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 1aqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.106 177.300 -0.323 0.000 1.155 1 P CA 0.000 62.752 63.100 -0.580 0.000 0.800 1 P CB 0.000 31.184 31.700 -0.860 0.000 0.726 2 P HA 0.268 nan 4.420 nan 0.000 0.280 2 P C -1.050 175.965 177.300 -0.477 0.000 1.278 2 P CA 0.205 63.051 63.100 -0.423 0.000 0.787 2 P CB 0.309 31.901 31.700 -0.179 0.000 1.163 3 Y N -2.007 118.263 120.300 -0.050 0.000 2.468 3 Y HA 0.460 4.080 4.550 -1.550 0.000 0.342 3 Y C 0.494 176.298 175.900 -0.161 0.000 1.021 3 Y CA -0.618 57.344 58.100 -0.230 0.000 1.079 3 Y CB 1.823 40.196 38.460 -0.144 0.000 1.226 3 Y HN 0.143 nan 8.280 nan 0.000 0.460 4 T N 2.442 116.883 114.554 -0.188 0.000 2.841 4 T HA 0.546 3.967 4.350 -1.548 0.000 0.285 4 T C -1.043 173.617 174.700 -0.067 0.000 0.991 4 T CA -0.654 61.412 62.100 -0.057 0.000 0.966 4 T CB 1.131 69.954 68.868 -0.075 0.000 0.962 4 T HN 0.316 nan 8.240 nan 0.000 0.438 5 V N 4.831 124.840 119.914 0.158 0.000 2.384 5 V HA 0.305 3.496 4.120 -1.548 0.000 0.287 5 V C 0.352 176.538 176.094 0.154 0.000 1.020 5 V CA -0.696 61.727 62.300 0.206 0.000 0.850 5 V CB 0.667 32.663 31.823 0.289 0.000 0.987 5 V HN 0.142 nan 8.190 nan 0.000 0.436 6 V N 7.123 127.099 119.914 0.103 0.000 2.334 6 V HA 0.536 3.727 4.120 -1.548 0.000 0.281 6 V C -0.603 175.542 176.094 0.085 0.000 1.016 6 V CA -0.548 61.794 62.300 0.070 0.000 0.832 6 V CB 0.142 31.985 31.823 0.033 0.000 0.999 6 V HN 0.198 nan 8.190 nan 0.000 0.439 7 Y N 4.286 124.500 120.300 -0.143 0.000 2.705 7 Y HA 0.658 4.273 4.550 -1.558 0.000 0.332 7 Y C -0.705 175.032 175.900 -0.272 0.000 1.221 7 Y CA -1.999 55.935 58.100 -0.276 0.000 1.059 7 Y CB 1.615 40.032 38.460 -0.071 0.000 1.298 7 Y HN 0.478 nan 8.280 nan 0.000 0.459 8 F N 3.116 122.649 119.950 -0.695 0.000 2.444 8 F HA 0.264 3.863 4.527 -1.547 0.000 0.331 8 F C -1.518 174.100 175.800 -0.303 0.000 1.167 8 F CA -2.326 55.350 58.000 -0.539 0.000 1.262 8 F CB -0.401 38.151 39.000 -0.746 0.000 1.196 8 F HN -0.077 nan 8.300 nan 0.000 0.583 9 P HA 0.020 nan 4.420 nan 0.000 0.230 9 P C -0.897 176.428 177.300 0.042 0.000 1.791 9 P CA -0.045 63.089 63.100 0.057 0.000 1.020 9 P CB -0.775 30.952 31.700 0.045 0.000 1.977 10 V N 1.359 121.320 119.914 0.079 0.000 3.188 10 V HA 0.434 3.625 4.120 -1.548 0.000 0.305 10 V C 1.625 177.865 176.094 0.244 0.000 1.232 10 V CA -1.334 61.022 62.300 0.094 0.000 1.043 10 V CB 2.204 34.054 31.823 0.045 0.000 1.068 10 V HN -0.178 nan 8.190 nan 0.000 0.439 11 R N 1.643 122.233 120.500 0.150 0.000 2.056 11 R HA 0.186 3.597 4.340 -1.548 0.000 0.227 11 R C 1.281 177.737 176.300 0.260 0.000 1.149 11 R CA 1.035 57.226 56.100 0.151 0.000 0.937 11 R CB -0.475 29.817 30.300 -0.014 0.000 0.835 11 R HN 0.960 nan 8.270 nan 0.000 0.430 12 G N 1.144 110.087 108.800 0.239 0.000 2.684 12 G HA2 -0.432 2.599 3.960 -1.548 0.000 0.332 12 G HA3 -0.432 2.599 3.960 -1.548 0.000 0.332 12 G C 0.498 175.488 174.900 0.151 0.000 1.306 12 G CA 0.050 45.314 45.100 0.273 0.000 1.002 12 G HN -0.016 nan 8.290 nan 0.000 0.545 13 R N -0.385 120.179 120.500 0.108 0.000 2.313 13 R HA 0.127 3.538 4.340 -1.548 0.000 0.199 13 R C 1.547 177.694 176.300 -0.255 0.000 0.958 13 R CA -0.345 55.719 56.100 -0.060 0.000 1.047 13 R CB 0.043 30.331 30.300 -0.020 0.000 0.955 13 R HN 0.201 nan 8.270 nan 0.000 0.481 14 C N -0.878 118.210 119.300 -0.353 0.000 3.065 14 C HA 0.289 3.820 4.460 -1.548 0.000 0.285 14 C C 2.479 177.405 174.990 -0.107 0.000 1.257 14 C CA -0.091 58.716 59.018 -0.351 0.000 1.691 14 C CB 0.078 27.500 27.740 -0.532 0.000 2.089 14 C HN 0.556 nan 8.230 nan 0.000 0.630 15 A N 1.227 124.057 122.820 0.017 0.000 1.883 15 A HA -0.055 3.336 4.320 -1.548 0.000 0.217 15 A C 2.353 179.990 177.584 0.088 0.000 1.186 15 A CA 2.274 54.403 52.037 0.153 0.000 0.624 15 A CB -0.903 18.223 19.000 0.209 0.000 0.822 15 A HN 0.558 nan 8.150 nan 0.000 0.444 16 A N 0.140 122.967 122.820 0.012 0.000 1.902 16 A HA -0.005 3.386 4.320 -1.548 0.000 0.217 16 A C 2.155 179.642 177.584 -0.163 0.000 1.181 16 A CA 1.775 53.804 52.037 -0.013 0.000 0.623 16 A CB -0.825 18.180 19.000 0.008 0.000 0.818 16 A HN 1.140 nan 8.150 nan 0.000 0.443 17 L N -1.871 119.201 121.223 -0.252 0.000 2.201 17 L HA 0.016 3.427 4.340 -1.548 0.000 0.212 17 L C 2.130 178.655 176.870 -0.575 0.000 1.105 17 L CA 1.916 56.501 54.840 -0.426 0.000 0.775 17 L CB -0.573 41.205 42.059 -0.469 0.000 0.913 17 L HN 0.185 nan 8.230 nan 0.000 0.440 18 R N -0.288 119.931 120.500 -0.468 0.000 2.073 18 R HA 0.052 3.463 4.340 -1.548 0.000 0.229 18 R C 2.282 178.106 176.300 -0.794 0.000 1.120 18 R CA 1.898 57.614 56.100 -0.640 0.000 0.967 18 R CB -0.454 29.795 30.300 -0.085 0.000 0.862 18 R HN 0.416 nan 8.270 nan 0.000 0.436 19 M N 0.465 119.781 119.600 -0.473 0.000 2.117 19 M HA -0.181 3.370 4.480 -1.548 0.000 0.262 19 M C 2.376 178.280 176.300 -0.661 0.000 1.065 19 M CA 1.528 56.577 55.300 -0.417 0.000 1.114 19 M CB -0.339 32.254 32.600 -0.013 0.000 1.361 19 M HN 0.220 nan 8.290 nan 0.000 0.408 20 L N 0.648 121.303 121.223 -0.947 0.000 2.017 20 L HA -0.224 3.187 4.340 -1.548 0.000 0.208 20 L C 2.267 178.653 176.870 -0.807 0.000 1.073 20 L CA 1.426 55.434 54.840 -1.387 0.000 0.745 20 L CB -0.207 41.200 42.059 -1.086 0.000 0.894 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 L N -0.316 120.457 121.223 -0.749 0.000 2.042 21 L HA -0.219 3.192 4.340 -1.548 0.000 0.210 21 L C 2.825 179.503 176.870 -0.320 0.000 1.076 21 L CA 1.240 55.721 54.840 -0.598 0.000 0.749 21 L CB -0.838 40.602 42.059 -1.031 0.000 0.893 21 L HN 0.381 nan 8.230 nan 0.000 0.432 22 A N -0.327 122.251 122.820 -0.402 0.000 1.873 22 A HA -0.269 3.122 4.320 -1.548 0.000 0.215 22 A C 1.988 179.520 177.584 -0.086 0.000 1.186 22 A CA 2.100 54.057 52.037 -0.134 0.000 0.616 22 A CB -0.599 18.135 19.000 -0.444 0.000 0.823 22 A HN 0.392 nan 8.150 nan 0.000 0.442 23 D N -0.418 119.886 120.400 -0.161 0.000 2.224 23 D HA -0.047 3.665 4.640 -1.548 0.000 0.205 23 D C 1.652 177.944 176.300 -0.015 0.000 0.965 23 D CA 0.499 54.482 54.000 -0.028 0.000 0.852 23 D CB 0.163 41.018 40.800 0.091 0.000 0.947 23 D HN 0.069 nan 8.370 nan 0.000 0.494 24 Q N -0.414 119.334 119.800 -0.086 0.000 2.222 24 Q HA 0.067 3.478 4.340 -1.548 0.000 0.206 24 Q C 0.921 176.920 176.000 -0.002 0.000 0.877 24 Q CA -0.302 55.474 55.803 -0.044 0.000 0.958 24 Q CB 0.257 28.937 28.738 -0.097 0.000 1.075 24 Q HN 0.194 nan 8.270 nan 0.000 0.483 25 G N 1.689 110.502 108.800 0.021 0.000 2.305 25 G HA2 -0.242 2.789 3.960 -1.548 0.000 0.287 25 G HA3 -0.242 2.789 3.960 -1.548 0.000 0.287 25 G C 0.054 175.008 174.900 0.091 0.000 1.036 25 G CA 0.251 45.385 45.100 0.057 0.000 0.887 25 G HN 0.196 nan 8.290 nan 0.000 0.505 26 Q N -0.516 119.364 119.800 0.134 0.000 2.204 26 Q HA 0.731 4.142 4.340 -1.548 0.000 0.254 26 Q C 0.057 176.268 176.000 0.351 0.000 0.981 26 Q CA -0.393 55.546 55.803 0.227 0.000 0.897 26 Q CB 1.867 30.767 28.738 0.270 0.000 1.273 26 Q HN 0.345 nan 8.270 nan 0.000 0.464 27 S N 0.342 116.251 115.700 0.348 0.000 2.536 27 S HA 0.803 4.344 4.470 -1.548 0.000 0.298 27 S C -1.786 173.103 174.600 0.482 0.000 1.083 27 S CA -0.593 57.791 58.200 0.307 0.000 0.995 27 S CB 0.649 63.904 63.200 0.092 0.000 1.058 27 S HN 0.550 nan 8.310 nan 0.000 0.488 28 W N 2.377 123.728 121.300 0.086 0.000 3.137 28 W HA 0.721 4.452 4.660 -1.548 0.000 0.324 28 W C -1.939 174.613 176.519 0.055 0.000 1.253 28 W CA -1.016 56.391 57.345 0.103 0.000 1.183 28 W CB 0.538 30.099 29.460 0.169 0.000 1.424 28 W HN 0.501 nan 8.180 nan 0.000 0.566 29 K N 1.953 122.442 120.400 0.148 0.000 2.182 29 K HA 0.301 3.692 4.320 -1.548 0.000 0.262 29 K C -0.525 176.153 176.600 0.131 0.000 0.957 29 K CA -0.820 55.475 56.287 0.015 0.000 0.842 29 K CB 1.649 34.158 32.500 0.014 0.000 1.099 29 K HN 0.281 nan 8.250 nan 0.000 0.438 30 E N 2.477 122.714 120.200 0.062 0.000 2.134 30 E HA 0.064 3.485 4.350 -1.548 0.000 0.278 30 E C -0.970 175.688 176.600 0.096 0.000 0.959 30 E CA -0.249 56.244 56.400 0.155 0.000 0.783 30 E CB 1.653 31.440 29.700 0.146 0.000 1.095 30 E HN 0.497 nan 8.360 nan 0.000 0.399 31 E N 3.326 123.587 120.200 0.103 0.000 2.063 31 E HA 0.235 3.656 4.350 -1.548 0.000 0.265 31 E C -0.877 175.762 176.600 0.065 0.000 0.919 31 E CA -0.542 55.897 56.400 0.065 0.000 0.756 31 E CB 0.958 30.688 29.700 0.049 0.000 1.120 31 E HN 0.129 nan 8.360 nan 0.000 0.414 32 V N 4.579 124.529 119.914 0.060 0.000 2.555 32 V HA 0.114 3.305 4.120 -1.548 0.000 0.286 32 V C 0.097 176.209 176.094 0.031 0.000 1.044 32 V CA -0.426 61.904 62.300 0.050 0.000 1.026 32 V CB 1.378 33.236 31.823 0.059 0.000 0.981 32 V HN 0.439 nan 8.190 nan 0.000 0.480 33 V N 4.947 124.854 119.914 -0.011 0.000 2.334 33 V HA 0.345 3.536 4.120 -1.548 0.000 0.281 33 V C 0.515 176.673 176.094 0.106 0.000 1.016 33 V CA -0.533 61.777 62.300 0.016 0.000 0.832 33 V CB 1.717 33.465 31.823 -0.124 0.000 0.999 33 V HN 1.050 nan 8.190 nan 0.000 0.439 34 T N 1.837 116.473 114.554 0.137 0.000 2.904 34 T HA 0.340 3.761 4.350 -1.548 0.000 0.290 34 T C 1.304 176.136 174.700 0.219 0.000 1.018 34 T CA -0.540 61.648 62.100 0.145 0.000 1.075 34 T CB 1.630 70.558 68.868 0.100 0.000 0.986 34 T HN 0.171 nan 8.240 nan 0.000 0.523 35 V N 2.219 122.236 119.914 0.171 0.000 2.392 35 V HA -0.211 2.981 4.120 -1.548 0.000 0.249 35 V C 2.810 179.023 176.094 0.200 0.000 1.059 35 V CA 2.380 64.792 62.300 0.185 0.000 1.051 35 V CB -1.272 30.593 31.823 0.071 0.000 0.658 35 V HN 1.080 nan 8.190 nan 0.000 0.455 36 E N 0.169 120.450 120.200 0.135 0.000 2.077 36 E HA -0.214 3.207 4.350 -1.548 0.000 0.193 36 E C 2.016 178.690 176.600 0.124 0.000 0.989 36 E CA 1.906 58.369 56.400 0.105 0.000 0.800 36 E CB -0.723 29.019 29.700 0.070 0.000 0.746 36 E HN 0.515 nan 8.360 nan 0.000 0.452 37 T N 0.431 115.078 114.554 0.156 0.000 2.777 37 T HA -0.170 3.251 4.350 -1.548 0.000 0.266 37 T C 1.189 176.020 174.700 0.218 0.000 1.040 37 T CA 1.168 63.363 62.100 0.157 0.000 1.141 37 T CB -0.491 68.471 68.868 0.157 0.000 0.868 37 T HN 0.401 nan 8.240 nan 0.000 0.444 38 W N 1.942 123.301 121.300 0.099 0.000 2.354 38 W HA -0.152 3.556 4.660 -1.587 0.000 0.315 38 W C 2.018 178.590 176.519 0.089 0.000 1.206 38 W CA 1.142 58.566 57.345 0.132 0.000 1.290 38 W CB -0.219 29.406 29.460 0.275 0.000 1.152 38 W HN 0.334 nan 8.180 nan 0.000 0.489 39 Q N 0.162 120.057 119.800 0.157 0.000 2.364 39 Q HA -0.256 3.155 4.340 -1.548 0.000 0.209 39 Q C 1.857 177.825 176.000 -0.054 0.000 0.977 39 Q CA 1.901 57.713 55.803 0.014 0.000 0.885 39 Q CB -0.198 28.584 28.738 0.074 0.000 0.941 39 Q HN 0.474 nan 8.270 nan 0.000 0.464 40 E N -0.435 119.745 120.200 -0.035 0.000 2.150 40 E HA -0.131 3.290 4.350 -1.548 0.000 0.193 40 E C 1.348 177.887 176.600 -0.101 0.000 0.985 40 E CA 1.713 58.086 56.400 -0.045 0.000 0.814 40 E CB -0.164 29.528 29.700 -0.013 0.000 0.752 40 E HN 0.257 nan 8.360 nan 0.000 0.466 41 G N -0.316 108.372 108.800 -0.186 0.000 2.284 41 G HA2 -0.386 2.645 3.960 -1.548 0.000 0.216 41 G HA3 -0.386 2.645 3.960 -1.548 0.000 0.216 41 G C 1.441 176.213 174.900 -0.213 0.000 1.009 41 G CA 0.908 45.863 45.100 -0.242 0.000 0.625 41 G HN 0.690 nan 8.290 nan 0.000 0.501 42 S N 0.443 116.065 115.700 -0.131 0.000 2.359 42 S HA 0.017 3.558 4.470 -1.548 0.000 0.224 42 S C 2.299 176.848 174.600 -0.085 0.000 1.035 42 S CA 1.971 60.118 58.200 -0.087 0.000 1.018 42 S CB -0.304 62.871 63.200 -0.041 0.000 0.876 42 S HN 1.136 nan 8.310 nan 0.000 0.448 43 L N 1.974 123.152 121.223 -0.075 0.000 2.027 43 L HA 0.109 3.520 4.340 -1.548 0.000 0.206 43 L C 2.577 179.406 176.870 -0.068 0.000 1.074 43 L CA 2.120 56.963 54.840 0.004 0.000 0.745 43 L CB -0.993 41.152 42.059 0.142 0.000 0.898 43 L HN 0.405 nan 8.230 nan 0.000 0.433 44 K N -0.498 119.642 120.400 -0.433 0.000 2.044 44 K HA -0.216 3.175 4.320 -1.548 0.000 0.210 44 K C 1.943 178.403 176.600 -0.233 0.000 1.049 44 K CA 1.666 57.567 56.287 -0.643 0.000 0.927 44 K CB -0.365 31.370 32.500 -1.275 0.000 0.713 44 K HN 0.442 nan 8.250 nan 0.000 0.443 45 A N 0.195 122.887 122.820 -0.213 0.000 2.076 45 A HA -0.109 3.282 4.320 -1.548 0.000 0.220 45 A C 1.972 179.508 177.584 -0.080 0.000 1.160 45 A CA 1.955 53.917 52.037 -0.125 0.000 0.653 45 A CB -0.306 18.628 19.000 -0.110 0.000 0.801 45 A HN 0.371 nan 8.150 nan 0.000 0.455 46 S N -1.500 114.169 115.700 -0.052 0.000 2.478 46 S HA 0.030 3.571 4.470 -1.548 0.000 0.222 46 S C 0.639 175.233 174.600 -0.011 0.000 1.008 46 S CA -0.080 58.113 58.200 -0.011 0.000 0.928 46 S CB -0.328 62.891 63.200 0.033 0.000 0.781 46 S HN 0.598 nan 8.310 nan 0.000 0.518 47 C N 2.813 122.107 119.300 -0.010 0.000 2.632 47 C HA 0.211 3.742 4.460 -1.548 0.000 0.415 47 C C 1.956 176.688 174.990 -0.431 0.000 1.332 47 C CA -0.742 58.183 59.018 -0.155 0.000 1.874 47 C CB -0.319 27.489 27.740 0.113 0.000 2.596 47 C HN 0.479 nan 8.230 nan 0.000 0.590 48 L N 3.715 124.369 121.223 -0.948 0.000 2.010 48 L HA -0.198 3.213 4.340 -1.548 0.000 0.219 48 L C 1.307 177.792 176.870 -0.643 0.000 1.077 48 L CA 2.361 56.704 54.840 -0.829 0.000 0.773 48 L CB -0.551 40.840 42.059 -1.113 0.000 0.892 48 L HN 0.793 nan 8.230 nan 0.000 0.436 49 Y N -0.407 119.722 120.300 -0.286 0.000 2.607 49 Y HA 0.480 4.347 4.550 -1.138 0.000 0.266 49 Y C 1.602 177.492 175.900 -0.016 0.000 1.178 49 Y CA -0.240 57.801 58.100 -0.099 0.000 1.226 49 Y CB -0.168 38.263 38.460 -0.047 0.000 1.144 49 Y HN 0.250 nan 8.280 nan 0.000 0.528 50 G N 0.603 109.449 108.800 0.077 0.000 2.203 50 G HA2 -0.264 2.767 3.960 -1.548 0.000 0.263 50 G HA3 -0.264 2.767 3.960 -1.548 0.000 0.263 50 G C -0.019 175.125 174.900 0.407 0.000 1.012 50 G CA 0.330 45.528 45.100 0.163 0.000 0.749 50 G HN 0.430 nan 8.290 nan 0.000 0.512 51 Q N -1.553 118.485 119.800 0.397 0.000 2.501 51 Q HA 0.750 4.161 4.340 -1.548 0.000 0.288 51 Q C -0.275 175.926 176.000 0.334 0.000 1.051 51 Q CA -1.005 55.053 55.803 0.425 0.000 0.788 51 Q CB 1.936 30.852 28.738 0.297 0.000 1.469 51 Q HN 0.219 nan 8.270 nan 0.000 0.416 52 L N 1.657 122.968 121.223 0.147 0.000 2.332 52 L HA 0.629 4.040 4.340 -1.548 0.000 0.269 52 L C -2.078 174.943 176.870 0.252 0.000 1.016 52 L CA -1.995 52.900 54.840 0.092 0.000 0.809 52 L CB 1.288 43.095 42.059 -0.420 0.000 1.280 52 L HN 0.445 nan 8.230 nan 0.000 0.447 53 P HA 0.164 nan 4.420 nan 0.000 0.274 53 P C -1.521 175.839 177.300 0.100 0.000 1.237 53 P CA -0.478 62.672 63.100 0.083 0.000 0.793 53 P CB 1.417 33.019 31.700 -0.162 0.000 0.977 54 K N 1.128 121.550 120.400 0.038 0.000 2.318 54 K HA 0.556 3.947 4.320 -1.548 0.000 0.249 54 K C -1.845 174.740 176.600 -0.024 0.000 0.942 54 K CA -0.727 55.478 56.287 -0.136 0.000 0.808 54 K CB 1.227 33.663 32.500 -0.107 0.000 1.189 54 K HN 0.389 nan 8.250 nan 0.000 0.428 55 F N 2.383 122.167 119.950 -0.277 0.000 2.569 55 F HA 0.360 3.948 4.527 -1.564 0.000 0.312 55 F C -1.284 174.433 175.800 -0.138 0.000 1.109 55 F CA -0.471 57.429 58.000 -0.165 0.000 0.919 55 F CB 2.030 40.925 39.000 -0.175 0.000 1.211 55 F HN 0.409 nan 8.300 nan 0.000 0.446 56 Q N 3.881 123.324 119.800 -0.595 0.000 2.353 56 Q HA 0.274 3.685 4.340 -1.548 0.000 0.268 56 Q C -1.753 173.953 176.000 -0.490 0.000 1.045 56 Q CA -0.683 54.886 55.803 -0.390 0.000 0.811 56 Q CB 2.473 31.073 28.738 -0.229 0.000 1.305 56 Q HN 0.629 nan 8.270 nan 0.000 0.447 57 D N 1.353 121.651 120.400 -0.169 0.000 2.405 57 D HA 0.388 4.099 4.640 -1.548 0.000 0.264 57 D C 0.511 176.810 176.300 -0.001 0.000 1.240 57 D CA 0.482 54.501 54.000 0.033 0.000 0.893 57 D CB 0.305 41.333 40.800 0.379 0.000 1.198 57 D HN 0.790 nan 8.370 nan 0.000 0.514 58 G N 3.551 112.313 108.800 -0.065 0.000 2.531 58 G HA2 -0.303 2.728 3.960 -1.548 0.000 0.274 58 G HA3 -0.303 2.728 3.960 -1.548 0.000 0.274 58 G C 0.617 175.491 174.900 -0.044 0.000 1.159 58 G CA 0.207 45.278 45.100 -0.049 0.000 0.969 58 G HN 0.447 nan 8.290 nan 0.000 0.554 59 D N 0.377 120.761 120.400 -0.026 0.000 2.340 59 D HA 0.163 3.874 4.640 -1.548 0.000 0.220 59 D C 1.059 177.344 176.300 -0.026 0.000 1.039 59 D CA 0.076 54.061 54.000 -0.025 0.000 0.866 59 D CB 0.102 40.893 40.800 -0.016 0.000 0.913 59 D HN 0.265 nan 8.370 nan 0.000 0.523 60 L N 1.740 122.949 121.223 -0.023 0.000 2.342 60 L HA 0.176 3.587 4.340 -1.548 0.000 0.285 60 L C -0.369 176.467 176.870 -0.058 0.000 1.095 60 L CA 0.261 55.081 54.840 -0.034 0.000 0.843 60 L CB 0.595 42.636 42.059 -0.030 0.000 1.201 60 L HN -0.286 nan 8.230 nan 0.000 0.445 61 T N 6.674 121.189 114.554 -0.066 0.000 2.767 61 T HA 0.602 4.023 4.350 -1.548 0.000 0.284 61 T C -0.108 174.503 174.700 -0.149 0.000 0.973 61 T CA -0.322 61.705 62.100 -0.122 0.000 0.996 61 T CB 0.765 69.568 68.868 -0.108 0.000 0.927 61 T HN 0.429 nan 8.240 nan 0.000 0.456 62 L N 2.724 123.825 121.223 -0.203 0.000 2.333 62 L HA 0.698 4.109 4.340 -1.548 0.000 0.263 62 L C -1.151 175.495 176.870 -0.372 0.000 1.014 62 L CA -1.183 53.558 54.840 -0.164 0.000 0.820 62 L CB 1.754 43.775 42.059 -0.064 0.000 1.352 62 L HN 0.610 nan 8.230 nan 0.000 0.421 63 Y N -0.614 119.731 120.300 0.075 0.000 2.665 63 Y HA 0.518 4.851 4.550 -0.362 0.000 0.336 63 Y C -0.782 175.175 175.900 0.094 0.000 1.085 63 Y CA -0.816 57.349 58.100 0.109 0.000 1.096 63 Y CB 1.467 40.029 38.460 0.170 0.000 1.301 63 Y HN 0.419 nan 8.280 nan 0.000 0.493 64 Q N 0.101 120.055 119.800 0.257 0.000 2.476 64 Q HA -0.130 3.281 4.340 -1.548 0.000 0.256 64 Q C 0.884 176.882 176.000 -0.004 0.000 1.269 64 Q CA 0.561 56.433 55.803 0.116 0.000 0.627 64 Q CB -0.992 27.813 28.738 0.112 0.000 0.751 64 Q HN 0.993 nan 8.270 nan 0.000 0.317 65 S N 1.756 117.434 115.700 -0.037 0.000 2.365 65 S HA -0.272 3.269 4.470 -1.548 0.000 0.225 65 S C 1.170 175.682 174.600 -0.146 0.000 1.039 65 S CA 1.980 60.108 58.200 -0.119 0.000 1.033 65 S CB -0.155 62.982 63.200 -0.106 0.000 0.887 65 S HN 0.668 nan 8.310 nan 0.000 0.447 66 N N 1.262 119.909 118.700 -0.089 0.000 2.309 66 N HA -0.050 3.761 4.740 -1.548 0.000 0.182 66 N C 1.612 177.024 175.510 -0.162 0.000 1.018 66 N CA 0.501 53.491 53.050 -0.100 0.000 0.876 66 N CB 0.006 38.480 38.487 -0.022 0.000 0.972 66 N HN 0.175 nan 8.380 nan 0.000 0.434 67 T N 2.427 116.912 114.554 -0.115 0.000 2.777 67 T HA -0.055 3.366 4.350 -1.548 0.000 0.266 67 T C 1.567 176.150 174.700 -0.195 0.000 1.040 67 T CA 0.599 62.635 62.100 -0.107 0.000 1.141 67 T CB 0.096 68.948 68.868 -0.027 0.000 0.868 67 T HN -0.054 nan 8.240 nan 0.000 0.444 68 I N 0.239 120.649 120.570 -0.267 0.000 2.163 68 I HA -0.196 3.045 4.170 -1.548 0.000 0.243 68 I C 2.188 177.999 176.117 -0.510 0.000 1.085 68 I CA 0.606 61.631 61.300 -0.459 0.000 1.347 68 I CB -0.129 37.495 38.000 -0.627 0.000 1.044 68 I HN -0.083 nan 8.210 nan 0.000 0.408 69 L N 0.132 121.061 121.223 -0.490 0.000 2.017 69 L HA -0.216 3.195 4.340 -1.548 0.000 0.208 69 L C 2.821 179.107 176.870 -0.974 0.000 1.073 69 L CA 1.535 56.009 54.840 -0.610 0.000 0.745 69 L CB -0.550 41.241 42.059 -0.446 0.000 0.894 69 L HN 0.186 nan 8.230 nan 0.000 0.432 70 R N -1.292 118.644 120.500 -0.940 0.000 2.092 70 R HA -0.221 3.190 4.340 -1.548 0.000 0.231 70 R C 1.991 178.092 176.300 -0.331 0.000 1.119 70 R CA 0.598 56.172 56.100 -0.875 0.000 0.970 70 R CB -0.117 29.975 30.300 -0.346 0.000 0.864 70 R HN 0.231 nan 8.270 nan 0.000 0.440 71 H N 0.943 119.817 119.070 -0.326 0.000 2.293 71 H HA -0.108 3.525 4.556 -1.538 0.000 0.300 71 H C 1.853 177.066 175.328 -0.191 0.000 1.082 71 H CA 0.897 56.832 56.048 -0.188 0.000 1.308 71 H CB 0.168 29.820 29.762 -0.183 0.000 1.375 71 H HN -0.103 nan 8.280 nan 0.000 0.495 72 L N 0.238 121.201 121.223 -0.434 0.000 2.083 72 L HA -0.103 3.308 4.340 -1.548 0.000 0.209 72 L C 2.271 178.975 176.870 -0.277 0.000 1.083 72 L CA -0.118 54.459 54.840 -0.438 0.000 0.752 72 L CB -0.322 41.443 42.059 -0.490 0.000 0.899 72 L HN 0.170 nan 8.230 nan 0.000 0.433 73 G N 1.044 109.673 108.800 -0.285 0.000 2.446 73 G HA2 -0.286 2.745 3.960 -1.548 0.000 0.217 73 G HA3 -0.286 2.745 3.960 -1.548 0.000 0.217 73 G C 1.673 176.647 174.900 0.123 0.000 1.168 73 G CA 0.968 46.033 45.100 -0.058 0.000 0.771 73 G HN 0.498 nan 8.290 nan 0.000 0.551 74 R N 0.262 120.856 120.500 0.158 0.000 2.193 74 R HA 0.038 3.449 4.340 -1.548 0.000 0.213 74 R C 2.164 178.473 176.300 0.014 0.000 1.055 74 R CA 1.817 58.010 56.100 0.154 0.000 0.995 74 R CB -0.728 29.654 30.300 0.137 0.000 0.893 74 R HN 0.386 nan 8.270 nan 0.000 0.459 75 T N -1.697 112.802 114.554 -0.092 0.000 3.057 75 T HA 0.198 3.619 4.350 -1.548 0.000 0.254 75 T C 1.598 176.271 174.700 -0.045 0.000 1.094 75 T CA 0.061 62.105 62.100 -0.094 0.000 1.088 75 T CB 0.121 68.870 68.868 -0.198 0.000 0.934 75 T HN 0.200 nan 8.240 nan 0.000 0.497 76 L N 0.709 121.904 121.223 -0.046 0.000 2.728 76 L HA 0.463 3.874 4.340 -1.548 0.000 0.238 76 L C 1.544 178.417 176.870 0.004 0.000 1.143 76 L CA 0.046 54.874 54.840 -0.021 0.000 0.937 76 L CB -0.061 41.970 42.059 -0.047 0.000 1.225 76 L HN 0.517 nan 8.230 nan 0.000 0.507 77 G N 1.171 109.988 108.800 0.028 0.000 2.225 77 G HA2 -0.247 2.784 3.960 -1.548 0.000 0.264 77 G HA3 -0.247 2.784 3.960 -1.548 0.000 0.264 77 G C 0.025 174.957 174.900 0.053 0.000 1.060 77 G CA -0.154 44.972 45.100 0.044 0.000 0.833 77 G HN 0.158 nan 8.290 nan 0.000 0.498 78 L N -0.507 120.771 121.223 0.093 0.000 3.141 78 L HA 0.455 3.866 4.340 -1.548 0.000 0.267 78 L C 0.461 177.440 176.870 0.181 0.000 1.281 78 L CA -0.860 54.037 54.840 0.095 0.000 1.037 78 L CB -0.413 41.708 42.059 0.104 0.000 1.407 78 L HN 0.338 nan 8.230 nan 0.000 0.566 79 Y N 0.171 120.531 120.300 0.101 0.000 2.713 79 Y HA 0.587 4.207 4.550 -1.551 0.000 0.269 79 Y C 1.069 176.995 175.900 0.043 0.000 1.106 79 Y CA -0.574 57.607 58.100 0.135 0.000 1.174 79 Y CB 0.450 39.009 38.460 0.164 0.000 1.186 79 Y HN 0.263 nan 8.280 nan 0.000 0.555 80 G N 1.209 110.112 108.800 0.171 0.000 2.746 80 G HA2 -0.271 2.760 3.960 -1.548 0.000 0.685 80 G HA3 -0.271 2.760 3.960 -1.548 0.000 0.685 80 G C 0.593 175.533 174.900 0.066 0.000 1.350 80 G CA -0.185 44.973 45.100 0.097 0.000 0.837 80 G HN 0.428 nan 8.290 nan 0.000 0.564 81 K N -0.441 119.982 120.400 0.038 0.000 2.361 81 K HA 0.318 3.709 4.320 -1.548 0.000 0.196 81 K C 0.569 177.180 176.600 0.018 0.000 1.039 81 K CA 1.512 57.813 56.287 0.025 0.000 1.001 81 K CB 0.196 32.707 32.500 0.018 0.000 0.795 81 K HN 0.889 nan 8.250 nan 0.000 0.495 82 D N -1.245 119.166 120.400 0.018 0.000 2.838 82 D HA -0.007 3.704 4.640 -1.548 0.000 0.334 82 D C 0.335 176.633 176.300 -0.003 0.000 1.315 82 D CA -0.786 53.216 54.000 0.004 0.000 0.917 82 D CB 0.475 41.278 40.800 0.004 0.000 1.435 82 D HN -0.115 nan 8.370 nan 0.000 0.517 83 Q N -0.868 118.923 119.800 -0.015 0.000 2.124 83 Q HA -0.212 3.199 4.340 -1.548 0.000 0.202 83 Q C 1.780 177.778 176.000 -0.002 0.000 0.977 83 Q CA 1.726 57.515 55.803 -0.023 0.000 0.850 83 Q CB -0.033 28.690 28.738 -0.024 0.000 0.901 83 Q HN 0.599 nan 8.270 nan 0.000 0.429 84 Q N 0.973 120.777 119.800 0.006 0.000 2.079 84 Q HA -0.180 3.231 4.340 -1.548 0.000 0.200 84 Q C 1.661 177.676 176.000 0.026 0.000 0.974 84 Q CA 1.246 57.057 55.803 0.013 0.000 0.840 84 Q CB 0.192 28.936 28.738 0.010 0.000 0.898 84 Q HN 0.349 nan 8.270 nan 0.000 0.430 85 E N -0.071 120.148 120.200 0.031 0.000 2.106 85 E HA -0.180 3.241 4.350 -1.548 0.000 0.192 85 E C 1.955 178.605 176.600 0.084 0.000 0.984 85 E CA 0.776 57.203 56.400 0.045 0.000 0.806 85 E CB -0.128 29.598 29.700 0.043 0.000 0.750 85 E HN 0.502 nan 8.360 nan 0.000 0.458 86 A N 1.384 124.265 122.820 0.102 0.000 1.908 86 A HA -0.128 3.263 4.320 -1.548 0.000 0.218 86 A C 1.899 179.603 177.584 0.200 0.000 1.181 86 A CA 0.572 52.729 52.037 0.200 0.000 0.627 86 A CB -0.550 18.429 19.000 -0.036 0.000 0.818 86 A HN 0.033 nan 8.150 nan 0.000 0.445 87 A N 0.042 122.920 122.820 0.097 0.000 1.902 87 A HA -0.082 3.309 4.320 -1.548 0.000 0.217 87 A C 1.827 179.454 177.584 0.071 0.000 1.181 87 A CA 0.671 52.756 52.037 0.081 0.000 0.623 87 A CB -0.358 18.668 19.000 0.042 0.000 0.818 87 A HN 0.250 nan 8.150 nan 0.000 0.443 88 L N -0.675 120.578 121.223 0.050 0.000 2.093 88 L HA -0.132 3.279 4.340 -1.548 0.000 0.208 88 L C 2.482 179.353 176.870 0.002 0.000 1.085 88 L CA 0.849 55.702 54.840 0.022 0.000 0.755 88 L CB -0.622 41.444 42.059 0.011 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 V N -0.080 119.834 119.914 -0.000 0.000 2.343 89 V HA -0.269 2.922 4.120 -1.548 0.000 0.247 89 V C 1.913 177.934 176.094 -0.122 0.000 1.051 89 V CA 1.058 63.275 62.300 -0.137 0.000 1.036 89 V CB -0.264 31.437 31.823 -0.203 0.000 0.654 89 V HN 0.102 nan 8.190 nan 0.000 0.451 90 D N -1.119 119.323 120.400 0.069 0.000 2.117 90 D HA -0.115 3.596 4.640 -1.548 0.000 0.197 90 D C 2.305 178.649 176.300 0.073 0.000 0.987 90 D CA 0.532 54.611 54.000 0.131 0.000 0.829 90 D CB 0.329 41.251 40.800 0.203 0.000 0.961 90 D HN 0.307 nan 8.370 nan 0.000 0.460 91 M N 0.526 120.156 119.600 0.050 0.000 2.108 91 M HA -0.164 3.387 4.480 -1.548 0.000 0.261 91 M C 1.980 178.304 176.300 0.040 0.000 1.066 91 M CA 0.715 56.036 55.300 0.035 0.000 1.107 91 M CB 0.314 32.924 32.600 0.016 0.000 1.356 91 M HN -0.304 nan 8.290 nan 0.000 0.406 92 V N 0.697 120.628 119.914 0.028 0.000 2.307 92 V HA -0.293 2.898 4.120 -1.548 0.000 0.245 92 V C 2.212 178.358 176.094 0.087 0.000 1.045 92 V CA 2.179 64.527 62.300 0.080 0.000 1.024 92 V CB -1.172 30.658 31.823 0.011 0.000 0.651 92 V HN 0.619 nan 8.190 nan 0.000 0.449 93 N N 0.086 118.788 118.700 0.004 0.000 2.166 93 N HA -0.211 3.600 4.740 -1.548 0.000 0.186 93 N C 1.462 177.025 175.510 0.088 0.000 1.019 93 N CA 1.697 54.767 53.050 0.035 0.000 0.856 93 N CB -0.047 38.490 38.487 0.082 0.000 0.993 93 N HN 0.464 nan 8.380 nan 0.000 0.426 94 D N -0.258 120.197 120.400 0.091 0.000 2.178 94 D HA -0.052 3.659 4.640 -1.548 0.000 0.202 94 D C 1.797 178.158 176.300 0.102 0.000 0.974 94 D CA 0.831 54.883 54.000 0.087 0.000 0.841 94 D CB -0.653 40.190 40.800 0.071 0.000 0.953 94 D HN 0.386 nan 8.370 nan 0.000 0.478 95 G N 0.611 109.492 108.800 0.135 0.000 2.402 95 G HA2 -0.185 2.846 3.960 -1.548 0.000 0.216 95 G HA3 -0.185 2.846 3.960 -1.548 0.000 0.216 95 G C 1.846 176.936 174.900 0.316 0.000 1.162 95 G CA 0.604 45.824 45.100 0.200 0.000 0.777 95 G HN 0.222 nan 8.290 nan 0.000 0.539 96 V N 0.944 121.003 119.914 0.242 0.000 2.295 96 V HA -0.169 3.022 4.120 -1.548 0.000 0.246 96 V C 2.691 178.835 176.094 0.083 0.000 1.049 96 V CA 2.325 64.658 62.300 0.055 0.000 1.024 96 V CB -0.324 31.448 31.823 -0.085 0.000 0.648 96 V HN 0.472 nan 8.190 nan 0.000 0.447 97 E N 0.675 120.929 120.200 0.090 0.000 2.085 97 E HA -0.193 3.228 4.350 -1.548 0.000 0.194 97 E C 1.925 178.589 176.600 0.107 0.000 0.994 97 E CA 1.185 57.638 56.400 0.088 0.000 0.801 97 E CB -0.052 29.693 29.700 0.075 0.000 0.743 97 E HN 0.456 nan 8.360 nan 0.000 0.453 98 D N -0.118 120.349 120.400 0.111 0.000 2.104 98 D HA -0.136 3.575 4.640 -1.548 0.000 0.194 98 D C 1.763 178.148 176.300 0.142 0.000 0.994 98 D CA 0.747 54.813 54.000 0.109 0.000 0.830 98 D CB -0.090 40.762 40.800 0.088 0.000 0.959 98 D HN 0.259 nan 8.370 nan 0.000 0.452 99 L N 0.834 122.154 121.223 0.162 0.000 2.093 99 L HA -0.038 3.373 4.340 -1.548 0.000 0.208 99 L C 2.225 179.265 176.870 0.284 0.000 1.085 99 L CA 1.475 56.435 54.840 0.200 0.000 0.755 99 L CB -0.417 41.738 42.059 0.161 0.000 0.904 99 L HN -0.123 nan 8.230 nan 0.000 0.435 100 R N -0.565 120.067 120.500 0.221 0.000 2.081 100 R HA -0.164 3.247 4.340 -1.548 0.000 0.235 100 R C 2.200 178.671 176.300 0.285 0.000 1.131 100 R CA 0.709 56.954 56.100 0.242 0.000 0.960 100 R CB -0.026 30.358 30.300 0.140 0.000 0.856 100 R HN 0.230 nan 8.270 nan 0.000 0.436 101 C N 1.498 120.926 119.300 0.213 0.000 2.429 101 C HA -0.019 3.512 4.460 -1.548 0.000 0.277 101 C C 1.803 176.927 174.990 0.224 0.000 1.262 101 C CA 0.129 59.259 59.018 0.187 0.000 1.733 101 C CB -0.937 26.882 27.740 0.131 0.000 2.010 101 C HN 0.365 nan 8.230 nan 0.000 0.483 102 K N -0.610 119.953 120.400 0.272 0.000 2.057 102 K HA -0.171 3.220 4.320 -1.548 0.000 0.206 102 K C 1.934 178.770 176.600 0.392 0.000 1.050 102 K CA 1.591 58.077 56.287 0.331 0.000 0.935 102 K CB -0.406 32.316 32.500 0.369 0.000 0.715 102 K HN 0.659 nan 8.250 nan 0.000 0.439 103 Y N 1.751 122.235 120.300 0.307 0.000 2.145 103 Y HA -0.215 3.404 4.550 -1.551 0.000 0.286 103 Y C 1.893 177.816 175.900 0.038 0.000 1.145 103 Y CA 1.430 59.594 58.100 0.106 0.000 1.148 103 Y CB -0.175 38.386 38.460 0.169 0.000 0.981 103 Y HN -0.077 nan 8.280 nan 0.000 0.507 104 I N -0.652 120.069 120.570 0.252 0.000 2.286 104 I HA -0.337 2.904 4.170 -1.548 0.000 0.248 104 I C 2.466 178.686 176.117 0.171 0.000 1.115 104 I CA 1.614 63.050 61.300 0.227 0.000 1.392 104 I CB -0.462 37.714 38.000 0.293 0.000 1.065 104 I HN 0.171 nan 8.210 nan 0.000 0.418 105 S N 0.544 116.318 115.700 0.124 0.000 2.402 105 S HA -0.131 3.410 4.470 -1.548 0.000 0.229 105 S C 1.848 176.469 174.600 0.035 0.000 1.021 105 S CA 1.009 59.270 58.200 0.100 0.000 0.974 105 S CB -0.260 63.001 63.200 0.102 0.000 0.800 105 S HN 0.318 nan 8.310 nan 0.000 0.484 106 L N 1.936 123.124 121.223 -0.059 0.000 2.005 106 L HA -0.032 3.380 4.340 -1.548 0.000 0.207 106 L C 1.861 178.641 176.870 -0.151 0.000 1.072 106 L CA 1.669 56.416 54.840 -0.155 0.000 0.744 106 L CB -0.582 41.223 42.059 -0.422 0.000 0.895 106 L HN 0.172 nan 8.230 nan 0.000 0.433 107 I N -0.788 119.596 120.570 -0.312 0.000 2.163 107 I HA -0.307 2.934 4.170 -1.548 0.000 0.243 107 I C 2.352 178.223 176.117 -0.409 0.000 1.085 107 I CA 1.797 62.842 61.300 -0.426 0.000 1.347 107 I CB -1.402 36.162 38.000 -0.727 0.000 1.044 107 I HN 0.322 nan 8.210 nan 0.000 0.408 108 Y N 0.464 120.695 120.300 -0.115 0.000 2.500 108 Y HA -0.037 3.588 4.550 -1.541 0.000 0.270 108 Y C 2.291 178.166 175.900 -0.041 0.000 1.134 108 Y CA 1.079 59.133 58.100 -0.077 0.000 1.293 108 Y CB -0.081 38.341 38.460 -0.064 0.000 1.063 108 Y HN 0.299 nan 8.280 nan 0.000 0.534 109 T N -5.241 109.367 114.554 0.090 0.000 2.993 109 T HA 0.205 3.626 4.350 -1.548 0.000 0.260 109 T C 0.553 175.277 174.700 0.041 0.000 0.939 109 T CA 0.160 62.300 62.100 0.066 0.000 0.886 109 T CB -0.017 68.891 68.868 0.068 0.000 1.209 109 T HN 0.050 nan 8.240 nan 0.000 0.518 110 N N -0.013 118.705 118.700 0.030 0.000 2.527 110 N HA 0.231 4.042 4.740 -1.548 0.000 0.279 110 N C -0.086 175.422 175.510 -0.004 0.000 1.571 110 N CA -0.511 52.549 53.050 0.016 0.000 0.858 110 N CB -0.081 38.413 38.487 0.012 0.000 1.422 110 N HN 0.228 nan 8.380 nan 0.000 0.491 111 Y N 1.223 121.456 120.300 -0.112 0.000 2.070 111 Y HA -0.196 3.425 4.550 -1.548 0.000 0.280 111 Y C 1.691 177.535 175.900 -0.094 0.000 1.148 111 Y CA 2.252 60.265 58.100 -0.144 0.000 1.125 111 Y CB 0.195 38.546 38.460 -0.181 0.000 0.975 111 Y HN 0.178 nan 8.280 nan 0.000 0.492 112 E N -0.005 120.190 120.200 -0.008 0.000 2.058 112 E HA -0.168 3.253 4.350 -1.548 0.000 0.194 112 E C 2.203 178.741 176.600 -0.104 0.000 0.997 112 E CA 1.669 58.032 56.400 -0.061 0.000 0.801 112 E CB -0.560 29.159 29.700 0.032 0.000 0.746 112 E HN 0.530 nan 8.360 nan 0.000 0.450 113 A N -0.335 122.446 122.820 -0.065 0.000 2.132 113 A HA 0.226 3.617 4.320 -1.548 0.000 0.213 113 A C 2.109 179.660 177.584 -0.055 0.000 1.154 113 A CA 1.011 53.019 52.037 -0.049 0.000 0.753 113 A CB -0.123 18.865 19.000 -0.019 0.000 0.826 113 A HN 0.297 nan 8.150 nan 0.000 0.469 114 G N -0.758 107.995 108.800 -0.078 0.000 2.921 114 G HA2 0.037 3.068 3.960 -1.548 0.000 0.213 114 G HA3 0.037 3.068 3.960 -1.548 0.000 0.213 114 G C 1.333 176.197 174.900 -0.061 0.000 1.143 114 G CA 0.608 45.680 45.100 -0.046 0.000 0.764 114 G HN 0.465 nan 8.290 nan 0.000 0.542 115 K N 0.831 121.113 120.400 -0.197 0.000 2.044 115 K HA -0.164 3.227 4.320 -1.548 0.000 0.210 115 K C 1.844 178.426 176.600 -0.031 0.000 1.049 115 K CA 1.861 58.020 56.287 -0.215 0.000 0.927 115 K CB -0.036 32.179 32.500 -0.475 0.000 0.713 115 K HN 0.083 nan 8.250 nan 0.000 0.443 116 D N 0.868 121.245 120.400 -0.039 0.000 2.104 116 D HA -0.166 3.545 4.640 -1.548 0.000 0.194 116 D C 1.640 177.968 176.300 0.046 0.000 0.994 116 D CA 1.209 55.213 54.000 0.007 0.000 0.830 116 D CB -0.379 40.416 40.800 -0.008 0.000 0.959 116 D HN 0.280 nan 8.370 nan 0.000 0.452 117 D N -0.473 119.956 120.400 0.047 0.000 2.117 117 D HA -0.160 3.551 4.640 -1.548 0.000 0.197 117 D C 1.972 178.324 176.300 0.086 0.000 0.987 117 D CA 0.575 54.607 54.000 0.054 0.000 0.829 117 D CB -0.411 40.417 40.800 0.047 0.000 0.961 117 D HN 0.286 nan 8.370 nan 0.000 0.460 118 Y N 1.722 122.025 120.300 0.005 0.000 2.097 118 Y HA -0.255 3.366 4.550 -1.549 0.000 0.282 118 Y C 2.301 178.237 175.900 0.060 0.000 1.152 118 Y CA 1.339 59.462 58.100 0.037 0.000 1.136 118 Y CB -0.374 38.106 38.460 0.033 0.000 0.975 118 Y HN -0.216 nan 8.280 nan 0.000 0.498 119 V N 0.782 120.863 119.914 0.278 0.000 2.407 119 V HA -0.305 2.886 4.120 -1.548 0.000 0.248 119 V C 2.233 178.375 176.094 0.080 0.000 1.055 119 V CA 2.059 64.479 62.300 0.200 0.000 1.049 119 V CB -0.626 31.302 31.823 0.175 0.000 0.662 119 V HN 0.306 nan 8.190 nan 0.000 0.455 120 K N 0.933 121.363 120.400 0.050 0.000 2.148 120 K HA 0.025 3.417 4.320 -1.548 0.000 0.204 120 K C 2.004 178.603 176.600 -0.002 0.000 1.050 120 K CA 1.494 57.796 56.287 0.025 0.000 0.942 120 K CB -0.786 31.725 32.500 0.020 0.000 0.724 120 K HN 0.503 nan 8.250 nan 0.000 0.446 121 A N 0.491 123.283 122.820 -0.047 0.000 2.218 121 A HA 0.056 3.447 4.320 -1.548 0.000 0.209 121 A C 1.945 179.455 177.584 -0.124 0.000 1.168 121 A CA 0.059 52.045 52.037 -0.086 0.000 0.804 121 A CB -0.234 18.695 19.000 -0.118 0.000 0.834 121 A HN 0.130 nan 8.150 nan 0.000 0.482 122 L N 0.619 121.769 121.223 -0.122 0.000 2.083 122 L HA -0.020 3.391 4.340 -1.548 0.000 0.209 122 L C -0.841 176.020 176.870 -0.016 0.000 1.083 122 L CA 2.160 56.934 54.840 -0.110 0.000 0.752 122 L CB -1.015 41.044 42.059 -0.001 0.000 0.899 122 L HN 0.147 nan 8.230 nan 0.000 0.433 123 P HA -0.108 nan 4.420 nan 0.000 0.215 123 P C 1.594 178.992 177.300 0.162 0.000 1.153 123 P CA 1.737 64.996 63.100 0.264 0.000 0.853 123 P CB -0.331 31.514 31.700 0.240 0.000 0.788 124 G N -0.429 108.401 108.800 0.051 0.000 2.432 124 G HA2 -0.229 2.802 3.960 -1.548 0.000 0.219 124 G HA3 -0.229 2.802 3.960 -1.548 0.000 0.219 124 G C 1.524 176.382 174.900 -0.071 0.000 1.135 124 G CA 0.520 45.619 45.100 -0.002 0.000 0.767 124 G HN 0.231 nan 8.290 nan 0.000 0.550 125 Q N -0.205 119.535 119.800 -0.099 0.000 2.245 125 Q HA 0.184 3.595 4.340 -1.548 0.000 0.201 125 Q C 2.579 178.493 176.000 -0.143 0.000 0.955 125 Q CA 0.457 56.186 55.803 -0.124 0.000 0.870 125 Q CB -0.021 28.637 28.738 -0.132 0.000 0.945 125 Q HN 0.498 nan 8.270 nan 0.000 0.461 126 L N -0.008 121.088 121.223 -0.211 0.000 2.375 126 L HA -0.008 3.403 4.340 -1.548 0.000 0.215 126 L C 2.109 178.686 176.870 -0.489 0.000 1.108 126 L CA 0.339 54.980 54.840 -0.331 0.000 0.830 126 L CB -0.129 41.540 42.059 -0.650 0.000 0.959 126 L HN 0.083 nan 8.230 nan 0.000 0.457 127 K N 0.550 120.729 120.400 -0.369 0.000 2.074 127 K HA -0.174 3.217 4.320 -1.548 0.000 0.209 127 K C -0.556 175.910 176.600 -0.223 0.000 1.048 127 K CA 1.634 57.824 56.287 -0.162 0.000 0.926 127 K CB -1.084 31.443 32.500 0.045 0.000 0.713 127 K HN 0.300 nan 8.250 nan 0.000 0.444 128 P HA -0.166 nan 4.420 nan 0.000 0.218 128 P C 1.012 178.010 177.300 -0.503 0.000 1.148 128 P CA 1.419 64.239 63.100 -0.465 0.000 0.822 128 P CB -0.068 31.255 31.700 -0.629 0.000 0.784 129 F N 0.724 120.555 119.950 -0.198 0.000 2.206 129 F HA -0.062 3.535 4.527 -1.549 0.000 0.298 129 F C 2.650 178.318 175.800 -0.220 0.000 1.090 129 F CA 1.084 58.950 58.000 -0.223 0.000 1.323 129 F CB -1.418 37.426 39.000 -0.260 0.000 1.028 129 F HN -0.027 nan 8.300 nan 0.000 0.492 130 E N 0.332 120.488 120.200 -0.073 0.000 2.077 130 E HA -0.150 3.271 4.350 -1.548 0.000 0.193 130 E C 2.047 178.631 176.600 -0.027 0.000 0.989 130 E CA 2.009 58.397 56.400 -0.020 0.000 0.800 130 E CB -0.474 29.295 29.700 0.114 0.000 0.746 130 E HN 0.234 nan 8.360 nan 0.000 0.452 131 T N 0.757 115.276 114.554 -0.058 0.000 2.708 131 T HA -0.110 3.311 4.350 -1.548 0.000 0.266 131 T C 1.826 176.486 174.700 -0.068 0.000 1.037 131 T CA 1.374 63.438 62.100 -0.060 0.000 1.146 131 T CB -0.309 68.508 68.868 -0.085 0.000 0.865 131 T HN 0.111 nan 8.240 nan 0.000 0.435 132 L N 0.394 121.562 121.223 -0.090 0.000 2.012 132 L HA -0.099 3.312 4.340 -1.548 0.000 0.210 132 L C 2.531 179.360 176.870 -0.069 0.000 1.073 132 L CA 1.239 56.035 54.840 -0.074 0.000 0.748 132 L CB -0.623 41.398 42.059 -0.064 0.000 0.891 132 L HN 0.240 nan 8.230 nan 0.000 0.431 133 L N -0.481 120.686 121.223 -0.093 0.000 2.012 133 L HA -0.261 3.150 4.340 -1.548 0.000 0.210 133 L C 2.912 179.746 176.870 -0.059 0.000 1.073 133 L CA 1.780 56.556 54.840 -0.107 0.000 0.748 133 L CB -0.642 41.324 42.059 -0.154 0.000 0.891 133 L HN 0.456 nan 8.230 nan 0.000 0.431 134 S N -0.747 114.927 115.700 -0.043 0.000 2.400 134 S HA -0.282 3.259 4.470 -1.548 0.000 0.232 134 S C 1.783 176.368 174.600 -0.025 0.000 1.025 134 S CA 1.276 59.460 58.200 -0.026 0.000 0.993 134 S CB -0.468 62.721 63.200 -0.017 0.000 0.808 134 S HN 0.522 nan 8.310 nan 0.000 0.478 135 Q N 0.939 120.721 119.800 -0.030 0.000 2.435 135 Q HA 0.173 3.584 4.340 -1.548 0.000 0.207 135 Q C 0.229 176.218 176.000 -0.018 0.000 0.956 135 Q CA 0.444 56.232 55.803 -0.024 0.000 0.917 135 Q CB -0.182 28.540 28.738 -0.028 0.000 0.997 135 Q HN 0.539 nan 8.270 nan 0.000 0.497 136 N N 1.126 119.814 118.700 -0.021 0.000 2.817 136 N HA -0.000 3.811 4.740 -1.548 0.000 0.234 136 N C -0.993 174.512 175.510 -0.009 0.000 1.066 136 N CA -0.031 53.013 53.050 -0.010 0.000 0.926 136 N CB 0.240 38.724 38.487 -0.006 0.000 1.176 136 N HN -0.078 nan 8.380 nan 0.000 0.506 137 Q N 1.745 121.542 119.800 -0.006 0.000 2.451 137 Q HA -0.180 3.231 4.340 -1.548 0.000 0.305 137 Q C 0.781 176.772 176.000 -0.014 0.000 1.345 137 Q CA 1.171 56.970 55.803 -0.007 0.000 0.854 137 Q CB -2.061 26.676 28.738 -0.001 0.000 1.162 137 Q HN 0.999 nan 8.270 nan 0.000 0.440 138 G N -0.918 107.873 108.800 -0.015 0.000 2.187 138 G HA2 -0.288 2.743 3.960 -1.548 0.000 0.261 138 G HA3 -0.288 2.743 3.960 -1.548 0.000 0.261 138 G C 0.425 175.312 174.900 -0.022 0.000 1.000 138 G CA -0.331 44.759 45.100 -0.016 0.000 0.718 138 G HN 0.182 nan 8.290 nan 0.000 0.519 139 G N 0.048 108.829 108.800 -0.030 0.000 2.198 139 G HA2 -0.208 2.823 3.960 -1.548 0.000 0.260 139 G HA3 -0.208 2.823 3.960 -1.548 0.000 0.260 139 G C 0.522 175.399 174.900 -0.039 0.000 1.025 139 G CA -0.414 44.661 45.100 -0.042 0.000 0.769 139 G HN 0.247 nan 8.290 nan 0.000 0.507 140 K N 0.160 120.531 120.400 -0.048 0.000 2.459 140 K HA 0.081 3.473 4.320 -1.548 0.000 0.193 140 K C 1.875 178.391 176.600 -0.140 0.000 1.030 140 K CA 0.296 56.543 56.287 -0.067 0.000 1.026 140 K CB -0.027 32.443 32.500 -0.049 0.000 0.809 140 K HN 0.421 nan 8.250 nan 0.000 0.504 141 T N -2.511 111.933 114.554 -0.182 0.000 2.639 141 T HA 0.254 3.675 4.350 -1.548 0.000 0.156 141 T C 0.658 174.953 174.700 -0.674 0.000 0.817 141 T CA -0.522 61.306 62.100 -0.452 0.000 0.914 141 T CB 0.024 68.744 68.868 -0.247 0.000 2.461 141 T HN -0.380 nan 8.240 nan 0.000 0.367 142 F N -0.063 119.929 119.950 0.071 0.000 2.585 142 F HA 0.413 4.011 4.527 -1.548 0.000 0.350 142 F C 1.253 177.091 175.800 0.063 0.000 1.074 142 F CA -1.824 56.243 58.000 0.112 0.000 1.032 142 F CB 0.847 39.861 39.000 0.023 0.000 1.330 142 F HN -0.386 nan 8.300 nan 0.000 0.495 143 I N 1.323 122.038 120.570 0.241 0.000 2.315 143 I HA -0.046 3.195 4.170 -1.548 0.000 0.248 143 I C 0.089 176.218 176.117 0.019 0.000 1.117 143 I CA 0.703 62.006 61.300 0.006 0.000 1.404 143 I CB 0.150 38.116 38.000 -0.056 0.000 1.071 143 I HN -0.284 nan 8.210 nan 0.000 0.419 144 V N 1.110 121.059 119.914 0.058 0.000 2.525 144 V HA 0.718 3.909 4.120 -1.548 0.000 0.299 144 V C 0.298 176.433 176.094 0.068 0.000 1.034 144 V CA -0.342 61.977 62.300 0.032 0.000 0.863 144 V CB 0.497 32.312 31.823 -0.014 0.000 0.999 144 V HN 0.613 nan 8.190 nan 0.000 0.423 145 G N 5.104 113.944 108.800 0.068 0.000 2.697 145 G HA2 -0.186 2.845 3.960 -1.548 0.000 0.240 145 G HA3 -0.186 2.845 3.960 -1.548 0.000 0.240 145 G C -0.129 174.864 174.900 0.155 0.000 1.346 145 G CA 0.390 45.538 45.100 0.079 0.000 0.887 145 G HN 1.211 nan 8.290 nan 0.000 0.569 146 D N -0.324 120.165 120.400 0.148 0.000 2.559 146 D HA 0.346 4.057 4.640 -1.548 0.000 0.234 146 D C 0.756 177.212 176.300 0.261 0.000 1.226 146 D CA 0.565 54.717 54.000 0.253 0.000 0.830 146 D CB 0.304 41.197 40.800 0.155 0.000 1.028 146 D HN 0.803 nan 8.370 nan 0.000 0.492 147 Q N -0.177 119.641 119.800 0.030 0.000 2.416 147 Q HA 0.337 3.748 4.340 -1.548 0.000 0.281 147 Q C -0.839 174.674 176.000 -0.813 0.000 1.067 147 Q CA -1.012 54.575 55.803 -0.360 0.000 0.809 147 Q CB 1.734 30.370 28.738 -0.170 0.000 1.418 147 Q HN 0.226 nan 8.270 nan 0.000 0.411 148 I N 2.287 122.070 120.570 -1.311 0.000 2.692 148 I HA 0.109 3.350 4.170 -1.548 0.000 0.284 148 I C -0.070 175.803 176.117 -0.406 0.000 1.159 148 I CA 0.506 61.175 61.300 -1.050 0.000 1.423 148 I CB 0.689 38.177 38.000 -0.854 0.000 1.380 148 I HN 0.908 nan 8.210 nan 0.000 0.580 149 S N 5.255 120.786 115.700 -0.281 0.000 2.709 149 S HA 0.360 3.901 4.470 -1.548 0.000 0.302 149 S C 0.513 175.050 174.600 -0.105 0.000 1.127 149 S CA -0.690 57.403 58.200 -0.178 0.000 0.905 149 S CB 1.195 64.235 63.200 -0.268 0.000 1.151 149 S HN 0.646 nan 8.310 nan 0.000 0.510 150 F N 0.047 119.952 119.950 -0.075 0.000 2.365 150 F HA 0.266 3.868 4.527 -1.542 0.000 0.300 150 F C 2.135 177.923 175.800 -0.020 0.000 1.090 150 F CA 0.586 58.581 58.000 -0.008 0.000 1.408 150 F CB -1.008 37.888 39.000 -0.174 0.000 1.060 150 F HN 0.632 nan 8.300 nan 0.000 0.534 151 A N 0.835 123.233 122.820 -0.703 0.000 1.969 151 A HA -0.156 3.235 4.320 -1.548 0.000 0.218 151 A C 2.027 179.506 177.584 -0.174 0.000 1.169 151 A CA 1.738 53.507 52.037 -0.446 0.000 0.635 151 A CB -0.939 17.753 19.000 -0.513 0.000 0.810 151 A HN 0.470 nan 8.150 nan 0.000 0.445 152 D N -1.012 119.287 120.400 -0.168 0.000 2.097 152 D HA -0.175 3.536 4.640 -1.548 0.000 0.195 152 D C 1.678 177.863 176.300 -0.192 0.000 0.989 152 D CA 1.568 55.497 54.000 -0.118 0.000 0.827 152 D CB -0.321 40.356 40.800 -0.204 0.000 0.966 152 D HN 0.607 nan 8.370 nan 0.000 0.456 153 Y N 0.419 120.696 120.300 -0.040 0.000 2.181 153 Y HA -0.103 3.519 4.550 -1.548 0.000 0.288 153 Y C 2.094 177.970 175.900 -0.040 0.000 1.146 153 Y CA 0.183 58.254 58.100 -0.049 0.000 1.164 153 Y CB -0.268 38.151 38.460 -0.070 0.000 0.982 153 Y HN -0.413 nan 8.280 nan 0.000 0.515 154 N N 0.531 119.293 118.700 0.103 0.000 2.142 154 N HA -0.132 3.679 4.740 -1.548 0.000 0.186 154 N C 1.690 177.180 175.510 -0.035 0.000 1.023 154 N CA 0.073 53.145 53.050 0.037 0.000 0.852 154 N CB 0.309 38.824 38.487 0.046 0.000 0.998 154 N HN 0.108 nan 8.380 nan 0.000 0.424 155 L N 1.119 122.295 121.223 -0.078 0.000 2.046 155 L HA -0.108 3.303 4.340 -1.548 0.000 0.208 155 L C 2.140 178.970 176.870 -0.067 0.000 1.077 155 L CA 0.971 55.712 54.840 -0.165 0.000 0.747 155 L CB -0.448 41.504 42.059 -0.179 0.000 0.896 155 L HN -0.067 nan 8.230 nan 0.000 0.432 156 L N -0.109 121.115 121.223 0.000 0.000 2.012 156 L HA -0.241 3.170 4.340 -1.548 0.000 0.210 156 L C 2.183 179.060 176.870 0.012 0.000 1.073 156 L CA 2.357 57.194 54.840 -0.005 0.000 0.748 156 L CB -0.999 41.016 42.059 -0.072 0.000 0.891 156 L HN 0.529 nan 8.230 nan 0.000 0.431 157 D N -1.163 119.253 120.400 0.026 0.000 2.117 157 D HA -0.242 3.469 4.640 -1.548 0.000 0.197 157 D C 2.165 178.467 176.300 0.004 0.000 0.987 157 D CA 1.388 55.414 54.000 0.044 0.000 0.829 157 D CB -0.156 40.679 40.800 0.059 0.000 0.961 157 D HN 0.305 nan 8.370 nan 0.000 0.460 158 L N 0.086 121.292 121.223 -0.027 0.000 2.042 158 L HA -0.090 3.321 4.340 -1.548 0.000 0.210 158 L C 2.160 179.082 176.870 0.086 0.000 1.076 158 L CA 1.515 56.347 54.840 -0.014 0.000 0.749 158 L CB -0.426 41.573 42.059 -0.100 0.000 0.893 158 L HN 0.195 nan 8.230 nan 0.000 0.432 159 L N -1.516 119.715 121.223 0.013 0.000 2.056 159 L HA -0.218 3.193 4.340 -1.548 0.000 0.207 159 L C 2.484 179.407 176.870 0.088 0.000 1.078 159 L CA 1.102 55.971 54.840 0.048 0.000 0.749 159 L CB -0.598 41.474 42.059 0.021 0.000 0.901 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 L N 0.267 121.527 121.223 0.061 0.000 2.017 160 L HA -0.228 3.183 4.340 -1.548 0.000 0.208 160 L C 2.588 179.490 176.870 0.053 0.000 1.073 160 L CA 1.610 56.491 54.840 0.069 0.000 0.745 160 L CB -0.570 41.540 42.059 0.086 0.000 0.894 160 L HN 0.363 nan 8.230 nan 0.000 0.432 161 I N -3.426 117.138 120.570 -0.010 0.000 2.546 161 I HA -0.224 3.017 4.170 -1.548 0.000 0.255 161 I C 2.108 178.136 176.117 -0.149 0.000 1.163 161 I CA 1.425 62.654 61.300 -0.118 0.000 1.457 161 I CB -0.586 37.222 38.000 -0.320 0.000 1.092 161 I HN 0.203 nan 8.210 nan 0.000 0.434 162 H N 0.693 119.752 119.070 -0.017 0.000 2.470 162 H HA -0.016 3.610 4.556 -1.549 0.000 0.289 162 H C 1.949 177.345 175.328 0.113 0.000 1.033 162 H CA 1.205 57.306 56.048 0.090 0.000 1.331 162 H CB 0.151 29.969 29.762 0.093 0.000 1.414 162 H HN 0.325 nan 8.280 nan 0.000 0.545 163 E N 0.184 120.487 120.200 0.171 0.000 2.274 163 E HA -0.070 3.351 4.350 -1.548 0.000 0.194 163 E C 1.865 178.531 176.600 0.110 0.000 0.996 163 E CA 0.405 56.887 56.400 0.137 0.000 0.840 163 E CB 0.004 29.770 29.700 0.110 0.000 0.772 163 E HN 0.234 nan 8.360 nan 0.000 0.491 164 V N 0.197 120.167 119.914 0.093 0.000 2.446 164 V HA -0.121 3.070 4.120 -1.548 0.000 0.244 164 V C 2.207 178.358 176.094 0.096 0.000 1.039 164 V CA 1.262 63.609 62.300 0.079 0.000 1.045 164 V CB -0.324 31.535 31.823 0.060 0.000 0.681 164 V HN 0.278 nan 8.190 nan 0.000 0.459 165 L N 0.584 121.878 121.223 0.118 0.000 2.056 165 L HA 0.197 3.608 4.340 -1.548 0.000 0.207 165 L C 1.222 178.180 176.870 0.147 0.000 1.078 165 L CA 2.018 56.945 54.840 0.145 0.000 0.749 165 L CB -0.235 41.929 42.059 0.174 0.000 0.901 165 L HN 0.221 nan 8.230 nan 0.000 0.433 166 A N -0.353 122.568 122.820 0.168 0.000 2.943 166 A HA 0.591 3.982 4.320 -1.548 0.000 0.327 166 A C -2.575 175.091 177.584 0.137 0.000 1.141 166 A CA -1.220 50.911 52.037 0.158 0.000 0.773 166 A CB -0.147 18.977 19.000 0.207 0.000 1.143 166 A HN 0.057 nan 8.150 nan 0.000 0.463 167 P HA 0.211 nan 4.420 nan 0.000 0.260 167 P C 1.235 178.588 177.300 0.087 0.000 1.172 167 P CA 2.364 65.517 63.100 0.088 0.000 0.760 167 P CB 0.695 32.436 31.700 0.069 0.000 0.773 168 G N 2.684 111.537 108.800 0.089 0.000 2.179 168 G HA2 -0.382 2.649 3.960 -1.548 0.000 0.260 168 G HA3 -0.382 2.649 3.960 -1.548 0.000 0.260 168 G C 1.219 176.184 174.900 0.108 0.000 0.977 168 G CA 0.208 45.359 45.100 0.084 0.000 0.641 168 G HN 0.689 nan 8.290 nan 0.000 0.533 169 C N -0.302 119.082 119.300 0.140 0.000 2.410 169 C HA 0.271 3.802 4.460 -1.548 0.000 0.281 169 C C 2.466 177.609 174.990 0.256 0.000 1.318 169 C CA 1.278 60.408 59.018 0.186 0.000 1.776 169 C CB -1.228 26.634 27.740 0.204 0.000 1.942 169 C HN 0.475 nan 8.230 nan 0.000 0.508 170 L N 0.808 122.162 121.223 0.220 0.000 2.591 170 L HA 0.087 3.498 4.340 -1.548 0.000 0.228 170 L C 1.824 178.827 176.870 0.221 0.000 1.133 170 L CA 0.570 55.580 54.840 0.282 0.000 0.880 170 L CB -0.623 41.549 42.059 0.189 0.000 1.033 170 L HN 0.210 nan 8.230 nan 0.000 0.450 171 D N 1.281 121.754 120.400 0.122 0.000 2.218 171 D HA -0.152 3.559 4.640 -1.548 0.000 0.204 171 D C 2.144 178.423 176.300 -0.035 0.000 0.976 171 D CA 1.288 55.315 54.000 0.045 0.000 0.853 171 D CB 0.183 40.999 40.800 0.026 0.000 0.939 171 D HN 0.295 nan 8.370 nan 0.000 0.481 172 A N -0.480 122.261 122.820 -0.132 0.000 2.169 172 A HA 0.044 3.435 4.320 -1.548 0.000 0.212 172 A C 0.286 177.480 177.584 -0.651 0.000 1.153 172 A CA 0.155 51.932 52.037 -0.433 0.000 0.756 172 A CB -0.212 18.402 19.000 -0.643 0.000 0.813 172 A HN 0.087 nan 8.150 nan 0.000 0.471 173 F N 0.246 120.204 119.950 0.013 0.000 2.363 173 F HA 0.325 3.924 4.527 -1.547 0.000 0.366 173 F C -1.561 174.246 175.800 0.012 0.000 1.083 173 F CA -2.442 55.563 58.000 0.010 0.000 1.176 173 F CB 1.231 40.240 39.000 0.015 0.000 1.432 173 F HN 0.018 nan 8.300 nan 0.000 0.482 174 P HA -0.210 nan 4.420 nan 0.000 0.216 174 P C 1.653 179.002 177.300 0.081 0.000 1.153 174 P CA 1.628 64.768 63.100 0.067 0.000 0.858 174 P CB 0.509 32.224 31.700 0.026 0.000 0.789 175 L N -2.174 119.101 121.223 0.087 0.000 2.056 175 L HA -0.068 3.343 4.340 -1.548 0.000 0.207 175 L C 2.562 179.478 176.870 0.076 0.000 1.078 175 L CA 0.824 55.699 54.840 0.059 0.000 0.749 175 L CB -0.660 41.413 42.059 0.024 0.000 0.901 175 L HN -0.420 nan 8.230 nan 0.000 0.433 176 L N -0.714 120.569 121.223 0.099 0.000 2.093 176 L HA -0.108 3.303 4.340 -1.548 0.000 0.208 176 L C 2.766 179.736 176.870 0.167 0.000 1.085 176 L CA 0.438 55.336 54.840 0.098 0.000 0.755 176 L CB -0.114 41.981 42.059 0.060 0.000 0.904 176 L HN 0.088 nan 8.230 nan 0.000 0.435 177 S N 0.015 115.804 115.700 0.148 0.000 2.348 177 S HA -0.204 3.337 4.470 -1.548 0.000 0.221 177 S C 2.184 176.839 174.600 0.093 0.000 1.033 177 S CA 1.336 59.606 58.200 0.116 0.000 1.010 177 S CB -0.346 62.913 63.200 0.097 0.000 0.891 177 S HN 0.510 nan 8.310 nan 0.000 0.442 178 A N 0.434 123.305 122.820 0.086 0.000 1.902 178 A HA -0.122 3.269 4.320 -1.548 0.000 0.217 178 A C 2.257 179.882 177.584 0.069 0.000 1.181 178 A CA 1.023 53.095 52.037 0.058 0.000 0.623 178 A CB -0.401 18.625 19.000 0.043 0.000 0.818 178 A HN 0.287 nan 8.150 nan 0.000 0.443 179 Y N 0.657 120.930 120.300 -0.044 0.000 2.128 179 Y HA -0.195 3.425 4.550 -1.549 0.000 0.284 179 Y C 1.890 177.751 175.900 -0.065 0.000 1.154 179 Y CA 0.825 58.880 58.100 -0.075 0.000 1.149 179 Y CB -0.013 38.406 38.460 -0.069 0.000 0.976 179 Y HN -0.143 nan 8.280 nan 0.000 0.505 180 V N 0.289 120.219 119.914 0.028 0.000 2.427 180 V HA -0.242 2.949 4.120 -1.548 0.000 0.248 180 V C 2.585 178.623 176.094 -0.094 0.000 1.051 180 V CA 1.835 64.088 62.300 -0.078 0.000 1.048 180 V CB -1.491 30.352 31.823 0.034 0.000 0.666 180 V HN 0.655 nan 8.190 nan 0.000 0.456 181 G N -0.392 108.381 108.800 -0.045 0.000 2.421 181 G HA2 -0.213 2.818 3.960 -1.548 0.000 0.216 181 G HA3 -0.213 2.818 3.960 -1.548 0.000 0.216 181 G C 1.765 176.620 174.900 -0.075 0.000 1.171 181 G CA 0.549 45.624 45.100 -0.042 0.000 0.775 181 G HN 0.387 nan 8.290 nan 0.000 0.543 182 R N -0.721 119.714 120.500 -0.108 0.000 2.070 182 R HA -0.008 3.403 4.340 -1.548 0.000 0.233 182 R C 2.559 178.765 176.300 -0.157 0.000 1.137 182 R CA 1.019 57.039 56.100 -0.133 0.000 0.945 182 R CB -0.595 29.598 30.300 -0.178 0.000 0.845 182 R HN 0.254 nan 8.270 nan 0.000 0.430 183 L N 0.627 121.696 121.223 -0.255 0.000 2.046 183 L HA -0.136 3.275 4.340 -1.548 0.000 0.208 183 L C 2.270 179.061 176.870 -0.132 0.000 1.077 183 L CA 1.672 56.367 54.840 -0.242 0.000 0.747 183 L CB -0.634 41.163 42.059 -0.437 0.000 0.896 183 L HN 0.069 nan 8.230 nan 0.000 0.432 184 S N -0.736 114.896 115.700 -0.114 0.000 2.447 184 S HA -0.077 3.464 4.470 -1.548 0.000 0.233 184 S C 1.989 176.568 174.600 -0.035 0.000 1.006 184 S CA 0.857 59.020 58.200 -0.061 0.000 0.957 184 S CB -0.297 62.874 63.200 -0.049 0.000 0.773 184 S HN 0.487 nan 8.310 nan 0.000 0.507 185 A N 1.288 124.084 122.820 -0.039 0.000 2.169 185 A HA 0.129 3.520 4.320 -1.548 0.000 0.212 185 A C 0.960 178.542 177.584 -0.005 0.000 1.153 185 A CA -0.020 52.005 52.037 -0.020 0.000 0.756 185 A CB -0.141 18.844 19.000 -0.025 0.000 0.813 185 A HN 0.347 nan 8.150 nan 0.000 0.471 186 R N 0.996 121.494 120.500 -0.002 0.000 2.480 186 R HA 0.058 3.469 4.340 -1.548 0.000 0.303 186 R C -1.414 174.907 176.300 0.035 0.000 0.985 186 R CA -0.855 55.259 56.100 0.023 0.000 1.051 186 R CB 0.240 30.563 30.300 0.038 0.000 0.935 186 R HN 0.285 nan 8.270 nan 0.000 0.410 187 P HA -0.294 nan 4.420 nan 0.000 0.216 187 P C 0.269 177.602 177.300 0.055 0.000 1.167 187 P CA 1.814 64.938 63.100 0.040 0.000 0.933 187 P CB 0.193 31.915 31.700 0.037 0.000 0.793 188 K N -0.932 119.507 120.400 0.065 0.000 2.097 188 K HA -0.112 3.279 4.320 -1.548 0.000 0.206 188 K C 2.291 178.962 176.600 0.117 0.000 1.049 188 K CA 0.896 57.234 56.287 0.086 0.000 0.933 188 K CB -1.017 31.527 32.500 0.072 0.000 0.717 188 K HN 0.052 nan 8.250 nan 0.000 0.442 189 L N 1.832 123.116 121.223 0.102 0.000 2.027 189 L HA -0.118 3.293 4.340 -1.548 0.000 0.206 189 L C 2.182 179.116 176.870 0.106 0.000 1.074 189 L CA 1.807 56.720 54.840 0.122 0.000 0.745 189 L CB -0.475 41.646 42.059 0.103 0.000 0.898 189 L HN 0.097 nan 8.230 nan 0.000 0.433 190 K N -0.648 119.786 120.400 0.058 0.000 2.032 190 K HA -0.204 3.187 4.320 -1.548 0.000 0.209 190 K C 1.981 178.599 176.600 0.029 0.000 1.048 190 K CA 1.607 57.908 56.287 0.024 0.000 0.927 190 K CB -0.292 32.218 32.500 0.018 0.000 0.712 190 K HN 0.417 nan 8.250 nan 0.000 0.441 191 A N 0.644 123.502 122.820 0.063 0.000 1.902 191 A HA -0.172 3.219 4.320 -1.548 0.000 0.217 191 A C 2.030 179.662 177.584 0.080 0.000 1.181 191 A CA 1.482 53.558 52.037 0.066 0.000 0.623 191 A CB -0.854 18.196 19.000 0.083 0.000 0.818 191 A HN 0.549 nan 8.150 nan 0.000 0.443 192 F N 0.615 120.561 119.950 -0.006 0.000 2.134 192 F HA -0.093 3.504 4.527 -1.549 0.000 0.299 192 F C 1.812 177.557 175.800 -0.092 0.000 1.097 192 F CA 1.612 59.612 58.000 -0.001 0.000 1.264 192 F CB -0.252 38.764 39.000 0.027 0.000 1.001 192 F HN 0.125 nan 8.300 nan 0.000 0.479 193 L N -0.256 120.809 121.223 -0.264 0.000 2.362 193 L HA -0.098 3.313 4.340 -1.548 0.000 0.219 193 L C 2.386 179.100 176.870 -0.260 0.000 1.134 193 L CA 0.889 55.384 54.840 -0.576 0.000 0.807 193 L CB -0.915 40.902 42.059 -0.404 0.000 0.927 193 L HN 0.265 nan 8.230 nan 0.000 0.447 194 A N -0.692 122.050 122.820 -0.131 0.000 2.195 194 A HA 0.083 3.474 4.320 -1.548 0.000 0.210 194 A C 1.325 178.887 177.584 -0.037 0.000 1.165 194 A CA 0.273 52.283 52.037 -0.044 0.000 0.806 194 A CB -0.108 18.880 19.000 -0.020 0.000 0.847 194 A HN 0.384 nan 8.150 nan 0.000 0.482 195 S N -0.370 115.276 115.700 -0.090 0.000 2.603 195 S HA 0.351 3.892 4.470 -1.548 0.000 0.268 195 S C -1.790 172.781 174.600 -0.049 0.000 1.317 195 S CA -0.835 57.324 58.200 -0.069 0.000 1.012 195 S CB 0.928 64.077 63.200 -0.086 0.000 0.926 195 S HN 0.017 nan 8.310 nan 0.000 0.539 196 P HA -0.115 nan 4.420 nan 0.000 0.216 196 P C 0.934 178.222 177.300 -0.020 0.000 1.150 196 P CA 1.054 64.144 63.100 -0.016 0.000 0.837 196 P CB 0.048 31.742 31.700 -0.009 0.000 0.786 197 E N -1.012 119.175 120.200 -0.021 0.000 2.265 197 E HA -0.197 3.224 4.350 -1.548 0.000 0.196 197 E C 1.618 178.220 176.600 0.004 0.000 0.996 197 E CA 1.005 57.412 56.400 0.011 0.000 0.832 197 E CB -0.430 29.307 29.700 0.062 0.000 0.756 197 E HN 0.467 nan 8.360 nan 0.000 0.491 198 Y N 1.052 121.201 120.300 -0.252 0.000 2.351 198 Y HA -0.104 3.516 4.550 -1.549 0.000 0.291 198 Y C 2.616 178.441 175.900 -0.125 0.000 1.153 198 Y CA 0.196 58.136 58.100 -0.267 0.000 1.193 198 Y CB -0.192 37.909 38.460 -0.598 0.000 1.187 198 Y HN -0.293 nan 8.280 nan 0.000 0.524 199 V N 2.136 122.066 119.914 0.027 0.000 2.469 199 V HA -0.252 2.939 4.120 -1.548 0.000 0.251 199 V C 2.357 178.402 176.094 -0.081 0.000 1.064 199 V CA 1.345 63.636 62.300 -0.016 0.000 1.066 199 V CB -0.811 31.044 31.823 0.054 0.000 0.667 199 V HN 0.248 nan 8.190 nan 0.000 0.461 200 N N 0.284 118.945 118.700 -0.065 0.000 2.383 200 N HA 0.196 4.007 4.740 -1.548 0.000 0.192 200 N C 0.211 175.683 175.510 -0.064 0.000 1.141 200 N CA 0.431 53.449 53.050 -0.053 0.000 0.851 200 N CB -0.115 38.355 38.487 -0.027 0.000 0.976 200 N HN 0.442 nan 8.380 nan 0.000 0.465 201 L N 2.674 123.833 121.223 -0.106 0.000 2.309 201 L HA 0.442 3.853 4.340 -1.548 0.000 0.282 201 L C -2.106 174.695 176.870 -0.115 0.000 1.036 201 L CA -1.825 52.963 54.840 -0.087 0.000 0.806 201 L CB 1.064 43.082 42.059 -0.069 0.000 1.220 201 L HN -0.484 nan 8.230 nan 0.000 0.429 202 P HA 0.088 nan 4.420 nan 0.000 0.274 202 P C 0.780 178.040 177.300 -0.066 0.000 1.231 202 P CA -0.422 62.632 63.100 -0.077 0.000 0.790 202 P CB 0.654 32.314 31.700 -0.066 0.000 0.951 203 I N 1.467 121.998 120.570 -0.064 0.000 2.179 203 I HA -0.211 3.030 4.170 -1.548 0.000 0.242 203 I C 0.782 176.924 176.117 0.042 0.000 1.088 203 I CA 0.999 62.287 61.300 -0.020 0.000 1.357 203 I CB 0.010 38.010 38.000 0.001 0.000 1.051 203 I HN 0.218 nan 8.210 nan 0.000 0.409 204 N N -0.737 117.962 118.700 -0.001 0.000 2.328 204 N HA 0.336 4.147 4.740 -1.548 0.000 0.299 204 N C 0.682 176.174 175.510 -0.029 0.000 1.179 204 N CA -0.078 52.982 53.050 0.018 0.000 0.793 204 N CB 1.538 39.941 38.487 -0.140 0.000 1.366 204 N HN -0.038 nan 8.380 nan 0.000 0.493 205 G N 0.249 109.077 108.800 0.047 0.000 2.443 205 G HA2 -0.237 2.794 3.960 -1.548 0.000 0.219 205 G HA3 -0.237 2.794 3.960 -1.548 0.000 0.219 205 G C 0.979 175.841 174.900 -0.063 0.000 1.131 205 G CA 0.619 45.700 45.100 -0.031 0.000 0.775 205 G HN 0.730 nan 8.290 nan 0.000 0.547 206 N N 0.342 118.975 118.700 -0.112 0.000 2.434 206 N HA 0.186 3.997 4.740 -1.548 0.000 0.196 206 N C 1.481 176.861 175.510 -0.216 0.000 1.183 206 N CA 0.573 53.523 53.050 -0.167 0.000 0.849 206 N CB -0.332 38.007 38.487 -0.248 0.000 0.992 206 N HN 0.420 nan 8.380 nan 0.000 0.460 207 G N -0.368 108.311 108.800 -0.202 0.000 2.155 207 G HA2 -0.329 2.702 3.960 -1.548 0.000 0.257 207 G HA3 -0.329 2.702 3.960 -1.548 0.000 0.257 207 G C -0.265 174.473 174.900 -0.270 0.000 0.983 207 G CA 0.554 45.539 45.100 -0.193 0.000 0.676 207 G HN 0.535 nan 8.290 nan 0.000 0.528 208 K N 0.040 120.200 120.400 -0.400 0.000 2.156 208 K HA 0.689 4.080 4.320 -1.548 0.000 0.250 208 K C 0.420 176.739 176.600 -0.468 0.000 0.955 208 K CA -0.416 55.519 56.287 -0.587 0.000 0.855 208 K CB 1.314 33.241 32.500 -0.956 0.000 1.101 208 K HN 0.625 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.560 119.800 -0.399 0.000 2.315 209 Q HA 0.000 3.411 4.340 -1.548 0.000 0.214 209 Q CA 0.000 55.719 55.803 -0.141 0.000 1.022 209 Q CB 0.000 28.698 28.738 -0.067 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481