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 3q2k_1_E DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PXXXXXXXXX XXXXXXXXXX XXHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.290 176.300 -0.017 0.000 0.893 9 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 9 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 10 K N 0.389 120.779 120.400 -0.017 0.000 2.090 10 K HA 0.404 4.716 4.320 -0.012 0.000 0.250 10 K C -0.046 176.518 176.600 -0.060 0.000 1.004 10 K CA -0.731 55.543 56.287 -0.022 0.000 0.919 10 K CB 0.627 33.124 32.500 -0.004 0.000 1.045 10 K HN 0.273 nan 8.250 nan 0.000 0.471 11 I N 3.322 123.834 120.570 -0.096 0.000 2.352 11 I HA 0.065 4.227 4.170 -0.012 0.000 0.290 11 I C 0.663 176.632 176.117 -0.247 0.000 1.036 11 I CA -0.196 60.968 61.300 -0.228 0.000 1.336 11 I CB 0.667 38.428 38.000 -0.398 0.000 1.407 11 I HN 0.552 nan 8.210 nan 0.000 0.497 12 R N 5.860 126.230 120.500 -0.216 0.000 2.220 12 R HA 0.400 4.733 4.340 -0.012 0.000 0.340 12 R C -1.510 174.691 176.300 -0.164 0.000 1.076 12 R CA -0.281 55.743 56.100 -0.125 0.000 0.920 12 R CB 0.165 30.442 30.300 -0.039 0.000 1.062 12 R HN 0.143 nan 8.270 nan 0.000 0.469 13 F N 1.540 121.502 119.950 0.020 0.000 2.399 13 F HA 0.508 5.028 4.527 -0.012 0.000 0.334 13 F C 1.019 176.839 175.800 0.033 0.000 1.097 13 F CA -0.193 57.824 58.000 0.028 0.000 1.076 13 F CB 2.030 41.035 39.000 0.009 0.000 1.162 13 F HN 0.711 nan 8.300 nan 0.000 0.495 14 G N 2.859 111.818 108.800 0.266 0.000 2.432 14 G HA2 0.563 4.516 3.960 -0.012 0.000 0.331 14 G HA3 0.563 4.516 3.960 -0.012 0.000 0.331 14 G C -1.970 173.005 174.900 0.125 0.000 1.170 14 G CA -0.573 44.629 45.100 0.169 0.000 0.943 14 G HN 0.469 nan 8.290 nan 0.000 0.483 15 L N 1.941 123.206 121.223 0.070 0.000 2.295 15 L HA 0.694 5.027 4.340 -0.012 0.000 0.285 15 L C -0.339 176.538 176.870 0.011 0.000 1.035 15 L CA -1.036 53.808 54.840 0.006 0.000 0.806 15 L CB 1.476 43.528 42.059 -0.012 0.000 1.214 15 L HN 0.238 nan 8.230 nan 0.000 0.426 16 V N 3.775 123.673 119.914 -0.025 0.000 2.483 16 V HA 0.847 4.960 4.120 -0.012 0.000 0.295 16 V C 0.454 176.521 176.094 -0.045 0.000 1.035 16 V CA -0.246 62.042 62.300 -0.020 0.000 0.896 16 V CB 0.778 32.587 31.823 -0.023 0.000 0.986 16 V HN 1.117 nan 8.190 nan 0.000 0.447 17 G N 2.957 111.738 108.800 -0.031 0.000 3.396 17 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.682 17 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.682 17 G C -0.398 174.487 174.900 -0.025 0.000 0.924 17 G CA -0.326 44.749 45.100 -0.041 0.000 0.770 17 G HN 1.008 nan 8.290 nan 0.000 0.484 18 C N 3.950 123.244 119.300 -0.009 0.000 2.987 18 C HA 0.733 5.185 4.460 -0.012 0.000 0.262 18 C C 1.534 176.533 174.990 0.016 0.000 1.531 18 C CA 0.122 59.142 59.018 0.004 0.000 1.571 18 C CB -0.590 27.154 27.740 0.006 0.000 2.381 18 C HN 1.237 nan 8.230 nan 0.000 0.519 19 G N 0.512 109.328 108.800 0.028 0.000 3.099 19 G HA2 0.318 4.271 3.960 -0.012 0.000 0.151 19 G HA3 0.318 4.271 3.960 -0.012 0.000 0.151 19 G C 0.926 175.863 174.900 0.062 0.000 1.265 19 G CA -0.313 44.816 45.100 0.048 0.000 0.981 19 G HN 0.344 nan 8.290 nan 0.000 0.601 20 R N -1.201 119.350 120.500 0.085 0.000 2.096 20 R HA -0.097 4.235 4.340 -0.012 0.000 0.240 20 R C 2.314 178.662 176.300 0.080 0.000 1.139 20 R CA 1.461 57.608 56.100 0.079 0.000 0.952 20 R CB -0.372 29.984 30.300 0.093 0.000 0.854 20 R HN 0.333 nan 8.270 nan 0.000 0.436 21 I N 0.817 121.455 120.570 0.113 0.000 3.030 21 I HA -0.135 4.028 4.170 -0.012 0.000 0.270 21 I C 1.932 178.143 176.117 0.157 0.000 1.211 21 I CA 0.762 62.137 61.300 0.125 0.000 1.479 21 I CB -0.025 38.098 38.000 0.205 0.000 1.105 21 I HN 0.097 nan 8.210 nan 0.000 0.447 22 S N 0.671 116.445 115.700 0.123 0.000 2.380 22 S HA -0.324 4.139 4.470 -0.012 0.000 0.229 22 S C 1.997 176.636 174.600 0.066 0.000 1.043 22 S CA 1.529 59.789 58.200 0.100 0.000 1.038 22 S CB -0.820 62.400 63.200 0.034 0.000 0.872 22 S HN 0.470 nan 8.310 nan 0.000 0.456 23 K N 1.854 122.270 120.400 0.027 0.000 2.107 23 K HA -0.166 4.147 4.320 -0.012 0.000 0.211 23 K C 2.059 178.628 176.600 -0.053 0.000 1.049 23 K CA 1.800 58.083 56.287 -0.008 0.000 0.927 23 K CB -0.511 31.987 32.500 -0.003 0.000 0.714 23 K HN 0.514 nan 8.250 nan 0.000 0.452 24 N N -0.183 118.441 118.700 -0.128 0.000 2.354 24 N HA -0.072 4.661 4.740 -0.012 0.000 0.179 24 N C 1.709 177.010 175.510 -0.349 0.000 1.021 24 N CA 0.665 53.545 53.050 -0.284 0.000 0.887 24 N CB -0.020 38.140 38.487 -0.545 0.000 0.974 24 N HN 0.395 nan 8.380 nan 0.000 0.437 25 H N 1.416 120.357 119.070 -0.214 0.000 2.299 25 H HA 0.013 4.562 4.556 -0.012 0.000 0.302 25 H C 2.304 177.504 175.328 -0.214 0.000 1.078 25 H CA 0.875 56.850 56.048 -0.120 0.000 1.323 25 H CB -0.026 29.714 29.762 -0.038 0.000 1.381 25 H HN 0.153 nan 8.280 nan 0.000 0.498 26 I N 0.730 121.281 120.570 -0.032 0.000 2.118 26 I HA -0.207 3.956 4.170 -0.012 0.000 0.241 26 I C 2.943 179.003 176.117 -0.095 0.000 1.070 26 I CA 1.493 62.748 61.300 -0.075 0.000 1.327 26 I CB -0.855 37.124 38.000 -0.036 0.000 1.034 26 I HN 0.211 nan 8.210 nan 0.000 0.405 27 G N 0.412 109.167 108.800 -0.074 0.000 2.469 27 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.220 27 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.220 27 G C 1.819 176.683 174.900 -0.061 0.000 1.136 27 G CA 1.020 46.084 45.100 -0.060 0.000 0.759 27 G HN 0.544 nan 8.290 nan 0.000 0.562 28 A N 0.223 122.988 122.820 -0.091 0.000 1.929 28 A HA 0.219 4.532 4.320 -0.012 0.000 0.216 28 A C 2.382 179.880 177.584 -0.144 0.000 1.176 28 A CA 1.024 53.035 52.037 -0.043 0.000 0.628 28 A CB -0.201 18.852 19.000 0.088 0.000 0.816 28 A HN 0.368 nan 8.150 nan 0.000 0.444 29 I N -0.629 119.740 120.570 -0.334 0.000 2.333 29 I HA -0.149 4.014 4.170 -0.012 0.000 0.246 29 I C 2.963 179.022 176.117 -0.097 0.000 1.106 29 I CA 0.736 61.830 61.300 -0.343 0.000 1.411 29 I CB -0.287 37.419 38.000 -0.490 0.000 1.082 29 I HN 0.340 nan 8.210 nan 0.000 0.420 30 A N 0.179 122.953 122.820 -0.076 0.000 1.884 30 A HA -0.357 3.956 4.320 -0.012 0.000 0.219 30 A C 2.200 179.772 177.584 -0.019 0.000 1.197 30 A CA 2.084 54.102 52.037 -0.032 0.000 0.637 30 A CB -0.965 18.015 19.000 -0.034 0.000 0.827 30 A HN 0.492 nan 8.150 nan 0.000 0.450 31 Q N -1.397 118.387 119.800 -0.027 0.000 2.585 31 Q HA -0.169 4.164 4.340 -0.012 0.000 0.219 31 Q C 0.359 176.285 176.000 -0.124 0.000 0.984 31 Q CA 0.868 56.638 55.803 -0.055 0.000 0.915 31 Q CB -0.151 28.565 28.738 -0.036 0.000 0.967 31 Q HN 0.812 nan 8.270 nan 0.000 0.530 32 H N -2.039 117.007 119.070 -0.040 0.000 2.467 32 H HA 0.132 4.680 4.556 -0.012 0.000 0.275 32 H C 1.290 176.615 175.328 -0.005 0.000 1.131 32 H CA 0.309 56.349 56.048 -0.014 0.000 0.989 32 H CB 0.642 30.403 29.762 -0.002 0.000 1.696 32 H HN 0.366 nan 8.280 nan 0.000 0.574 33 G N 1.722 110.550 108.800 0.046 0.000 2.624 33 G HA2 -0.388 3.565 3.960 -0.012 0.000 0.221 33 G HA3 -0.388 3.565 3.960 -0.012 0.000 0.221 33 G C 1.167 176.092 174.900 0.041 0.000 1.169 33 G CA 1.585 46.705 45.100 0.033 0.000 0.771 33 G HN 0.414 nan 8.290 nan 0.000 0.598 34 D N 0.153 120.571 120.400 0.030 0.000 2.192 34 D HA -0.172 4.460 4.640 -0.012 0.000 0.189 34 D C 2.333 178.666 176.300 0.055 0.000 1.007 34 D CA 1.457 55.478 54.000 0.034 0.000 0.859 34 D CB -0.210 40.606 40.800 0.027 0.000 0.936 34 D HN 0.402 nan 8.370 nan 0.000 0.447 35 R N -0.632 119.927 120.500 0.097 0.000 2.437 35 R HA 0.645 4.978 4.340 -0.012 0.000 0.257 35 R C -0.141 176.203 176.300 0.074 0.000 0.927 35 R CA 0.254 56.406 56.100 0.086 0.000 1.078 35 R CB 1.089 31.451 30.300 0.103 0.000 1.161 35 R HN 0.218 nan 8.270 nan 0.000 0.529 36 A N 1.041 123.918 122.820 0.096 0.000 2.526 36 A HA 0.412 4.725 4.320 -0.012 0.000 0.306 36 A C -1.759 175.889 177.584 0.107 0.000 1.088 36 A CA -0.950 51.143 52.037 0.092 0.000 0.600 36 A CB 0.905 19.980 19.000 0.124 0.000 1.423 36 A HN 0.152 nan 8.150 nan 0.000 0.582 37 E N -0.765 119.519 120.200 0.140 0.000 2.431 37 E HA 0.460 4.802 4.350 -0.012 0.000 0.287 37 E C -1.690 174.988 176.600 0.129 0.000 1.032 37 E CA -0.859 55.600 56.400 0.097 0.000 0.839 37 E CB 1.268 31.001 29.700 0.055 0.000 1.218 37 E HN 1.188 nan 8.360 nan 0.000 0.424 38 L N 3.696 124.970 121.223 0.084 0.000 2.356 38 L HA 0.187 4.519 4.340 -0.012 0.000 0.282 38 L C 0.172 177.089 176.870 0.078 0.000 1.132 38 L CA 0.111 55.007 54.840 0.094 0.000 0.923 38 L CB 0.825 42.909 42.059 0.042 0.000 1.278 38 L HN 0.689 nan 8.230 nan 0.000 0.436 39 V N 2.691 122.661 119.914 0.093 0.000 2.453 39 V HA 0.037 4.149 4.120 -0.012 0.000 0.247 39 V C 0.892 177.042 176.094 0.094 0.000 1.048 39 V CA 1.083 63.429 62.300 0.077 0.000 1.049 39 V CB -0.809 31.058 31.823 0.073 0.000 0.672 39 V HN 0.749 nan 8.190 nan 0.000 0.457 40 E N -0.246 120.031 120.200 0.128 0.000 2.277 40 E HA 0.793 5.136 4.350 -0.012 0.000 0.266 40 E C -0.912 175.778 176.600 0.151 0.000 0.901 40 E CA -0.600 55.908 56.400 0.180 0.000 0.782 40 E CB 2.708 32.572 29.700 0.273 0.000 1.228 40 E HN 0.382 nan 8.360 nan 0.000 0.424 41 I N -1.965 118.707 120.570 0.171 0.000 2.994 41 I HA 0.757 4.920 4.170 -0.012 0.000 0.306 41 I C -1.184 175.041 176.117 0.178 0.000 1.195 41 I CA -1.150 60.221 61.300 0.118 0.000 1.001 41 I CB 2.028 40.062 38.000 0.057 0.000 1.244 41 I HN 0.622 nan 8.210 nan 0.000 0.437 42 C N 2.607 121.978 119.300 0.118 0.000 2.985 42 C HA 0.768 5.220 4.460 -0.012 0.000 0.332 42 C C -2.097 172.929 174.990 0.060 0.000 1.164 42 C CA 0.085 59.180 59.018 0.129 0.000 1.347 42 C CB 1.494 29.299 27.740 0.110 0.000 1.764 42 C HN 1.000 nan 8.230 nan 0.000 0.489 43 D N 2.324 122.755 120.400 0.053 0.000 2.726 43 D HA 0.190 4.823 4.640 -0.012 0.000 0.203 43 D C 0.734 177.041 176.300 0.011 0.000 1.297 43 D CA 0.263 54.273 54.000 0.017 0.000 0.863 43 D CB 1.864 42.669 40.800 0.008 0.000 1.669 43 D HN 0.777 nan 8.370 nan 0.000 0.561 44 T N 0.268 114.817 114.554 -0.008 0.000 3.098 44 T HA -0.038 4.304 4.350 -0.012 0.000 0.266 44 T C 0.829 175.523 174.700 -0.010 0.000 1.145 44 T CA 0.184 62.278 62.100 -0.011 0.000 1.092 44 T CB -0.027 68.822 68.868 -0.031 0.000 0.908 44 T HN 0.328 nan 8.240 nan 0.000 0.526 45 N N 2.116 120.810 118.700 -0.010 0.000 2.439 45 N HA 0.168 4.900 4.740 -0.012 0.000 0.249 45 N C -2.185 173.325 175.510 -0.000 0.000 1.003 45 N CA -1.966 51.081 53.050 -0.005 0.000 0.942 45 N CB 2.158 40.643 38.487 -0.003 0.000 1.115 45 N HN -0.005 nan 8.380 nan 0.000 0.505 46 P HA -0.055 nan 4.420 nan 0.000 0.216 46 P C 0.668 177.966 177.300 -0.002 0.000 1.153 46 P CA 1.130 64.230 63.100 -0.001 0.000 0.844 46 P CB 0.426 32.125 31.700 -0.001 0.000 0.787 47 E N 0.280 120.479 120.200 -0.001 0.000 2.086 47 E HA -0.230 4.112 4.350 -0.012 0.000 0.200 47 E C 2.127 178.727 176.600 -0.000 0.000 1.012 47 E CA 1.692 58.091 56.400 -0.001 0.000 0.812 47 E CB -0.764 28.936 29.700 0.001 0.000 0.743 47 E HN 0.194 nan 8.360 nan 0.000 0.453 48 A N 0.969 123.790 122.820 0.002 0.000 1.930 48 A HA -0.127 4.186 4.320 -0.012 0.000 0.217 48 A C 2.124 179.709 177.584 0.002 0.000 1.175 48 A CA 0.748 52.787 52.037 0.004 0.000 0.627 48 A CB -0.419 18.584 19.000 0.006 0.000 0.815 48 A HN 0.170 nan 8.150 nan 0.000 0.443 49 L N 0.143 121.366 121.223 0.001 0.000 2.043 49 L HA -0.244 4.089 4.340 -0.012 0.000 0.212 49 L C 2.539 179.403 176.870 -0.009 0.000 1.075 49 L CA 2.091 56.930 54.840 -0.001 0.000 0.752 49 L CB -0.935 41.124 42.059 0.000 0.000 0.891 49 L HN 0.477 nan 8.230 nan 0.000 0.432 50 Q N -0.945 118.848 119.800 -0.010 0.000 1.942 50 Q HA -0.202 4.131 4.340 -0.012 0.000 0.203 50 Q C 2.215 178.209 176.000 -0.011 0.000 0.987 50 Q CA 1.800 57.595 55.803 -0.014 0.000 0.844 50 Q CB -0.650 28.081 28.738 -0.011 0.000 0.911 50 Q HN 0.606 nan 8.270 nan 0.000 0.423 51 A N 1.412 124.228 122.820 -0.007 0.000 1.915 51 A HA -0.285 4.028 4.320 -0.012 0.000 0.220 51 A C 2.316 179.897 177.584 -0.005 0.000 1.198 51 A CA 2.593 54.627 52.037 -0.005 0.000 0.647 51 A CB -0.921 18.078 19.000 -0.001 0.000 0.825 51 A HN 0.475 nan 8.150 nan 0.000 0.456 52 A N -0.146 122.672 122.820 -0.004 0.000 1.898 52 A HA -0.036 4.277 4.320 -0.012 0.000 0.214 52 A C 1.979 179.558 177.584 -0.007 0.000 1.183 52 A CA 1.753 53.788 52.037 -0.003 0.000 0.622 52 A CB -0.539 18.463 19.000 0.002 0.000 0.824 52 A HN 0.779 nan 8.150 nan 0.000 0.444 53 E N 0.467 120.659 120.200 -0.013 0.000 2.110 53 E HA 0.006 4.349 4.350 -0.012 0.000 0.193 53 E C 1.507 178.094 176.600 -0.021 0.000 0.988 53 E CA 1.280 57.666 56.400 -0.023 0.000 0.804 53 E CB -0.396 29.280 29.700 -0.039 0.000 0.745 53 E HN 0.390 nan 8.360 nan 0.000 0.458 54 A N -0.177 122.632 122.820 -0.018 0.000 2.250 54 A HA 0.440 4.753 4.320 -0.012 0.000 0.208 54 A C 1.650 179.226 177.584 -0.012 0.000 1.254 54 A CA 0.818 52.845 52.037 -0.016 0.000 0.858 54 A CB -0.424 18.568 19.000 -0.014 0.000 0.820 54 A HN 0.459 nan 8.150 nan 0.000 0.484 55 A N -2.200 120.613 122.820 -0.011 0.000 2.591 55 A HA 0.267 4.580 4.320 -0.012 0.000 0.204 55 A C 1.499 179.077 177.584 -0.009 0.000 1.410 55 A CA 1.099 53.130 52.037 -0.009 0.000 1.065 55 A CB 0.048 19.043 19.000 -0.008 0.000 1.362 55 A HN 0.509 nan 8.150 nan 0.000 0.566 56 T N -3.482 111.066 114.554 -0.009 0.000 2.954 56 T HA 0.413 4.756 4.350 -0.012 0.000 0.252 56 T C 1.237 175.933 174.700 -0.008 0.000 0.983 56 T CA 0.680 62.776 62.100 -0.007 0.000 0.941 56 T CB -0.095 68.771 68.868 -0.003 0.000 1.141 56 T HN 1.661 nan 8.240 nan 0.000 0.500 57 G N 2.268 111.061 108.800 -0.012 0.000 2.195 57 G HA2 0.163 4.115 3.960 -0.012 0.000 0.256 57 G HA3 0.163 4.115 3.960 -0.012 0.000 0.256 57 G C 0.122 175.014 174.900 -0.014 0.000 0.817 57 G CA 0.088 45.177 45.100 -0.018 0.000 1.235 57 G HN 1.059 nan 8.290 nan 0.000 0.358 58 A N 2.220 125.033 122.820 -0.013 0.000 2.309 58 A HA 0.906 5.219 4.320 -0.012 0.000 0.317 58 A C 0.659 178.221 177.584 -0.037 0.000 1.134 58 A CA -0.564 51.471 52.037 -0.002 0.000 0.866 58 A CB 0.888 19.904 19.000 0.027 0.000 1.329 58 A HN 0.902 nan 8.150 nan 0.000 0.477 59 R N 0.948 121.423 120.500 -0.041 0.000 2.351 59 R HA 0.291 4.624 4.340 -0.012 0.000 0.318 59 R C -2.497 173.607 176.300 -0.327 0.000 1.055 59 R CA -1.186 54.810 56.100 -0.174 0.000 0.968 59 R CB 0.341 30.558 30.300 -0.138 0.000 0.974 59 R HN 0.444 nan 8.270 nan 0.000 0.439 60 P HA 0.239 nan 4.420 nan 0.000 0.294 60 P C -1.282 175.709 177.300 -0.515 0.000 1.294 60 P CA -0.278 62.639 63.100 -0.304 0.000 0.827 60 P CB 0.917 32.519 31.700 -0.163 0.000 0.992 61 F N 0.133 120.083 119.950 -0.001 0.000 2.546 61 F HA 0.291 4.811 4.527 -0.012 0.000 0.320 61 F C 1.701 177.497 175.800 -0.006 0.000 1.076 61 F CA -0.559 57.439 58.000 -0.002 0.000 0.928 61 F CB 1.681 40.681 39.000 -0.000 0.000 1.189 61 F HN 0.211 nan 8.300 nan 0.000 0.465 62 S N -0.881 114.930 115.700 0.185 0.000 2.562 62 S HA 0.115 4.577 4.470 -0.012 0.000 0.221 62 S C 0.382 175.032 174.600 0.084 0.000 0.975 62 S CA 0.283 58.542 58.200 0.098 0.000 0.918 62 S CB -0.294 62.941 63.200 0.059 0.000 0.772 62 S HN 0.609 nan 8.310 nan 0.000 0.531 63 S N 0.025 115.789 115.700 0.107 0.000 2.556 63 S HA 0.569 5.032 4.470 -0.012 0.000 0.271 63 S C 0.045 174.641 174.600 -0.007 0.000 1.135 63 S CA -0.897 57.325 58.200 0.037 0.000 0.858 63 S CB 1.402 64.615 63.200 0.023 0.000 1.114 63 S HN 0.074 nan 8.310 nan 0.000 0.468 64 L N 2.861 124.067 121.223 -0.029 0.000 2.217 64 L HA 0.287 4.620 4.340 -0.012 0.000 0.211 64 L C 2.147 178.957 176.870 -0.100 0.000 1.107 64 L CA 1.851 56.654 54.840 -0.063 0.000 0.783 64 L CB -1.017 41.025 42.059 -0.029 0.000 0.919 64 L HN 0.808 nan 8.230 nan 0.000 0.442 65 S N -0.356 115.303 115.700 -0.069 0.000 2.406 65 S HA -0.105 4.358 4.470 -0.012 0.000 0.228 65 S C 1.384 175.918 174.600 -0.110 0.000 1.020 65 S CA 0.946 59.105 58.200 -0.069 0.000 0.965 65 S CB -0.244 62.935 63.200 -0.035 0.000 0.798 65 S HN 0.529 nan 8.310 nan 0.000 0.488 66 D N 1.611 121.935 120.400 -0.126 0.000 2.075 66 D HA -0.096 4.536 4.640 -0.012 0.000 0.196 66 D C 1.830 177.812 176.300 -0.529 0.000 0.985 66 D CA 0.927 54.821 54.000 -0.176 0.000 0.834 66 D CB -0.540 40.267 40.800 0.010 0.000 0.987 66 D HN 0.269 nan 8.370 nan 0.000 0.452 67 M N 0.223 119.250 119.600 -0.954 0.000 2.195 67 M HA -0.172 4.301 4.480 -0.012 0.000 0.260 67 M C 1.746 177.676 176.300 -0.616 0.000 1.066 67 M CA 1.274 55.699 55.300 -1.459 0.000 1.089 67 M CB 0.006 32.054 32.600 -0.919 0.000 1.377 67 M HN 0.005 nan 8.290 nan 0.000 0.411 68 L N -0.430 120.585 121.223 -0.347 0.000 2.095 68 L HA -0.053 4.280 4.340 -0.012 0.000 0.204 68 L C 2.755 179.537 176.870 -0.146 0.000 1.080 68 L CA 0.823 55.552 54.840 -0.185 0.000 0.759 68 L CB -0.833 41.157 42.059 -0.115 0.000 0.914 68 L HN 0.368 nan 8.230 nan 0.000 0.439 69 A N 0.104 122.836 122.820 -0.148 0.000 1.841 69 A HA -0.232 4.081 4.320 -0.012 0.000 0.214 69 A C 2.191 179.734 177.584 -0.067 0.000 1.195 69 A CA 1.565 53.549 52.037 -0.088 0.000 0.611 69 A CB -0.509 18.453 19.000 -0.063 0.000 0.835 69 A HN 0.446 nan 8.150 nan 0.000 0.443 70 Q N -0.168 119.584 119.800 -0.079 0.000 2.083 70 Q HA 0.125 4.457 4.340 -0.012 0.000 0.198 70 Q C 1.427 177.449 176.000 0.037 0.000 0.969 70 Q CA 0.505 56.325 55.803 0.028 0.000 0.838 70 Q CB -0.431 28.428 28.738 0.201 0.000 0.900 70 Q HN 0.596 nan 8.270 nan 0.000 0.436 71 G N 1.295 110.052 108.800 -0.071 0.000 2.651 71 G HA2 0.151 4.103 3.960 -0.012 0.000 0.260 71 G HA3 0.151 4.103 3.960 -0.012 0.000 0.260 71 G C 0.045 174.941 174.900 -0.006 0.000 1.216 71 G CA -0.097 45.010 45.100 0.011 0.000 0.913 71 G HN 0.484 nan 8.290 nan 0.000 0.535 72 N N -1.895 116.820 118.700 0.024 0.000 2.116 72 N HA 0.348 5.081 4.740 -0.012 0.000 0.230 72 N C 0.528 176.047 175.510 0.014 0.000 1.326 72 N CA 0.297 53.354 53.050 0.013 0.000 0.867 72 N CB 0.535 39.035 38.487 0.022 0.000 1.174 72 N HN 0.639 nan 8.380 nan 0.000 0.506 73 A N 0.334 123.169 122.820 0.025 0.000 2.547 73 A HA 0.079 4.391 4.320 -0.012 0.000 0.233 73 A C 0.638 178.231 177.584 0.016 0.000 1.067 73 A CA 0.321 52.375 52.037 0.029 0.000 0.763 73 A CB 0.214 19.253 19.000 0.066 0.000 1.007 73 A HN 0.355 nan 8.150 nan 0.000 0.506 74 D N 0.066 120.456 120.400 -0.017 0.000 2.271 74 D HA 0.304 4.937 4.640 -0.012 0.000 0.206 74 D C 0.436 176.787 176.300 0.086 0.000 0.967 74 D CA 1.677 55.678 54.000 0.003 0.000 0.867 74 D CB 0.277 41.022 40.800 -0.092 0.000 0.960 74 D HN 0.731 nan 8.370 nan 0.000 0.509 75 A N 0.524 123.378 122.820 0.057 0.000 2.513 75 A HA 0.517 4.829 4.320 -0.012 0.000 0.296 75 A C -1.612 176.125 177.584 0.255 0.000 1.052 75 A CA -0.577 51.568 52.037 0.181 0.000 0.714 75 A CB 1.003 20.074 19.000 0.117 0.000 1.279 75 A HN -0.003 nan 8.150 nan 0.000 0.397 76 L N 1.833 123.188 121.223 0.220 0.000 2.317 76 L HA 0.630 4.963 4.340 -0.012 0.000 0.281 76 L C -0.168 176.788 176.870 0.144 0.000 1.024 76 L CA -0.549 54.391 54.840 0.167 0.000 0.810 76 L CB 1.993 44.102 42.059 0.082 0.000 1.240 76 L HN 0.465 nan 8.230 nan 0.000 0.427 77 V N 4.668 124.632 119.914 0.082 0.000 2.370 77 V HA 0.348 4.460 4.120 -0.012 0.000 0.279 77 V C -0.026 175.996 176.094 -0.120 0.000 1.029 77 V CA -0.501 61.782 62.300 -0.028 0.000 0.870 77 V CB 1.416 33.170 31.823 -0.114 0.000 0.984 77 V HN 0.460 nan 8.190 nan 0.000 0.451 78 L N 5.247 126.370 121.223 -0.167 0.000 2.287 78 L HA 0.547 4.880 4.340 -0.012 0.000 0.280 78 L C 0.778 177.459 176.870 -0.315 0.000 1.055 78 L CA -0.208 54.497 54.840 -0.224 0.000 0.863 78 L CB 0.920 42.825 42.059 -0.256 0.000 1.245 78 L HN 0.712 nan 8.230 nan 0.000 0.432 79 A N 1.756 124.458 122.820 -0.197 0.000 2.827 79 A HA 0.365 4.678 4.320 -0.012 0.000 0.300 79 A C 0.779 178.352 177.584 -0.019 0.000 1.237 79 A CA -0.337 51.643 52.037 -0.095 0.000 0.964 79 A CB -0.243 18.665 19.000 -0.155 0.000 1.143 79 A HN 0.624 nan 8.150 nan 0.000 0.554 80 T N -3.001 111.555 114.554 0.003 0.000 2.880 80 T HA 0.590 4.932 4.350 -0.012 0.000 0.279 80 T C -2.861 171.662 174.700 -0.295 0.000 0.990 80 T CA -2.176 59.847 62.100 -0.128 0.000 0.938 80 T CB 0.169 68.964 68.868 -0.121 0.000 1.206 80 T HN 0.018 nan 8.240 nan 0.000 0.573 81 P HA 0.116 nan 4.420 nan 0.000 0.266 81 P C 0.575 177.521 177.300 -0.590 0.000 1.186 81 P CA 0.086 62.450 63.100 -1.228 0.000 0.767 81 P CB 0.287 31.228 31.700 -1.264 0.000 0.820 82 S N 2.303 117.697 115.700 -0.511 0.000 2.368 82 S HA -0.121 4.342 4.470 -0.012 0.000 0.225 82 S C 2.214 176.636 174.600 -0.296 0.000 1.030 82 S CA 1.532 59.306 58.200 -0.711 0.000 0.999 82 S CB -1.166 61.924 63.200 -0.183 0.000 0.844 82 S HN 0.751 nan 8.310 nan 0.000 0.459 83 G N 1.206 110.106 108.800 0.166 0.000 2.549 83 G HA2 -0.160 3.793 3.960 -0.012 0.000 0.222 83 G HA3 -0.160 3.793 3.960 -0.012 0.000 0.222 83 G C 1.155 176.322 174.900 0.445 0.000 1.100 83 G CA 0.653 46.012 45.100 0.431 0.000 0.739 83 G HN 0.471 nan 8.290 nan 0.000 0.577 84 L N -1.266 120.098 121.223 0.235 0.000 2.513 84 L HA 0.203 4.536 4.340 -0.012 0.000 0.222 84 L C 2.347 179.370 176.870 0.255 0.000 1.096 84 L CA 0.033 55.038 54.840 0.275 0.000 0.857 84 L CB -0.227 41.886 42.059 0.090 0.000 1.026 84 L HN 0.285 nan 8.230 nan 0.000 0.469 85 H N 0.593 119.699 119.070 0.061 0.000 2.319 85 H HA -0.141 4.408 4.556 -0.012 0.000 0.297 85 H C -0.568 174.719 175.328 -0.068 0.000 1.097 85 H CA 1.395 57.442 56.048 -0.002 0.000 1.285 85 H CB -0.906 28.854 29.762 -0.003 0.000 1.368 85 H HN 0.288 nan 8.280 nan 0.000 0.495 86 P HA -0.189 nan 4.420 nan 0.000 0.217 86 P C 0.775 177.840 177.300 -0.392 0.000 1.151 86 P CA 1.408 64.298 63.100 -0.350 0.000 0.828 86 P CB -0.324 30.973 31.700 -0.671 0.000 0.788 87 W N 0.704 122.052 121.300 0.080 0.000 2.407 87 W HA -0.006 4.646 4.660 -0.013 0.000 0.305 87 W C 2.792 179.334 176.519 0.039 0.000 1.196 87 W CA 0.371 57.750 57.345 0.056 0.000 1.311 87 W CB -1.393 28.110 29.460 0.072 0.000 1.135 87 W HN -0.026 nan 8.180 nan 0.000 0.514 88 Q N 0.391 120.330 119.800 0.232 0.000 2.152 88 Q HA -0.225 4.108 4.340 -0.012 0.000 0.206 88 Q C 2.384 178.425 176.000 0.069 0.000 0.985 88 Q CA 1.831 57.707 55.803 0.122 0.000 0.863 88 Q CB -0.622 28.171 28.738 0.091 0.000 0.904 88 Q HN 0.377 nan 8.270 nan 0.000 0.422 89 A N 0.485 123.328 122.820 0.037 0.000 1.968 89 A HA -0.084 4.229 4.320 -0.012 0.000 0.217 89 A C 1.975 179.558 177.584 -0.001 0.000 1.169 89 A CA 0.663 52.701 52.037 0.001 0.000 0.638 89 A CB -0.351 18.631 19.000 -0.030 0.000 0.812 89 A HN 0.269 nan 8.150 nan 0.000 0.446 90 I N -0.739 119.839 120.570 0.013 0.000 2.202 90 I HA -0.235 3.928 4.170 -0.012 0.000 0.242 90 I C 2.580 178.725 176.117 0.047 0.000 1.091 90 I CA 1.669 62.987 61.300 0.031 0.000 1.368 90 I CB -0.297 37.757 38.000 0.089 0.000 1.058 90 I HN 0.472 nan 8.210 nan 0.000 0.410 91 E N 0.798 121.042 120.200 0.072 0.000 2.031 91 E HA -0.199 4.144 4.350 -0.012 0.000 0.193 91 E C 2.319 178.928 176.600 0.015 0.000 0.994 91 E CA 1.558 57.986 56.400 0.046 0.000 0.800 91 E CB 0.116 29.852 29.700 0.058 0.000 0.752 91 E HN 0.232 nan 8.360 nan 0.000 0.447 92 V N 1.054 120.977 119.914 0.014 0.000 2.546 92 V HA -0.286 3.827 4.120 -0.012 0.000 0.254 92 V C 2.247 178.333 176.094 -0.013 0.000 1.076 92 V CA 1.821 64.121 62.300 0.000 0.000 1.087 92 V CB -0.633 31.198 31.823 0.013 0.000 0.674 92 V HN 0.384 nan 8.190 nan 0.000 0.470 93 A N -1.079 121.732 122.820 -0.016 0.000 2.021 93 A HA -0.118 4.194 4.320 -0.012 0.000 0.216 93 A C 2.125 179.686 177.584 -0.039 0.000 1.163 93 A CA 0.843 52.858 52.037 -0.038 0.000 0.676 93 A CB -0.243 18.732 19.000 -0.041 0.000 0.818 93 A HN 0.597 nan 8.150 nan 0.000 0.453 94 Q N -0.476 119.311 119.800 -0.020 0.000 2.297 94 Q HA 0.082 4.415 4.340 -0.012 0.000 0.204 94 Q C 1.852 177.837 176.000 -0.025 0.000 0.962 94 Q CA 0.788 56.580 55.803 -0.018 0.000 0.879 94 Q CB -0.240 28.497 28.738 -0.001 0.000 0.947 94 Q HN 0.627 nan 8.270 nan 0.000 0.462 95 A N 0.521 123.324 122.820 -0.029 0.000 2.252 95 A HA 0.233 4.546 4.320 -0.012 0.000 0.207 95 A C 1.539 179.096 177.584 -0.045 0.000 1.194 95 A CA 0.695 52.711 52.037 -0.035 0.000 0.809 95 A CB -0.658 18.320 19.000 -0.037 0.000 0.814 95 A HN 0.451 nan 8.150 nan 0.000 0.482 96 G N -0.607 108.158 108.800 -0.057 0.000 2.166 96 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.260 96 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.260 96 G C 0.266 175.092 174.900 -0.124 0.000 0.986 96 G CA 0.570 45.619 45.100 -0.086 0.000 0.683 96 G HN 0.579 nan 8.290 nan 0.000 0.527 97 R N 0.031 120.475 120.500 -0.095 0.000 2.643 97 R HA 0.504 4.837 4.340 -0.012 0.000 0.272 97 R C 0.219 176.461 176.300 -0.096 0.000 0.995 97 R CA -0.874 55.176 56.100 -0.083 0.000 1.032 97 R CB 0.481 30.779 30.300 -0.003 0.000 1.126 97 R HN 0.424 nan 8.270 nan 0.000 0.505 98 H N 0.001 119.098 119.070 0.044 0.000 2.615 98 H HA 0.210 4.758 4.556 -0.012 0.000 0.363 98 H C -0.193 175.212 175.328 0.129 0.000 1.148 98 H CA -0.092 56.009 56.048 0.089 0.000 1.401 98 H CB 1.267 31.122 29.762 0.156 0.000 1.461 98 H HN 0.048 nan 8.280 nan 0.000 0.588 99 V N 3.375 123.446 119.914 0.262 0.000 2.448 99 V HA 0.101 4.214 4.120 -0.012 0.000 0.295 99 V C 0.055 176.350 176.094 0.335 0.000 1.025 99 V CA -0.700 61.728 62.300 0.212 0.000 0.859 99 V CB 1.851 33.728 31.823 0.090 0.000 0.988 99 V HN 0.423 nan 8.190 nan 0.000 0.431 100 V N 4.323 124.413 119.914 0.293 0.000 2.294 100 V HA 0.322 4.435 4.120 -0.012 0.000 0.272 100 V C 0.418 176.574 176.094 0.104 0.000 1.027 100 V CA -0.004 62.466 62.300 0.283 0.000 0.823 100 V CB 1.491 33.436 31.823 0.202 0.000 1.030 100 V HN 0.870 nan 8.190 nan 0.000 0.457 101 S N 4.260 120.009 115.700 0.082 0.000 2.499 101 S HA 0.379 4.842 4.470 -0.012 0.000 0.279 101 S C 0.113 174.661 174.600 -0.086 0.000 1.219 101 S CA -0.561 57.587 58.200 -0.085 0.000 1.062 101 S CB 0.813 63.977 63.200 -0.060 0.000 0.978 101 S HN 0.723 nan 8.310 nan 0.000 0.489 102 E N 1.974 122.030 120.200 -0.239 0.000 2.397 102 E HA 0.191 4.534 4.350 -0.012 0.000 0.254 102 E C -0.169 176.503 176.600 0.121 0.000 1.231 102 E CA -0.279 56.116 56.400 -0.009 0.000 0.954 102 E CB 0.503 30.253 29.700 0.083 0.000 1.024 102 E HN 0.622 nan 8.360 nan 0.000 0.481 103 K N 0.728 121.230 120.400 0.171 0.000 2.098 103 K HA 0.456 4.769 4.320 -0.012 0.000 0.258 103 K C -2.553 174.180 176.600 0.221 0.000 0.973 103 K CA -2.052 54.332 56.287 0.162 0.000 0.898 103 K CB -0.084 32.433 32.500 0.028 0.000 1.057 103 K HN 0.061 nan 8.250 nan 0.000 0.447 104 P HA 0.104 nan 4.420 nan 0.000 0.276 104 P C 0.698 178.133 177.300 0.224 0.000 1.244 104 P CA -0.643 62.541 63.100 0.140 0.000 0.801 104 P CB 0.818 32.584 31.700 0.110 0.000 1.006 105 M N 0.143 119.847 119.600 0.173 0.000 2.267 105 M HA 0.077 4.550 4.480 -0.012 0.000 0.263 105 M C 0.308 176.697 176.300 0.148 0.000 1.063 105 M CA 1.592 57.001 55.300 0.180 0.000 1.090 105 M CB -0.286 32.358 32.600 0.074 0.000 1.392 105 M HN 0.301 nan 8.290 nan 0.000 0.422 106 A N -0.009 122.865 122.820 0.089 0.000 2.610 106 A HA 0.527 4.840 4.320 -0.012 0.000 0.291 106 A C 0.349 177.981 177.584 0.080 0.000 1.086 106 A CA -0.086 51.973 52.037 0.038 0.000 0.677 106 A CB 0.673 19.657 19.000 -0.027 0.000 1.278 106 A HN 0.370 nan 8.150 nan 0.000 0.414 107 T N -1.982 112.631 114.554 0.098 0.000 3.054 107 T HA 0.369 4.712 4.350 -0.012 0.000 0.255 107 T C 0.503 175.298 174.700 0.158 0.000 1.035 107 T CA 0.207 62.403 62.100 0.159 0.000 0.941 107 T CB -0.149 68.831 68.868 0.188 0.000 1.026 107 T HN 0.575 nan 8.240 nan 0.000 0.533 108 R N -0.154 120.416 120.500 0.117 0.000 2.628 108 R HA 0.326 4.659 4.340 -0.012 0.000 0.288 108 R C 0.270 176.659 176.300 0.147 0.000 0.980 108 R CA -0.941 55.239 56.100 0.133 0.000 0.891 108 R CB 1.357 31.724 30.300 0.110 0.000 1.188 108 R HN 0.287 nan 8.270 nan 0.000 0.450 109 W N 3.956 125.251 121.300 -0.009 0.000 2.321 109 W HA -0.224 4.429 4.660 -0.012 0.000 0.306 109 W C 0.687 177.186 176.519 -0.033 0.000 1.217 109 W CA 1.731 59.060 57.345 -0.027 0.000 1.257 109 W CB 0.405 29.846 29.460 -0.031 0.000 1.145 109 W HN 0.634 nan 8.180 nan 0.000 0.509 110 E N 0.304 120.464 120.200 -0.068 0.000 2.152 110 E HA -0.166 4.176 4.350 -0.012 0.000 0.192 110 E C 1.452 177.908 176.600 -0.240 0.000 0.983 110 E CA 1.231 57.508 56.400 -0.204 0.000 0.818 110 E CB -0.895 28.791 29.700 -0.023 0.000 0.758 110 E HN 0.311 nan 8.360 nan 0.000 0.467 111 D N 1.105 121.398 120.400 -0.178 0.000 2.117 111 D HA -0.091 4.541 4.640 -0.012 0.000 0.197 111 D C 2.071 178.148 176.300 -0.372 0.000 0.987 111 D CA 1.570 55.369 54.000 -0.335 0.000 0.829 111 D CB -0.723 39.887 40.800 -0.317 0.000 0.961 111 D HN 0.335 nan 8.370 nan 0.000 0.460 112 G N 0.928 109.553 108.800 -0.292 0.000 2.446 112 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.217 112 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.217 112 G C 1.620 176.289 174.900 -0.385 0.000 1.168 112 G CA 0.799 45.720 45.100 -0.298 0.000 0.771 112 G HN 0.255 nan 8.290 nan 0.000 0.551 113 K N -0.189 119.877 120.400 -0.557 0.000 2.057 113 K HA -0.030 4.283 4.320 -0.012 0.000 0.206 113 K C 2.592 179.006 176.600 -0.310 0.000 1.050 113 K CA 0.850 56.839 56.287 -0.496 0.000 0.935 113 K CB -0.162 31.970 32.500 -0.614 0.000 0.715 113 K HN 0.184 nan 8.250 nan 0.000 0.439 114 R N 1.770 122.095 120.500 -0.291 0.000 2.081 114 R HA -0.147 4.186 4.340 -0.012 0.000 0.235 114 R C 2.444 178.619 176.300 -0.208 0.000 1.131 114 R CA 1.819 57.791 56.100 -0.214 0.000 0.960 114 R CB -0.243 29.951 30.300 -0.177 0.000 0.856 114 R HN 0.274 nan 8.270 nan 0.000 0.436 115 M N -0.527 118.915 119.600 -0.264 0.000 2.108 115 M HA -0.101 4.372 4.480 -0.012 0.000 0.261 115 M C 1.879 178.089 176.300 -0.149 0.000 1.066 115 M CA 1.767 56.943 55.300 -0.207 0.000 1.107 115 M CB -0.604 31.863 32.600 -0.221 0.000 1.356 115 M HN -0.061 nan 8.290 nan 0.000 0.406 116 V N 1.382 121.200 119.914 -0.160 0.000 2.343 116 V HA -0.250 3.862 4.120 -0.012 0.000 0.247 116 V C 2.763 178.790 176.094 -0.111 0.000 1.051 116 V CA 2.330 64.552 62.300 -0.129 0.000 1.036 116 V CB -1.019 30.720 31.823 -0.139 0.000 0.654 116 V HN 0.579 nan 8.190 nan 0.000 0.451 117 K N 0.323 120.652 120.400 -0.119 0.000 2.026 117 K HA -0.194 4.119 4.320 -0.012 0.000 0.208 117 K C 2.202 178.758 176.600 -0.073 0.000 1.048 117 K CA 1.717 57.949 56.287 -0.091 0.000 0.929 117 K CB -0.321 32.124 32.500 -0.092 0.000 0.713 117 K HN 0.421 nan 8.250 nan 0.000 0.439 118 A N 0.761 123.536 122.820 -0.075 0.000 1.930 118 A HA -0.152 4.161 4.320 -0.012 0.000 0.217 118 A C 2.384 179.933 177.584 -0.058 0.000 1.175 118 A CA 1.573 53.577 52.037 -0.055 0.000 0.627 118 A CB -0.887 18.085 19.000 -0.047 0.000 0.815 118 A HN 0.574 nan 8.150 nan 0.000 0.443 119 C N -0.528 118.730 119.300 -0.070 0.000 2.432 119 C HA -0.044 4.409 4.460 -0.012 0.000 0.282 119 C C 2.209 177.156 174.990 -0.071 0.000 1.388 119 C CA 0.942 59.917 59.018 -0.072 0.000 1.777 119 C CB -1.141 26.552 27.740 -0.078 0.000 1.882 119 C HN 0.571 nan 8.230 nan 0.000 0.520 120 D N 0.683 121.044 120.400 -0.066 0.000 2.144 120 D HA -0.062 4.571 4.640 -0.012 0.000 0.207 120 D C 2.149 178.420 176.300 -0.049 0.000 0.970 120 D CA 1.002 54.967 54.000 -0.058 0.000 0.853 120 D CB -0.328 40.438 40.800 -0.056 0.000 1.007 120 D HN 0.529 nan 8.370 nan 0.000 0.469 121 E N 0.433 120.605 120.200 -0.045 0.000 2.153 121 E HA -0.094 4.249 4.350 -0.012 0.000 0.194 121 E C 1.750 178.326 176.600 -0.041 0.000 0.988 121 E CA 0.944 57.322 56.400 -0.038 0.000 0.811 121 E CB 0.015 29.696 29.700 -0.032 0.000 0.746 121 E HN 0.155 nan 8.360 nan 0.000 0.466 122 A N 0.480 123.270 122.820 -0.051 0.000 2.169 122 A HA 0.227 4.540 4.320 -0.012 0.000 0.212 122 A C 1.708 179.248 177.584 -0.074 0.000 1.153 122 A CA 0.690 52.691 52.037 -0.060 0.000 0.756 122 A CB -0.309 18.651 19.000 -0.067 0.000 0.813 122 A HN 0.297 nan 8.150 nan 0.000 0.471 123 G N -0.906 107.853 108.800 -0.068 0.000 2.246 123 G HA2 -0.135 3.818 3.960 -0.012 0.000 0.273 123 G HA3 -0.135 3.818 3.960 -0.012 0.000 0.273 123 G C -0.055 174.786 174.900 -0.099 0.000 1.055 123 G CA 0.387 45.448 45.100 -0.065 0.000 0.851 123 G HN 0.826 nan 8.290 nan 0.000 0.500 124 V N -0.357 119.481 119.914 -0.125 0.000 2.715 124 V HA 0.685 4.798 4.120 -0.012 0.000 0.310 124 V C 0.837 176.901 176.094 -0.049 0.000 1.054 124 V CA -1.345 60.829 62.300 -0.211 0.000 0.928 124 V CB 1.859 33.518 31.823 -0.273 0.000 1.007 124 V HN 0.397 nan 8.190 nan 0.000 0.437 125 R N 2.164 122.793 120.500 0.215 0.000 2.694 125 R HA 0.456 4.789 4.340 -0.012 0.000 0.268 125 R C -0.803 175.396 176.300 -0.169 0.000 1.061 125 R CA -0.267 55.824 56.100 -0.015 0.000 1.133 125 R CB 0.253 30.544 30.300 -0.014 0.000 1.020 125 R HN 0.476 nan 8.270 nan 0.000 0.475 126 L N 3.838 124.808 121.223 -0.421 0.000 2.446 126 L HA 0.506 4.838 4.340 -0.012 0.000 0.268 126 L C -1.696 174.945 176.870 -0.381 0.000 0.975 126 L CA -0.184 54.491 54.840 -0.275 0.000 0.848 126 L CB 0.812 42.789 42.059 -0.138 0.000 1.225 126 L HN 0.474 nan 8.230 nan 0.000 0.410 127 F N 4.093 124.080 119.950 0.061 0.000 2.492 127 F HA 0.783 5.302 4.527 -0.012 0.000 0.327 127 F C 0.039 175.889 175.800 0.084 0.000 1.079 127 F CA -1.017 57.034 58.000 0.085 0.000 0.967 127 F CB 2.101 41.165 39.000 0.106 0.000 1.169 127 F HN 0.110 nan 8.300 nan 0.000 0.472 128 V N 2.516 122.589 119.914 0.265 0.000 2.604 128 V HA 0.329 4.442 4.120 -0.012 0.000 0.305 128 V C -0.501 175.614 176.094 0.034 0.000 1.043 128 V CA -1.069 61.305 62.300 0.124 0.000 0.888 128 V CB 1.966 33.829 31.823 0.066 0.000 0.995 128 V HN 0.508 nan 8.190 nan 0.000 0.429 129 V N 5.466 125.309 119.914 -0.118 0.000 2.390 129 V HA 0.218 4.331 4.120 -0.012 0.000 0.260 129 V C 0.428 176.242 176.094 -0.467 0.000 1.043 129 V CA -0.072 61.905 62.300 -0.539 0.000 1.047 129 V CB 0.035 31.678 31.823 -0.299 0.000 1.066 129 V HN 0.663 nan 8.190 nan 0.000 0.481 130 K N 5.276 125.317 120.400 -0.599 0.000 2.606 130 K HA 0.212 4.525 4.320 -0.012 0.000 0.196 130 K C 1.204 177.562 176.600 -0.403 0.000 1.048 130 K CA -0.280 55.813 56.287 -0.323 0.000 1.017 130 K CB 1.320 33.691 32.500 -0.214 0.000 1.413 130 K HN 0.750 nan 8.250 nan 0.000 0.568 131 Q N 0.012 119.532 119.800 -0.465 0.000 2.435 131 Q HA -0.041 4.292 4.340 -0.012 0.000 0.207 131 Q C -0.136 175.678 176.000 -0.310 0.000 0.956 131 Q CA 1.130 56.667 55.803 -0.443 0.000 0.917 131 Q CB 0.213 28.601 28.738 -0.584 0.000 0.997 131 Q HN 0.113 nan 8.270 nan 0.000 0.497 132 N N 0.852 119.342 118.700 -0.349 0.000 2.353 132 N HA 0.083 4.816 4.740 -0.012 0.000 0.185 132 N C 1.265 176.627 175.510 -0.247 0.000 1.098 132 N CA 0.051 52.928 53.050 -0.289 0.000 0.872 132 N CB 0.020 38.300 38.487 -0.345 0.000 0.970 132 N HN 0.269 nan 8.380 nan 0.000 0.467 133 R N 0.678 120.940 120.500 -0.397 0.000 2.127 133 R HA -0.061 4.271 4.340 -0.012 0.000 0.238 133 R C 1.713 177.939 176.300 -0.123 0.000 1.134 133 R CA 1.460 57.164 56.100 -0.661 0.000 0.975 133 R CB -0.367 29.342 30.300 -0.985 0.000 0.865 133 R HN 0.257 nan 8.270 nan 0.000 0.447 134 R N 1.691 122.149 120.500 -0.069 0.000 2.480 134 R HA 0.086 4.419 4.340 -0.012 0.000 0.277 134 R C 0.113 176.436 176.300 0.038 0.000 1.008 134 R CA -0.126 55.996 56.100 0.037 0.000 1.090 134 R CB -0.974 29.346 30.300 0.034 0.000 1.234 134 R HN 0.187 nan 8.270 nan 0.000 0.549 135 N N 0.277 118.993 118.700 0.026 0.000 2.415 135 N HA 0.257 4.990 4.740 -0.012 0.000 0.248 135 N C 1.296 176.849 175.510 0.071 0.000 1.271 135 N CA 0.480 53.550 53.050 0.033 0.000 0.913 135 N CB 1.507 40.004 38.487 0.017 0.000 1.129 135 N HN 0.284 nan 8.380 nan 0.000 0.444 136 A N 1.163 124.014 122.820 0.051 0.000 1.898 136 A HA -0.081 4.232 4.320 -0.012 0.000 0.214 136 A C 2.068 179.684 177.584 0.054 0.000 1.183 136 A CA 1.382 53.447 52.037 0.046 0.000 0.622 136 A CB -0.815 18.195 19.000 0.017 0.000 0.824 136 A HN 0.674 nan 8.150 nan 0.000 0.444 137 T N 0.969 115.558 114.554 0.058 0.000 2.486 137 T HA -0.224 4.119 4.350 -0.012 0.000 0.257 137 T C 1.784 176.567 174.700 0.139 0.000 1.175 137 T CA 2.016 64.167 62.100 0.085 0.000 1.207 137 T CB -0.708 68.220 68.868 0.099 0.000 0.864 137 T HN 0.381 nan 8.240 nan 0.000 0.405 138 L N 1.061 122.380 121.223 0.161 0.000 2.151 138 L HA -0.223 4.109 4.340 -0.012 0.000 0.215 138 L C 2.972 179.975 176.870 0.223 0.000 1.084 138 L CA 1.270 56.245 54.840 0.225 0.000 0.764 138 L CB -0.649 41.596 42.059 0.310 0.000 0.891 138 L HN 0.279 nan 8.230 nan 0.000 0.435 139 Q N -0.112 119.807 119.800 0.198 0.000 2.083 139 Q HA -0.086 4.246 4.340 -0.012 0.000 0.198 139 Q C 2.418 178.492 176.000 0.122 0.000 0.969 139 Q CA 1.355 57.261 55.803 0.172 0.000 0.838 139 Q CB -0.278 28.543 28.738 0.139 0.000 0.900 139 Q HN 0.547 nan 8.270 nan 0.000 0.436 140 L N -0.339 120.955 121.223 0.118 0.000 1.989 140 L HA -0.193 4.139 4.340 -0.012 0.000 0.211 140 L C 2.489 179.549 176.870 0.316 0.000 1.071 140 L CA 1.021 55.952 54.840 0.152 0.000 0.749 140 L CB -0.992 41.076 42.059 0.015 0.000 0.890 140 L HN -0.013 nan 8.230 nan 0.000 0.431 141 V N 0.072 120.190 119.914 0.340 0.000 2.287 141 V HA -0.330 3.783 4.120 -0.012 0.000 0.248 141 V C 2.649 178.824 176.094 0.134 0.000 1.053 141 V CA 2.193 64.684 62.300 0.319 0.000 1.027 141 V CB -0.578 31.381 31.823 0.226 0.000 0.646 141 V HN 0.395 nan 8.190 nan 0.000 0.447 142 K N 0.632 121.026 120.400 -0.009 0.000 2.009 142 K HA -0.210 4.103 4.320 -0.012 0.000 0.210 142 K C 2.122 178.688 176.600 -0.057 0.000 1.049 142 K CA 1.784 57.969 56.287 -0.170 0.000 0.929 142 K CB -0.347 31.980 32.500 -0.288 0.000 0.714 142 K HN 0.393 nan 8.250 nan 0.000 0.440 143 K N -0.237 120.173 120.400 0.018 0.000 2.032 143 K HA -0.141 4.172 4.320 -0.012 0.000 0.209 143 K C 2.177 178.788 176.600 0.018 0.000 1.048 143 K CA 1.350 57.651 56.287 0.023 0.000 0.927 143 K CB -0.364 32.160 32.500 0.040 0.000 0.712 143 K HN 0.273 nan 8.250 nan 0.000 0.441 144 A N 1.588 124.447 122.820 0.065 0.000 1.903 144 A HA -0.220 4.092 4.320 -0.012 0.000 0.219 144 A C 2.157 179.775 177.584 0.057 0.000 1.191 144 A CA 1.675 53.703 52.037 -0.015 0.000 0.638 144 A CB -0.709 18.281 19.000 -0.016 0.000 0.823 144 A HN 0.215 nan 8.150 nan 0.000 0.451 145 I N 0.101 120.753 120.570 0.137 0.000 2.163 145 I HA -0.262 3.901 4.170 -0.012 0.000 0.240 145 I C 2.633 178.753 176.117 0.005 0.000 1.081 145 I CA 1.719 63.082 61.300 0.105 0.000 1.353 145 I CB -0.536 37.440 38.000 -0.040 0.000 1.054 145 I HN 0.622 nan 8.210 nan 0.000 0.407 146 E N 1.005 121.186 120.200 -0.032 0.000 2.268 146 E HA -0.265 4.078 4.350 -0.012 0.000 0.195 146 E C 1.901 178.486 176.600 -0.025 0.000 0.995 146 E CA 0.899 57.279 56.400 -0.033 0.000 0.836 146 E CB -0.380 29.299 29.700 -0.035 0.000 0.763 146 E HN 0.603 nan 8.360 nan 0.000 0.491 147 Q N 0.266 120.049 119.800 -0.028 0.000 2.291 147 Q HA -0.007 4.326 4.340 -0.012 0.000 0.205 147 Q C 0.995 176.967 176.000 -0.046 0.000 0.970 147 Q CA 0.876 56.652 55.803 -0.044 0.000 0.876 147 Q CB 0.181 28.875 28.738 -0.073 0.000 0.935 147 Q HN 0.615 nan 8.270 nan 0.000 0.455 148 G N 0.523 109.306 108.800 -0.028 0.000 2.134 148 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.209 148 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.209 148 G C 0.548 175.437 174.900 -0.017 0.000 0.993 148 G CA 0.174 45.262 45.100 -0.020 0.000 0.669 148 G HN 0.250 nan 8.290 nan 0.000 0.519 149 R N -0.924 119.551 120.500 -0.041 0.000 2.148 149 R HA 0.132 4.465 4.340 -0.012 0.000 0.227 149 R C 1.798 178.102 176.300 0.008 0.000 1.103 149 R CA 1.316 57.346 56.100 -0.116 0.000 0.983 149 R CB -0.214 29.773 30.300 -0.520 0.000 0.874 149 R HN 0.451 nan 8.270 nan 0.000 0.451 150 F N 0.236 120.202 119.950 0.027 0.000 2.743 150 F HA 0.174 4.694 4.527 -0.012 0.000 0.297 150 F C 1.886 177.577 175.800 -0.182 0.000 1.131 150 F CA 0.638 58.581 58.000 -0.094 0.000 1.426 150 F CB -0.067 38.810 39.000 -0.205 0.000 1.116 150 F HN 0.167 nan 8.300 nan 0.000 0.583 151 G N 0.724 109.533 108.800 0.015 0.000 2.574 151 G HA2 -0.401 3.552 3.960 -0.012 0.000 0.286 151 G HA3 -0.401 3.552 3.960 -0.012 0.000 0.286 151 G C -0.002 174.784 174.900 -0.191 0.000 1.212 151 G CA 0.036 45.088 45.100 -0.079 0.000 0.979 151 G HN 0.395 nan 8.290 nan 0.000 0.557 152 R N 0.407 120.729 120.500 -0.296 0.000 2.401 152 R HA 0.534 4.867 4.340 -0.012 0.000 0.299 152 R C 0.530 176.362 176.300 -0.781 0.000 1.064 152 R CA -0.049 55.787 56.100 -0.441 0.000 1.000 152 R CB -0.141 29.987 30.300 -0.286 0.000 0.973 152 R HN 0.457 nan 8.270 nan 0.000 0.438 153 I N 5.290 125.455 120.570 -0.675 0.000 2.499 153 I HA 0.133 4.296 4.170 -0.012 0.000 0.296 153 I C -0.029 175.825 176.117 -0.437 0.000 0.992 153 I CA -0.257 60.647 61.300 -0.659 0.000 1.297 153 I CB 1.011 38.595 38.000 -0.694 0.000 1.410 153 I HN 0.761 nan 8.210 nan 0.000 0.507 154 Y N 3.293 123.491 120.300 -0.170 0.000 2.784 154 Y HA 0.353 4.896 4.550 -0.012 0.000 0.267 154 Y C 0.227 176.097 175.900 -0.049 0.000 1.117 154 Y CA -0.394 57.662 58.100 -0.074 0.000 1.231 154 Y CB 0.350 38.778 38.460 -0.054 0.000 1.441 154 Y HN 0.466 nan 8.280 nan 0.000 0.469 155 M N 0.189 119.833 119.600 0.074 0.000 2.433 155 M HA 0.716 5.189 4.480 -0.012 0.000 0.290 155 M C -2.280 173.999 176.300 -0.035 0.000 1.173 155 M CA -0.756 54.578 55.300 0.056 0.000 0.905 155 M CB 2.135 34.781 32.600 0.077 0.000 1.692 155 M HN -0.206 nan 8.290 nan 0.000 0.462 156 V N 2.883 122.809 119.914 0.019 0.000 2.733 156 V HA 0.821 4.934 4.120 -0.012 0.000 0.306 156 V C -0.921 175.232 176.094 0.099 0.000 1.084 156 V CA -0.556 61.738 62.300 -0.009 0.000 0.905 156 V CB 2.332 34.089 31.823 -0.110 0.000 1.010 156 V HN 0.947 nan 8.190 nan 0.000 0.424 157 T N 2.195 116.789 114.554 0.066 0.000 2.876 157 T HA 0.805 5.147 4.350 -0.012 0.000 0.289 157 T C -0.831 173.903 174.700 0.057 0.000 1.014 157 T CA -0.778 61.369 62.100 0.078 0.000 0.986 157 T CB 2.168 71.070 68.868 0.056 0.000 1.021 157 T HN 0.368 nan 8.240 nan 0.000 0.458 158 V N 2.865 122.804 119.914 0.042 0.000 2.577 158 V HA 0.546 4.659 4.120 -0.012 0.000 0.303 158 V C -1.051 174.945 176.094 -0.164 0.000 1.042 158 V CA -0.948 61.351 62.300 -0.002 0.000 0.872 158 V CB 1.969 33.844 31.823 0.087 0.000 0.998 158 V HN 0.839 nan 8.190 nan 0.000 0.423 159 N N 2.925 121.423 118.700 -0.336 0.000 2.342 159 N HA 0.655 5.388 4.740 -0.012 0.000 0.293 159 N C -1.020 173.945 175.510 -0.908 0.000 1.026 159 N CA -0.381 52.201 53.050 -0.780 0.000 0.857 159 N CB 2.458 40.333 38.487 -1.020 0.000 1.256 159 N HN 0.367 nan 8.380 nan 0.000 0.484 160 V N 3.104 122.390 119.914 -1.047 0.000 2.385 160 V HA 0.390 4.503 4.120 -0.012 0.000 0.277 160 V C -1.167 174.502 176.094 -0.708 0.000 1.012 160 V CA -0.560 61.061 62.300 -1.131 0.000 0.832 160 V CB -0.021 30.977 31.823 -1.375 0.000 1.028 160 V HN 0.429 nan 8.190 nan 0.000 0.436 161 F N 3.806 123.552 119.950 -0.340 0.000 2.311 161 F HA 0.662 5.185 4.527 -0.007 0.000 0.371 161 F C -0.314 175.595 175.800 0.181 0.000 1.083 161 F CA -1.257 56.698 58.000 -0.076 0.000 1.113 161 F CB 0.929 39.926 39.000 -0.006 0.000 1.349 161 F HN 0.369 nan 8.300 nan 0.000 0.470 162 W N 0.631 121.974 121.300 0.071 0.000 3.021 162 W HA 0.701 5.353 4.660 -0.014 0.000 0.337 162 W C -0.605 175.896 176.519 -0.031 0.000 1.171 162 W CA -1.270 56.068 57.345 -0.012 0.000 1.060 162 W CB 1.378 30.795 29.460 -0.071 0.000 1.472 162 W HN 0.014 nan 8.180 nan 0.000 0.594 163 T N 2.700 117.327 114.554 0.121 0.000 2.886 163 T HA 0.683 5.026 4.350 -0.012 0.000 0.292 163 T C -0.830 173.807 174.700 -0.105 0.000 1.012 163 T CA -0.920 61.182 62.100 0.003 0.000 0.982 163 T CB 2.128 70.966 68.868 -0.049 0.000 1.018 163 T HN 0.072 nan 8.240 nan 0.000 0.451 164 R N 2.648 123.099 120.500 -0.082 0.000 2.605 164 R HA 0.361 4.694 4.340 -0.012 0.000 0.291 164 R C -3.085 173.243 176.300 0.046 0.000 1.226 164 R CA -1.805 54.174 56.100 -0.201 0.000 0.981 164 R CB 1.593 31.683 30.300 -0.350 0.000 1.215 164 R HN 0.439 nan 8.270 nan 0.000 0.428 165 P HA 0.045 nan 4.420 nan 0.000 0.272 165 P C 0.573 178.011 177.300 0.229 0.000 1.240 165 P CA -0.318 62.848 63.100 0.110 0.000 0.791 165 P CB 1.034 32.770 31.700 0.060 0.000 0.978 166 Q N 1.112 121.024 119.800 0.186 0.000 2.173 166 Q HA -0.236 4.096 4.340 -0.012 0.000 0.208 166 Q C 1.770 177.898 176.000 0.214 0.000 0.989 166 Q CA 2.059 57.986 55.803 0.206 0.000 0.872 166 Q CB -0.613 28.183 28.738 0.096 0.000 0.909 166 Q HN 0.459 nan 8.270 nan 0.000 0.420 167 E N -1.167 119.113 120.200 0.134 0.000 2.153 167 E HA -0.219 4.124 4.350 -0.012 0.000 0.194 167 E C 1.930 178.562 176.600 0.054 0.000 0.988 167 E CA 1.189 57.635 56.400 0.078 0.000 0.811 167 E CB -0.931 28.799 29.700 0.049 0.000 0.746 167 E HN 0.635 nan 8.360 nan 0.000 0.466 168 Y N 1.082 121.335 120.300 -0.080 0.000 2.224 168 Y HA -0.254 4.289 4.550 -0.012 0.000 0.289 168 Y C 1.562 177.271 175.900 -0.319 0.000 1.146 168 Y CA 1.522 59.483 58.100 -0.232 0.000 1.182 168 Y CB -0.301 37.948 38.460 -0.353 0.000 0.983 168 Y HN -0.093 nan 8.280 nan 0.000 0.524 169 Y N -0.357 119.904 120.300 -0.065 0.000 2.523 169 Y HA -0.013 4.530 4.550 -0.012 0.000 0.279 169 Y C 1.614 177.392 175.900 -0.204 0.000 1.139 169 Y CA 0.688 58.666 58.100 -0.202 0.000 1.296 169 Y CB -0.049 38.374 38.460 -0.061 0.000 1.045 169 Y HN 0.137 nan 8.280 nan 0.000 0.538 170 D N -0.350 120.048 120.400 -0.003 0.000 2.349 170 D HA 0.085 4.717 4.640 -0.012 0.000 0.215 170 D C 1.942 178.206 176.300 -0.060 0.000 1.016 170 D CA 0.521 54.513 54.000 -0.013 0.000 0.870 170 D CB 0.064 40.876 40.800 0.020 0.000 0.917 170 D HN 0.271 nan 8.370 nan 0.000 0.524 171 A N 0.309 123.051 122.820 -0.129 0.000 2.248 171 A HA 0.378 4.690 4.320 -0.012 0.000 0.210 171 A C 0.851 178.378 177.584 -0.096 0.000 1.174 171 A CA 0.997 52.959 52.037 -0.125 0.000 0.750 171 A CB -0.015 18.873 19.000 -0.186 0.000 0.780 171 A HN 0.181 nan 8.150 nan 0.000 0.478 172 A N -2.286 120.468 122.820 -0.111 0.000 2.594 172 A HA 0.520 4.833 4.320 -0.012 0.000 0.301 172 A C 0.465 178.019 177.584 -0.050 0.000 1.022 172 A CA -0.374 51.649 52.037 -0.024 0.000 0.738 172 A CB 0.117 19.176 19.000 0.099 0.000 1.263 172 A HN 0.156 nan 8.150 nan 0.000 0.409 173 R N 1.110 121.646 120.500 0.060 0.000 2.117 173 R HA -0.178 4.155 4.340 -0.012 0.000 0.243 173 R C 1.948 178.321 176.300 0.122 0.000 1.143 173 R CA 2.689 58.836 56.100 0.078 0.000 0.968 173 R CB -0.200 30.161 30.300 0.101 0.000 0.863 173 R HN 0.935 nan 8.270 nan 0.000 0.444 174 W N 2.182 123.502 121.300 0.034 0.000 2.392 174 W HA -0.061 4.593 4.660 -0.010 0.000 0.279 174 W C -0.240 176.386 176.519 0.179 0.000 1.225 174 W CA 0.071 57.488 57.345 0.119 0.000 1.233 174 W CB -0.504 28.953 29.460 -0.005 0.000 1.122 174 W HN -0.103 nan 8.180 nan 0.000 0.561 175 R N 0.953 121.040 120.500 -0.688 0.000 2.570 175 R HA 0.237 4.570 4.340 -0.012 0.000 0.277 175 R C 1.432 177.660 176.300 -0.121 0.000 1.039 175 R CA 1.050 56.755 56.100 -0.657 0.000 1.065 175 R CB -0.031 29.814 30.300 -0.759 0.000 0.964 175 R HN 0.287 nan 8.270 nan 0.000 0.428 176 G N 1.697 110.493 108.800 -0.006 0.000 2.168 176 G HA2 -0.321 3.632 3.960 -0.012 0.000 0.263 176 G HA3 -0.321 3.632 3.960 -0.012 0.000 0.263 176 G C -0.100 174.691 174.900 -0.182 0.000 0.977 176 G CA 0.257 45.324 45.100 -0.054 0.000 0.659 176 G HN 0.509 nan 8.290 nan 0.000 0.533 177 K N -0.994 119.381 120.400 -0.042 0.000 2.087 177 K HA 0.408 4.721 4.320 -0.012 0.000 0.255 177 K C 0.883 177.436 176.600 -0.077 0.000 0.988 177 K CA -0.688 55.544 56.287 -0.091 0.000 0.915 177 K CB 0.941 33.506 32.500 0.109 0.000 1.043 177 K HN 0.185 nan 8.250 nan 0.000 0.457 178 W N 0.969 122.245 121.300 -0.039 0.000 2.381 178 W HA -0.127 4.525 4.660 -0.013 0.000 0.301 178 W C 2.082 178.531 176.519 -0.117 0.000 1.205 178 W CA 0.721 58.029 57.345 -0.062 0.000 1.285 178 W CB -0.010 29.393 29.460 -0.095 0.000 1.133 178 W HN 0.764 nan 8.180 nan 0.000 0.521 179 E N -0.793 119.327 120.200 -0.134 0.000 2.150 179 E HA -0.187 4.156 4.350 -0.012 0.000 0.193 179 E C 1.400 177.733 176.600 -0.445 0.000 0.985 179 E CA 1.501 57.580 56.400 -0.536 0.000 0.814 179 E CB -0.273 28.706 29.700 -1.201 0.000 0.752 179 E HN 0.444 nan 8.360 nan 0.000 0.466 180 W N -1.241 120.212 121.300 0.254 0.000 2.904 180 W HA 0.224 4.877 4.660 -0.012 0.000 0.265 180 W C 1.710 178.465 176.519 0.394 0.000 1.138 180 W CA -0.356 57.159 57.345 0.283 0.000 1.455 180 W CB 0.578 30.253 29.460 0.358 0.000 0.924 180 W HN 0.006 nan 8.180 nan 0.000 0.619 181 D N -1.400 119.323 120.400 0.539 0.000 2.932 181 D HA 0.241 4.874 4.640 -0.012 0.000 0.294 181 D C 1.258 177.759 176.300 0.335 0.000 1.119 181 D CA 2.020 56.303 54.000 0.471 0.000 0.980 181 D CB 0.153 41.115 40.800 0.271 0.000 1.361 181 D HN -0.030 nan 8.370 nan 0.000 0.466 182 G N -0.288 108.670 108.800 0.263 0.000 2.860 182 G HA2 0.157 4.110 3.960 -0.012 0.000 0.553 182 G HA3 0.157 4.110 3.960 -0.012 0.000 0.553 182 G C 0.527 175.550 174.900 0.205 0.000 1.439 182 G CA -0.159 45.114 45.100 0.288 0.000 0.879 182 G HN 0.596 nan 8.290 nan 0.000 0.545 183 G N -1.308 107.633 108.800 0.236 0.000 2.773 183 G HA2 0.712 4.664 3.960 -0.012 0.000 0.186 183 G HA3 0.712 4.664 3.960 -0.012 0.000 0.186 183 G C 1.632 176.708 174.900 0.293 0.000 1.411 183 G CA 1.235 46.451 45.100 0.194 0.000 1.054 183 G HN 2.012 nan 8.290 nan 0.000 0.579 184 A N -1.182 121.780 122.820 0.237 0.000 2.019 184 A HA 0.108 4.420 4.320 -0.012 0.000 0.219 184 A C 2.073 179.673 177.584 0.025 0.000 1.164 184 A CA 1.421 53.526 52.037 0.113 0.000 0.644 184 A CB -0.486 18.521 19.000 0.011 0.000 0.805 184 A HN 0.400 nan 8.150 nan 0.000 0.449 185 F N -1.224 118.835 119.950 0.183 0.000 2.094 185 F HA 0.006 4.525 4.527 -0.013 0.000 0.291 185 F C 2.494 178.336 175.800 0.071 0.000 1.109 185 F CA 1.716 59.773 58.000 0.096 0.000 1.221 185 F CB -0.433 38.602 39.000 0.057 0.000 1.014 185 F HN 0.185 nan 8.300 nan 0.000 0.473 186 M N -0.179 119.630 119.600 0.349 0.000 2.279 186 M HA -0.193 4.280 4.480 -0.012 0.000 0.264 186 M C 1.815 178.233 176.300 0.197 0.000 1.062 186 M CA 1.534 56.965 55.300 0.219 0.000 1.099 186 M CB -0.131 32.652 32.600 0.304 0.000 1.394 186 M HN 0.146 nan 8.290 nan 0.000 0.426 187 N N -0.550 118.284 118.700 0.224 0.000 2.518 187 N HA -0.045 4.687 4.740 -0.012 0.000 0.230 187 N C 1.449 177.062 175.510 0.170 0.000 1.022 187 N CA 1.123 54.298 53.050 0.209 0.000 1.172 187 N CB -0.376 38.264 38.487 0.255 0.000 1.498 187 N HN 0.225 nan 8.380 nan 0.000 0.602 188 Q N 0.529 120.442 119.800 0.188 0.000 2.096 188 Q HA 0.099 4.432 4.340 -0.012 0.000 0.204 188 Q C 1.224 177.304 176.000 0.132 0.000 0.982 188 Q CA 2.132 58.071 55.803 0.227 0.000 0.850 188 Q CB -0.254 28.617 28.738 0.222 0.000 0.901 188 Q HN 0.522 nan 8.270 nan 0.000 0.422 189 A N -0.163 122.642 122.820 -0.026 0.000 2.423 189 A HA 0.161 4.474 4.320 -0.012 0.000 0.246 189 A C 1.769 179.408 177.584 0.091 0.000 1.278 189 A CA 0.411 52.375 52.037 -0.121 0.000 0.903 189 A CB -0.275 18.485 19.000 -0.401 0.000 0.997 189 A HN 0.315 nan 8.150 nan 0.000 0.510 190 S N 0.118 115.848 115.700 0.050 0.000 2.400 190 S HA -0.259 4.204 4.470 -0.012 0.000 0.232 190 S C 1.688 176.286 174.600 -0.004 0.000 1.025 190 S CA 1.571 59.772 58.200 0.002 0.000 0.993 190 S CB -0.849 62.315 63.200 -0.061 0.000 0.808 190 S HN 0.686 nan 8.310 nan 0.000 0.478 191 H N -0.171 118.971 119.070 0.120 0.000 2.457 191 H HA 0.033 4.582 4.556 -0.012 0.000 0.294 191 H C 1.563 176.803 175.328 -0.147 0.000 1.064 191 H CA 1.541 57.571 56.048 -0.030 0.000 1.330 191 H CB -0.397 29.311 29.762 -0.091 0.000 1.395 191 H HN 0.649 nan 8.280 nan 0.000 0.541 192 Y N -0.346 120.006 120.300 0.088 0.000 2.314 192 Y HA -0.080 4.464 4.550 -0.010 0.000 0.294 192 Y C 2.685 178.630 175.900 0.075 0.000 1.119 192 Y CA 0.220 58.349 58.100 0.049 0.000 1.179 192 Y CB -0.101 38.316 38.460 -0.072 0.000 1.025 192 Y HN -0.109 nan 8.280 nan 0.000 0.541 193 V N 0.349 120.392 119.914 0.215 0.000 2.343 193 V HA -0.310 3.803 4.120 -0.012 0.000 0.247 193 V C 1.919 178.097 176.094 0.140 0.000 1.051 193 V CA 2.243 64.640 62.300 0.162 0.000 1.036 193 V CB -0.614 31.286 31.823 0.128 0.000 0.654 193 V HN 0.377 nan 8.190 nan 0.000 0.451 194 D N 0.161 120.633 120.400 0.120 0.000 2.190 194 D HA -0.209 4.424 4.640 -0.012 0.000 0.200 194 D C 1.948 178.379 176.300 0.219 0.000 0.992 194 D CA 1.450 55.522 54.000 0.121 0.000 0.854 194 D CB -0.197 40.638 40.800 0.058 0.000 0.936 194 D HN 0.437 nan 8.370 nan 0.000 0.462 195 L N -0.308 121.055 121.223 0.234 0.000 2.131 195 L HA -0.140 4.192 4.340 -0.012 0.000 0.210 195 L C 2.509 179.571 176.870 0.320 0.000 1.092 195 L CA 0.498 55.540 54.840 0.337 0.000 0.759 195 L CB -0.461 41.741 42.059 0.239 0.000 0.903 195 L HN 0.195 nan 8.230 nan 0.000 0.435 196 L N -0.144 121.262 121.223 0.304 0.000 2.012 196 L HA -0.263 4.070 4.340 -0.012 0.000 0.210 196 L C 2.201 179.366 176.870 0.492 0.000 1.073 196 L CA 1.798 56.899 54.840 0.434 0.000 0.748 196 L CB -0.582 41.643 42.059 0.276 0.000 0.891 196 L HN 0.286 nan 8.230 nan 0.000 0.431 197 D N -1.269 119.322 120.400 0.318 0.000 2.213 197 D HA -0.204 4.429 4.640 -0.012 0.000 0.205 197 D C 1.950 178.429 176.300 0.299 0.000 0.961 197 D CA 0.528 54.703 54.000 0.292 0.000 0.853 197 D CB -0.015 40.892 40.800 0.179 0.000 0.967 197 D HN 0.343 nan 8.370 nan 0.000 0.496 198 W N 0.667 122.042 121.300 0.124 0.000 2.488 198 W HA 0.106 4.759 4.660 -0.013 0.000 0.304 198 W C 1.562 178.126 176.519 0.076 0.000 1.175 198 W CA 0.873 58.271 57.345 0.088 0.000 1.365 198 W CB -0.435 29.067 29.460 0.069 0.000 1.131 198 W HN -0.066 nan 8.180 nan 0.000 0.520 199 L N 0.237 121.333 121.223 -0.211 0.000 1.988 199 L HA -0.198 4.134 4.340 -0.012 0.000 0.207 199 L C 2.184 178.909 176.870 -0.242 0.000 1.071 199 L CA 1.551 56.157 54.840 -0.390 0.000 0.744 199 L CB -1.319 40.602 42.059 -0.230 0.000 0.893 199 L HN -0.106 nan 8.230 nan 0.000 0.433 200 V N -1.221 118.621 119.914 -0.120 0.000 2.599 200 V HA 0.271 4.384 4.120 -0.012 0.000 0.245 200 V C 1.002 177.055 176.094 -0.068 0.000 1.046 200 V CA 0.862 62.999 62.300 -0.271 0.000 1.065 200 V CB -0.471 30.903 31.823 -0.748 0.000 0.703 200 V HN 0.658 nan 8.190 nan 0.000 0.464 201 G N 0.093 108.995 108.800 0.170 0.000 2.343 201 G HA2 0.021 3.974 3.960 -0.012 0.000 0.562 201 G HA3 0.021 3.974 3.960 -0.012 0.000 0.562 201 G C -3.390 171.736 174.900 0.376 0.000 1.269 201 G CA -0.711 44.520 45.100 0.219 0.000 1.011 201 G HN 0.096 nan 8.290 nan 0.000 0.498 202 P HA 0.472 nan 4.420 nan 0.000 0.281 202 P C 0.104 177.387 177.300 -0.029 0.000 1.252 202 P CA -0.302 62.852 63.100 0.091 0.000 0.778 202 P CB 1.404 33.133 31.700 0.048 0.000 0.895 203 V N 3.795 123.575 119.914 -0.223 0.000 2.583 203 V HA 0.037 4.150 4.120 -0.012 0.000 0.287 203 V C 1.822 177.740 176.094 -0.294 0.000 1.051 203 V CA 0.263 62.269 62.300 -0.490 0.000 1.010 203 V CB 0.935 32.418 31.823 -0.567 0.000 0.988 203 V HN 0.676 nan 8.190 nan 0.000 0.478 204 E N 2.831 122.868 120.200 -0.271 0.000 2.086 204 E HA 0.007 4.350 4.350 -0.012 0.000 0.190 204 E C 0.674 177.170 176.600 -0.174 0.000 0.975 204 E CA 1.061 57.362 56.400 -0.165 0.000 0.813 204 E CB 0.570 30.207 29.700 -0.105 0.000 0.768 204 E HN 0.852 nan 8.360 nan 0.000 0.457 205 S N -0.907 114.668 115.700 -0.209 0.000 2.611 205 S HA 0.513 4.976 4.470 -0.012 0.000 0.268 205 S C -0.723 173.754 174.600 -0.205 0.000 1.156 205 S CA -0.414 57.677 58.200 -0.181 0.000 0.817 205 S CB 1.667 64.796 63.200 -0.119 0.000 1.122 205 S HN 0.231 nan 8.310 nan 0.000 0.466 206 V N -1.288 118.517 119.914 -0.182 0.000 3.159 206 V HA 0.927 5.040 4.120 -0.012 0.000 0.308 206 V C -1.823 174.197 176.094 -0.123 0.000 1.190 206 V CA -0.894 61.301 62.300 -0.175 0.000 1.037 206 V CB 1.502 33.182 31.823 -0.238 0.000 1.060 206 V HN 1.390 nan 8.190 nan 0.000 0.437 207 Y N 1.139 121.322 120.300 -0.195 0.000 2.433 207 Y HA 0.875 5.417 4.550 -0.013 0.000 0.337 207 Y C -0.339 175.413 175.900 -0.248 0.000 1.026 207 Y CA 0.173 58.138 58.100 -0.225 0.000 1.037 207 Y CB 1.785 40.117 38.460 -0.213 0.000 1.245 207 Y HN 1.331 nan 8.280 nan 0.000 0.443 208 A N 4.175 126.563 122.820 -0.720 0.000 2.469 208 A HA 0.827 5.140 4.320 -0.012 0.000 0.299 208 A C -2.433 174.888 177.584 -0.438 0.000 1.098 208 A CA -0.597 51.209 52.037 -0.385 0.000 0.737 208 A CB 1.181 19.957 19.000 -0.373 0.000 1.312 208 A HN 0.672 nan 8.150 nan 0.000 0.414 209 Y N 0.006 120.328 120.300 0.038 0.000 2.462 209 Y HA 0.671 5.218 4.550 -0.006 0.000 0.346 209 Y C 0.761 176.721 175.900 0.100 0.000 0.976 209 Y CA -0.020 58.121 58.100 0.068 0.000 1.044 209 Y CB 2.693 41.236 38.460 0.138 0.000 1.230 209 Y HN 0.900 nan 8.280 nan 0.000 0.455 210 T N -0.558 114.154 114.554 0.263 0.000 2.841 210 T HA 0.999 5.342 4.350 -0.012 0.000 0.296 210 T C -0.964 173.855 174.700 0.198 0.000 1.166 210 T CA -0.785 61.474 62.100 0.266 0.000 1.007 210 T CB 2.106 71.136 68.868 0.270 0.000 1.253 210 T HN 1.096 nan 8.240 nan 0.000 0.511 211 A N 0.381 123.302 122.820 0.169 0.000 2.586 211 A HA 0.690 5.002 4.320 -0.012 0.000 0.291 211 A C -0.599 177.030 177.584 0.073 0.000 1.062 211 A CA -0.974 51.129 52.037 0.111 0.000 0.666 211 A CB 0.952 20.002 19.000 0.083 0.000 1.281 211 A HN 0.908 nan 8.150 nan 0.000 0.421 212 T N 2.397 116.971 114.554 0.033 0.000 2.747 212 T HA 0.430 4.773 4.350 -0.012 0.000 0.301 212 T C 1.030 175.724 174.700 -0.010 0.000 0.952 212 T CA -0.022 62.067 62.100 -0.018 0.000 0.983 212 T CB -0.072 68.754 68.868 -0.069 0.000 0.930 212 T HN 0.453 nan 8.240 nan 0.000 0.494 213 L N 1.448 122.670 121.223 -0.003 0.000 2.357 213 L HA 0.293 4.626 4.340 -0.012 0.000 0.211 213 L C 2.253 179.118 176.870 -0.009 0.000 1.075 213 L CA 0.415 55.255 54.840 0.001 0.000 0.830 213 L CB -0.142 41.924 42.059 0.013 0.000 0.996 213 L HN 0.701 nan 8.230 nan 0.000 0.467 214 A N -1.512 121.298 122.820 -0.017 0.000 1.917 214 A HA 0.250 4.563 4.320 -0.012 0.000 0.200 214 A C 0.762 178.325 177.584 -0.035 0.000 1.671 214 A CA -0.321 51.708 52.037 -0.013 0.000 1.034 214 A CB 0.342 19.347 19.000 0.009 0.000 1.057 214 A HN -0.015 nan 8.150 nan 0.000 0.507 215 R N 0.769 121.228 120.500 -0.069 0.000 2.734 215 R HA 0.170 4.503 4.340 -0.012 0.000 0.266 215 R C -0.206 175.996 176.300 -0.164 0.000 1.044 215 R CA -0.107 55.913 56.100 -0.132 0.000 1.128 215 R CB 0.033 30.156 30.300 -0.294 0.000 1.010 215 R HN 0.318 nan 8.270 nan 0.000 0.461 216 R N 3.234 123.642 120.500 -0.153 0.000 2.825 216 R HA 0.270 4.603 4.340 -0.012 0.000 0.261 216 R C -0.196 175.987 176.300 -0.196 0.000 1.341 216 R CA -0.061 55.958 56.100 -0.136 0.000 1.353 216 R CB -0.412 29.845 30.300 -0.071 0.000 1.191 216 R HN 0.571 nan 8.270 nan 0.000 0.590 217 I N -1.989 118.420 120.570 -0.268 0.000 3.264 217 I HA 0.388 4.550 4.170 -0.012 0.000 0.315 217 I C 0.335 176.263 176.117 -0.314 0.000 1.154 217 I CA -1.031 60.074 61.300 -0.324 0.000 0.962 217 I CB 2.152 39.832 38.000 -0.533 0.000 1.265 217 I HN 0.171 nan 8.210 nan 0.000 0.463 218 E N 1.213 121.173 120.200 -0.400 0.000 2.230 218 E HA 0.199 4.541 4.350 -0.012 0.000 0.192 218 E C 0.699 176.733 176.600 -0.944 0.000 0.987 218 E CA 0.536 56.612 56.400 -0.541 0.000 0.841 218 E CB 0.279 29.605 29.700 -0.622 0.000 0.783 218 E HN 0.692 nan 8.360 nan 0.000 0.481 219 A N 2.114 124.342 122.820 -0.986 0.000 2.261 219 A HA 0.212 4.525 4.320 -0.012 0.000 0.323 219 A C 0.081 177.389 177.584 -0.461 0.000 1.107 219 A CA -0.759 50.563 52.037 -1.191 0.000 0.883 219 A CB 0.569 19.032 19.000 -0.894 0.000 1.251 219 A HN 0.081 nan 8.150 nan 0.000 0.502 220 E N 0.307 120.388 120.200 -0.199 0.000 2.413 220 E HA 0.006 4.349 4.350 -0.012 0.000 0.263 220 E C -0.916 175.699 176.600 0.026 0.000 1.015 220 E CA 0.521 56.928 56.400 0.012 0.000 0.916 220 E CB 0.771 30.588 29.700 0.195 0.000 0.947 220 E HN 0.593 nan 8.360 nan 0.000 0.440 221 D N 1.393 121.804 120.400 0.018 0.000 2.379 221 D HA 0.104 4.736 4.640 -0.012 0.000 0.208 221 D C -0.422 175.916 176.300 0.064 0.000 1.065 221 D CA -0.160 53.862 54.000 0.038 0.000 0.848 221 D CB 0.489 41.287 40.800 -0.003 0.000 0.949 221 D HN 0.304 nan 8.370 nan 0.000 0.509 222 T N -0.775 113.836 114.554 0.095 0.000 2.993 222 T HA 0.726 5.068 4.350 -0.012 0.000 0.312 222 T C -0.353 174.479 174.700 0.219 0.000 1.115 222 T CA -0.473 61.694 62.100 0.111 0.000 1.027 222 T CB 2.035 70.956 68.868 0.089 0.000 1.116 222 T HN 0.287 nan 8.240 nan 0.000 0.464 223 G N 0.572 109.534 108.800 0.269 0.000 2.495 223 G HA2 0.631 4.583 3.960 -0.012 0.000 0.294 223 G HA3 0.631 4.583 3.960 -0.012 0.000 0.294 223 G C -2.197 173.002 174.900 0.498 0.000 1.397 223 G CA -0.497 44.884 45.100 0.469 0.000 0.790 223 G HN 0.762 nan 8.290 nan 0.000 0.486 224 V N -0.607 119.604 119.914 0.495 0.000 3.012 224 V HA 0.849 4.961 4.120 -0.012 0.000 0.307 224 V C -0.325 175.936 176.094 0.278 0.000 1.166 224 V CA -0.208 62.339 62.300 0.411 0.000 0.974 224 V CB 1.850 33.871 31.823 0.331 0.000 1.040 224 V HN 1.862 nan 8.190 nan 0.000 0.428 225 A N 2.456 125.404 122.820 0.214 0.000 2.374 225 A HA 0.968 5.280 4.320 -0.012 0.000 0.305 225 A C -0.307 177.321 177.584 0.073 0.000 1.053 225 A CA -0.121 51.948 52.037 0.053 0.000 0.726 225 A CB 1.647 20.596 19.000 -0.085 0.000 1.229 225 A HN 1.552 nan 8.150 nan 0.000 0.431 226 A N 1.875 124.733 122.820 0.064 0.000 2.304 226 A HA 0.828 5.141 4.320 -0.012 0.000 0.301 226 A C -0.558 177.012 177.584 -0.023 0.000 1.132 226 A CA -0.249 51.820 52.037 0.054 0.000 0.819 226 A CB 0.206 19.250 19.000 0.073 0.000 1.094 226 A HN 1.029 nan 8.150 nan 0.000 0.492 227 L N 0.621 121.813 121.223 -0.052 0.000 2.424 227 L HA 0.727 5.060 4.340 -0.012 0.000 0.258 227 L C -0.133 176.655 176.870 -0.137 0.000 0.995 227 L CA -0.607 54.114 54.840 -0.199 0.000 0.821 227 L CB 2.216 44.014 42.059 -0.433 0.000 1.383 227 L HN 0.816 nan 8.230 nan 0.000 0.410 228 R N 0.852 121.229 120.500 -0.205 0.000 2.513 228 R HA 0.437 4.770 4.340 -0.012 0.000 0.301 228 R C -1.617 174.557 176.300 -0.209 0.000 0.968 228 R CA -0.435 55.621 56.100 -0.073 0.000 0.872 228 R CB 1.486 31.767 30.300 -0.031 0.000 1.177 228 R HN 0.562 nan 8.270 nan 0.000 0.444 229 W N 4.420 125.651 121.300 -0.116 0.000 2.313 229 W HA 0.253 4.905 4.660 -0.013 0.000 0.328 229 W C 1.067 177.440 176.519 -0.243 0.000 1.197 229 W CA -0.405 56.782 57.345 -0.264 0.000 1.235 229 W CB 1.274 30.405 29.460 -0.548 0.000 1.158 229 W HN 0.662 nan 8.180 nan 0.000 0.578 230 R N 0.213 120.681 120.500 -0.053 0.000 2.127 230 R HA -0.216 4.117 4.340 -0.012 0.000 0.238 230 R C 1.758 178.082 176.300 0.039 0.000 1.134 230 R CA 1.929 58.018 56.100 -0.019 0.000 0.975 230 R CB -0.268 30.021 30.300 -0.018 0.000 0.865 230 R HN 0.525 nan 8.270 nan 0.000 0.447 231 H N -1.933 117.225 119.070 0.146 0.000 2.556 231 H HA 0.193 4.742 4.556 -0.012 0.000 0.268 231 H C 1.177 176.561 175.328 0.092 0.000 0.996 231 H CA 0.639 56.738 56.048 0.084 0.000 1.157 231 H CB -0.052 29.727 29.762 0.028 0.000 1.355 231 H HN 0.326 nan 8.280 nan 0.000 0.597 232 G N -0.804 108.176 108.800 0.301 0.000 2.213 232 G HA2 -0.223 3.729 3.960 -0.012 0.000 0.226 232 G HA3 -0.223 3.729 3.960 -0.012 0.000 0.226 232 G C 0.735 175.820 174.900 0.308 0.000 0.992 232 G CA 0.026 45.280 45.100 0.255 0.000 0.632 232 G HN 0.901 nan 8.290 nan 0.000 0.511 233 A N 0.014 123.095 122.820 0.435 0.000 2.492 233 A HA 0.691 5.004 4.320 -0.012 0.000 0.236 233 A C 0.471 178.309 177.584 0.423 0.000 1.078 233 A CA 1.236 53.471 52.037 0.330 0.000 0.773 233 A CB 0.203 19.293 19.000 0.150 0.000 1.023 233 A HN 0.796 nan 8.150 nan 0.000 0.504 234 M N -0.239 119.568 119.600 0.345 0.000 2.658 234 M HA 0.673 5.145 4.480 -0.012 0.000 0.295 234 M C 0.231 176.749 176.300 0.363 0.000 1.248 234 M CA 0.208 55.708 55.300 0.334 0.000 0.843 234 M CB 2.918 35.626 32.600 0.180 0.000 1.749 234 M HN 1.106 nan 8.290 nan 0.000 0.464 235 G N 0.014 109.009 108.800 0.326 0.000 2.340 235 G HA2 0.636 4.588 3.960 -0.012 0.000 0.299 235 G HA3 0.636 4.588 3.960 -0.012 0.000 0.299 235 G C -1.974 173.038 174.900 0.188 0.000 1.291 235 G CA -0.339 44.928 45.100 0.278 0.000 0.841 235 G HN 0.901 nan 8.290 nan 0.000 0.500 236 S N -1.619 114.183 115.700 0.170 0.000 2.618 236 S HA 0.808 5.271 4.470 -0.012 0.000 0.277 236 S C -1.202 173.477 174.600 0.133 0.000 1.138 236 S CA -0.699 57.581 58.200 0.134 0.000 0.844 236 S CB 2.039 65.315 63.200 0.127 0.000 1.127 236 S HN 1.587 nan 8.310 nan 0.000 0.474 237 I N 1.439 122.091 120.570 0.137 0.000 2.499 237 I HA 0.534 4.697 4.170 -0.012 0.000 0.288 237 I C -1.743 174.462 176.117 0.146 0.000 1.048 237 I CA -0.615 60.758 61.300 0.122 0.000 1.062 237 I CB 1.383 39.484 38.000 0.168 0.000 1.238 237 I HN 0.739 nan 8.210 nan 0.000 0.426 238 N N 6.983 125.689 118.700 0.011 0.000 2.399 238 N HA 0.507 5.240 4.740 -0.012 0.000 0.284 238 N C -1.549 173.912 175.510 -0.082 0.000 1.025 238 N CA -0.407 52.687 53.050 0.073 0.000 0.885 238 N CB 2.815 41.389 38.487 0.144 0.000 1.339 238 N HN 0.254 nan 8.380 nan 0.000 0.487 239 V N 1.094 120.976 119.914 -0.054 0.000 2.686 239 V HA 0.553 4.666 4.120 -0.012 0.000 0.306 239 V C -0.173 175.887 176.094 -0.057 0.000 1.065 239 V CA -0.410 61.735 62.300 -0.258 0.000 0.894 239 V CB 2.175 33.536 31.823 -0.769 0.000 1.004 239 V HN 0.667 nan 8.190 nan 0.000 0.424 240 T N 4.826 119.401 114.554 0.035 0.000 2.923 240 T HA 0.494 4.837 4.350 -0.012 0.000 0.311 240 T C -0.294 174.452 174.700 0.077 0.000 1.183 240 T CA -0.482 61.655 62.100 0.062 0.000 1.020 240 T CB 1.503 70.426 68.868 0.092 0.000 1.165 240 T HN 0.453 nan 8.240 nan 0.000 0.482 241 M N 4.321 123.970 119.600 0.083 0.000 2.655 241 M HA 0.386 4.859 4.480 -0.012 0.000 0.311 241 M C 0.011 176.371 176.300 0.101 0.000 1.229 241 M CA 0.334 55.704 55.300 0.118 0.000 0.972 241 M CB -0.573 32.109 32.600 0.137 0.000 1.366 241 M HN 0.480 nan 8.290 nan 0.000 0.500 242 L N -0.457 120.817 121.223 0.085 0.000 3.267 242 L HA 0.224 4.557 4.340 -0.012 0.000 0.289 242 L C 0.237 177.144 176.870 0.062 0.000 1.260 242 L CA -0.124 54.756 54.840 0.066 0.000 1.034 242 L CB 0.437 42.527 42.059 0.052 0.000 1.413 242 L HN 0.019 nan 8.230 nan 0.000 0.594 243 T N -0.415 114.181 114.554 0.070 0.000 2.918 243 T HA 0.068 4.411 4.350 -0.012 0.000 0.302 243 T C -0.646 174.095 174.700 0.069 0.000 1.045 243 T CA 0.352 62.492 62.100 0.067 0.000 1.114 243 T CB 0.905 69.834 68.868 0.101 0.000 0.965 243 T HN 0.040 nan 8.240 nan 0.000 0.540 244 Y N 4.906 125.202 120.300 -0.007 0.000 2.320 244 Y HA 0.397 4.943 4.550 -0.007 0.000 0.334 244 Y C -1.553 174.349 175.900 0.003 0.000 1.055 244 Y CA -2.069 56.029 58.100 -0.004 0.000 1.143 244 Y CB 1.472 39.925 38.460 -0.013 0.000 1.193 244 Y HN 0.425 nan 8.280 nan 0.000 0.477 245 P HA 0.088 nan 4.420 nan 0.000 0.280 245 P C -1.525 175.573 177.300 -0.336 0.000 1.431 245 P CA 0.232 62.819 63.100 -0.856 0.000 1.058 245 P CB 0.628 31.628 31.700 -1.168 0.000 1.521 246 Q N -1.058 118.635 119.800 -0.178 0.000 2.702 246 Q HA 0.256 4.588 4.340 -0.012 0.000 0.289 246 Q C -1.431 174.547 176.000 -0.036 0.000 0.923 246 Q CA -0.838 54.899 55.803 -0.110 0.000 0.787 246 Q CB 0.011 28.679 28.738 -0.117 0.000 1.476 246 Q HN -0.340 nan 8.270 nan 0.000 0.402 247 N N 0.899 119.559 118.700 -0.067 0.000 2.030 247 N HA -0.097 4.636 4.740 -0.012 0.000 0.292 247 N C 0.047 175.615 175.510 0.096 0.000 1.315 247 N CA 0.479 53.522 53.050 -0.013 0.000 0.810 247 N CB 0.503 38.837 38.487 -0.256 0.000 1.048 247 N HN 0.614 nan 8.380 nan 0.000 0.492 248 L N 2.092 123.453 121.223 0.230 0.000 2.526 248 L HA 0.409 4.742 4.340 -0.012 0.000 0.210 248 L C 0.076 177.100 176.870 0.257 0.000 1.048 248 L CA 1.320 56.287 54.840 0.213 0.000 0.852 248 L CB 0.201 42.385 42.059 0.208 0.000 1.128 248 L HN 0.530 nan 8.230 nan 0.000 0.482 249 E N -0.980 119.421 120.200 0.334 0.000 2.335 249 E HA 0.569 4.912 4.350 -0.012 0.000 0.280 249 E C -1.394 175.259 176.600 0.089 0.000 0.918 249 E CA -0.213 56.316 56.400 0.214 0.000 0.765 249 E CB 1.916 31.750 29.700 0.224 0.000 1.218 249 E HN 0.166 nan 8.360 nan 0.000 0.425 250 G N 1.815 110.678 108.800 0.105 0.000 3.003 250 G HA2 0.463 4.416 3.960 -0.012 0.000 0.293 250 G HA3 0.463 4.416 3.960 -0.012 0.000 0.293 250 G C -0.672 174.288 174.900 0.100 0.000 1.553 250 G CA -0.244 44.813 45.100 -0.072 0.000 1.078 250 G HN 0.349 nan 8.290 nan 0.000 0.550 251 S N 1.026 116.721 115.700 -0.008 0.000 2.740 251 S HA 0.855 5.318 4.470 -0.012 0.000 0.300 251 S C -0.931 173.727 174.600 0.097 0.000 1.147 251 S CA -0.969 57.283 58.200 0.087 0.000 0.871 251 S CB 2.321 65.545 63.200 0.041 0.000 1.173 251 S HN 0.826 nan 8.310 nan 0.000 0.510 252 I N 0.621 121.254 120.570 0.104 0.000 2.649 252 I HA 0.499 4.662 4.170 -0.012 0.000 0.289 252 I C -1.633 174.523 176.117 0.066 0.000 1.222 252 I CA 0.038 61.393 61.300 0.092 0.000 1.046 252 I CB 2.096 40.166 38.000 0.116 0.000 1.272 252 I HN 0.833 nan 8.210 nan 0.000 0.425 253 T N 7.806 122.381 114.554 0.035 0.000 2.824 253 T HA 0.649 4.992 4.350 -0.012 0.000 0.282 253 T C -0.579 174.097 174.700 -0.040 0.000 0.993 253 T CA -0.335 61.774 62.100 0.016 0.000 0.967 253 T CB 1.371 70.254 68.868 0.024 0.000 0.960 253 T HN 0.295 nan 8.240 nan 0.000 0.441 254 I N 3.765 124.288 120.570 -0.079 0.000 2.466 254 I HA 0.488 4.651 4.170 -0.012 0.000 0.289 254 I C -0.971 175.054 176.117 -0.153 0.000 1.026 254 I CA -0.889 60.276 61.300 -0.226 0.000 1.078 254 I CB 1.840 39.573 38.000 -0.445 0.000 1.249 254 I HN 0.313 nan 8.210 nan 0.000 0.429 255 L N 5.453 126.583 121.223 -0.155 0.000 2.385 255 L HA 0.853 5.186 4.340 -0.012 0.000 0.273 255 L C 0.111 176.928 176.870 -0.089 0.000 0.990 255 L CA -0.436 54.376 54.840 -0.047 0.000 0.821 255 L CB 1.983 44.056 42.059 0.023 0.000 1.279 255 L HN 0.735 nan 8.230 nan 0.000 0.412 256 G N 0.470 109.246 108.800 -0.040 0.000 2.949 256 G HA2 0.265 4.218 3.960 -0.012 0.000 0.285 256 G HA3 0.265 4.218 3.960 -0.012 0.000 0.285 256 G C 0.136 174.906 174.900 -0.217 0.000 1.395 256 G CA -0.275 44.651 45.100 -0.290 0.000 0.901 256 G HN 0.670 nan 8.290 nan 0.000 0.519 257 E N -0.530 119.394 120.200 -0.459 0.000 2.153 257 E HA -0.112 4.231 4.350 -0.012 0.000 0.194 257 E C 0.958 177.550 176.600 -0.013 0.000 0.988 257 E CA 1.411 57.775 56.400 -0.061 0.000 0.811 257 E CB -0.081 29.573 29.700 -0.077 0.000 0.746 257 E HN 0.464 nan 8.360 nan 0.000 0.466 258 K N -1.076 119.282 120.400 -0.070 0.000 3.209 258 K HA 0.430 4.743 4.320 -0.012 0.000 0.202 258 K C -0.435 176.051 176.600 -0.190 0.000 1.109 258 K CA -0.178 56.063 56.287 -0.076 0.000 0.968 258 K CB 1.305 33.785 32.500 -0.033 0.000 0.732 258 K HN 0.083 nan 8.250 nan 0.000 0.450 259 G N 0.409 109.015 108.800 -0.323 0.000 2.716 259 G HA2 0.387 4.340 3.960 -0.012 0.000 0.299 259 G HA3 0.387 4.340 3.960 -0.012 0.000 0.299 259 G C -1.523 173.057 174.900 -0.532 0.000 1.450 259 G CA -0.422 44.144 45.100 -0.889 0.000 0.968 259 G HN -0.044 nan 8.290 nan 0.000 0.566 260 T N 1.358 115.458 114.554 -0.757 0.000 2.965 260 T HA 0.557 4.900 4.350 -0.012 0.000 0.306 260 T C -0.413 174.056 174.700 -0.386 0.000 0.991 260 T CA -0.333 61.567 62.100 -0.332 0.000 1.001 260 T CB 1.460 70.190 68.868 -0.230 0.000 0.984 260 T HN 0.547 nan 8.240 nan 0.000 0.446 261 V N 3.443 123.277 119.914 -0.133 0.000 2.715 261 V HA 0.702 4.814 4.120 -0.012 0.000 0.310 261 V C -0.009 176.113 176.094 0.046 0.000 1.054 261 V CA -1.071 61.182 62.300 -0.079 0.000 0.928 261 V CB 2.188 34.013 31.823 0.004 0.000 1.007 261 V HN 0.727 nan 8.190 nan 0.000 0.437 262 R N 2.294 122.862 120.500 0.113 0.000 2.518 262 R HA 0.597 4.930 4.340 -0.012 0.000 0.296 262 R C -1.962 174.436 176.300 0.162 0.000 1.080 262 R CA -0.370 55.800 56.100 0.117 0.000 0.922 262 R CB 1.860 32.213 30.300 0.088 0.000 1.184 262 R HN 0.569 nan 8.270 nan 0.000 0.445 263 V N 4.471 124.484 119.914 0.164 0.000 2.385 263 V HA 0.567 4.679 4.120 -0.012 0.000 0.269 263 V C 0.794 176.972 176.094 0.140 0.000 1.043 263 V CA -0.099 62.301 62.300 0.167 0.000 0.906 263 V CB 0.932 32.863 31.823 0.181 0.000 0.995 263 V HN 0.926 nan 8.190 nan 0.000 0.467 264 G N 2.521 111.399 108.800 0.130 0.000 3.251 264 G HA2 0.902 4.854 3.960 -0.012 0.000 0.248 264 G HA3 0.902 4.854 3.960 -0.012 0.000 0.248 264 G C -0.014 174.961 174.900 0.126 0.000 1.320 264 G CA -0.197 44.975 45.100 0.120 0.000 0.982 264 G HN 1.392 nan 8.290 nan 0.000 0.575 265 G N -2.462 106.411 108.800 0.122 0.000 2.447 265 G HA2 0.051 4.004 3.960 -0.012 0.000 0.220 265 G HA3 0.051 4.004 3.960 -0.012 0.000 0.220 265 G C 0.562 175.560 174.900 0.163 0.000 1.261 265 G CA 0.226 45.403 45.100 0.128 0.000 1.000 265 G HN 1.360 nan 8.290 nan 0.000 0.515 266 V N 0.666 120.681 119.914 0.168 0.000 3.129 266 V HA 0.447 4.559 4.120 -0.012 0.000 0.259 266 V C 1.728 178.041 176.094 0.366 0.000 1.116 266 V CA 2.691 65.129 62.300 0.230 0.000 1.127 266 V CB 0.194 32.083 31.823 0.110 0.000 0.742 266 V HN 2.126 nan 8.190 nan 0.000 0.474 267 A N -0.340 122.660 122.820 0.301 0.000 3.464 267 A HA 0.466 4.779 4.320 -0.012 0.000 0.243 267 A C 0.380 178.122 177.584 0.264 0.000 1.100 267 A CA 0.157 52.415 52.037 0.368 0.000 0.957 267 A CB 0.210 19.372 19.000 0.270 0.000 1.340 267 A HN 1.128 nan 8.150 nan 0.000 0.645 268 V N -0.122 119.957 119.914 0.275 0.000 5.500 268 V HA -0.331 3.781 4.120 -0.012 0.000 0.218 268 V C 0.766 176.942 176.094 0.137 0.000 0.706 268 V CA 1.901 64.316 62.300 0.192 0.000 0.574 268 V CB -2.452 29.468 31.823 0.161 0.000 0.227 268 V HN 1.060 nan 8.190 nan 0.000 0.528 269 N N 0.512 119.289 118.700 0.128 0.000 2.360 269 N HA 0.044 4.777 4.740 -0.012 0.000 0.211 269 N C 0.893 176.450 175.510 0.078 0.000 1.147 269 N CA 0.159 53.264 53.050 0.093 0.000 0.866 269 N CB 0.749 39.287 38.487 0.084 0.000 1.206 269 N HN 0.759 nan 8.380 nan 0.000 0.478 270 R N 1.441 121.995 120.500 0.089 0.000 2.288 270 R HA 0.409 4.742 4.340 -0.012 0.000 0.326 270 R C -0.713 175.643 176.300 0.094 0.000 0.959 270 R CA -0.485 55.661 56.100 0.076 0.000 0.834 270 R CB 0.794 31.138 30.300 0.074 0.000 1.157 270 R HN 0.027 nan 8.270 nan 0.000 0.470 271 I N 5.054 125.676 120.570 0.085 0.000 2.471 271 I HA -0.060 4.103 4.170 -0.012 0.000 0.294 271 I C 0.303 176.499 176.117 0.132 0.000 1.123 271 I CA 0.362 61.740 61.300 0.130 0.000 1.336 271 I CB 0.643 38.706 38.000 0.104 0.000 1.430 271 I HN 0.595 nan 8.210 nan 0.000 0.533 272 D N 4.876 125.361 120.400 0.142 0.000 2.325 272 D HA 0.101 4.734 4.640 -0.012 0.000 0.225 272 D C -0.041 176.336 176.300 0.128 0.000 1.096 272 D CA 0.620 54.691 54.000 0.118 0.000 0.844 272 D CB 0.218 41.080 40.800 0.103 0.000 0.925 272 D HN 0.458 nan 8.370 nan 0.000 0.513 273 E N 0.022 120.333 120.200 0.184 0.000 3.287 273 E HA 0.113 4.455 4.350 -0.012 0.000 0.355 273 E C -2.163 174.594 176.600 0.262 0.000 1.027 273 E CA -0.539 55.960 56.400 0.164 0.000 0.840 273 E CB 0.481 30.238 29.700 0.095 0.000 1.273 273 E HN -0.041 nan 8.360 nan 0.000 0.458 274 W N 6.921 128.228 121.300 0.011 0.000 2.525 274 W HA 0.423 5.075 4.660 -0.012 0.000 0.294 274 W C -1.524 174.996 176.519 0.002 0.000 1.044 274 W CA -0.430 56.935 57.345 0.034 0.000 1.169 274 W CB 0.634 30.154 29.460 0.100 0.000 1.042 274 W HN 0.512 nan 8.180 nan 0.000 0.316 275 K N 4.388 124.548 120.400 -0.400 0.000 2.464 275 K HA 0.774 5.087 4.320 -0.012 0.000 0.253 275 K C -1.317 174.833 176.600 -0.751 0.000 0.933 275 K CA -0.657 55.439 56.287 -0.319 0.000 0.801 275 K CB 2.716 35.092 32.500 -0.207 0.000 1.271 275 K HN 0.048 nan 8.250 nan 0.000 0.430 276 F N -0.184 119.637 119.950 -0.215 0.000 2.613 276 F HA 0.403 4.923 4.527 -0.012 0.000 0.310 276 F C 0.384 176.103 175.800 -0.135 0.000 1.085 276 F CA -1.093 56.762 58.000 -0.243 0.000 0.945 276 F CB 2.121 40.946 39.000 -0.292 0.000 1.298 276 F HN 0.666 nan 8.300 nan 0.000 0.455 277 A N 1.170 124.021 122.820 0.052 0.000 2.291 277 A HA 0.368 4.681 4.320 -0.012 0.000 0.220 277 A C -0.329 177.277 177.584 0.038 0.000 1.262 277 A CA 0.479 52.530 52.037 0.024 0.000 0.867 277 A CB -0.732 18.268 19.000 -0.000 0.000 0.888 277 A HN 0.705 nan 8.150 nan 0.000 0.487 278 E N -0.323 119.917 120.200 0.067 0.000 2.677 278 E HA 0.252 4.595 4.350 -0.012 0.000 0.330 278 E C -3.060 173.539 176.600 -0.003 0.000 0.933 278 E CA -1.239 55.172 56.400 0.018 0.000 0.797 278 E CB 1.052 30.743 29.700 -0.016 0.000 1.326 278 E HN 0.138 nan 8.360 nan 0.000 0.404 302 P HA -0.166 nan 4.420 nan 0.000 0.215 302 P C 1.144 178.594 177.300 0.250 0.000 1.163 302 P CA 1.470 64.720 63.100 0.250 0.000 0.894 302 P CB 0.071 31.853 31.700 0.138 0.000 0.791 303 L N -2.441 118.880 121.223 0.164 0.000 2.079 303 L HA -0.174 4.159 4.340 -0.012 0.000 0.210 303 L C 2.702 179.643 176.870 0.118 0.000 1.081 303 L CA 1.743 56.659 54.840 0.127 0.000 0.752 303 L CB -2.002 40.103 42.059 0.075 0.000 0.896 303 L HN -0.035 nan 8.230 nan 0.000 0.433 304 Y N -1.393 118.889 120.300 -0.030 0.000 2.200 304 Y HA -0.290 4.253 4.550 -0.012 0.000 0.290 304 Y C 2.508 178.299 175.900 -0.182 0.000 1.137 304 Y CA 1.318 59.333 58.100 -0.141 0.000 1.163 304 Y CB -0.240 38.065 38.460 -0.257 0.000 0.988 304 Y HN 0.052 nan 8.280 nan 0.000 0.518 305 Y N 0.599 120.828 120.300 -0.119 0.000 2.315 305 Y HA -0.258 4.285 4.550 -0.012 0.000 0.288 305 Y C 2.334 177.979 175.900 -0.424 0.000 1.154 305 Y CA 1.738 59.653 58.100 -0.308 0.000 1.229 305 Y CB -0.604 37.721 38.460 -0.224 0.000 0.980 305 Y HN 0.286 nan 8.280 nan 0.000 0.540 306 D N 0.095 120.421 120.400 -0.123 0.000 2.092 306 D HA -0.244 4.389 4.640 -0.012 0.000 0.193 306 D C 2.052 178.258 176.300 -0.156 0.000 0.994 306 D CA 1.654 55.595 54.000 -0.097 0.000 0.828 306 D CB -0.498 40.368 40.800 0.111 0.000 0.963 306 D HN 0.291 nan 8.370 nan 0.000 0.450 307 N N -0.034 118.547 118.700 -0.198 0.000 2.188 307 N HA -0.127 4.606 4.740 -0.012 0.000 0.184 307 N C 1.986 177.319 175.510 -0.295 0.000 1.018 307 N CA 1.455 54.387 53.050 -0.198 0.000 0.858 307 N CB 0.082 38.461 38.487 -0.179 0.000 0.989 307 N HN 0.133 nan 8.380 nan 0.000 0.426 308 V N 1.264 120.858 119.914 -0.533 0.000 2.324 308 V HA -0.230 3.882 4.120 -0.012 0.000 0.250 308 V C 2.438 178.330 176.094 -0.337 0.000 1.060 308 V CA 1.475 63.375 62.300 -0.666 0.000 1.042 308 V CB -0.536 30.855 31.823 -0.720 0.000 0.650 308 V HN 0.226 nan 8.190 nan 0.000 0.450 309 I N 0.037 120.486 120.570 -0.201 0.000 2.235 309 I HA -0.125 4.038 4.170 -0.012 0.000 0.241 309 I C 2.454 178.519 176.117 -0.088 0.000 1.085 309 I CA 1.124 62.358 61.300 -0.111 0.000 1.378 309 I CB -0.528 37.397 38.000 -0.126 0.000 1.076 309 I HN 0.247 nan 8.210 nan 0.000 0.415 310 N N 0.106 118.761 118.700 -0.075 0.000 2.242 310 N HA -0.279 4.454 4.740 -0.012 0.000 0.191 310 N C 1.840 177.337 175.510 -0.022 0.000 1.005 310 N CA 1.770 54.800 53.050 -0.033 0.000 0.877 310 N CB -0.516 37.958 38.487 -0.021 0.000 0.983 310 N HN 0.484 nan 8.380 nan 0.000 0.439 311 C N 0.289 119.574 119.300 -0.025 0.000 2.538 311 C HA 0.192 4.645 4.460 -0.012 0.000 0.281 311 C C 2.618 177.620 174.990 0.021 0.000 1.320 311 C CA -0.236 58.804 59.018 0.035 0.000 1.714 311 C CB -0.994 26.835 27.740 0.149 0.000 2.095 311 C HN 0.348 nan 8.230 nan 0.000 0.497 312 L N 0.693 121.898 121.223 -0.029 0.000 2.265 312 L HA -0.046 4.287 4.340 -0.012 0.000 0.215 312 L C 2.669 179.487 176.870 -0.086 0.000 1.117 312 L CA 1.185 55.953 54.840 -0.120 0.000 0.782 312 L CB -0.555 41.370 42.059 -0.224 0.000 0.914 312 L HN 0.383 nan 8.230 nan 0.000 0.441 313 R N -0.019 120.449 120.500 -0.054 0.000 2.299 313 R HA 0.094 4.426 4.340 -0.012 0.000 0.197 313 R C 1.204 177.495 176.300 -0.015 0.000 0.971 313 R CA 0.577 56.657 56.100 -0.034 0.000 1.030 313 R CB 0.084 30.368 30.300 -0.026 0.000 0.932 313 R HN 0.399 nan 8.270 nan 0.000 0.477 314 G N 1.302 110.097 108.800 -0.007 0.000 2.149 314 G HA2 -0.212 3.740 3.960 -0.012 0.000 0.235 314 G HA3 -0.212 3.740 3.960 -0.012 0.000 0.235 314 G C 0.055 174.959 174.900 0.008 0.000 1.018 314 G CA 0.250 45.353 45.100 0.005 0.000 0.728 314 G HN 0.306 nan 8.290 nan 0.000 0.508 315 D N -0.936 119.468 120.400 0.007 0.000 2.407 315 D HA 0.278 4.910 4.640 -0.012 0.000 0.208 315 D C 1.598 177.906 176.300 0.014 0.000 1.083 315 D CA 1.232 55.237 54.000 0.009 0.000 0.844 315 D CB 0.510 41.313 40.800 0.006 0.000 0.967 315 D HN 0.849 nan 8.370 nan 0.000 0.506 316 C N -1.479 117.833 119.300 0.019 0.000 3.188 316 C HA 0.637 5.090 4.460 -0.012 0.000 0.375 316 C C -0.954 174.056 174.990 0.033 0.000 2.362 316 C CA -0.810 58.223 59.018 0.025 0.000 1.150 316 C CB 2.215 29.969 27.740 0.024 0.000 2.728 316 C HN -0.198 nan 8.230 nan 0.000 0.419 317 E N 1.663 121.887 120.200 0.039 0.000 2.256 317 E HA 0.681 5.024 4.350 -0.012 0.000 0.267 317 E C -2.775 173.863 176.600 0.063 0.000 0.892 317 E CA -1.472 54.955 56.400 0.044 0.000 0.775 317 E CB 2.010 31.731 29.700 0.035 0.000 1.207 317 E HN 0.604 nan 8.360 nan 0.000 0.420 318 P HA 0.225 nan 4.420 nan 0.000 0.276 318 P C 0.015 177.374 177.300 0.098 0.000 1.230 318 P CA 0.003 63.185 63.100 0.136 0.000 0.776 318 P CB 0.932 32.745 31.700 0.189 0.000 0.888 319 E N 0.678 120.934 120.200 0.092 0.000 2.274 319 E HA -0.036 4.307 4.350 -0.012 0.000 0.194 319 E C -0.052 176.608 176.600 0.101 0.000 0.996 319 E CA 1.035 57.488 56.400 0.087 0.000 0.840 319 E CB 0.033 29.774 29.700 0.068 0.000 0.772 319 E HN 0.452 nan 8.360 nan 0.000 0.491 320 T N 1.974 116.621 114.554 0.157 0.000 3.418 320 T HA 0.066 4.409 4.350 -0.012 0.000 0.315 320 T C -0.926 173.867 174.700 0.155 0.000 1.447 320 T CA -0.683 61.514 62.100 0.161 0.000 1.641 320 T CB 0.262 69.272 68.868 0.237 0.000 0.904 320 T HN 0.149 nan 8.240 nan 0.000 0.640 321 D N 0.408 120.841 120.400 0.056 0.000 2.478 321 D HA 0.351 4.984 4.640 -0.012 0.000 0.274 321 D C 1.777 178.060 176.300 -0.028 0.000 1.234 321 D CA -0.382 53.591 54.000 -0.046 0.000 1.069 321 D CB -0.091 40.644 40.800 -0.108 0.000 1.113 321 D HN 0.187 nan 8.370 nan 0.000 0.571 322 G N -0.796 107.959 108.800 -0.074 0.000 2.418 322 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.217 322 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.217 322 G C 1.639 176.523 174.900 -0.026 0.000 1.158 322 G CA 0.592 45.662 45.100 -0.051 0.000 0.771 322 G HN 0.428 nan 8.290 nan 0.000 0.545 323 R N -0.056 120.430 120.500 -0.023 0.000 2.120 323 R HA -0.043 4.290 4.340 -0.012 0.000 0.234 323 R C 2.442 178.765 176.300 0.038 0.000 1.123 323 R CA 1.371 57.475 56.100 0.005 0.000 0.975 323 R CB -0.143 30.160 30.300 0.005 0.000 0.866 323 R HN 0.399 nan 8.270 nan 0.000 0.446 324 E N -0.138 120.085 120.200 0.039 0.000 2.072 324 E HA -0.084 4.259 4.350 -0.012 0.000 0.191 324 E C 1.909 178.543 176.600 0.056 0.000 0.985 324 E CA 1.529 57.963 56.400 0.058 0.000 0.801 324 E CB -0.408 29.324 29.700 0.053 0.000 0.750 324 E HN 0.325 nan 8.360 nan 0.000 0.452 325 G N 0.479 109.305 108.800 0.044 0.000 2.470 325 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.220 325 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.220 325 G C 1.514 176.459 174.900 0.076 0.000 1.121 325 G CA 0.689 45.818 45.100 0.048 0.000 0.766 325 G HN 0.290 nan 8.290 nan 0.000 0.553 326 L N -0.236 121.038 121.223 0.085 0.000 2.156 326 L HA -0.071 4.261 4.340 -0.012 0.000 0.208 326 L C 3.105 180.112 176.870 0.228 0.000 1.095 326 L CA 0.549 55.487 54.840 0.164 0.000 0.770 326 L CB -0.290 41.836 42.059 0.113 0.000 0.914 326 L HN 0.179 nan 8.230 nan 0.000 0.439 327 Q N 0.162 120.047 119.800 0.142 0.000 2.047 327 Q HA -0.256 4.076 4.340 -0.012 0.000 0.211 327 Q C 2.419 178.462 176.000 0.073 0.000 1.005 327 Q CA 2.385 58.249 55.803 0.102 0.000 0.866 327 Q CB -0.890 27.906 28.738 0.097 0.000 0.938 327 Q HN 0.624 nan 8.270 nan 0.000 0.414 328 S N 0.147 115.892 115.700 0.075 0.000 2.414 328 S HA -0.067 4.395 4.470 -0.012 0.000 0.227 328 S C 1.975 176.597 174.600 0.037 0.000 1.022 328 S CA 0.812 59.039 58.200 0.046 0.000 0.958 328 S CB -0.411 62.817 63.200 0.046 0.000 0.797 328 S HN 0.244 nan 8.310 nan 0.000 0.493 329 L N 2.167 123.451 121.223 0.102 0.000 2.083 329 L HA 0.156 4.489 4.340 -0.012 0.000 0.209 329 L C 2.639 179.566 176.870 0.094 0.000 1.083 329 L CA 1.684 56.612 54.840 0.147 0.000 0.752 329 L CB -1.137 41.073 42.059 0.251 0.000 0.899 329 L HN 0.364 nan 8.230 nan 0.000 0.433 330 A N -0.746 122.102 122.820 0.047 0.000 1.898 330 A HA -0.148 4.164 4.320 -0.012 0.000 0.216 330 A C 2.326 179.709 177.584 -0.335 0.000 1.181 330 A CA 1.772 53.572 52.037 -0.397 0.000 0.620 330 A CB -0.830 17.904 19.000 -0.443 0.000 0.819 330 A HN 0.477 nan 8.150 nan 0.000 0.442 331 L N -0.592 120.510 121.223 -0.202 0.000 2.017 331 L HA -0.168 4.164 4.340 -0.012 0.000 0.208 331 L C 2.577 179.297 176.870 -0.250 0.000 1.073 331 L CA 1.292 56.005 54.840 -0.212 0.000 0.745 331 L CB -0.369 41.606 42.059 -0.140 0.000 0.894 331 L HN 0.418 nan 8.230 nan 0.000 0.432 332 L N -0.915 120.178 121.223 -0.217 0.000 2.079 332 L HA -0.248 4.085 4.340 -0.012 0.000 0.210 332 L C 2.482 179.087 176.870 -0.441 0.000 1.081 332 L CA 1.646 56.283 54.840 -0.338 0.000 0.752 332 L CB -0.667 41.254 42.059 -0.231 0.000 0.896 332 L HN 0.328 nan 8.230 nan 0.000 0.433 333 T N -0.448 113.934 114.554 -0.285 0.000 2.770 333 T HA -0.090 4.253 4.350 -0.012 0.000 0.263 333 T C 2.023 176.563 174.700 -0.266 0.000 1.039 333 T CA 1.101 63.065 62.100 -0.227 0.000 1.142 333 T CB -0.219 68.500 68.868 -0.249 0.000 0.868 333 T HN 0.429 nan 8.240 nan 0.000 0.435 334 A N 1.319 123.943 122.820 -0.327 0.000 1.908 334 A HA -0.070 4.242 4.320 -0.012 0.000 0.218 334 A C 2.294 179.700 177.584 -0.297 0.000 1.181 334 A CA 1.327 53.180 52.037 -0.307 0.000 0.627 334 A CB -0.873 17.941 19.000 -0.310 0.000 0.818 334 A HN 0.524 nan 8.150 nan 0.000 0.445 335 I N -1.915 118.449 120.570 -0.343 0.000 2.252 335 I HA -0.231 3.932 4.170 -0.012 0.000 0.245 335 I C 2.336 178.316 176.117 -0.228 0.000 1.102 335 I CA 1.207 62.274 61.300 -0.387 0.000 1.385 335 I CB -0.338 37.313 38.000 -0.581 0.000 1.064 335 I HN 0.349 nan 8.210 nan 0.000 0.414 336 Y N 1.007 121.143 120.300 -0.274 0.000 2.263 336 Y HA -0.061 4.482 4.550 -0.012 0.000 0.292 336 Y C 2.671 178.423 175.900 -0.247 0.000 1.130 336 Y CA 0.741 58.709 58.100 -0.220 0.000 1.179 336 Y CB -0.788 37.587 38.460 -0.142 0.000 0.998 336 Y HN 0.077 nan 8.280 nan 0.000 0.532 337 R N -0.881 119.568 120.500 -0.085 0.000 2.096 337 R HA -0.144 4.189 4.340 -0.012 0.000 0.235 337 R C 2.628 178.805 176.300 -0.205 0.000 1.127 337 R CA 1.412 57.421 56.100 -0.152 0.000 0.968 337 R CB -0.495 29.704 30.300 -0.168 0.000 0.861 337 R HN 0.126 nan 8.270 nan 0.000 0.440 338 S N 0.407 115.944 115.700 -0.273 0.000 2.348 338 S HA -0.134 4.329 4.470 -0.012 0.000 0.221 338 S C 2.071 176.406 174.600 -0.442 0.000 1.033 338 S CA 1.258 59.204 58.200 -0.423 0.000 1.010 338 S CB -0.155 62.700 63.200 -0.575 0.000 0.891 338 S HN 0.455 nan 8.310 nan 0.000 0.442 339 A N 1.802 124.425 122.820 -0.329 0.000 1.940 339 A HA -0.143 4.170 4.320 -0.012 0.000 0.219 339 A C 2.183 179.683 177.584 -0.140 0.000 1.176 339 A CA 1.840 53.749 52.037 -0.213 0.000 0.631 339 A CB -0.652 18.300 19.000 -0.080 0.000 0.814 339 A HN 0.658 nan 8.150 nan 0.000 0.446 340 R N -0.817 119.587 120.500 -0.160 0.000 2.080 340 R HA -0.073 4.260 4.340 -0.012 0.000 0.222 340 R C 0.749 176.981 176.300 -0.113 0.000 1.107 340 R CA 1.492 57.507 56.100 -0.141 0.000 0.980 340 R CB -0.210 29.969 30.300 -0.203 0.000 0.879 340 R HN 0.329 nan 8.270 nan 0.000 0.439 341 D N -0.572 119.747 120.400 -0.135 0.000 2.323 341 D HA 0.100 4.733 4.640 -0.012 0.000 0.209 341 D C 0.862 177.119 176.300 -0.073 0.000 0.973 341 D CA 1.181 55.121 54.000 -0.101 0.000 0.874 341 D CB 0.507 41.241 40.800 -0.110 0.000 0.930 341 D HN 0.554 nan 8.370 nan 0.000 0.521 342 G N 0.243 108.979 108.800 -0.107 0.000 2.137 342 G HA2 -0.206 3.746 3.960 -0.012 0.000 0.237 342 G HA3 -0.206 3.746 3.960 -0.012 0.000 0.237 342 G C 0.013 174.980 174.900 0.112 0.000 1.002 342 G CA 0.338 45.447 45.100 0.014 0.000 0.702 342 G HN 0.350 nan 8.290 nan 0.000 0.515 343 V N -0.469 119.423 119.914 -0.037 0.000 3.114 343 V HA 0.685 4.798 4.120 -0.012 0.000 0.308 343 V C 0.655 176.749 176.094 0.000 0.000 1.168 343 V CA -1.061 61.279 62.300 0.067 0.000 1.015 343 V CB 1.968 33.781 31.823 -0.016 0.000 1.050 343 V HN 0.510 nan 8.190 nan 0.000 0.433 344 R N 3.627 124.201 120.500 0.124 0.000 2.442 344 R HA 0.347 4.680 4.340 -0.012 0.000 0.291 344 R C -1.083 175.174 176.300 -0.071 0.000 1.069 344 R CA -0.156 55.981 56.100 0.062 0.000 1.022 344 R CB 0.386 30.718 30.300 0.053 0.000 0.976 344 R HN 0.515 nan 8.270 nan 0.000 0.443 345 I N 7.794 128.282 120.570 -0.137 0.000 2.382 345 I HA 0.348 4.510 4.170 -0.012 0.000 0.286 345 I C -2.163 173.856 176.117 -0.163 0.000 1.002 345 I CA -2.612 58.590 61.300 -0.163 0.000 1.135 345 I CB 1.442 39.314 38.000 -0.214 0.000 1.288 345 I HN 0.593 nan 8.210 nan 0.000 0.448 346 P HA 0.570 nan 4.420 nan 0.000 0.285 346 P C -1.062 176.143 177.300 -0.159 0.000 1.280 346 P CA -0.622 62.396 63.100 -0.136 0.000 0.862 346 P CB 2.132 33.773 31.700 -0.097 0.000 1.153 347 L N 1.216 122.346 121.223 -0.155 0.000 2.303 347 L HA 0.598 4.931 4.340 -0.012 0.000 0.266 347 L C -1.855 174.953 176.870 -0.103 0.000 1.011 347 L CA -2.165 52.581 54.840 -0.158 0.000 0.818 347 L CB 1.446 43.399 42.059 -0.176 0.000 1.326 347 L HN 0.316 nan 8.230 nan 0.000 0.435 348 P HA 0.296 nan 4.420 nan 0.000 0.277 348 P C -0.877 176.356 177.300 -0.112 0.000 1.240 348 P CA -0.483 62.563 63.100 -0.090 0.000 0.798 348 P CB 0.949 32.639 31.700 -0.016 0.000 0.979 349 L N 1.293 122.392 121.223 -0.207 0.000 2.472 349 L HA 0.182 4.515 4.340 -0.012 0.000 0.260 349 L C 1.184 178.050 176.870 -0.007 0.000 1.209 349 L CA -0.415 54.281 54.840 -0.239 0.000 0.817 349 L CB -0.096 41.566 42.059 -0.663 0.000 1.106 349 L HN 0.345 nan 8.230 nan 0.000 0.479 350 D N 0.000 120.420 120.400 0.033 0.000 6.856 350 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 350 D CA 0.000 54.085 54.000 0.142 0.000 0.868 350 D CB 0.000 40.849 40.800 0.081 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683