CB 1.584 20.581 19.000 -0.006 0.000 1.274 58 A HN 1.338 nan 8.150 nan 0.000 0.410 59 V N 1.022 120.982 119.914 0.077 0.000 2.488 59 V HA 0.376 4.497 4.120 0.001 0.000 0.293 59 V C -0.682 175.446 176.094 0.056 0.000 1.027 59 V CA -0.589 61.767 62.300 0.093 0.000 0.862 59 V CB 1.187 33.107 31.823 0.162 0.000 1.008 59 V HN 1.053 nan 8.190 nan 0.000 0.428 60 C N 9.083 128.403 119.300 0.033 0.000 2.258 60 C HA 0.613 5.073 4.460 0.001 0.000 0.321 60 C C -2.228 172.785 174.990 0.037 0.000 1.168 60 C CA -1.949 57.081 59.018 0.020 0.000 1.531 60 C CB 0.610 28.344 27.740 -0.011 0.000 2.095 60 C HN 0.723 nan 8.230 nan 0.000 0.449 61 P HA 0.132 nan 4.420 nan 0.000 0.275 61 P C -0.763 176.582 177.300 0.075 0.000 1.228 61 P CA 0.258 63.443 63.100 0.143 0.000 0.786 61 P CB 0.809 32.636 31.700 0.211 0.000 0.927 62 D N 2.524 123.015 120.400 0.151 0.000 2.470 62 D HA 0.079 4.720 4.640 0.001 0.000 0.226 62 D C 1.183 177.479 176.300 -0.006 0.000 1.196 62 D CA -0.027 54.028 54.000 0.091 0.000 0.979 62 D CB -0.552 40.343 40.800 0.158 0.000 1.059 62 D HN 0.207 nan 8.370 nan 0.000 0.515 63 L N 2.593 123.764 121.223 -0.087 0.000 2.275 63 L HA -0.129 4.212 4.340 0.001 0.000 0.215 63 L C 1.136 178.096 176.870 0.151 0.000 1.119 63 L CA 0.551 55.345 54.840 -0.077 0.000 0.790 63 L CB -0.294 41.732 42.059 -0.056 0.000 0.919 63 L HN 0.452 nan 8.230 nan 0.000 0.443 64 Y N 0.010 120.390 120.300 0.133 0.000 2.529 64 Y HA 0.134 4.685 4.550 0.001 0.000 0.290 64 Y C 2.339 178.313 175.900 0.122 0.000 1.177 64 Y CA -0.299 57.897 58.100 0.160 0.000 1.305 64 Y CB -0.711 37.815 38.460 0.110 0.000 1.047 64 Y HN 0.076 nan 8.280 nan 0.000 0.522 65 A N 0.046 123.037 122.820 0.285 0.000 2.131 65 A HA -0.213 4.107 4.320 0.001 0.000 0.220 65 A C 2.333 180.106 177.584 0.315 0.000 1.158 65 A CA 1.394 53.608 52.037 0.294 0.000 0.665 65 A CB -0.384 18.817 19.000 0.335 0.000 0.795 65 A HN 0.410 nan 8.150 nan 0.000 0.460 66 R N -1.175 119.414 120.500 0.149 0.000 2.119 66 R HA -0.033 4.308 4.340 0.001 0.000 0.222 66 R C 2.237 178.540 176.300 0.003 0.000 1.088 66 R CA 1.427 57.472 56.100 -0.091 0.000 0.984 66 R CB -0.133 29.983 30.300 -0.306 0.000 0.884 66 R HN 0.690 nan 8.270 nan 0.000 0.447 67 Q N -0.581 119.255 119.800 0.061 0.000 2.178 67 Q HA 0.208 4.549 4.340 0.001 0.000 0.195 67 Q C -0.058 175.958 176.000 0.027 0.000 0.960 67 Q CA 0.720 56.541 55.803 0.030 0.000 0.843 67 Q CB 0.744 29.491 28.738 0.014 0.000 0.927 67 Q HN 0.153 nan 8.270 nan 0.000 0.487 68 A N 1.549 124.401 122.820 0.053 0.000 2.684 68 A HA 0.437 4.757 4.320 0.001 0.000 0.289 68 A C -2.750 174.898 177.584 0.106 0.000 1.139 68 A CA -1.217 50.849 52.037 0.048 0.000 0.793 68 A CB 0.676 19.666 19.000 -0.017 0.000 1.334 68 A HN -0.094 nan 8.150 nan 0.000 0.408 69 P HA 0.314 nan 4.420 nan 0.000 0.266 69 P C 1.247 178.611 177.300 0.107 0.000 1.195 69 P CA 1.990 65.169 63.100 0.132 0.000 0.768 69 P CB 0.807 32.575 31.700 0.113 0.000 0.838 70 G N 1.457 110.325 108.800 0.114 0.000 2.175 70 G HA2 -0.256 3.705 3.960 0.001 0.000 0.265 70 G HA3 -0.256 3.705 3.960 0.001 0.000 0.265 70 G C 0.300 175.257 174.900 0.095 0.000 0.979 70 G CA 0.329 45.484 45.100 0.091 0.000 0.663 70 G HN 0.601 nan 8.290 nan 0.000 0.533 71 T N 0.884 115.512 114.554 0.123 0.000 2.902 71 T HA 0.510 4.861 4.350 0.001 0.000 0.301 71 T C 0.429 175.218 174.700 0.148 0.000 1.012 71 T CA 0.982 63.158 62.100 0.125 0.000 1.151 71 T CB 1.473 70.420 68.868 0.132 0.000 0.946 71 T HN 1.595 nan 8.240 nan 0.000 0.542 72 A N 4.426 127.319 122.820 0.122 0.000 2.530 72 A HA 0.589 4.910 4.320 0.001 0.000 0.279 72 A C -1.025 176.633 177.584 0.125 0.000 1.109 72 A CA -0.762 51.347 52.037 0.121 0.000 0.763 72 A CB 0.561 19.608 19.000 0.077 0.000 1.257 72 A HN 0.558 nan 8.150 nan 0.000 0.424 73 L N 1.266 122.604 121.223 0.192 0.000 2.344 73 L HA 0.590 4.931 4.340 0.001 0.000 0.272 73 L C -0.188 176.752 176.870 0.117 0.000 1.035 73 L CA -0.368 54.598 54.840 0.210 0.000 0.807 73 L CB 1.448 43.725 42.059 0.362 0.000 1.237 73 L HN 0.729 nan 8.230 nan 0.000 0.442 74 D N 2.412 122.832 120.400 0.034 0.000 2.392 74 D HA 0.346 4.987 4.640 0.001 0.000 0.228 74 D C -1.902 174.284 176.300 -0.189 0.000 1.074 74 D CA -1.997 51.936 54.000 -0.112 0.000 0.838 74 D CB 2.045 42.809 40.800 -0.059 0.000 1.067 74 D HN 0.143 nan 8.370 nan 0.000 0.511 75 P HA -0.127 nan 4.420 nan 0.000 0.219 75 P C 0.730 177.916 177.300 -0.191 0.000 1.146 75 P CA 1.053 63.788 63.100 -0.607 0.000 0.808 75 P CB 0.409 31.502 31.700 -1.011 0.000 0.779 76 Q N -1.044 118.657 119.800 -0.164 0.000 2.432 76 Q HA 0.017 4.357 4.340 0.001 0.000 0.205 76 Q C 0.300 176.284 176.000 -0.026 0.000 0.945 76 Q CA 0.559 56.315 55.803 -0.078 0.000 0.924 76 Q CB -0.495 28.191 28.738 -0.088 0.000 1.016 76 Q HN 0.287 nan 8.270 nan 0.000 0.503 77 D N 0.016 120.407 120.400 -0.015 0.000 2.313 77 D HA 0.059 4.699 4.640 0.001 0.000 0.239 77 D C 0.354 176.690 176.300 0.060 0.000 1.142 77 D CA -0.029 53.982 54.000 0.019 0.000 0.847 77 D CB 0.774 41.586 40.800 0.020 0.000 1.082 77 D HN 0.018 nan 8.370 nan 0.000 0.480 78 E N 2.532 122.768 120.200 0.061 0.000 2.048 78 E HA -0.326 4.024 4.350 0.001 0.000 0.202 78 E C 1.884 178.545 176.600 0.102 0.000 1.021 78 E CA 1.484 57.935 56.400 0.085 0.000 0.825 78 E CB -0.059 29.678 29.700 0.062 0.000 0.756 78 E HN 0.649 nan 8.360 nan 0.000 0.454 79 A N 1.238 124.105 122.820 0.078 0.000 1.859 79 A HA -0.316 4.004 4.320 0.001 0.000 0.217 79 A C 2.099 179.747 177.584 0.105 0.000 1.198 79 A CA 1.981 54.066 52.037 0.079 0.000 0.629 79 A CB -0.769 18.265 19.000 0.057 0.000 0.830 79 A HN 0.247 nan 8.150 nan 0.000 0.446 80 Q N -1.268 118.595 119.800 0.105 0.000 2.061 80 Q HA -0.229 4.111 4.340 0.001 0.000 0.204 80 Q C 2.402 178.530 176.000 0.214 0.000 0.984 80 Q CA 1.711 57.595 55.803 0.135 0.000 0.846 80 Q CB -0.259 28.547 28.738 0.115 0.000 0.902 80 Q HN 0.681 nan 8.270 nan 0.000 0.421 81 R N 0.932 121.583 120.500 0.252 0.000 2.139 81 R HA -0.213 4.128 4.340 0.001 0.000 0.243 81 R C 1.918 178.442 176.300 0.373 0.000 1.145 81 R CA 1.623 57.959 56.100 0.394 0.000 0.976 81 R CB -0.011 30.494 30.300 0.341 0.000 0.866 81 R HN 0.301 nan 8.270 nan 0.000 0.449 82 E N -0.121 120.251 120.200 0.287 0.000 2.158 82 E HA -0.170 4.180 4.350 0.001 0.000 0.191 82 E C 1.895 178.626 176.600 0.219 0.000 0.982 82 E CA 0.784 57.354 56.400 0.284 0.000 0.823 82 E CB 0.184 29.987 29.700 0.173 0.000 0.766 82 E HN 0.479 nan 8.360 nan 0.000 0.468 83 Q N 0.058 119.947 119.800 0.149 0.000 2.084 83 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 83 Q C 2.266 178.295 176.000 0.049 0.000 0.978 83 Q CA 1.281 57.132 55.803 0.080 0.000 0.844 83 Q CB -0.199 28.572 28.738 0.055 0.000 0.898 83 Q HN 0.276 nan 8.270 nan 0.000 0.426 84 A N 0.625 123.475 122.820 0.049 0.000 1.892 84 A HA -0.236 4.085 4.320 0.001 0.000 0.218 84 A C 1.828 179.400 177.584 -0.019 0.000 1.188 84 A CA 1.530 53.502 52.037 -0.108 0.000 0.631 84 A CB -1.089 17.672 19.000 -0.398 0.000 0.822 84 A HN 0.431 nan 8.150 nan 0.000 0.447 85 Y N 0.203 120.569 120.300 0.109 0.000 2.224 85 Y HA -0.198 4.353 4.550 0.001 0.000 0.289 85 Y C 2.507 178.481 175.900 0.123 0.000 1.146 85 Y CA 1.569 59.786 58.100 0.194 0.000 1.182 85 Y CB 0.091 38.648 38.460 0.161 0.000 0.983 85 Y HN 0.187 nan 8.280 nan 0.000 0.524 86 K N 0.172 120.704 120.400 0.219 0.000 2.025 86 K HA -0.103 4.217 4.320 0.001 0.000 0.207 86 K C 1.998 178.646 176.600 0.081 0.000 1.049 86 K CA 1.106 57.461 56.287 0.113 0.000 0.933 86 K CB -0.774 31.766 32.500 0.066 0.000 0.714 86 K HN 0.382 nan 8.250 nan 0.000 0.438 87 L N -0.625 120.609 121.223 0.019 0.000 2.093 87 L HA -0.139 4.202 4.340 0.001 0.000 0.208 87 L C 2.470 179.471 176.870 0.217 0.000 1.085 87 L CA 0.856 55.646 54.840 -0.084 0.000 0.755 87 L CB -0.483 41.211 42.059 -0.608 0.000 0.904 87 L HN 0.249 nan 8.230 nan 0.000 0.435 88 W N 1.527 122.866 121.300 0.065 0.000 2.358 88 W HA -0.182 4.478 4.660 0.001 0.000 0.303 88 W C 2.417 179.040 176.519 0.172 0.000 1.208 88 W CA 1.230 58.656 57.345 0.135 0.000 1.274 88 W CB -0.532 28.915 29.460 -0.022 0.000 1.138 88 W HN 0.157 nan 8.180 nan 0.000 0.515 89 Q N -0.390 119.499 119.800 0.149 0.000 2.291 89 Q HA -0.085 4.255 4.340 0.001 0.000 0.206 89 Q C 2.098 178.138 176.000 0.067 0.000 0.976 89 Q CA 1.590 57.384 55.803 -0.015 0.000 0.875 89 Q CB -0.338 28.386 28.738 -0.023 0.000 0.927 89 Q HN 0.299 nan 8.270 nan 0.000 0.450 90 A N -0.350 122.554 122.820 0.139 0.000 2.252 90 A HA 0.108 4.428 4.320 0.001 0.000 0.213 90 A C 0.266 177.949 177.584 0.165 0.000 1.188 90 A CA -0.557 51.545 52.037 0.109 0.000 0.863 90 A CB 0.023 19.061 19.000 0.064 0.000 0.893 90 A HN 0.321 nan 8.150 nan 0.000 0.495 91 F N 1.803 121.850 119.950 0.163 0.000 2.602 91 F HA 0.137 4.665 4.527 0.001 0.000 0.385 91 F C 0.240 176.121 175.800 0.135 0.000 1.063 91 F CA -0.021 58.101 58.000 0.204 0.000 1.233 91 F CB 0.480 39.683 39.000 0.338 0.000 1.067 91 F HN 0.156 nan 8.300 nan 0.000 0.564 92 D N 7.389 127.469 120.400 -0.533 0.000 2.396 92 D HA 0.097 4.737 4.640 0.001 0.000 0.225 92 D C 0.911 176.958 176.300 -0.421 0.000 1.121 92 D CA -0.352 53.453 54.000 -0.326 0.000 0.853 92 D CB 0.878 41.508 40.800 -0.283 0.000 1.043 92 D HN 0.507 nan 8.370 nan 0.000 0.500 93 M N 2.211 121.799 119.600 -0.021 0.000 2.213 93 M HA -0.105 4.375 4.480 0.001 0.000 0.263 93 M C 1.458 177.803 176.300 0.075 0.000 1.062 93 M CA 1.053 56.449 55.300 0.159 0.000 1.105 93 M CB -0.407 32.340 32.600 0.246 0.000 1.385 93 M HN 0.461 nan 8.290 nan 0.000 0.417 94 E N 0.587 120.801 120.200 0.023 0.000 2.051 94 E HA -0.116 4.234 4.350 0.001 0.000 0.192 94 E C 2.126 178.735 176.600 0.015 0.000 0.991 94 E CA 1.625 58.045 56.400 0.034 0.000 0.799 94 E CB -0.365 29.350 29.700 0.024 0.000 0.748 94 E HN 0.494 nan 8.360 nan 0.000 0.449 95 A N 1.107 123.888 122.820 -0.065 0.000 1.969 95 A HA -0.041 4.280 4.320 0.001 0.000 0.218 95 A C 2.474 180.008 177.584 -0.084 0.000 1.169 95 A CA 1.740 53.726 52.037 -0.084 0.000 0.635 95 A CB -0.969 17.928 19.000 -0.171 0.000 0.810 95 A HN 0.330 nan 8.150 nan 0.000 0.445 96 G N -0.409 108.323 108.800 -0.114 0.000 2.440 96 G HA2 -0.146 3.814 3.960 0.001 0.000 0.218 96 G HA3 -0.146 3.814 3.960 0.001 0.000 0.218 96 G C 1.454 176.420 174.900 0.109 0.000 1.154 96 G CA 1.340 46.481 45.100 0.067 0.000 0.767 96 G HN 0.339 nan 8.290 nan 0.000 0.552 97 V N 1.330 121.318 119.914 0.124 0.000 2.548 97 V HA 0.009 4.130 4.120 0.001 0.000 0.249 97 V C 3.034 179.238 176.094 0.184 0.000 1.055 97 V CA 1.704 64.099 62.300 0.158 0.000 1.065 97 V CB -0.706 31.210 31.823 0.156 0.000 0.681 97 V HN 0.434 nan 8.190 nan 0.000 0.462 98 G N -0.087 108.797 108.800 0.139 0.000 2.404 98 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 98 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 98 G C 1.204 176.172 174.900 0.114 0.000 1.174 98 G CA 0.889 46.076 45.100 0.145 0.000 0.780 98 G HN 0.482 nan 8.290 nan 0.000 0.537 99 D N 0.284 120.715 120.400 0.052 0.000 2.149 99 D HA -0.084 4.556 4.640 0.001 0.000 0.198 99 D C 2.407 178.756 176.300 0.082 0.000 0.990 99 D CA 0.393 54.385 54.000 -0.013 0.000 0.839 99 D CB -0.285 40.245 40.800 -0.451 0.000 0.948 99 D HN 0.123 nan 8.370 nan 0.000 0.460 100 L N 1.153 122.413 121.223 0.063 0.000 2.046 100 L HA -0.127 4.213 4.340 0.001 0.000 0.208 100 L C 2.165 179.109 176.870 0.124 0.000 1.077 100 L CA 1.515 56.416 54.840 0.103 0.000 0.747 100 L CB -0.673 41.455 42.059 0.115 0.000 0.896 100 L HN 0.005 nan 8.230 nan 0.000 0.432 101 E N -0.342 119.927 120.200 0.116 0.000 2.077 101 E HA -0.207 4.144 4.350 0.001 0.000 0.193 101 E C 2.059 178.632 176.600 -0.045 0.000 0.989 101 E CA 1.347 57.739 56.400 -0.014 0.000 0.800 101 E CB 0.108 29.717 29.700 -0.151 0.000 0.746 101 E HN 0.457 nan 8.360 nan 0.000 0.452 102 A N 1.218 124.052 122.820 0.022 0.000 1.898 102 A HA -0.026 4.294 4.320 0.001 0.000 0.216 102 A C 2.443 180.072 177.584 0.076 0.000 1.181 102 A CA 2.018 54.060 52.037 0.007 0.000 0.620 102 A CB -0.692 18.360 19.000 0.087 0.000 0.819 102 A HN 0.353 nan 8.150 nan 0.000 0.442 103 A N -0.115 122.814 122.820 0.181 0.000 1.933 103 A HA -0.068 4.253 4.320 0.001 0.000 0.218 103 A C 2.099 179.767 177.584 0.139 0.000 1.175 103 A CA 1.480 53.623 52.037 0.177 0.000 0.628 103 A CB -0.591 18.544 19.000 0.225 0.000 0.814 103 A HN 0.501 nan 8.150 nan 0.000 0.444 104 I N -1.018 119.597 120.570 0.074 0.000 2.226 104 I HA -0.264 3.906 4.170 0.001 0.000 0.245 104 I C 2.805 178.881 176.117 -0.068 0.000 1.100 104 I CA 1.305 62.616 61.300 0.017 0.000 1.374 104 I CB -0.319 37.690 38.000 0.016 0.000 1.057 104 I HN 0.291 nan 8.210 nan 0.000 0.413 105 R N -0.307 120.135 120.500 -0.096 0.000 2.073 105 R HA -0.229 4.111 4.340 0.001 0.000 0.234 105 R C 2.416 178.567 176.300 -0.248 0.000 1.134 105 R CA 1.886 57.860 56.100 -0.211 0.000 0.952 105 R CB -0.675 29.553 30.300 -0.120 0.000 0.850 105 R HN 0.322 nan 8.270 nan 0.000 0.433 106 Y N 1.370 121.569 120.300 -0.168 0.000 2.069 106 Y HA -0.345 4.205 4.550 0.001 0.000 0.278 106 Y C 2.302 178.113 175.900 -0.148 0.000 1.175 106 Y CA 1.736 59.761 58.100 -0.125 0.000 1.134 106 Y CB -0.524 37.882 38.460 -0.090 0.000 0.965 106 Y HN 0.091 nan 8.280 nan 0.000 0.498 107 A N 0.678 123.469 122.820 -0.047 0.000 1.908 107 A HA -0.236 4.085 4.320 0.001 0.000 0.218 107 A C 2.268 179.716 177.584 -0.227 0.000 1.181 107 A CA 2.018 54.000 52.037 -0.092 0.000 0.627 107 A CB -0.712 18.320 19.000 0.053 0.000 0.818 107 A HN 0.597 nan 8.150 nan 0.000 0.445 108 R N -1.211 119.103 120.500 -0.309 0.000 2.152 108 R HA -0.106 4.234 4.340 0.001 0.000 0.232 108 R C 0.906 177.038 176.300 -0.281 0.000 1.117 108 R CA 1.329 57.233 56.100 -0.326 0.000 0.981 108 R CB -0.323 29.715 30.300 -0.438 0.000 0.870 108 R HN 0.637 nan 8.270 nan 0.000 0.451 109 H N -0.083 118.848 119.070 -0.232 0.000 2.520 109 H HA 0.208 4.764 4.556 0.001 0.000 0.284 109 H C 0.263 175.364 175.328 -0.378 0.000 1.037 109 H CA -0.096 55.794 56.048 -0.262 0.000 1.168 109 H CB 0.191 29.818 29.762 -0.225 0.000 1.497 109 H HN 0.020 nan 8.280 nan 0.000 0.547 110 Q N 0.796 120.330 119.800 -0.443 0.000 2.368 110 Q HA 0.115 4.455 4.340 0.001 0.000 0.237 110 Q C -1.326 174.326 176.000 -0.579 0.000 0.987 110 Q CA -1.981 53.412 55.803 -0.684 0.000 0.896 110 Q CB 0.765 28.778 28.738 -1.209 0.000 1.241 110 Q HN 0.117 nan 8.270 nan 0.000 0.485 111 P HA -0.147 nan 4.420 nan 0.000 0.219 111 P C 0.595 177.793 177.300 -0.169 0.000 1.146 111 P CA 1.429 64.386 63.100 -0.239 0.000 0.808 111 P CB -0.018 31.610 31.700 -0.119 0.000 0.779 112 Y N -3.058 117.213 120.300 -0.049 0.000 2.500 112 Y HA 0.381 4.931 4.550 0.001 0.000 0.270 112 Y C 1.054 176.928 175.900 -0.043 0.000 1.134 112 Y CA -0.843 57.232 58.100 -0.042 0.000 1.293 112 Y CB -1.135 37.304 38.460 -0.036 0.000 1.063 112 Y HN -0.258 nan 8.280 nan 0.000 0.534 113 S N 2.636 118.253 115.700 -0.138 0.000 2.562 113 S HA 0.013 4.484 4.470 0.001 0.000 0.281 113 S C 1.063 175.653 174.600 -0.016 0.000 1.333 113 S CA -0.122 58.058 58.200 -0.033 0.000 1.052 113 S CB 0.088 63.182 63.200 -0.177 0.000 0.884 113 S HN 0.700 nan 8.310 nan 0.000 0.506 114 N N 3.103 121.808 118.700 0.009 0.000 2.276 114 N HA 0.181 4.921 4.740 0.001 0.000 0.212 114 N C 1.062 176.564 175.510 -0.013 0.000 1.127 114 N CA 0.635 53.681 53.050 -0.006 0.000 0.834 114 N CB -0.181 38.301 38.487 -0.008 0.000 1.014 114 N HN 0.935 nan 8.380 nan 0.000 0.491 115 G N -0.055 108.731 108.800 -0.022 0.000 2.225 115 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 115 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 115 G C -0.225 174.661 174.900 -0.024 0.000 0.988 115 G CA 0.193 45.279 45.100 -0.024 0.000 0.625 115 G HN 0.373 nan 8.290 nan 0.000 0.527 116 K N 0.561 120.955 120.400 -0.011 0.000 2.172 116 K HA 0.699 5.020 4.320 0.001 0.000 0.276 116 K C -0.217 176.387 176.600 0.006 0.000 1.013 116 K CA -0.443 55.842 56.287 -0.004 0.000 0.913 116 K CB 2.244 34.748 32.500 0.007 0.000 1.055 116 K HN 0.267 nan 8.250 nan 0.000 0.461 117 V N 1.306 121.216 119.914 -0.007 0.000 2.623 117 V HA 0.564 4.684 4.120 0.001 0.000 0.304 117 V C 0.305 176.395 176.094 -0.006 0.000 1.054 117 V CA -1.036 61.265 62.300 0.001 0.000 0.882 117 V CB 2.072 33.885 31.823 -0.017 0.000 1.002 117 V HN 0.880 nan 8.190 nan 0.000 0.424 118 G N 2.693 111.494 108.800 0.001 0.000 2.511 118 G HA2 0.779 4.739 3.960 0.001 0.000 0.318 118 G HA3 0.779 4.739 3.960 0.001 0.000 0.318 118 G C -1.835 173.061 174.900 -0.007 0.000 1.210 118 G CA -0.723 44.369 45.100 -0.012 0.000 0.969 118 G HN 0.642 nan 8.290 nan 0.000 0.484 119 L N 0.806 122.030 121.223 0.001 0.000 2.438 119 L HA 0.695 5.035 4.340 0.001 0.000 0.270 119 L C -1.020 175.838 176.870 -0.020 0.000 0.972 119 L CA -0.641 54.198 54.840 -0.001 0.000 0.831 119 L CB 2.205 44.272 42.059 0.013 0.000 1.273 119 L HN 0.338 nan 8.230 nan 0.000 0.405 120 V N 4.032 123.929 119.914 -0.028 0.000 2.495 120 V HA 0.931 5.052 4.120 0.001 0.000 0.298 120 V C 0.412 176.441 176.094 -0.108 0.000 1.031 120 V CA -0.162 62.097 62.300 -0.068 0.000 0.871 120 V CB 1.416 33.231 31.823 -0.014 0.000 0.988 120 V HN 0.924 nan 8.190 nan 0.000 0.432 121 G N 2.781 111.444 108.800 -0.227 0.000 2.591 121 G HA2 0.721 4.681 3.960 0.001 0.000 0.306 121 G HA3 0.721 4.681 3.960 0.001 0.000 0.306 121 G C -1.885 172.785 174.900 -0.383 0.000 1.334 121 G CA -0.366 44.626 45.100 -0.180 0.000 0.981 121 G HN 0.421 nan 8.290 nan 0.000 0.491 125 G N 0.095 108.782 108.800 -0.188 0.000 2.448 125 G HA2 -0.042 3.919 3.960 0.001 0.000 0.219 125 G HA3 -0.042 3.919 3.960 0.001 0.000 0.219 125 G C 1.313 176.194 174.900 -0.033 0.000 1.127 125 G CA 0.772 45.816 45.100 -0.094 0.000 0.766 125 G HN 0.640 nan 8.290 nan 0.000 0.552 126 G N 0.837 109.615 108.800 -0.037 0.000 2.422 126 G HA2 0.105 4.065 3.960 0.001 0.000 0.218 126 G HA3 0.105 4.065 3.960 0.001 0.000 0.218 126 G C 1.910 176.937 174.900 0.211 0.000 1.140 126 G CA 1.368 46.489 45.100 0.036 0.000 0.775 126 G HN 0.582 nan 8.290 nan 0.000 0.545 127 A N 0.279 123.190 122.820 0.153 0.000 1.898 127 A HA 0.233 4.553 4.320 0.001 0.000 0.214 127 A C 2.260 180.003 177.584 0.265 0.000 1.183 127 A CA 0.946 53.115 52.037 0.221 0.000 0.622 127 A CB -0.299 18.796 19.000 0.158 0.000 0.824 127 A HN 0.256 nan 8.150 nan 0.000 0.444 128 L N -0.187 121.135 121.223 0.166 0.000 2.093 128 L HA -0.072 4.269 4.340 0.001 0.000 0.208 128 L C 2.924 179.883 176.870 0.149 0.000 1.085 128 L CA 1.713 56.644 54.840 0.152 0.000 0.755 128 L CB -1.222 40.894 42.059 0.095 0.000 0.904 128 L HN 0.407 nan 8.230 nan 0.000 0.435 129 A N -1.170 121.736 122.820 0.142 0.000 1.902 129 A HA -0.278 4.043 4.320 0.001 0.000 0.217 129 A C 2.287 179.986 177.584 0.193 0.000 1.181 129 A CA 1.682 53.782 52.037 0.106 0.000 0.623 129 A CB -0.945 18.058 19.000 0.005 0.000 0.818 129 A HN 0.387 nan 8.150 nan 0.000 0.443 130 F N 0.258 120.366 119.950 0.263 0.000 2.102 130 F HA -0.146 4.382 4.527 0.001 0.000 0.298 130 F C 1.809 177.689 175.800 0.133 0.000 1.105 130 F CA 1.493 59.693 58.000 0.334 0.000 1.239 130 F CB -0.277 38.927 39.000 0.340 0.000 0.991 130 F HN 0.133 nan 8.300 nan 0.000 0.474 131 L N -0.005 121.261 121.223 0.071 0.000 2.046 131 L HA -0.171 4.169 4.340 0.001 0.000 0.208 131 L C 2.524 179.299 176.870 -0.158 0.000 1.077 131 L CA 1.280 56.083 54.840 -0.062 0.000 0.747 131 L CB -1.497 40.619 42.059 0.096 0.000 0.896 131 L HN 0.062 nan 8.230 nan 0.000 0.432 132 V N -0.366 119.500 119.914 -0.080 0.000 2.490 132 V HA -0.251 3.870 4.120 0.001 0.000 0.250 132 V C 2.685 178.651 176.094 -0.212 0.000 1.061 132 V CA 1.370 63.594 62.300 -0.127 0.000 1.064 132 V CB -1.102 30.738 31.823 0.028 0.000 0.670 132 V HN 0.481 nan 8.190 nan 0.000 0.461 133 A N 0.128 122.846 122.820 -0.169 0.000 1.898 133 A HA -0.062 4.258 4.320 0.001 0.000 0.216 133 A C 2.396 179.831 177.584 -0.248 0.000 1.181 133 A CA 1.861 53.802 52.037 -0.160 0.000 0.620 133 A CB -0.676 18.257 19.000 -0.111 0.000 0.819 133 A HN 0.560 nan 8.150 nan 0.000 0.442 134 A N -0.786 121.789 122.820 -0.408 0.000 2.015 134 A HA -0.061 4.260 4.320 0.001 0.000 0.219 134 A C 2.014 179.430 177.584 -0.280 0.000 1.163 134 A CA 1.481 53.295 52.037 -0.372 0.000 0.646 134 A CB -0.210 18.523 19.000 -0.445 0.000 0.806 134 A HN 0.332 nan 8.150 nan 0.000 0.448 135 K N -1.544 118.626 120.400 -0.384 0.000 2.243 135 K HA 0.084 4.405 4.320 0.001 0.000 0.201 135 K C 1.242 177.563 176.600 -0.465 0.000 1.051 135 K CA 0.868 56.816 56.287 -0.565 0.000 0.970 135 K CB -0.247 31.537 32.500 -1.192 0.000 0.755 135 K HN 0.796 nan 8.250 nan 0.000 0.465 136 G N 1.099 109.720 108.800 -0.298 0.000 2.132 136 G HA2 -0.279 3.682 3.960 0.001 0.000 0.228 136 G HA3 -0.279 3.682 3.960 0.001 0.000 0.228 136 G C 0.611 175.457 174.900 -0.091 0.000 1.000 136 G CA 0.259 45.330 45.100 -0.049 0.000 0.693 136 G HN 0.416 nan 8.290 nan 0.000 0.515 137 Y N -0.408 119.836 120.300 -0.094 0.000 2.509 137 Y HA 0.214 4.765 4.550 0.001 0.000 0.293 137 Y C 1.815 177.629 175.900 -0.145 0.000 1.133 137 Y CA 0.540 58.586 58.100 -0.090 0.000 1.283 137 Y CB 0.195 38.639 38.460 -0.027 0.000 1.001 137 Y HN 0.456 nan 8.280 nan 0.000 0.555 138 V N -4.153 115.714 119.914 -0.077 0.000 3.113 138 V HA 0.274 4.395 4.120 0.001 0.000 0.316 138 V C 0.249 176.195 176.094 -0.248 0.000 1.125 138 V CA -1.042 61.192 62.300 -0.111 0.000 1.026 138 V CB 1.773 33.576 31.823 -0.034 0.000 1.080 138 V HN -0.098 nan 8.190 nan 0.000 0.444 139 D N 1.039 121.358 120.400 -0.134 0.000 2.103 139 D HA 0.027 4.667 4.640 0.001 0.000 0.199 139 D C 0.668 176.942 176.300 -0.044 0.000 0.978 139 D CA 1.618 55.560 54.000 -0.098 0.000 0.829 139 D CB 0.309 41.074 40.800 -0.059 0.000 0.981 139 D HN 0.758 nan 8.370 nan 0.000 0.464 140 R N -0.807 119.676 120.500 -0.028 0.000 2.604 140 R HA 0.703 5.044 4.340 0.001 0.000 0.261 140 R C -1.663 174.718 176.300 0.136 0.000 1.080 140 R CA -0.909 55.226 56.100 0.058 0.000 0.917 140 R CB 1.554 31.752 30.300 -0.171 0.000 1.252 140 R HN -0.087 nan 8.270 nan 0.000 0.456 141 A N 1.974 124.918 122.820 0.207 0.000 2.374 141 A HA 0.780 5.100 4.320 0.001 0.000 0.317 141 A C -0.990 176.561 177.584 -0.056 0.000 1.094 141 A CA -0.847 51.232 52.037 0.070 0.000 0.765 141 A CB 2.156 21.156 19.000 0.001 0.000 1.268 141 A HN 0.393 nan 8.150 nan 0.000 0.438 142 V N 0.732 120.540 119.914 -0.177 0.000 2.588 142 V HA 0.765 4.886 4.120 0.001 0.000 0.304 142 V C 0.480 176.277 176.094 -0.495 0.000 1.042 142 V CA -0.144 61.911 62.300 -0.407 0.000 0.877 142 V CB 1.974 33.704 31.823 -0.155 0.000 0.996 142 V HN 1.283 nan 8.190 nan 0.000 0.425 143 G N 2.438 110.728 108.800 -0.849 0.000 2.530 143 G HA2 0.643 4.604 3.960 0.001 0.000 0.316 143 G HA3 0.643 4.604 3.960 0.001 0.000 0.316 143 G C -1.718 172.944 174.900 -0.396 0.000 1.298 143 G CA -0.405 44.361 45.100 -0.557 0.000 0.948 143 G HN 0.512 nan 8.290 nan 0.000 0.486 144 Y N 1.777 121.752 120.300 -0.542 0.000 2.331 144 Y HA 0.299 4.849 4.550 0.001 0.000 0.338 144 Y C 0.134 175.543 175.900 -0.819 0.000 0.976 144 Y CA -0.668 57.012 58.100 -0.700 0.000 1.137 144 Y CB 1.187 38.945 38.460 -1.170 0.000 1.172 144 Y HN 0.768 nan 8.280 nan 0.000 0.478 145 Y N 0.399 120.785 120.300 0.144 0.000 2.986 145 Y HA -0.242 4.309 4.550 0.001 0.000 0.200 145 Y C 0.436 176.386 175.900 0.082 0.000 1.324 145 Y CA -0.292 57.889 58.100 0.136 0.000 0.825 145 Y CB -1.974 36.584 38.460 0.163 0.000 1.251 145 Y HN 0.681 nan 8.280 nan 0.000 0.413 146 G N 0.570 109.447 108.800 0.128 0.000 2.442 146 G HA2 0.464 4.424 3.960 0.001 0.000 0.249 146 G HA3 0.464 4.424 3.960 0.001 0.000 0.249 146 G C 0.006 174.962 174.900 0.092 0.000 1.263 146 G CA -0.321 44.839 45.100 0.100 0.000 0.846 146 G HN 1.288 nan 8.290 nan 0.000 0.555 147 V N 1.000 120.957 119.914 0.072 0.000 2.532 147 V HA 0.823 4.943 4.120 0.001 0.000 0.295 147 V C 1.115 177.297 176.094 0.146 0.000 1.041 147 V CA 0.061 62.431 62.300 0.118 0.000 0.926 147 V CB 0.887 32.773 31.823 0.104 0.000 0.992 147 V HN 2.094 nan 8.190 nan 0.000 0.457 148 G N 2.700 111.589 108.800 0.149 0.000 2.153 148 G HA2 -0.223 3.738 3.960 0.001 0.000 0.252 148 G HA3 -0.223 3.738 3.960 0.001 0.000 0.252 148 G C 0.263 175.193 174.900 0.049 0.000 0.994 148 G CA 0.423 45.596 45.100 0.122 0.000 0.698 148 G HN 0.941 nan 8.290 nan 0.000 0.521 149 L N 1.368 122.577 121.223 -0.024 0.000 2.083 149 L HA -0.001 4.339 4.340 0.001 0.000 0.209 149 L C 2.930 179.699 176.870 -0.168 0.000 1.083 149 L CA 2.585 57.316 54.840 -0.181 0.000 0.752 149 L CB -0.385 41.472 42.059 -0.337 0.000 0.899 149 L HN 0.632 nan 8.230 nan 0.000 0.433 150 E N -0.331 119.818 120.200 -0.085 0.000 2.265 150 E HA -0.226 4.124 4.350 0.001 0.000 0.196 150 E C 1.363 177.961 176.600 -0.002 0.000 0.996 150 E CA 1.022 57.395 56.400 -0.045 0.000 0.832 150 E CB -0.384 29.311 29.700 -0.009 0.000 0.756 150 E HN 0.421 nan 8.360 nan 0.000 0.491 151 K N 0.233 120.644 120.400 0.017 0.000 2.459 151 K HA 0.047 4.368 4.320 0.001 0.000 0.193 151 K C 1.077 177.714 176.600 0.062 0.000 1.030 151 K CA 0.338 56.651 56.287 0.044 0.000 1.026 151 K CB 0.367 32.904 32.500 0.061 0.000 0.809 151 K HN 0.180 nan 8.250 nan 0.000 0.504 152 Q N 0.429 120.260 119.800 0.051 0.000 2.175 152 Q HA 0.216 4.557 4.340 0.001 0.000 0.225 152 Q C 1.610 177.700 176.000 0.150 0.000 0.837 152 Q CA -0.052 55.828 55.803 0.127 0.000 1.032 152 Q CB 0.447 29.303 28.738 0.197 0.000 1.137 152 Q HN 0.260 nan 8.270 nan 0.000 0.483 153 L N 0.404 121.681 121.223 0.091 0.000 2.187 153 L HA -0.233 4.108 4.340 0.001 0.000 0.213 153 L C 2.333 179.273 176.870 0.117 0.000 1.100 153 L CA 1.570 56.478 54.840 0.112 0.000 0.765 153 L CB -1.068 41.042 42.059 0.086 0.000 0.904 153 L HN 0.390 nan 8.230 nan 0.000 0.437 154 N N 0.886 119.647 118.700 0.102 0.000 2.453 154 N HA -0.174 4.567 4.740 0.001 0.000 0.183 154 N C 1.867 177.423 175.510 0.078 0.000 1.041 154 N CA 1.192 54.288 53.050 0.077 0.000 0.900 154 N CB -0.398 38.126 38.487 0.061 0.000 0.961 154 N HN 0.454 nan 8.380 nan 0.000 0.443 155 K N -0.164 120.314 120.400 0.130 0.000 2.404 155 K HA 0.214 4.535 4.320 0.001 0.000 0.194 155 K C 1.682 178.303 176.600 0.036 0.000 1.023 155 K CA 0.112 56.445 56.287 0.076 0.000 1.094 155 K CB 0.461 33.011 32.500 0.083 0.000 0.841 155 K HN 0.220 nan 8.250 nan 0.000 0.523 156 V N 1.927 121.903 119.914 0.102 0.000 2.282 156 V HA -0.215 3.906 4.120 0.001 0.000 0.249 156 V C -1.042 175.018 176.094 -0.057 0.000 1.057 156 V CA 1.930 64.232 62.300 0.004 0.000 1.032 156 V CB -0.941 30.871 31.823 -0.019 0.000 0.645 156 V HN 0.222 nan 8.190 nan 0.000 0.447 157 P HA -0.099 nan 4.420 nan 0.000 0.225 157 P C 1.340 178.604 177.300 -0.060 0.000 1.148 157 P CA 1.038 64.114 63.100 -0.039 0.000 0.779 157 P CB -0.034 31.655 31.700 -0.019 0.000 0.780 158 E N -0.691 119.463 120.200 -0.077 0.000 2.371 158 E HA 0.003 4.354 4.350 0.001 0.000 0.194 158 E C 0.638 177.163 176.600 -0.125 0.000 1.012 158 E CA 0.085 56.428 56.400 -0.094 0.000 0.860 158 E CB 0.033 29.674 29.700 -0.098 0.000 0.811 158 E HN 0.097 nan 8.360 nan 0.000 0.502 159 V N 1.780 121.601 119.914 -0.155 0.000 2.415 159 V HA 0.064 4.185 4.120 0.001 0.000 0.267 159 V C 0.046 176.071 176.094 -0.116 0.000 1.042 159 V CA 0.036 62.246 62.300 -0.150 0.000 1.000 159 V CB 0.533 32.230 31.823 -0.209 0.000 1.015 159 V HN 0.038 nan 8.190 nan 0.000 0.478 160 K N 5.702 126.013 120.400 -0.148 0.000 2.514 160 K HA 0.412 4.733 4.320 0.001 0.000 0.207 160 K C -0.408 175.899 176.600 -0.487 0.000 1.035 160 K CA -0.273 55.850 56.287 -0.273 0.000 1.113 160 K CB 0.199 32.517 32.500 -0.303 0.000 0.846 160 K HN 0.807 nan 8.250 nan 0.000 0.491 161 H N 0.083 119.141 119.070 -0.020 0.000 2.806 161 H HA 0.261 4.817 4.556 0.001 0.000 0.367 161 H C -2.745 172.611 175.328 0.047 0.000 1.136 161 H CA -2.381 53.670 56.048 0.004 0.000 1.178 161 H CB 1.836 31.596 29.762 -0.004 0.000 1.718 161 H HN -0.150 nan 8.280 nan 0.000 0.540 162 P HA 0.198 nan 4.420 nan 0.000 0.265 162 P C -1.008 176.548 177.300 0.426 0.000 1.187 162 P CA 0.109 63.380 63.100 0.284 0.000 0.766 162 P CB 0.626 32.474 31.700 0.246 0.000 0.820 163 A N 2.714 125.743 122.820 0.348 0.000 2.488 163 A HA 0.679 5.000 4.320 0.001 0.000 0.298 163 A C -1.827 175.659 177.584 -0.163 0.000 1.044 163 A CA -0.533 51.596 52.037 0.154 0.000 0.693 163 A CB 1.068 20.208 19.000 0.232 0.000 1.272 163 A HN 0.501 nan 8.150 nan 0.000 0.402 164 L N 1.605 122.431 121.223 -0.662 0.000 2.386 164 L HA 0.945 5.286 4.340 0.001 0.000 0.271 164 L C -1.881 174.481 176.870 -0.846 0.000 0.993 164 L CA -0.384 53.995 54.840 -0.768 0.000 0.819 164 L CB 1.338 42.615 42.059 -1.304 0.000 1.294 164 L HN 0.572 nan 8.230 nan 0.000 0.414 165 F N 3.006 122.650 119.950 -0.510 0.000 2.551 165 F HA 0.576 5.104 4.527 0.001 0.000 0.316 165 F C -0.266 175.184 175.800 -0.584 0.000 1.089 165 F CA -0.532 57.183 58.000 -0.475 0.000 0.915 165 F CB 1.794 40.631 39.000 -0.272 0.000 1.186 165 F HN 0.384 nan 8.300 nan 0.000 0.456 166 H N 4.570 123.581 119.070 -0.099 0.000 2.646 166 H HA 0.506 5.063 4.556 0.001 0.000 0.328 166 H C -0.842 174.571 175.328 0.142 0.000 0.998 166 H CA -0.639 55.466 56.048 0.095 0.000 1.225 166 H CB 1.684 31.335 29.762 -0.185 0.000 1.457 166 H HN 0.374 nan 8.280 nan 0.000 0.505 167 M N 1.844 121.564 119.600 0.200 0.000 2.326 167 M HA 0.295 4.776 4.480 0.001 0.000 0.306 167 M C 0.764 177.306 176.300 0.403 0.000 1.054 167 M CA -0.740 54.613 55.300 0.089 0.000 0.922 167 M CB 2.071 34.164 32.600 -0.845 0.000 1.632 167 M HN 0.637 nan 8.290 nan 0.000 0.436 168 G N 0.831 109.945 108.800 0.523 0.000 2.432 168 G HA2 0.443 4.403 3.960 0.001 0.000 0.257 168 G HA3 0.443 4.403 3.960 0.001 0.000 0.257 168 G C 0.808 175.958 174.900 0.417 0.000 1.238 168 G CA -0.152 45.167 45.100 0.366 0.000 0.838 168 G HN 0.935 nan 8.290 nan 0.000 0.547 169 G N 0.417 109.390 108.800 0.287 0.000 2.408 169 G HA2 -0.096 3.864 3.960 0.001 0.000 0.217 169 G HA3 -0.096 3.864 3.960 0.001 0.000 0.217 169 G C 1.101 176.075 174.900 0.124 0.000 1.150 169 G CA 0.383 45.609 45.100 0.210 0.000 0.776 169 G HN 0.608 nan 8.290 nan 0.000 0.542 170 Q N 0.738 120.602 119.800 0.107 0.000 2.375 170 Q HA 0.197 4.537 4.340 0.001 0.000 0.316 170 Q C -0.938 175.123 176.000 0.102 0.000 0.927 170 Q CA -0.399 55.447 55.803 0.072 0.000 1.029 170 Q CB 0.780 29.540 28.738 0.037 0.000 1.202 170 Q HN 0.173 nan 8.270 nan 0.000 0.431 171 D N -0.339 120.162 120.400 0.167 0.000 2.316 171 D HA 0.065 4.706 4.640 0.001 0.000 0.245 171 D C 1.197 177.583 176.300 0.144 0.000 1.171 171 D CA 0.186 54.309 54.000 0.205 0.000 0.856 171 D CB 0.780 41.775 40.800 0.324 0.000 1.090 171 D HN 0.579 nan 8.370 nan 0.000 0.476 172 H N 3.592 122.683 119.070 0.035 0.000 2.387 172 H HA -0.152 4.405 4.556 0.001 0.000 0.299 172 H C 1.633 176.929 175.328 -0.054 0.000 1.099 172 H CA 1.665 57.663 56.048 -0.083 0.000 1.315 172 H CB -0.682 28.932 29.762 -0.246 0.000 1.380 172 H HN 0.503 nan 8.280 nan 0.000 0.513 173 F N 0.254 120.286 119.950 0.136 0.000 2.494 173 F HA 0.145 4.672 4.527 0.001 0.000 0.298 173 F C 0.683 176.572 175.800 0.150 0.000 1.106 173 F CA 0.714 58.812 58.000 0.163 0.000 1.452 173 F CB 0.444 39.565 39.000 0.202 0.000 1.085 173 F HN 0.205 nan 8.300 nan 0.000 0.569 174 V N 1.382 121.471 119.914 0.291 0.000 2.289 174 V HA 0.285 4.405 4.120 0.001 0.000 0.272 174 V C -2.260 173.914 176.094 0.133 0.000 1.026 174 V CA -2.080 60.356 62.300 0.227 0.000 0.807 174 V CB 0.576 32.576 31.823 0.295 0.000 1.044 174 V HN -0.168 nan 8.190 nan 0.000 0.443 175 P HA 0.161 nan 4.420 nan 0.000 0.269 175 P C 1.095 178.394 177.300 -0.001 0.000 1.209 175 P CA 0.123 63.243 63.100 0.034 0.000 0.776 175 P CB 1.003 32.721 31.700 0.030 0.000 0.876 176 A N 5.291 128.090 122.820 -0.035 0.000 1.940 176 A HA -0.194 4.127 4.320 0.001 0.000 0.221 176 A C -0.469 177.062 177.584 -0.088 0.000 1.190 176 A CA 2.122 54.109 52.037 -0.084 0.000 0.647 176 A CB -2.483 16.470 19.000 -0.079 0.000 0.821 176 A HN 0.522 nan 8.150 nan 0.000 0.457 177 P HA -0.041 nan 4.420 nan 0.000 0.217 177 P C 1.659 178.935 177.300 -0.039 0.000 1.151 177 P CA 1.544 64.617 63.100 -0.045 0.000 0.828 177 P CB -0.103 31.583 31.700 -0.023 0.000 0.788 178 S N -0.591 115.100 115.700 -0.015 0.000 2.383 178 S HA -0.165 4.306 4.470 0.001 0.000 0.229 178 S C 1.966 176.563 174.600 -0.005 0.000 1.030 178 S CA 1.033 59.238 58.200 0.007 0.000 1.002 178 S CB -0.616 62.614 63.200 0.050 0.000 0.829 178 S HN 0.151 nan 8.310 nan 0.000 0.467 179 R N 0.907 121.367 120.500 -0.068 0.000 2.083 179 R HA -0.127 4.214 4.340 0.001 0.000 0.237 179 R C 2.647 178.834 176.300 -0.189 0.000 1.137 179 R CA 1.443 57.407 56.100 -0.227 0.000 0.951 179 R CB -0.348 29.626 30.300 -0.543 0.000 0.851 179 R HN 0.504 nan 8.270 nan 0.000 0.434 180 Q N 0.606 120.314 119.800 -0.152 0.000 2.084 180 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 180 Q C 2.198 178.169 176.000 -0.048 0.000 0.978 180 Q CA 1.266 57.005 55.803 -0.106 0.000 0.844 180 Q CB 0.015 28.700 28.738 -0.087 0.000 0.898 180 Q HN 0.343 nan 8.270 nan 0.000 0.426 181 L N 0.153 121.357 121.223 -0.033 0.000 2.017 181 L HA -0.210 4.131 4.340 0.001 0.000 0.208 181 L C 2.433 179.298 176.870 -0.008 0.000 1.073 181 L CA 0.944 55.778 54.840 -0.010 0.000 0.745 181 L CB -0.403 41.652 42.059 -0.007 0.000 0.894 181 L HN 0.268 nan 8.230 nan 0.000 0.432 182 I N -0.519 120.025 120.570 -0.043 0.000 2.099 182 I HA -0.301 3.870 4.170 0.001 0.000 0.239 182 I C 2.558 178.621 176.117 -0.090 0.000 1.066 182 I CA 1.770 62.968 61.300 -0.169 0.000 1.324 182 I CB -0.615 37.246 38.000 -0.232 0.000 1.037 182 I HN 0.244 nan 8.210 nan 0.000 0.401 183 T N 0.086 114.674 114.554 0.058 0.000 2.699 183 T HA -0.224 4.126 4.350 0.001 0.000 0.268 183 T C 1.742 176.497 174.700 0.092 0.000 1.036 183 T CA 1.605 63.778 62.100 0.122 0.000 1.147 183 T CB -0.344 68.580 68.868 0.093 0.000 0.862 183 T HN 0.421 nan 8.240 nan 0.000 0.446 184 E N 0.245 120.479 120.200 0.056 0.000 2.150 184 E HA -0.010 4.340 4.350 0.001 0.000 0.193 184 E C 2.530 179.186 176.600 0.093 0.000 0.985 184 E CA 0.764 57.198 56.400 0.057 0.000 0.814 184 E CB -0.252 29.465 29.700 0.028 0.000 0.752 184 E HN 0.552 nan 8.360 nan 0.000 0.466 185 G N 0.235 109.116 108.800 0.136 0.000 2.395 185 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 185 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 185 G C 1.292 176.351 174.900 0.264 0.000 1.177 185 G CA 0.041 45.255 45.100 0.190 0.000 0.794 185 G HN 0.154 nan 8.290 nan 0.000 0.532 186 F N 1.407 121.337 119.950 -0.034 0.000 2.186 186 F HA 0.047 4.574 4.527 0.001 0.000 0.299 186 F C 2.972 178.768 175.800 -0.007 0.000 1.090 186 F CA 0.326 58.305 58.000 -0.034 0.000 1.307 186 F CB -0.087 38.851 39.000 -0.102 0.000 1.019 186 F HN 0.229 nan 8.300 nan 0.000 0.489 187 G N 0.177 109.093 108.800 0.194 0.000 2.503 187 G HA2 -0.335 3.625 3.960 0.001 0.000 0.221 187 G HA3 -0.335 3.625 3.960 0.001 0.000 0.221 187 G C 1.809 176.750 174.900 0.067 0.000 1.131 187 G CA 0.957 46.121 45.100 0.107 0.000 0.756 187 G HN 0.443 nan 8.290 nan 0.000 0.572 188 A N 0.245 123.101 122.820 0.059 0.000 1.930 188 A HA -0.005 4.316 4.320 0.001 0.000 0.217 188 A C 1.570 179.164 177.584 0.017 0.000 1.175 188 A CA 0.812 52.868 52.037 0.033 0.000 0.627 188 A CB -0.294 18.723 19.000 0.029 0.000 0.815 188 A HN 0.367 nan 8.150 nan 0.000 0.443 189 N N 0.654 119.357 118.700 0.006 0.000 2.411 189 N HA 0.139 4.879 4.740 0.001 0.000 0.259 189 N C -1.930 173.582 175.510 0.002 0.000 1.103 189 N CA -1.850 51.191 53.050 -0.014 0.000 0.954 189 N CB 1.269 39.722 38.487 -0.056 0.000 1.085 189 N HN 0.118 nan 8.380 nan 0.000 0.485 190 P HA -0.066 nan 4.420 nan 0.000 0.231 190 P C 1.017 178.335 177.300 0.030 0.000 1.158 190 P CA 0.757 63.868 63.100 0.019 0.000 0.763 190 P CB 0.524 32.233 31.700 0.015 0.000 0.805 191 L N -1.823 119.413 121.223 0.023 0.000 2.554 191 L HA 0.177 4.518 4.340 0.001 0.000 0.225 191 L C 1.295 178.209 176.870 0.074 0.000 1.104 191 L CA -0.041 54.829 54.840 0.050 0.000 0.866 191 L CB -0.009 42.066 42.059 0.026 0.000 1.047 191 L HN -0.057 nan 8.230 nan 0.000 0.468 192 L N -0.045 121.203 121.223 0.041 0.000 2.379 192 L HA 0.363 4.704 4.340 0.001 0.000 0.269 192 L C -0.185 176.733 176.870 0.080 0.000 1.084 192 L CA 0.104 54.985 54.840 0.069 0.000 0.802 192 L CB 1.499 43.522 42.059 -0.061 0.000 1.175 192 L HN 0.013 nan 8.230 nan 0.000 0.448 193 Q N 1.787 121.645 119.800 0.098 0.000 2.268 193 Q HA 0.525 4.866 4.340 0.001 0.000 0.266 193 Q C -2.058 173.874 176.000 -0.114 0.000 1.006 193 Q CA -0.423 55.339 55.803 -0.067 0.000 0.824 193 Q CB 2.798 31.430 28.738 -0.178 0.000 1.306 193 Q HN 0.432 nan 8.270 nan 0.000 0.424 194 V N 5.204 124.985 119.914 -0.222 0.000 2.483 194 V HA 0.524 4.644 4.120 0.001 0.000 0.297 194 V C -1.433 174.380 176.094 -0.469 0.000 1.027 194 V CA -0.326 61.777 62.300 -0.329 0.000 0.855 194 V CB 1.643 33.258 31.823 -0.346 0.000 0.995 194 V HN 0.857 nan 8.190 nan 0.000 0.424 195 H N 4.607 123.487 119.070 -0.316 0.000 2.472 195 H HA 0.392 4.948 4.556 0.001 0.000 0.338 195 H C -1.374 173.663 175.328 -0.487 0.000 1.133 195 H CA -0.296 55.574 56.048 -0.296 0.000 1.216 195 H CB 1.510 31.151 29.762 -0.200 0.000 1.497 195 H HN 0.690 nan 8.280 nan 0.000 0.500 196 W N 2.174 123.375 121.300 -0.164 0.000 2.475 196 W HA 0.293 4.954 4.660 0.001 0.000 0.317 196 W C -0.707 175.562 176.519 -0.416 0.000 1.046 196 W CA -0.715 56.543 57.345 -0.144 0.000 1.215 196 W CB 0.779 30.190 29.460 -0.082 0.000 1.335 196 W HN 0.479 nan 8.180 nan 0.000 0.471 197 Y N 3.454 123.812 120.300 0.096 0.000 2.700 197 Y HA 0.116 4.666 4.550 0.001 0.000 0.333 197 Y C 1.533 177.394 175.900 -0.065 0.000 1.036 197 Y CA -0.576 57.455 58.100 -0.114 0.000 1.287 197 Y CB 0.426 38.577 38.460 -0.516 0.000 1.132 197 Y HN 0.435 nan 8.280 nan 0.000 0.510 198 E N 1.968 122.183 120.200 0.024 0.000 2.147 198 E HA -0.258 4.093 4.350 0.001 0.000 0.199 198 E C 1.657 178.259 176.600 0.004 0.000 1.005 198 E CA 1.681 58.094 56.400 0.021 0.000 0.810 198 E CB -0.026 29.668 29.700 -0.010 0.000 0.736 198 E HN 0.856 nan 8.360 nan 0.000 0.460 199 E N 0.531 120.720 120.200 -0.018 0.000 2.437 199 E HA 0.451 4.801 4.350 0.001 0.000 0.189 199 E C 0.494 177.066 176.600 -0.047 0.000 1.054 199 E CA 0.508 56.891 56.400 -0.028 0.000 0.874 199 E CB 0.128 29.808 29.700 -0.033 0.000 1.011 199 E HN 0.263 nan 8.360 nan 0.000 0.474 200 A N -0.627 122.154 122.820 -0.065 0.000 2.355 200 A HA 0.864 5.185 4.320 0.001 0.000 0.324 200 A C 0.768 178.373 177.584 0.036 0.000 1.117 200 A CA -0.083 51.893 52.037 -0.101 0.000 0.785 200 A CB 1.582 20.286 19.000 -0.493 0.000 1.254 200 A HN 0.529 nan 8.150 nan 0.000 0.453 201 G N -0.943 107.920 108.800 0.105 0.000 3.039 201 G HA2 0.590 4.550 3.960 0.001 0.000 0.159 201 G HA3 0.590 4.550 3.960 0.001 0.000 0.159 201 G C 0.253 175.284 174.900 0.218 0.000 1.284 201 G CA 0.291 45.481 45.100 0.150 0.000 0.996 201 G HN 1.498 nan 8.290 nan 0.000 0.592 202 H N -1.725 117.429 119.070 0.140 0.000 2.615 202 H HA 0.515 5.071 4.556 0.001 0.000 0.363 202 H C 1.379 176.504 175.328 -0.338 0.000 1.148 202 H CA 0.307 56.346 56.048 -0.014 0.000 1.401 202 H CB 0.036 29.950 29.762 0.253 0.000 1.461 202 H HN 1.164 nan 8.280 nan 0.000 0.588 203 S N -0.062 114.918 115.700 -1.199 0.000 3.533 203 S HA -0.261 4.210 4.470 0.001 0.000 0.347 203 S C 1.139 175.428 174.600 -0.517 0.000 1.101 203 S CA 1.141 58.649 58.200 -1.154 0.000 1.009 203 S CB -2.287 60.605 63.200 -0.514 0.000 0.916 203 S HN 1.265 nan 8.310 nan 0.000 0.496 204 F N -0.294 119.463 119.950 -0.322 0.000 2.494 204 F HA 0.299 4.827 4.527 0.001 0.000 0.298 204 F C 1.705 177.497 175.800 -0.014 0.000 1.106 204 F CA 0.622 58.550 58.000 -0.120 0.000 1.452 204 F CB -0.565 38.374 39.000 -0.101 0.000 1.085 204 F HN 0.323 nan 8.300 nan 0.000 0.569 205 A N 0.471 123.089 122.820 -0.337 0.000 2.348 205 A HA 0.232 4.553 4.320 0.001 0.000 0.224 205 A C 1.072 178.589 177.584 -0.113 0.000 1.227 205 A CA -0.414 51.555 52.037 -0.114 0.000 0.885 205 A CB -0.342 18.541 19.000 -0.194 0.000 0.933 205 A HN 0.375 nan 8.150 nan 0.000 0.506 206 R N 0.450 120.762 120.500 -0.313 0.000 2.246 206 R HA 0.325 4.665 4.340 0.001 0.000 0.332 206 R C 0.337 176.373 176.300 -0.439 0.000 0.974 206 R CA 0.174 55.816 56.100 -0.763 0.000 0.837 206 R CB 0.402 30.074 30.300 -1.047 0.000 1.145 206 R HN 0.178 nan 8.270 nan 0.000 0.467 207 T N 1.138 115.319 114.554 -0.623 0.000 2.759 207 T HA -0.217 4.134 4.350 0.001 0.000 0.269 207 T C 1.810 176.236 174.700 -0.457 0.000 1.042 207 T CA 1.974 63.529 62.100 -0.909 0.000 1.140 207 T CB -0.153 68.192 68.868 -0.872 0.000 0.864 207 T HN 0.743 nan 8.240 nan 0.000 0.455 208 S N 1.082 116.572 115.700 -0.349 0.000 2.440 208 S HA -0.020 4.450 4.470 0.001 0.000 0.238 208 S C 1.279 175.757 174.600 -0.204 0.000 1.010 208 S CA 0.474 58.526 58.200 -0.248 0.000 0.972 208 S CB -0.435 62.620 63.200 -0.242 0.000 0.774 208 S HN 0.361 nan 8.310 nan 0.000 0.501 209 S N 1.249 116.821 115.700 -0.213 0.000 2.585 209 S HA 0.335 4.806 4.470 0.001 0.000 0.273 209 S C 1.285 175.863 174.600 -0.036 0.000 1.339 209 S CA -0.090 58.031 58.200 -0.132 0.000 1.028 209 S CB 0.894 64.001 63.200 -0.156 0.000 0.906 209 S HN 0.593 nan 8.310 nan 0.000 0.528 210 S N 2.599 118.287 115.700 -0.020 0.000 2.527 210 S HA 0.115 4.585 4.470 0.001 0.000 0.222 210 S C 1.575 176.197 174.600 0.037 0.000 0.985 210 S CA 0.373 58.581 58.200 0.013 0.000 0.921 210 S CB -0.193 63.009 63.200 0.003 0.000 0.772 210 S HN 0.817 nan 8.310 nan 0.000 0.529 211 G N -0.031 108.787 108.800 0.030 0.000 2.985 211 G HA2 0.092 4.052 3.960 0.001 0.000 0.209 211 G HA3 0.092 4.052 3.960 0.001 0.000 0.209 211 G C 0.110 175.059 174.900 0.082 0.000 1.165 211 G CA -0.488 44.636 45.100 0.041 0.000 0.776 211 G HN 0.541 nan 8.290 nan 0.000 0.541 212 Y N 1.351 121.630 120.300 -0.036 0.000 2.717 212 Y HA 0.325 4.876 4.550 0.001 0.000 0.330 212 Y C -0.490 175.433 175.900 0.038 0.000 1.217 212 Y CA -0.152 57.939 58.100 -0.015 0.000 1.506 212 Y CB 0.823 39.239 38.460 -0.074 0.000 1.268 212 Y HN -0.116 nan 8.280 nan 0.000 0.561 213 V N 8.100 127.616 119.914 -0.663 0.000 2.419 213 V HA 0.354 4.474 4.120 0.001 0.000 0.287 213 V C 0.727 176.384 176.094 -0.728 0.000 1.017 213 V CA -0.274 61.724 62.300 -0.502 0.000 0.844 213 V CB 0.636 32.334 31.823 -0.209 0.000 1.011 213 V HN 1.058 nan 8.190 nan 0.000 0.429 214 A N 4.050 126.467 122.820 -0.671 0.000 1.892 214 A HA -0.180 4.140 4.320 0.001 0.000 0.218 214 A C 2.348 179.843 177.584 -0.149 0.000 1.188 214 A CA 2.712 54.542 52.037 -0.345 0.000 0.631 214 A CB -0.489 18.486 19.000 -0.042 0.000 0.822 214 A HN 1.084 nan 8.150 nan 0.000 0.447 215 S N 0.099 115.734 115.700 -0.107 0.000 2.368 215 S HA 0.055 4.525 4.470 0.001 0.000 0.224 215 S C 2.132 176.716 174.600 -0.026 0.000 1.029 215 S CA 1.382 59.558 58.200 -0.040 0.000 0.988 215 S CB -0.791 62.392 63.200 -0.027 0.000 0.838 215 S HN 0.961 nan 8.310 nan 0.000 0.462 216 A N 2.362 125.134 122.820 -0.080 0.000 1.873 216 A HA 0.306 4.626 4.320 0.001 0.000 0.215 216 A C 2.559 180.122 177.584 -0.034 0.000 1.186 216 A CA 1.780 53.742 52.037 -0.125 0.000 0.616 216 A CB -1.529 17.219 19.000 -0.421 0.000 0.823 216 A HN 0.817 nan 8.150 nan 0.000 0.442 217 A N -0.015 122.845 122.820 0.067 0.000 1.883 217 A HA 0.114 4.434 4.320 0.001 0.000 0.217 217 A C 2.544 180.153 177.584 0.041 0.000 1.186 217 A CA 2.350 54.450 52.037 0.105 0.000 0.624 217 A CB -1.165 17.857 19.000 0.036 0.000 0.822 217 A HN 1.108 nan 8.150 nan 0.000 0.444 218 A N -0.619 122.219 122.820 0.029 0.000 1.883 218 A HA -0.080 4.240 4.320 0.001 0.000 0.217 218 A C 2.174 179.799 177.584 0.068 0.000 1.186 218 A CA 1.894 53.962 52.037 0.051 0.000 0.624 218 A CB -0.682 18.348 19.000 0.049 0.000 0.822 218 A HN 0.709 nan 8.150 nan 0.000 0.444 219 L N -0.340 120.925 121.223 0.071 0.000 2.027 219 L HA -0.023 4.318 4.340 0.001 0.000 0.206 219 L C 2.722 179.648 176.870 0.093 0.000 1.074 219 L CA 2.263 57.170 54.840 0.110 0.000 0.745 219 L CB -0.955 41.216 42.059 0.186 0.000 0.898 219 L HN 0.350 nan 8.230 nan 0.000 0.433 220 A N -0.358 122.445 122.820 -0.028 0.000 1.883 220 A HA -0.281 4.039 4.320 0.001 0.000 0.217 220 A C 2.115 179.582 177.584 -0.196 0.000 1.186 220 A CA 2.309 54.143 52.037 -0.339 0.000 0.624 220 A CB -1.114 17.522 19.000 -0.607 0.000 0.822 220 A HN 0.709 nan 8.150 nan 0.000 0.444 221 N N -1.048 117.668 118.700 0.026 0.000 2.309 221 N HA -0.124 4.617 4.740 0.001 0.000 0.182 221 N C 1.833 177.530 175.510 0.312 0.000 1.018 221 N CA 0.978 54.166 53.050 0.230 0.000 0.876 221 N CB -0.073 38.473 38.487 0.099 0.000 0.972 221 N HN 0.730 nan 8.380 nan 0.000 0.434 222 E N 1.484 121.805 120.200 0.201 0.000 2.046 222 E HA -0.097 4.254 4.350 0.001 0.000 0.190 222 E C 1.867 178.586 176.600 0.199 0.000 0.982 222 E CA 0.733 57.251 56.400 0.197 0.000 0.800 222 E CB 0.219 30.005 29.700 0.143 0.000 0.756 222 E HN 0.259 nan 8.360 nan 0.000 0.449 223 R N -0.240 120.372 120.500 0.186 0.000 2.096 223 R HA -0.088 4.252 4.340 0.001 0.000 0.235 223 R C 2.411 178.883 176.300 0.286 0.000 1.127 223 R CA 1.769 58.000 56.100 0.218 0.000 0.968 223 R CB -0.333 30.103 30.300 0.227 0.000 0.861 223 R HN 0.180 nan 8.270 nan 0.000 0.440 224 T N 1.514 116.257 114.554 0.314 0.000 2.746 224 T HA -0.079 4.271 4.350 0.001 0.000 0.267 224 T C 1.835 176.704 174.700 0.282 0.000 1.039 224 T CA 0.999 63.308 62.100 0.349 0.000 1.142 224 T CB -0.088 69.053 68.868 0.455 0.000 0.866 224 T HN 0.143 nan 8.240 nan 0.000 0.444 225 L N 0.837 122.209 121.223 0.249 0.000 2.141 225 L HA -0.077 4.263 4.340 0.001 0.000 0.209 225 L C 2.216 179.192 176.870 0.178 0.000 1.094 225 L CA 1.049 55.989 54.840 0.167 0.000 0.763 225 L CB -0.493 41.671 42.059 0.176 0.000 0.908 225 L HN 0.188 nan 8.230 nan 0.000 0.437 226 D N -0.594 119.926 120.400 0.201 0.000 2.234 226 D HA -0.150 4.490 4.640 0.001 0.000 0.205 226 D C 1.850 178.274 176.300 0.206 0.000 0.962 226 D CA 0.862 54.969 54.000 0.179 0.000 0.855 226 D CB -0.033 40.866 40.800 0.165 0.000 0.951 226 D HN 0.253 nan 8.370 nan 0.000 0.500 227 F N 0.963 120.968 119.950 0.092 0.000 2.293 227 F HA 0.041 4.569 4.527 0.001 0.000 0.297 227 F C 1.854 177.687 175.800 0.055 0.000 1.089 227 F CA 0.772 58.815 58.000 0.072 0.000 1.377 227 F CB 0.124 39.167 39.000 0.071 0.000 1.051 227 F HN -0.167 nan 8.300 nan 0.000 0.511 228 L N -0.324 120.958 121.223 0.098 0.000 2.270 228 L HA 0.039 4.379 4.340 0.001 0.000 0.210 228 L C 2.773 179.689 176.870 0.076 0.000 1.104 228 L CA 0.662 55.498 54.840 -0.006 0.000 0.804 228 L CB -1.061 40.960 42.059 -0.064 0.000 0.937 228 L HN 0.187 nan 8.230 nan 0.000 0.450 229 A N 1.323 124.213 122.820 0.116 0.000 1.915 229 A HA -0.208 4.113 4.320 0.001 0.000 0.220 229 A C -0.099 177.503 177.584 0.031 0.000 1.198 229 A CA 2.119 54.216 52.037 0.100 0.000 0.647 229 A CB -1.947 17.099 19.000 0.077 0.000 0.825 229 A HN 0.286 nan 8.150 nan 0.000 0.456 230 P HA -0.107 nan 4.420 nan 0.000 0.223 230 P C 1.068 178.347 177.300 -0.034 0.000 1.144 230 P CA 0.746 63.822 63.100 -0.041 0.000 0.783 230 P CB -0.112 31.535 31.700 -0.088 0.000 0.771 231 L N -1.971 119.246 121.223 -0.010 0.000 2.395 231 L HA -0.038 4.303 4.340 0.001 0.000 0.218 231 L C 1.494 178.364 176.870 -0.000 0.000 1.130 231 L CA 0.636 55.481 54.840 0.009 0.000 0.826 231 L CB -0.501 41.595 42.059 0.062 0.000 0.941 231 L HN 0.135 nan 8.230 nan 0.000 0.451 232 Q N 0.000 119.784 119.800 -0.026 0.000 2.315 232 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 232 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 232 Q CB 0.000 28.637 28.738 -0.168 0.000 1.108 232 Q HN 0.000 nan 8.270 nan 0.000 0.481